Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/247750/Gau-28731.inp" -scrdir="/scratch/webmo-13362/247750/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28732. 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 1-Apr-2018 ****************************************** %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; ------ 14. A2 ------ 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 C 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 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 H 15 B15 14 A14 13 D13 0 H 14 B16 13 A15 12 D14 0 C 13 B17 12 A16 11 D15 0 C 18 B18 13 A17 12 D16 0 H 19 B19 18 A18 13 D17 0 H 19 B20 18 A19 13 D18 0 H 19 B21 18 A20 13 D19 0 O 18 B22 19 A21 20 D20 0 H 12 B23 11 A22 10 D21 0 H 11 B24 10 A23 15 D22 0 H 4 B25 3 A24 2 D23 0 H 3 B26 2 A25 7 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.50467 B2 1.39381 B3 1.38481 B4 1.39605 B5 1.3936 B6 1.38741 B7 1.08423 B8 1.08375 B9 1.48062 B10 1.39869 B11 1.38208 B12 1.3944 B13 1.39276 B14 1.38617 B15 1.0832 B16 1.08284 B17 1.49692 B18 1.5111 B19 1.08666 B20 1.09175 B21 1.09177 B22 1.20852 B23 1.08271 B24 1.08338 B25 1.08371 B26 1.08467 B27 1.08965 B28 1.09105 B29 1.09245 A1 120.64057 A2 121.14175 A3 120.79954 A4 118.1323 A5 120.82518 A6 119.44712 A7 119.56899 A8 120.89634 A9 120.78175 A10 120.82618 A11 120.47835 A12 119.00462 A13 120.47602 A14 119.77557 A15 120.40022 A16 118.61522 A17 118.51408 A18 108.69356 A19 110.50277 A20 110.42812 A21 120.87261 A22 121.14882 A23 119.34605 A24 119.63959 A25 119.35135 A26 111.20951 A27 111.03684 A28 110.78446 D1 -179.28027 D2 0.18766 D3 -0.18454 D4 -0.0514 D5 -179.09475 D6 -178.18934 D7 -179.98692 D8 39.18112 D9 -179.99056 D10 0.01383 D11 -0.03796 D12 0.03815 D13 178.45604 D14 179.51356 D15 179.98485 D16 -179.8615 D17 -179.99098 D18 -59.45655 D19 59.54452 D20 0.05672 D21 -179.44283 D22 -178.46193 D23 178.7428 D24 179.75118 D25 -166.42119 D26 -45.77629 D27 73.6006 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 1.504667 3 6 0 1.199205 0.000000 2.215022 4 6 0 1.211366 -0.014888 3.599703 5 6 0 0.018590 -0.034291 4.324866 6 6 0 -1.181349 -0.034264 3.616165 7 6 0 -1.187692 -0.014394 2.228911 8 1 0 -2.134250 0.000107 1.700358 9 1 0 -2.121127 -0.019332 4.155715 10 6 0 0.029088 -0.049943 5.805362 11 6 0 0.958119 0.710774 6.522682 12 6 0 0.968868 0.696698 7.904645 13 6 0 0.050611 -0.079149 8.611200 14 6 0 -0.877707 -0.838757 7.903391 15 6 0 -0.887722 -0.824008 6.517332 16 1 0 -1.598285 -1.438416 5.977964 17 1 0 -1.595967 -1.455467 8.429043 18 6 0 0.099879 -0.063524 10.107226 19 6 0 -0.894229 -0.907607 10.870572 20 1 0 -0.717014 -0.777434 11.934747 21 1 0 -1.915804 -0.609440 10.626843 22 1 0 -0.784078 -1.960588 10.604010 23 8 0 0.917982 0.609313 10.689053 24 1 0 1.679849 1.290396 8.465251 25 1 0 1.660313 1.336482 5.984969 26 1 0 2.157831 -0.035197 4.127164 27 1 0 2.138465 0.006972 1.672578 28 1 0 -0.987443 0.238501 -0.394212 29 1 0 0.710245 0.729757 -0.391651 30 1 0 0.288359 -0.979800 -0.387658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504667 0.000000 3 C 2.518812 1.393807 0.000000 4 C 3.798090 2.420084 1.384815 0.000000 5 C 4.325042 2.820469 2.417948 1.396049 0.000000 6 C 3.804393 2.419749 2.762502 2.392851 1.393597 7 C 2.525641 1.391168 2.386981 2.763069 2.418376 8 H 2.728780 2.143202 3.372951 3.847191 3.394693 9 H 4.665782 3.395233 3.845942 3.378562 2.146444 10 C 5.805650 4.301083 3.776534 2.502787 1.480616 11 C 6.630881 5.157875 4.372558 3.022338 2.503644 12 C 7.994217 6.510284 5.736746 4.370089 3.775207 13 C 8.611713 7.107154 6.498971 5.144568 4.286688 14 C 7.996091 6.512876 6.113479 4.854350 3.775759 15 C 6.628926 5.156923 4.852229 3.684210 2.500392 16 H 6.352922 4.963259 4.904562 3.946733 2.705289 17 H 8.701394 7.253446 6.967455 5.768787 4.633660 18 C 10.107919 8.603374 7.968654 6.601941 5.783005 19 C 10.944987 9.452173 8.951244 7.622074 6.666497 20 H 11.981515 10.483563 9.937272 8.589127 7.681385 21 H 10.815337 9.341082 8.990742 7.714492 6.617219 22 H 10.812203 9.341131 8.840388 7.538426 6.616839 23 O 10.745687 9.250237 8.500562 7.122821 6.459567 24 H 8.726253 7.275764 6.400118 5.059328 4.653748 25 H 6.353162 4.961444 4.026326 2.777993 2.707436 26 H 4.657355 3.396316 2.139273 1.083708 2.148358 27 H 2.714885 2.145059 1.084667 2.138645 3.395616 28 H 1.089647 2.153524 3.412684 4.566215 4.832827 29 H 1.091047 2.152444 2.750704 4.091030 4.827804 30 H 1.092445 2.150361 2.926361 4.205002 4.814005 6 7 8 9 10 6 C 0.000000 7 C 1.387411 0.000000 8 H 2.139980 1.084227 0.000000 9 H 1.083752 2.141004 2.455469 0.000000 10 C 2.501597 3.777938 4.640430 2.710294 0.000000 11 C 3.685140 4.854570 5.772573 3.951879 1.398692 12 C 4.852710 6.113130 6.971925 4.910727 2.418191 13 C 5.144912 6.501631 7.248423 4.956951 2.806073 14 C 4.372609 5.742420 6.384372 4.032694 2.417898 15 C 3.021040 4.374473 5.043435 2.783168 1.395212 16 H 2.779132 4.031355 4.544724 2.368070 2.146157 17 H 5.035426 6.378481 6.905334 4.538679 3.391165 18 C 6.616365 7.982989 8.698897 6.352583 4.302468 19 C 7.312427 8.692655 9.298087 6.883576 5.219622 20 H 8.364611 9.747155 10.361267 7.941007 6.217337 21 H 7.072472 8.450413 8.949938 6.501221 5.228988 22 H 7.259376 8.607722 9.216415 6.865616 5.228655 23 O 7.405884 8.740530 9.512301 7.232971 5.007513 24 H 5.784014 6.986932 7.872482 5.893633 3.405368 25 H 3.945278 4.903465 5.877286 4.414033 2.148331 26 H 3.378054 3.846599 4.930780 4.279083 2.710741 27 H 3.847129 3.372430 4.272811 4.930597 4.640325 28 H 4.024316 2.642882 2.399837 4.696121 6.288978 29 H 4.497160 3.320131 3.605557 5.408913 6.282904 30 H 4.368601 3.155498 3.345006 5.231669 6.267803 11 12 13 14 15 11 C 0.000000 12 C 1.382076 0.000000 13 C 2.410281 1.394401 0.000000 14 C 2.770859 2.401554 1.392757 0.000000 15 C 2.400565 2.772022 2.412378 1.386173 0.000000 16 H 3.383924 3.855008 3.391224 2.141516 1.083197 17 H 3.853591 3.388980 2.153753 1.082838 2.134242 18 C 3.766307 2.486855 1.496919 2.532499 3.800136 19 C 4.995448 3.852487 2.585310 2.968026 4.354047 20 H 5.857583 4.610531 3.481784 4.035024 5.420304 21 H 5.181364 4.175847 2.865452 2.923598 4.241588 22 H 5.179640 4.173795 2.864929 2.925853 4.243053 23 O 4.167799 2.786244 2.354524 3.616810 4.766364 24 H 2.151843 1.082706 2.133394 3.374918 3.854545 25 H 1.083384 2.138358 3.390020 3.854030 3.382840 26 H 2.781059 4.027240 4.954683 4.911221 3.951015 27 H 5.041038 6.378271 7.246449 6.973921 5.772346 28 H 7.200811 8.538625 9.070606 8.367959 6.993448 29 H 6.918801 8.300392 9.063155 8.590084 7.259596 30 H 7.145588 8.487403 9.046941 8.373834 7.006164 16 17 18 19 20 16 H 0.000000 17 H 2.451139 0.000000 18 C 4.671712 2.762191 0.000000 19 C 4.971425 2.598779 1.511100 0.000000 20 H 6.057788 3.677261 2.125280 1.086655 0.000000 21 H 4.732873 2.376633 2.151977 1.091753 1.782115 22 H 4.726087 2.375878 2.151053 1.091768 1.781913 23 O 5.720065 3.961174 1.208521 2.370254 2.479523 24 H 4.937527 4.274581 2.650564 4.152429 4.696624 25 H 4.280019 4.936783 4.624713 5.952372 6.746865 26 H 4.416208 5.883394 6.324327 7.453169 8.353084 27 H 5.881224 7.857132 8.677793 9.728144 10.680879 28 H 6.617387 9.004979 10.561898 11.323321 12.373701 29 H 7.113529 9.375418 10.546481 11.493171 12.499952 30 H 6.655141 9.028353 10.536493 11.320401 12.365007 21 22 23 24 25 21 H 0.000000 22 H 1.762648 0.000000 23 O 3.085380 3.083607 0.000000 24 H 4.605495 4.605880 2.447368 0.000000 25 H 6.174319 6.179099 4.817492 2.480787 0.000000 26 H 7.692209 7.369634 6.709024 4.561213 2.362301 27 H 9.848651 9.601200 9.118619 6.928053 4.537945 28 H 11.092543 11.217765 11.251973 9.311875 6.993577 29 H 11.405998 11.418211 11.083305 8.927439 6.475494 30 H 11.238983 11.087328 11.207820 9.244676 6.917932 26 27 28 29 30 26 H 0.000000 27 H 2.455025 0.000000 28 H 5.514572 3.754534 0.000000 29 H 4.806282 2.612139 1.767338 0.000000 30 H 4.977029 2.939588 1.764078 1.760848 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.789474 0.051171 0.025424 2 6 0 -4.285101 0.033050 0.001833 3 6 0 -3.580159 -1.065170 0.491391 4 6 0 -2.195515 -1.086682 0.488285 5 6 0 -1.464874 -0.003494 -0.003468 6 6 0 -2.168160 1.095362 -0.493382 7 6 0 -3.555498 1.109539 -0.492333 8 1 0 -4.080064 1.969947 -0.892430 9 1 0 -1.624870 1.936566 -0.907786 10 6 0 0.015588 -0.024330 -0.008076 11 6 0 0.714020 -1.194641 -0.322566 12 6 0 2.095936 -1.215176 -0.326957 13 6 0 2.821346 -0.065489 -0.016547 14 6 0 2.132399 1.103596 0.297085 15 6 0 0.746371 1.123233 0.301235 16 1 0 0.222076 2.031823 0.571224 17 1 0 2.672994 2.007314 0.549254 18 6 0 4.316562 -0.134795 -0.033627 19 6 0 5.100400 1.111611 0.306218 20 1 0 6.161079 0.883437 0.245258 21 1 0 4.855464 1.918360 -0.387386 22 1 0 4.853702 1.454217 1.313054 23 8 0 4.881708 -1.165999 -0.312467 24 1 0 2.641863 -2.115758 -0.578289 25 1 0 0.161263 -2.087370 -0.589429 26 1 0 -1.671928 -1.944569 0.893637 27 1 0 -4.126762 -1.915011 0.885724 28 1 0 -6.183863 0.853621 -0.597361 29 1 0 -6.198238 -0.894061 -0.334899 30 1 0 -6.159439 0.202761 1.042077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2387621 0.2035779 0.1904089 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.3818954693 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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: 8 ShMem 1 Linda. NBasis= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.40D-07 NBFU= 513 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) = -655.174588373 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 513 NBasis= 516 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 513 NOA= 56 NOB= 56 NVA= 457 NVB= 457 **** Warning!!: The largest alpha MO coefficient is 0.28473080D+03 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: 7 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= 30 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 8.53D-13 3.33D-08 XBig12= 3.23D+02 3.73D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 8.53D-13 3.33D-08 XBig12= 2.53D+00 3.95D-01. 3 vectors produced by pass 2 Test12= 8.53D-13 3.33D-08 XBig12= 3.00D-02 5.52D-02. 3 vectors produced by pass 3 Test12= 8.53D-13 3.33D-08 XBig12= 4.08D-04 6.11D-03. 3 vectors produced by pass 4 Test12= 8.53D-13 3.33D-08 XBig12= 5.17D-06 4.94D-04. 3 vectors produced by pass 5 Test12= 8.53D-13 3.33D-08 XBig12= 8.94D-08 4.61D-05. 3 vectors produced by pass 6 Test12= 8.53D-13 3.33D-08 XBig12= 8.67D-10 5.04D-06. 3 vectors produced by pass 7 Test12= 8.53D-13 3.33D-08 XBig12= 7.72D-12 5.30D-07. 2 vectors produced by pass 8 Test12= 8.53D-13 3.33D-08 XBig12= 1.02D-13 7.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 26 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 162.4525 Anisotropy = 43.8852 XX= 191.5314 YX= -3.0999 ZX= 4.8553 XY= -1.0832 YY= 154.3054 ZY= -7.8941 XZ= -2.4130 YZ= -9.7177 ZZ= 141.5208 Eigenvalues: 137.0314 158.6169 191.7093 2 C Isotropic = 29.3824 Anisotropy = 236.1432 XX= -94.0897 YX= 2.4237 ZX= 2.6592 XY= 2.0568 YY= 25.6727 ZY= 73.0874 XZ= 0.9676 YZ= 66.4764 ZZ= 156.5642 Eigenvalues: -94.1328 -4.5312 186.8112 3 C Isotropic = 37.0970 Anisotropy = 194.7077 XX= -1.2862 YX= -40.6142 ZX= 21.5976 XY= -46.6516 YY= -14.3238 ZY= 83.7916 XZ= 30.9861 YZ= 86.0313 ZZ= 126.9009 Eigenvalues: -84.8939 29.2826 166.9021 4 C Isotropic = 39.3109 Anisotropy = 195.7714 XX= 9.9650 YX= 40.0232 ZX= -17.9277 XY= 40.3760 YY= -14.5202 ZY= 87.2992 XZ= -3.7974 YZ= 98.3780 ZZ= 122.4879 Eigenvalues: -79.9482 28.0558 169.8252 5 C Isotropic = 27.5586 Anisotropy = 215.3507 XX= -76.0851 YX= -0.1442 ZX= 2.1441 XY= 0.0999 YY= 30.4745 ZY= 62.5607 XZ= 0.2253 YZ= 92.6760 ZZ= 128.2865 Eigenvalues: -76.0948 -12.3550 171.1258 6 C Isotropic = 39.2532 Anisotropy = 194.9772 XX= 7.3062 YX= -39.9456 ZX= 21.2087 XY= -41.3797 YY= -10.5294 ZY= 87.0318 XZ= 6.7991 YZ= 98.6256 ZZ= 120.9827 Eigenvalues: -79.4421 27.9636 169.2380 7 C Isotropic = 37.2150 Anisotropy = 185.4457 XX= 5.8196 YX= 44.3991 ZX= -19.2582 XY= 50.3095 YY= -14.6362 ZY= 81.7845 XZ= -16.3699 YZ= 86.2339 ZZ= 120.4617 Eigenvalues: -83.3884 34.1879 160.8455 8 H Isotropic = 23.7378 Anisotropy = 8.4626 XX= 27.8546 YX= 3.0735 ZX= -1.5399 XY= 2.5398 YY= 22.8173 ZY= -0.9421 XZ= -0.7902 YZ= -1.4329 ZZ= 20.5414 Eigenvalues: 20.0345 21.7994 29.3795 9 H Isotropic = 23.6422 Anisotropy = 9.8478 XX= 28.3061 YX= -2.6431 ZX= 1.3708 XY= -2.4624 YY= 22.4576 ZY= -0.0169 XZ= 4.2951 YZ= -2.4104 ZZ= 20.1630 Eigenvalues: 19.2113 21.5079 30.2075 10 C Isotropic = 16.6405 Anisotropy = 227.7823 XX= -91.4927 YX= 0.8470 ZX= 0.0809 XY= 3.5494 YY= -3.5292 ZY= -46.8605 XZ= 0.2248 YZ= -80.4382 ZZ= 144.9433 Eigenvalues: -91.5635 -27.0104 168.4954 11 C Isotropic = 39.5790 Anisotropy = 195.2886 XX= 7.6272 YX= -40.0645 ZX= -12.8574 XY= -40.6028 YY= -35.9836 ZY= -60.4360 XZ= 0.6330 YZ= -75.1717 ZZ= 147.0934 Eigenvalues: -77.4206 26.3861 169.7714 12 C Isotropic = 39.2831 Anisotropy = 225.5682 XX= -6.2577 YX= 38.1771 ZX= 11.0633 XY= 26.3474 YY= -46.8811 ZY= -65.6035 XZ= 7.7583 YZ= -67.3174 ZZ= 170.9881 Eigenvalues: -80.7205 8.9078 189.6619 13 C Isotropic = 31.8893 Anisotropy = 197.2585 XX= -72.0806 YX= 8.8809 ZX= 2.2177 XY= 3.6887 YY= 13.6979 ZY= -40.4577 XZ= 0.6981 YZ= -34.3442 ZZ= 154.0505 Eigenvalues: -72.6212 4.8941 163.3949 14 C Isotropic = 38.6058 Anisotropy = 205.6725 XX= -9.2149 YX= -47.9070 ZX= -13.9157 XY= -29.9200 YY= -34.0497 ZY= -58.1045 XZ= -8.7923 YZ= -60.0506 ZZ= 159.0820 Eigenvalues: -75.4820 15.5786 175.7208 15 C Isotropic = 41.1685 Anisotropy = 192.2947 XX= 10.4944 YX= 40.1262 ZX= 12.7070 XY= 41.7981 YY= -33.8044 ZY= -59.7287 XZ= -1.8700 YZ= -74.3300 ZZ= 146.8155 Eigenvalues: -75.2367 29.3772 169.3649 16 H Isotropic = 23.5019 Anisotropy = 10.2286 XX= 28.3187 YX= 2.8721 ZX= 1.0666 XY= 3.2357 YY= 22.5977 ZY= -0.2058 XZ= 4.0339 YZ= 2.0057 ZZ= 19.5892 Eigenvalues: 18.8970 21.2877 30.3210 17 H Isotropic = 23.1184 Anisotropy = 9.4421 XX= 28.7723 YX= -3.0184 ZX= -0.8415 XY= -1.4026 YY= 21.3050 ZY= 0.1481 XZ= -0.2943 YZ= 0.2473 ZZ= 19.2780 Eigenvalues: 19.2413 20.7008 29.4131 18 C Isotropic = -30.2099 Anisotropy = 196.8473 XX= -123.9567 YX= -17.1551 ZX= -5.0489 XY= -19.5217 YY= -55.3379 ZY= -42.6468 XZ= -6.3158 YZ= -45.2603 ZZ= 88.6648 Eigenvalues: -129.8807 -61.7707 101.0216 19 C Isotropic = 157.6098 Anisotropy = 46.8189 XX= 162.7420 YX= 20.5359 ZX= 5.6634 XY= 29.0021 YY= 162.3816 ZY= 4.1059 XZ= 7.8228 YZ= 4.5206 ZZ= 147.7059 Eigenvalues: 137.4750 146.5321 188.8224 20 H Isotropic = 29.4929 Anisotropy = 6.7120 XX= 33.9505 YX= -2.4250 ZX= -0.6670 XY= 1.8501 YY= 28.7814 ZY= 0.7666 XZ= 0.5508 YZ= 0.6461 ZZ= 25.7468 Eigenvalues: 25.5905 28.9207 33.9676 21 H Isotropic = 29.3104 Anisotropy = 4.1932 XX= 30.3542 YX= 1.0714 ZX= -0.3004 XY= -1.0530 YY= 30.4263 ZY= -1.9484 XZ= -0.7416 YZ= -3.7249 ZZ= 27.1506 Eigenvalues: 25.4720 30.3533 32.1059 22 H Isotropic = 29.3251 Anisotropy = 3.9447 XX= 30.3509 YX= 0.7305 ZX= 0.8615 XY= -1.2025 YY= 27.2661 ZY= 1.7308 XZ= 0.2168 YZ= 3.5610 ZZ= 30.3583 Eigenvalues: 25.6993 30.3211 31.9549 23 O Isotropic = -403.6224 Anisotropy = 1146.0703 XX= -663.1821 YX= 302.0279 ZX= 81.1583 XY= 239.6281 YY= -819.7618 ZY= -320.0417 XZ= 63.9928 YZ= -325.7573 ZZ= 272.0766 Eigenvalues: -1091.6027 -479.6891 360.4244 24 H Isotropic = 22.6753 Anisotropy = 8.0132 XX= 27.2701 YX= 2.1908 ZX= 0.6314 XY= 1.7524 YY= 22.3057 ZY= 0.6647 XZ= 0.4315 YZ= 0.8587 ZZ= 18.4500 Eigenvalues: 18.3020 21.7064 28.0174 25 H Isotropic = 23.4963 Anisotropy = 10.0430 XX= 27.9671 YX= -2.9695 ZX= -1.0737 XY= -3.3928 YY= 22.9205 ZY= -0.1157 XZ= -3.9491 YZ= 2.1218 ZZ= 19.6014 Eigenvalues: 18.9006 21.3968 30.1917 26 H Isotropic = 23.6169 Anisotropy = 9.6860 XX= 28.2742 YX= 2.5096 ZX= -1.3256 XY= 2.4367 YY= 22.4464 ZY= -0.0155 XZ= -4.2321 YZ= -2.1295 ZZ= 20.1302 Eigenvalues: 19.2373 21.5393 30.0743 27 H Isotropic = 23.8132 Anisotropy = 8.5819 XX= 27.7702 YX= -3.4997 ZX= 1.5750 XY= -2.4217 YY= 23.3072 ZY= -0.8855 XZ= 1.4092 YZ= -0.4180 ZZ= 20.3622 Eigenvalues: 20.0702 21.8349 29.5345 28 H Isotropic = 30.5155 Anisotropy = 6.4473 XX= 31.5125 YX= -2.9276 ZX= 2.3596 XY= -0.3873 YY= 31.2597 ZY= -2.9221 XZ= 1.5198 YZ= -2.4340 ZZ= 28.7744 Eigenvalues: 26.9121 29.8208 34.8138 29 H Isotropic = 29.5902 Anisotropy = 7.9221 XX= 31.2123 YX= 3.3531 ZX= 1.4064 XY= 2.3903 YY= 31.5396 ZY= 1.1063 XZ= 3.5802 YZ= 0.5352 ZZ= 26.0186 Eigenvalues: 24.9973 28.9017 34.8716 30 H Isotropic = 28.6518 Anisotropy = 8.6498 XX= 30.6917 YX= -0.5960 ZX= -3.4672 XY= -2.1798 YY= 26.4400 ZY= -0.6081 XZ= -5.5497 YZ= -0.7024 ZZ= 28.8236 Eigenvalues: 24.2575 27.2794 34.4183 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.61403 -10.63183 -10.56607 -10.55815 -10.55739 Alpha occ. eigenvalues -- -10.55656 -10.55453 -10.55236 -10.55096 -10.55012 Alpha occ. eigenvalues -- -10.54885 -10.54879 -10.54553 -10.54535 -10.54038 Alpha occ. eigenvalues -- -10.53838 -1.17113 -0.98995 -0.96830 -0.90417 Alpha occ. eigenvalues -- -0.86635 -0.85816 -0.84978 -0.83218 -0.78422 Alpha occ. eigenvalues -- -0.72008 -0.71474 -0.68688 -0.66725 -0.63971 Alpha occ. eigenvalues -- -0.60744 -0.56650 -0.55694 -0.54212 -0.53272 Alpha occ. eigenvalues -- -0.52166 -0.52077 -0.50813 -0.50216 -0.49892 Alpha occ. eigenvalues -- -0.49497 -0.49200 -0.46405 -0.46208 -0.45224 Alpha occ. eigenvalues -- -0.43979 -0.43712 -0.42308 -0.41590 -0.40543 Alpha occ. eigenvalues -- -0.39935 -0.33615 -0.32764 -0.32009 -0.31527 Alpha occ. eigenvalues -- -0.28251 Alpha virt. eigenvalues -- -0.03634 0.00496 0.00685 0.01086 0.01292 Alpha virt. eigenvalues -- 0.01704 0.02113 0.02571 0.03559 0.04136 Alpha virt. eigenvalues -- 0.04493 0.04833 0.05196 0.05605 0.05756 Alpha virt. eigenvalues -- 0.06041 0.06094 0.07089 0.07716 0.08130 Alpha virt. eigenvalues -- 0.08571 0.08996 0.09213 0.09767 0.10681 Alpha virt. eigenvalues -- 0.10762 0.11685 0.11998 0.12127 0.12594 Alpha virt. eigenvalues -- 0.13135 0.14018 0.14078 0.15156 0.15352 Alpha virt. eigenvalues -- 0.15870 0.16058 0.16506 0.16988 0.17861 Alpha virt. eigenvalues -- 0.18126 0.18158 0.19154 0.19499 0.19701 Alpha virt. eigenvalues -- 0.20039 0.20454 0.20838 0.20908 0.21321 Alpha virt. eigenvalues -- 0.21844 0.22128 0.22276 0.22685 0.22970 Alpha virt. eigenvalues -- 0.23350 0.23582 0.23969 0.24382 0.24697 Alpha virt. eigenvalues -- 0.24947 0.25314 0.25854 0.26078 0.26176 Alpha virt. eigenvalues -- 0.26464 0.27106 0.27592 0.27869 0.28385 Alpha virt. eigenvalues -- 0.29264 0.29581 0.29707 0.30308 0.30618 Alpha virt. eigenvalues -- 0.30997 0.31469 0.31678 0.32409 0.32839 Alpha virt. eigenvalues -- 0.33366 0.34231 0.34491 0.35150 0.36136 Alpha virt. eigenvalues -- 0.36538 0.37872 0.39197 0.40000 0.40280 Alpha virt. eigenvalues -- 0.41770 0.42264 0.43372 0.44566 0.44897 Alpha virt. eigenvalues -- 0.46119 0.48856 0.48973 0.50645 0.51150 Alpha virt. eigenvalues -- 0.52637 0.53450 0.54063 0.54244 0.54975 Alpha virt. eigenvalues -- 0.55675 0.56114 0.56538 0.56967 0.57412 Alpha virt. eigenvalues -- 0.57621 0.57681 0.58103 0.58951 0.59641 Alpha virt. eigenvalues -- 0.60192 0.60806 0.61135 0.61870 0.63178 Alpha virt. eigenvalues -- 0.63447 0.63573 0.64333 0.64871 0.65679 Alpha virt. eigenvalues -- 0.65869 0.66238 0.67204 0.68213 0.68571 Alpha virt. eigenvalues -- 0.69494 0.69524 0.70004 0.70154 0.71109 Alpha virt. eigenvalues -- 0.71609 0.72000 0.72355 0.72573 0.73324 Alpha virt. eigenvalues -- 0.74158 0.74449 0.75145 0.75598 0.76286 Alpha virt. eigenvalues -- 0.76493 0.76671 0.77754 0.78935 0.79171 Alpha virt. eigenvalues -- 0.80191 0.80633 0.81333 0.82612 0.82743 Alpha virt. eigenvalues -- 0.83916 0.84238 0.84969 0.85104 0.85313 Alpha virt. eigenvalues -- 0.85944 0.86490 0.87493 0.88053 0.88521 Alpha virt. eigenvalues -- 0.88796 0.89391 0.90721 0.91374 0.92196 Alpha virt. eigenvalues -- 0.93464 0.93549 0.94318 0.94672 0.97590 Alpha virt. eigenvalues -- 0.98018 0.99015 1.00005 1.01823 1.02444 Alpha virt. eigenvalues -- 1.03867 1.05379 1.05728 1.07344 1.08240 Alpha virt. eigenvalues -- 1.08892 1.09101 1.09862 1.12528 1.13953 Alpha virt. eigenvalues -- 1.14194 1.14838 1.15828 1.16757 1.18303 Alpha virt. eigenvalues -- 1.18782 1.20152 1.20824 1.21908 1.22769 Alpha virt. eigenvalues -- 1.23337 1.24205 1.24706 1.25896 1.26364 Alpha virt. eigenvalues -- 1.28914 1.28970 1.30682 1.31574 1.32194 Alpha virt. eigenvalues -- 1.32523 1.34022 1.34983 1.36055 1.37708 Alpha virt. eigenvalues -- 1.37817 1.39000 1.39294 1.40670 1.41381 Alpha virt. eigenvalues -- 1.41889 1.43878 1.44410 1.45367 1.46458 Alpha virt. eigenvalues -- 1.46984 1.47127 1.49667 1.49691 1.50101 Alpha virt. eigenvalues -- 1.52112 1.53735 1.55947 1.57691 1.61070 Alpha virt. eigenvalues -- 1.62469 1.64447 1.65482 1.67629 1.69505 Alpha virt. eigenvalues -- 1.69544 1.71142 1.72859 1.73594 1.74940 Alpha virt. eigenvalues -- 1.75966 1.77945 1.78148 1.81174 1.81912 Alpha virt. eigenvalues -- 1.82028 1.82626 1.84249 1.85893 1.86441 Alpha virt. eigenvalues -- 1.87949 1.89646 1.90035 1.92699 1.93909 Alpha virt. eigenvalues -- 1.97528 1.99467 2.01266 2.01902 2.02145 Alpha virt. eigenvalues -- 2.02820 2.04204 2.07099 2.12975 2.18173 Alpha virt. eigenvalues -- 2.19482 2.23978 2.26253 2.27282 2.28550 Alpha virt. eigenvalues -- 2.29922 2.32191 2.32976 2.34341 2.37563 Alpha virt. eigenvalues -- 2.38056 2.39337 2.39904 2.40676 2.43077 Alpha virt. eigenvalues -- 2.47795 2.48502 2.51693 2.53327 2.57308 Alpha virt. eigenvalues -- 2.58729 2.61721 2.64472 2.65612 2.66760 Alpha virt. eigenvalues -- 2.68919 2.69457 2.73515 2.73879 2.75494 Alpha virt. eigenvalues -- 2.76935 2.77129 2.77544 2.78186 2.78544 Alpha virt. eigenvalues -- 2.80859 2.81821 2.84422 2.86961 2.87816 Alpha virt. eigenvalues -- 2.88288 2.93220 2.93889 2.94174 2.94696 Alpha virt. eigenvalues -- 2.96594 2.97066 2.99277 2.99682 3.01085 Alpha virt. eigenvalues -- 3.05228 3.06469 3.07238 3.09036 3.10032 Alpha virt. eigenvalues -- 3.10804 3.13270 3.13866 3.15112 3.16569 Alpha virt. eigenvalues -- 3.17164 3.17767 3.18102 3.19462 3.20448 Alpha virt. eigenvalues -- 3.22519 3.24890 3.25511 3.25847 3.27489 Alpha virt. eigenvalues -- 3.30395 3.30767 3.31669 3.32077 3.33374 Alpha virt. eigenvalues -- 3.34295 3.35929 3.36419 3.37376 3.37479 Alpha virt. eigenvalues -- 3.38960 3.40033 3.40313 3.41656 3.43440 Alpha virt. eigenvalues -- 3.45051 3.46074 3.46654 3.47997 3.48737 Alpha virt. eigenvalues -- 3.50010 3.51344 3.51799 3.53959 3.55415 Alpha virt. eigenvalues -- 3.55945 3.56650 3.57256 3.57586 3.58717 Alpha virt. eigenvalues -- 3.59200 3.60161 3.60543 3.61577 3.62170 Alpha virt. eigenvalues -- 3.63627 3.64487 3.64842 3.66801 3.66995 Alpha virt. eigenvalues -- 3.68403 3.68744 3.70080 3.71102 3.72300 Alpha virt. eigenvalues -- 3.73410 3.73637 3.74831 3.76896 3.78836 Alpha virt. eigenvalues -- 3.79489 3.82007 3.84001 3.84713 3.86454 Alpha virt. eigenvalues -- 3.87061 3.88117 3.89981 3.90357 3.91565 Alpha virt. eigenvalues -- 3.94105 3.98347 3.99307 3.99742 4.02016 Alpha virt. eigenvalues -- 4.04164 4.04758 4.08379 4.10053 4.11829 Alpha virt. eigenvalues -- 4.12327 4.15234 4.15776 4.18135 4.18741 Alpha virt. eigenvalues -- 4.19959 4.21253 4.24685 4.32693 4.34884 Alpha virt. eigenvalues -- 4.39024 4.46889 4.54361 4.55113 4.67270 Alpha virt. eigenvalues -- 4.68747 4.75178 4.82357 4.82631 4.88505 Alpha virt. eigenvalues -- 5.13020 5.20007 5.31354 5.32165 5.53072 Alpha virt. eigenvalues -- 6.16187 6.83431 6.89041 7.05535 7.24017 Alpha virt. eigenvalues -- 7.29128 23.73203 23.85567 24.00471 24.03485 Alpha virt. eigenvalues -- 24.07880 24.10826 24.13137 24.15490 24.20682 Alpha virt. eigenvalues -- 24.22029 24.24188 24.27277 24.27929 24.29471 Alpha virt. eigenvalues -- 24.34390 50.17492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.999843 -0.624050 -0.053747 -0.096437 -0.075340 -0.006376 2 C -0.624050 6.208397 0.052593 0.469997 -0.784373 0.424760 3 C -0.053747 0.052593 7.686189 -0.932445 -0.064669 -1.276853 4 C -0.096437 0.469997 -0.932445 9.427131 -0.307837 -1.219341 5 C -0.075340 -0.784373 -0.064669 -0.307837 7.032746 -0.393421 6 C -0.006376 0.424760 -1.276853 -1.219341 -0.393421 9.894466 7 C 0.278444 -0.209993 0.531906 -1.351810 0.093103 -1.606243 8 H -0.005403 -0.013074 0.003068 -0.005443 0.020846 0.033154 9 H -0.000668 -0.007438 -0.009150 0.009168 0.000747 0.325691 10 C 0.025105 -0.062975 0.158268 -0.192723 -0.161044 -0.229014 11 C 0.008874 -0.056068 0.217055 0.070728 -0.156258 -0.041690 12 C 0.004112 0.046612 -0.084569 -0.097566 0.061533 0.282959 13 C 0.002342 0.006760 0.003978 -0.008332 -0.107328 0.044553 14 C -0.002413 0.056387 -0.101000 0.188741 0.002194 0.132059 15 C -0.017095 0.018030 -0.059807 0.116458 -0.183270 0.149492 16 H -0.000220 0.001034 -0.000780 -0.018351 -0.011937 0.049577 17 H -0.000005 -0.000126 0.000010 0.000472 -0.002310 -0.001671 18 C 0.000054 -0.000615 0.001003 -0.018563 0.042290 -0.000514 19 C -0.000011 0.000129 -0.000538 0.000298 -0.005616 0.001843 20 H 0.000000 0.000000 0.000000 0.000003 -0.000028 -0.000009 21 H 0.000000 -0.000002 -0.000007 0.000014 0.000067 0.000197 22 H 0.000000 0.000002 0.000009 -0.000056 0.000077 -0.000105 23 O 0.000000 -0.000011 -0.000069 -0.000346 -0.003116 0.000524 24 H -0.000004 -0.000045 -0.000129 -0.000511 -0.000958 0.000249 25 H -0.000245 0.000142 -0.001763 0.042703 -0.011391 -0.018729 26 H 0.000286 -0.004208 0.012480 0.332189 -0.005699 0.002903 27 H -0.005407 0.017311 0.285407 0.019427 0.013339 -0.012574 28 H 0.484811 -0.185661 -0.082048 0.009148 -0.001734 0.035812 29 H 0.414997 -0.076198 0.071346 0.024254 0.003489 0.008673 30 H 0.350562 0.071423 -0.045794 -0.009453 0.002626 -0.005968 7 8 9 10 11 12 1 C 0.278444 -0.005403 -0.000668 0.025105 0.008874 0.004112 2 C -0.209993 -0.013074 -0.007438 -0.062975 -0.056068 0.046612 3 C 0.531906 0.003068 -0.009150 0.158268 0.217055 -0.084569 4 C -1.351810 -0.005443 0.009168 -0.192723 0.070728 -0.097566 5 C 0.093103 0.020846 0.000747 -0.161044 -0.156258 0.061533 6 C -1.606243 0.033154 0.325691 -0.229014 -0.041690 0.282959 7 C 8.461276 0.309375 0.011807 0.159579 -0.023373 -0.126492 8 H 0.309375 0.535223 -0.004606 -0.000385 0.000500 0.000138 9 H 0.011807 -0.004606 0.524369 0.002052 -0.005654 -0.004654 10 C 0.159579 -0.000385 0.002052 6.463327 0.877950 -0.997056 11 C -0.023373 0.000500 -0.005654 0.877950 7.264949 0.136111 12 C -0.126492 0.000138 -0.004654 -0.997056 0.136111 7.471766 13 C -0.005804 -0.000083 -0.000746 -0.621794 -0.378612 0.829097 14 C -0.115674 -0.000118 -0.000827 -0.794741 -0.979783 -0.677914 15 C 0.128989 -0.002109 0.025138 0.667956 -0.627827 -0.954244 16 H -0.003816 0.000051 0.000390 -0.034634 -0.007365 -0.003047 17 H 0.000048 0.000000 0.000046 0.028018 0.004407 0.006626 18 C -0.000183 -0.000003 -0.000145 -0.034675 -0.242382 -0.056094 19 C -0.000777 0.000000 -0.000015 -0.010324 -0.042469 -0.204283 20 H 0.000000 0.000000 0.000000 0.001199 -0.000178 -0.004201 21 H 0.000061 0.000000 0.000000 0.003118 0.002919 0.010588 22 H -0.000040 0.000000 0.000000 -0.002163 0.002715 0.016746 23 O -0.000012 0.000000 0.000000 0.021348 0.070371 0.034949 24 H -0.000069 0.000000 0.000001 0.021959 -0.029144 0.384571 25 H 0.000819 0.000001 0.000084 -0.031757 0.412632 -0.040760 26 H -0.004221 0.000075 -0.000374 0.003396 0.022054 -0.000635 27 H 0.025349 -0.000310 0.000077 -0.000428 -0.000982 -0.000240 28 H 0.108097 0.002979 -0.000035 0.000114 -0.000171 -0.000005 29 H -0.083366 0.000063 0.000018 0.000026 0.000034 0.000005 30 H -0.002528 0.000330 0.000003 -0.000569 0.000269 0.000028 13 14 15 16 17 18 1 C 0.002342 -0.002413 -0.017095 -0.000220 -0.000005 0.000054 2 C 0.006760 0.056387 0.018030 0.001034 -0.000126 -0.000615 3 C 0.003978 -0.101000 -0.059807 -0.000780 0.000010 0.001003 4 C -0.008332 0.188741 0.116458 -0.018351 0.000472 -0.018563 5 C -0.107328 0.002194 -0.183270 -0.011937 -0.002310 0.042290 6 C 0.044553 0.132059 0.149492 0.049577 -0.001671 -0.000514 7 C -0.005804 -0.115674 0.128989 -0.003816 0.000048 -0.000183 8 H -0.000083 -0.000118 -0.002109 0.000051 0.000000 -0.000003 9 H -0.000746 -0.000827 0.025138 0.000390 0.000046 -0.000145 10 C -0.621794 -0.794741 0.667956 -0.034634 0.028018 -0.034675 11 C -0.378612 -0.979783 -0.627827 -0.007365 0.004407 -0.242382 12 C 0.829097 -0.677914 -0.954244 -0.003047 0.006626 -0.056094 13 C 6.883443 -0.026330 -0.563425 0.008587 0.002653 -1.156898 14 C -0.026330 7.350122 0.688142 -0.017775 0.338085 0.866349 15 C -0.563425 0.688142 6.824124 0.389063 -0.028726 0.093842 16 H 0.008587 -0.017775 0.389063 0.519500 -0.004213 -0.000433 17 H 0.002653 0.338085 -0.028726 -0.004213 0.536714 -0.011378 18 C -1.156898 0.866349 0.093842 -0.000433 -0.011378 6.731222 19 C 0.267699 -0.024470 0.036934 0.000145 -0.003220 -0.489853 20 H 0.011639 0.014452 0.003247 -0.000001 0.000310 -0.077431 21 H -0.004418 -0.022084 0.011615 0.000025 -0.001756 -0.018468 22 H 0.008428 -0.010716 -0.020845 -0.000014 -0.001544 -0.017188 23 O 0.068722 -0.140723 -0.008313 0.000013 0.000459 0.124024 24 H -0.004418 -0.003212 -0.002722 0.000064 -0.000295 -0.018881 25 H 0.005950 -0.006100 -0.003729 -0.000347 0.000089 -0.000104 26 H -0.000746 -0.004807 -0.007306 0.000084 0.000001 -0.000095 27 H -0.000056 0.000076 0.000553 0.000001 0.000000 -0.000003 28 H -0.000004 0.000032 0.000116 0.000000 0.000000 0.000000 29 H 0.000001 0.000016 0.000207 0.000000 0.000000 0.000000 30 H -0.000005 -0.000028 -0.000388 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000011 0.000000 0.000000 0.000000 0.000000 -0.000004 2 C 0.000129 0.000000 -0.000002 0.000002 -0.000011 -0.000045 3 C -0.000538 0.000000 -0.000007 0.000009 -0.000069 -0.000129 4 C 0.000298 0.000003 0.000014 -0.000056 -0.000346 -0.000511 5 C -0.005616 -0.000028 0.000067 0.000077 -0.003116 -0.000958 6 C 0.001843 -0.000009 0.000197 -0.000105 0.000524 0.000249 7 C -0.000777 0.000000 0.000061 -0.000040 -0.000012 -0.000069 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H -0.000015 0.000000 0.000000 0.000000 0.000000 0.000001 10 C -0.010324 0.001199 0.003118 -0.002163 0.021348 0.021959 11 C -0.042469 -0.000178 0.002919 0.002715 0.070371 -0.029144 12 C -0.204283 -0.004201 0.010588 0.016746 0.034949 0.384571 13 C 0.267699 0.011639 -0.004418 0.008428 0.068722 -0.004418 14 C -0.024470 0.014452 -0.022084 -0.010716 -0.140723 -0.003212 15 C 0.036934 0.003247 0.011615 -0.020845 -0.008313 -0.002722 16 H 0.000145 -0.000001 0.000025 -0.000014 0.000013 0.000064 17 H -0.003220 0.000310 -0.001756 -0.001544 0.000459 -0.000295 18 C -0.489853 -0.077431 -0.018468 -0.017188 0.124024 -0.018881 19 C 5.898479 0.433726 0.382450 0.389151 -0.007209 0.001294 20 H 0.433726 0.466828 -0.018701 -0.018576 0.001362 -0.000002 21 H 0.382450 -0.018701 0.506988 -0.032562 0.002074 0.000017 22 H 0.389151 -0.018576 -0.032562 0.506721 0.002013 0.000015 23 O -0.007209 0.001362 0.002074 0.002013 8.254172 0.004875 24 H 0.001294 -0.000002 0.000017 0.000015 0.004875 0.486416 25 H -0.000039 0.000000 0.000000 -0.000001 0.000191 -0.003980 26 H -0.000013 0.000000 0.000000 0.000000 -0.000001 0.000042 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000245 0.000286 -0.005407 0.484811 0.414997 0.350562 2 C 0.000142 -0.004208 0.017311 -0.185661 -0.076198 0.071423 3 C -0.001763 0.012480 0.285407 -0.082048 0.071346 -0.045794 4 C 0.042703 0.332189 0.019427 0.009148 0.024254 -0.009453 5 C -0.011391 -0.005699 0.013339 -0.001734 0.003489 0.002626 6 C -0.018729 0.002903 -0.012574 0.035812 0.008673 -0.005968 7 C 0.000819 -0.004221 0.025349 0.108097 -0.083366 -0.002528 8 H 0.000001 0.000075 -0.000310 0.002979 0.000063 0.000330 9 H 0.000084 -0.000374 0.000077 -0.000035 0.000018 0.000003 10 C -0.031757 0.003396 -0.000428 0.000114 0.000026 -0.000569 11 C 0.412632 0.022054 -0.000982 -0.000171 0.000034 0.000269 12 C -0.040760 -0.000635 -0.000240 -0.000005 0.000005 0.000028 13 C 0.005950 -0.000746 -0.000056 -0.000004 0.000001 -0.000005 14 C -0.006100 -0.004807 0.000076 0.000032 0.000016 -0.000028 15 C -0.003729 -0.007306 0.000553 0.000116 0.000207 -0.000388 16 H -0.000347 0.000084 0.000001 0.000000 0.000000 0.000000 17 H 0.000089 0.000001 0.000000 0.000000 0.000000 0.000000 18 C -0.000104 -0.000095 -0.000003 0.000000 0.000000 0.000000 19 C -0.000039 -0.000013 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000191 -0.000001 0.000000 0.000000 0.000000 0.000000 24 H -0.003980 0.000042 0.000000 0.000000 0.000000 0.000000 25 H 0.518824 0.000503 0.000044 0.000000 0.000001 0.000000 26 H 0.000503 0.522794 -0.004745 0.000014 -0.000010 0.000001 27 H 0.000044 -0.004745 0.532374 0.000075 0.000929 0.000590 28 H 0.000000 0.000014 0.000075 0.523056 -0.024307 -0.024227 29 H 0.000001 -0.000010 0.000929 -0.024307 0.528002 -0.032972 30 H 0.000000 0.000001 0.000590 -0.024227 -0.032972 0.515209 Mulliken charges: 1 1 C -0.682010 2 C 0.651261 3 C -0.309947 4 C -0.451521 5 C 1.003272 6 C -0.574402 7 C -0.574451 8 H 0.125734 9 H 0.134722 10 C 0.740869 11 C -0.499609 12 C -0.034080 13 C 0.735145 14 C -0.707940 15 C -0.674100 16 H 0.134398 17 H 0.137307 18 C 0.285122 19 C -0.623312 20 H 0.186362 21 H 0.177865 22 H 0.177932 23 O -0.425297 24 H 0.164867 25 H 0.136962 26 H 0.136039 27 H 0.129193 28 H 0.153939 29 H 0.164791 30 H 0.180891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182389 2 C 0.651261 3 C -0.180755 4 C -0.315482 5 C 1.003272 6 C -0.439681 7 C -0.448717 10 C 0.740869 11 C -0.362648 12 C 0.130787 13 C 0.735145 14 C -0.570633 15 C -0.539701 18 C 0.285122 19 C -0.081152 23 O -0.425297 Electronic spatial extent (au): = 5531.4436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9333 Y= 2.2971 Z= 0.6677 Tot= 3.7851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.8899 YY= -88.7384 ZZ= -98.0878 XY= 12.7052 XZ= 3.1750 YZ= -1.5332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9846 YY= 5.1670 ZZ= -4.1824 XY= 12.7052 XZ= 3.1750 YZ= -1.5332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -102.0507 YYY= -0.9242 ZZZ= 0.5046 XYY= -7.0225 XXY= 63.1345 XXZ= 18.4319 XZZ= 9.6745 YZZ= -0.0160 YYZ= -0.6455 XYZ= 7.9063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6710.2198 YYYY= -644.6339 ZZZZ= -200.4174 XXXY= 314.9976 XXXZ= 79.1264 YYYX= 3.3043 YYYZ= -4.0539 ZZZX= -5.4682 ZZZY= 1.4750 XXYY= -1239.4453 XXZZ= -1166.5791 YYZZ= -142.5131 XXYZ= -39.1807 YYXZ= 4.9523 ZZXY= -2.8805 N-N= 9.563818954693D+02 E-N=-3.435075156337D+03 KE= 6.526296318499D+02 1\1\GINC-COMPUTE-0-15\SP\RM062X\6-311+G(2d,p)\C15H14O1\ZDANOVSKAIA\01- Apr-2018\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\14. A2\\0,1\ C\C,1,1.504667082\C,2,1.393806811,1,120.6405717\C,3,1.38481458,2,121.1 417492,1,-179.2802747,0\C,4,1.396049257,3,120.7995424,2,0.18766196,0\C ,5,1.393596582,4,118.132296,3,-0.18454451,0\C,6,1.387410831,5,120.8251 769,4,-0.05139763,0\H,7,1.084227386,6,119.4471157,5,-179.094751,0\H,6, 1.083752217,5,119.5689888,4,-178.1893413,0\C,5,1.480615786,4,120.89634 02,3,-179.9869211,0\C,10,1.398691909,5,120.7817476,4,39.1811158,0\C,11 ,1.38207554,10,120.8261814,5,-179.9905587,0\C,12,1.394401031,11,120.47 83465,10,0.01383258,0\C,13,1.392757243,12,119.0046175,11,-0.03795942,0 \C,14,1.386173312,13,120.4760192,12,0.03814568,0\H,15,1.083196702,14,1 19.775571,13,178.4560419,0\H,14,1.082838114,13,120.4002248,12,179.5135 605,0\C,13,1.496918814,12,118.6152161,11,179.9848521,0\C,18,1.51110044 4,13,118.5140829,12,-179.8614982,0\H,19,1.08665516,18,108.6935581,13,- 179.9909795,0\H,19,1.091752766,18,110.502775,13,-59.45654771,0\H,19,1. 091768064,18,110.4281247,13,59.54451884,0\O,18,1.208521178,19,120.8726 132,20,0.0567244,0\H,12,1.082705871,11,121.1488206,10,-179.4428279,0\H ,11,1.083384156,10,119.3460477,15,-178.461925,0\H,4,1.083708307,3,119. 6395942,2,178.7428022,0\H,3,1.084667267,2,119.351351,7,179.751179,0\H, 1,1.089646659,2,111.2095097,3,-166.4211866,0\H,1,1.091047298,2,111.036 8357,3,-45.77629311,0\H,1,1.0924454,2,110.7844599,3,73.60060236,0\\Ver sion=EM64L-G09RevD.01\State=1-A\HF=-655.1745884\RMSD=7.380e-09\Dipole= -0.7064463,-0.5936231,-1.1688363\Quadrupole=3.5614212,-2.5275881,-1.03 38332,2.0671761,-7.5403079,-6.113841\PG=C01 [X(C15H14O1)]\\@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 1 hours 42 minutes 14.0 seconds. File lengths (MBytes): RWF= 151 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 1 14:31:57 2018.