Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/247751/Gau-3085.inp" -scrdir="/scratch/webmo-13362/247751/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3086. 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. A3 ------ 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 H 18 B18 13 A17 12 D16 0 H 18 B19 13 A18 12 D17 0 H 18 B20 13 A19 12 D18 0 H 12 B21 11 A20 10 D19 0 H 11 B22 10 A21 5 D20 0 H 4 B23 3 A22 2 D21 0 H 3 B24 2 A23 7 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.50499 B2 1.39393 B3 1.385 B4 1.39647 B5 1.39376 B6 1.38792 B7 1.08445 B8 1.0838 B9 1.4816 B10 1.39528 B11 1.38626 B12 1.39268 B13 1.39233 B14 1.38664 B15 1.08381 B16 1.08461 B17 1.50495 B18 1.09035 B19 1.09025 B20 1.09286 B21 1.08466 B22 1.08382 B23 1.08383 B24 1.08489 B25 1.08977 B26 1.09248 B27 1.09122 A1 120.62824 A2 121.14992 A3 120.91206 A4 117.95864 A5 120.92332 A6 119.48403 A7 119.45676 A8 120.94278 A9 120.96931 A10 120.91912 A11 121.14361 A12 117.91779 A13 121.14246 A14 119.63285 A15 119.34958 A16 120.97556 A17 111.14941 A18 111.24467 A19 110.73943 A20 119.50897 A21 119.42515 A22 119.66267 A23 119.31229 A24 111.2554 A25 110.801 A26 111.0507 D1 179.03998 D2 0.08962 D3 0.06538 D4 -0.07941 D5 -179.64728 D6 -178.71914 D7 179.96797 D8 39.46472 D9 179.84482 D10 0.12181 D11 -0.30764 D12 0.29455 D13 178.64625 D14 179.9473 D15 178.52511 D16 31.30268 D17 152.1167 D18 -88.21544 D19 -179.26107 D20 1.53516 D21 178.49543 D22 179.23594 D23 167.96508 D24 -72.01622 D25 47.34684 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 1.504985 3 6 0 1.199460 0.000000 2.215143 4 6 0 1.212155 0.019859 3.599939 5 6 0 0.020700 0.038656 4.328093 6 6 0 -1.178897 0.035394 3.618499 7 6 0 -1.186629 0.015752 2.230739 8 1 0 -2.133524 0.019436 1.702157 9 1 0 -2.117796 0.070788 4.158727 10 6 0 0.033481 0.059196 5.809494 11 6 0 0.968759 0.822656 6.508917 12 6 0 0.977747 0.843612 7.894991 13 6 0 0.057304 0.103081 8.632527 14 6 0 -0.878369 -0.655456 7.934157 15 6 0 -0.891380 -0.679318 6.547782 16 1 0 -1.616606 -1.295580 6.029212 17 1 0 -1.605556 -1.241749 8.485382 18 6 0 0.091255 0.102693 10.137098 19 1 0 0.454172 1.055845 10.522653 20 1 0 -0.898929 -0.081443 10.554546 21 1 0 0.758166 -0.679164 10.508947 22 1 0 1.707389 1.454621 8.415353 23 1 0 1.679869 1.428267 5.959168 24 1 0 2.158259 -0.005334 4.128083 25 1 0 2.138275 -0.024735 1.672001 26 1 0 -0.993313 -0.211768 -0.395069 27 1 0 0.315315 0.971375 -0.387965 28 1 0 0.690022 -0.748997 -0.391959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504985 0.000000 3 C 2.519040 1.393926 0.000000 4 C 3.798588 2.420443 1.384997 0.000000 5 C 4.328315 2.823448 2.419820 1.396470 0.000000 6 C 3.805863 2.420329 2.761747 2.391175 1.393759 7 C 2.526763 1.391062 2.386192 2.762044 2.420136 8 H 2.729403 2.142704 3.372287 3.846446 3.396556 9 H 4.667449 3.395941 3.845351 3.376895 2.145433 10 C 5.809892 4.305046 3.779203 2.504587 1.481599 11 C 6.631836 5.162808 4.377954 3.027520 2.503890 12 C 7.999909 6.519190 5.746435 4.379611 3.779769 13 C 8.633332 7.128517 6.519046 5.164063 4.305072 14 C 8.009495 6.521917 6.119978 4.859197 3.780717 15 C 6.643002 5.165832 4.858482 3.688291 2.504874 16 H 6.375213 4.976000 4.914864 3.953940 2.711967 17 H 8.724762 7.269504 6.980399 5.779162 4.644050 18 C 10.138028 8.633205 7.999752 6.633078 5.809786 19 H 10.585240 9.090622 8.407437 7.040723 6.292468 20 H 10.593071 9.094463 8.599740 7.268666 6.295146 21 H 10.558127 9.061314 8.333259 6.959105 6.265947 22 H 8.709149 7.265279 6.388781 5.048962 4.642798 23 H 6.354022 4.970076 4.035898 2.787173 2.710031 24 H 4.658237 3.396873 2.139781 1.083828 2.147347 25 H 2.714483 2.144930 1.084890 2.139306 3.397494 26 H 1.089769 2.154466 3.415598 4.569227 4.837271 27 H 1.092478 2.150872 2.915724 4.196794 4.816426 28 H 1.091219 2.153027 2.759983 4.098660 4.831902 6 7 8 9 10 6 C 0.000000 7 C 1.387921 0.000000 8 H 2.141013 1.084446 0.000000 9 H 1.083804 2.141784 2.457157 0.000000 10 C 2.504173 3.781275 4.644105 2.711671 0.000000 11 C 3.686017 4.857941 5.777046 3.951648 1.395280 12 C 4.857232 6.119936 6.979288 4.913178 2.419967 13 C 5.164615 6.522107 7.268889 4.974635 2.823474 14 C 4.380924 5.751046 6.392866 4.039491 2.419998 15 C 3.028890 4.382596 5.050867 2.788250 1.394933 16 H 2.788300 4.041395 4.551910 2.369993 2.146272 17 H 5.049721 6.393541 6.919645 4.550285 3.396951 18 C 6.641531 8.009435 8.723807 6.373527 4.328207 19 H 7.167675 8.516446 9.250485 6.934329 4.835717 20 H 6.942678 8.329345 8.938635 6.512704 4.837839 21 H 7.193127 8.531932 9.295670 7.011340 4.811985 22 H 5.775349 6.978190 7.866345 5.887776 3.397010 23 H 3.948591 4.910519 5.886333 4.416628 2.146474 24 H 3.376084 3.845599 4.930023 4.276843 2.710349 25 H 3.846570 3.371766 4.272133 4.930220 4.642850 26 H 4.025452 2.642727 2.398310 4.699081 6.294787 27 H 4.377269 3.166490 3.357321 5.234834 6.270566 28 H 4.493541 3.314393 3.598364 5.409680 6.288263 11 12 13 14 15 11 C 0.000000 12 C 1.386261 0.000000 13 C 2.420383 1.392681 0.000000 14 C 2.761884 2.386190 1.392330 0.000000 15 C 2.391140 2.761870 2.420395 1.386642 0.000000 16 H 3.376559 3.845509 3.396391 2.140927 1.083811 17 H 3.846463 3.372054 2.143671 1.084615 2.140251 18 C 3.801586 2.522275 1.504954 2.523471 3.802670 19 H 4.053302 2.687710 2.153564 3.377058 4.541024 20 H 4.546731 3.383914 2.154667 2.682601 4.051132 21 H 4.277856 3.033122 2.150365 3.050959 4.290902 22 H 2.139966 1.084660 2.143969 3.371960 3.846442 23 H 1.083820 2.140609 3.396421 3.845395 3.376345 24 H 2.787266 4.037811 4.971497 4.912227 3.950886 25 H 5.047930 6.389558 7.266065 6.979438 5.777588 26 H 7.251537 8.586268 9.093977 8.341828 6.959323 27 H 6.929363 8.310384 9.065857 8.563246 7.230870 28 H 7.083070 8.443502 9.086678 8.473064 7.117984 16 17 18 19 20 16 H 0.000000 17 H 2.456785 0.000000 18 C 4.663334 2.723023 0.000000 19 H 5.477986 3.697551 1.090348 0.000000 20 H 4.740025 2.475292 1.090245 1.767858 0.000000 21 H 5.107596 3.162040 1.092860 1.761492 1.762190 22 H 4.930134 4.272109 2.721029 2.484006 3.705203 23 H 4.276798 4.929986 4.662181 4.739876 5.481507 24 H 4.419122 5.889065 6.355504 6.702279 7.116995 25 H 5.890625 7.868898 8.710017 9.074023 9.387621 26 H 6.544810 8.960922 10.592531 11.085969 10.950798 27 H 7.074713 9.344728 10.563226 10.911828 11.059898 28 H 6.844759 9.182575 10.580403 11.065344 11.081352 21 22 23 24 25 21 H 0.000000 22 H 3.136431 0.000000 23 H 5.098165 2.456480 0.000000 24 H 6.567324 4.551422 2.374225 0.000000 25 H 8.967976 6.917150 4.549852 2.456240 0.000000 26 H 11.053675 9.364518 7.086040 5.516695 3.756941 27 H 11.030099 8.925794 6.508214 4.974443 2.925556 28 H 10.901343 9.135629 6.786538 4.810357 2.623342 26 27 28 26 H 0.000000 27 H 1.764195 0.000000 28 H 1.766987 1.760711 0.000000 Stoichiometry C14H14 Framework group C1[X(C14H14)] Deg. of freedom 78 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 -5.069054 -0.014016 -0.007029 2 6 0 -3.564233 0.003928 0.006119 3 6 0 -2.844113 -1.119770 0.408311 4 6 0 -1.459120 -1.121796 0.405855 5 6 0 -0.740790 0.005292 0.001129 6 6 0 -1.460387 1.130202 -0.398024 7 6 0 -2.848300 1.127436 -0.394160 8 1 0 -3.384706 2.013688 -0.714862 9 1 0 -0.927647 2.011185 -0.736679 10 6 0 0.740807 0.004112 -0.001097 11 6 0 1.457283 -1.122317 -0.406839 12 6 0 2.843536 -1.121191 -0.411543 13 6 0 3.564265 0.000801 -0.009992 14 6 0 2.848899 1.125991 0.390983 15 6 0 1.462275 1.129618 0.397098 16 1 0 0.930184 2.011357 0.734828 17 1 0 3.386834 2.012446 0.709123 18 6 0 5.068951 -0.013178 0.014727 19 1 0 5.469114 -0.665704 -0.761764 20 1 0 5.475822 0.987200 -0.134719 21 1 0 5.436818 -0.380203 0.976137 22 1 0 3.377393 -2.005343 -0.742841 23 1 0 0.920925 -1.999955 -0.748509 24 1 0 -0.923421 -2.000207 0.746594 25 1 0 -3.379638 -2.004225 0.736852 26 1 0 -5.474975 0.988747 -0.138525 27 1 0 -5.442503 -0.636848 -0.823194 28 1 0 -5.464319 -0.422807 0.924322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8067485 0.3010526 0.2787774 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 781.4720762919 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 462 RedAO= T EigKep= 1.06D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 9.49D-07 NBFU= 460 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 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) = -541.847022332 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 460 NBasis= 462 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 460 NOA= 49 NOB= 49 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.22676772D+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= 28 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= 6.71D-13 3.33D-08 XBig12= 1.97D+02 3.17D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.71D-13 3.33D-08 XBig12= 1.77D+00 4.03D-01. 3 vectors produced by pass 2 Test12= 6.71D-13 3.33D-08 XBig12= 2.19D-02 6.39D-02. 3 vectors produced by pass 3 Test12= 6.71D-13 3.33D-08 XBig12= 3.05D-04 4.82D-03. 3 vectors produced by pass 4 Test12= 6.71D-13 3.33D-08 XBig12= 2.18D-06 2.22D-04. 3 vectors produced by pass 5 Test12= 6.71D-13 3.33D-08 XBig12= 1.69D-08 3.78D-05. 3 vectors produced by pass 6 Test12= 6.71D-13 3.33D-08 XBig12= 1.91D-10 3.65D-06. 3 vectors produced by pass 7 Test12= 6.71D-13 3.33D-08 XBig12= 2.81D-12 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 2.11D-16 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 162.8707 Anisotropy = 43.4946 XX= 191.6923 YX= -5.6525 ZX= -1.2212 XY= 0.8334 YY= 157.1335 ZY= -6.5497 XZ= 1.6467 YZ= -5.3139 ZZ= 139.7862 Eigenvalues: 137.9470 158.7980 191.8671 2 C Isotropic = 29.9146 Anisotropy = 229.2495 XX= -91.6626 YX= -0.3599 ZX= -1.3328 XY= 0.6183 YY= 17.8873 ZY= 59.0894 XZ= 1.1611 YZ= 53.5166 ZZ= 163.5190 Eigenvalues: -91.6629 -1.3410 182.7476 3 C Isotropic = 37.9485 Anisotropy = 194.8335 XX= 0.6475 YX= -42.6157 ZX= 15.6526 XY= -53.0275 YY= -26.1997 ZY= 72.0526 XZ= 14.4658 YZ= 76.3440 ZZ= 139.3976 Eigenvalues: -84.1348 30.1428 167.8375 4 C Isotropic = 39.6273 Anisotropy = 193.2428 XX= 9.4328 YX= 41.9522 ZX= -16.7789 XY= 41.9277 YY= -24.7524 ZY= 74.0897 XZ= -1.8878 YZ= 87.5439 ZZ= 134.2015 Eigenvalues: -78.9183 29.3443 168.4558 5 C Isotropic = 25.8785 Anisotropy = 217.9322 XX= -78.2240 YX= -1.7454 ZX= 0.9784 XY= -0.0797 YY= 17.1481 ZY= 54.8226 XZ= 2.6388 YZ= 86.5634 ZZ= 138.7115 Eigenvalues: -78.2702 -15.2608 171.1667 6 C Isotropic = 39.8369 Anisotropy = 192.8219 XX= 8.0948 YX= -41.2779 ZX= 16.5433 XY= -42.2991 YY= -23.0855 ZY= 72.8128 XZ= 1.5284 YZ= 87.1604 ZZ= 134.5014 Eigenvalues: -77.3183 28.4442 168.3848 7 C Isotropic = 38.2740 Anisotropy = 185.0302 XX= 5.6547 YX= 46.0158 ZX= -17.7680 XY= 47.5655 YY= -26.6047 ZY= 68.5206 XZ= -24.4480 YZ= 70.7347 ZZ= 135.7720 Eigenvalues: -82.2280 35.4225 161.6275 8 H Isotropic = 23.8285 Anisotropy = 8.2105 XX= 27.7980 YX= 3.2255 ZX= -1.1769 XY= 2.2595 YY= 23.5005 ZY= -0.7144 XZ= -1.0184 YZ= -0.4458 ZZ= 20.1870 Eigenvalues: 20.0173 22.1660 29.3022 9 H Isotropic = 23.6954 Anisotropy = 9.7888 XX= 28.3262 YX= -2.7686 ZX= 1.2156 XY= -2.7354 YY= 22.6803 ZY= 0.0775 XZ= 4.0286 YZ= -2.0714 ZZ= 20.0795 Eigenvalues: 19.3023 21.5626 30.2212 10 C Isotropic = 25.8459 Anisotropy = 217.8464 XX= -78.1959 YX= -0.0894 ZX= 0.4685 XY= -1.1163 YY= 17.1175 ZY= -54.7956 XZ= 3.6297 YZ= -86.5451 ZZ= 138.6160 Eigenvalues: -78.2154 -15.3239 171.0768 11 C Isotropic = 39.6691 Anisotropy = 193.1268 XX= 8.7090 YX= -41.8894 ZX= -16.6324 XY= -42.2496 YY= -23.6850 ZY= -73.8785 XZ= -2.0324 YZ= -87.6931 ZZ= 133.9833 Eigenvalues: -78.4126 28.9996 168.4203 12 C Isotropic = 37.9475 Anisotropy = 189.9590 XX= 3.2902 YX= 44.3935 ZX= 16.0145 XY= 53.2603 YY= -25.5335 ZY= -70.9062 XZ= 11.1627 YZ= -75.8363 ZZ= 136.0858 Eigenvalues: -83.2942 32.5498 164.5869 13 C Isotropic = 30.4380 Anisotropy = 230.8922 XX= -91.6984 YX= 0.7788 ZX= -1.4488 XY= -0.9271 YY= 17.8355 ZY= -59.7358 XZ= 3.1741 YZ= -53.3148 ZZ= 165.1770 Eigenvalues: -91.7015 -1.3506 184.3662 14 C Isotropic = 38.0934 Anisotropy = 189.1801 XX= 3.2191 YX= -44.2470 ZX= -17.4057 XY= -47.4762 YY= -27.3788 ZY= -69.3572 XZ= -27.3977 YZ= -70.6032 ZZ= 138.4400 Eigenvalues: -82.9216 32.9884 164.2135 15 C Isotropic = 39.7131 Anisotropy = 193.0028 XX= 8.8066 YX= 41.4396 ZX= 16.6863 XY= 41.9780 YY= -24.2389 ZY= -72.9879 XZ= 1.2998 YZ= -87.3001 ZZ= 134.5717 Eigenvalues: -77.9922 28.7499 168.3817 16 H Isotropic = 23.6557 Anisotropy = 9.7730 XX= 28.2960 YX= 2.7846 ZX= 1.1779 XY= 2.7156 YY= 22.6554 ZY= -0.0609 XZ= 3.9899 YZ= 2.0642 ZZ= 20.0155 Eigenvalues: 19.2586 21.5374 30.1710 17 H Isotropic = 23.7661 Anisotropy = 8.4604 XX= 27.8196 YX= -3.3552 ZX= -1.2623 XY= -2.3492 YY= 23.4857 ZY= 0.7405 XZ= -1.0617 YZ= 0.2973 ZZ= 19.9931 Eigenvalues: 19.8202 22.0718 29.4064 18 C Isotropic = 163.2596 Anisotropy = 42.6619 XX= 191.6982 YX= 2.2032 ZX= -5.1284 XY= -1.6737 YY= 156.6276 ZY= 6.5331 XZ= 4.6542 YZ= 6.7140 ZZ= 141.4530 Eigenvalues: 138.9667 159.1112 191.7009 19 H Isotropic = 30.0761 Anisotropy = 7.0871 XX= 31.3801 YX= -2.3654 ZX= -2.8426 XY= 0.0325 YY= 29.7290 ZY= 3.2135 XZ= -2.8675 YZ= 2.6926 ZZ= 29.1192 Eigenvalues: 26.0230 29.4045 34.8009 20 H Isotropic = 30.0802 Anisotropy = 7.1445 XX= 31.4326 YX= 3.6792 ZX= -0.5142 XY= 1.7523 YY= 32.4871 ZY= -0.5433 XZ= -2.2164 YZ= 0.2320 ZZ= 26.3209 Eigenvalues: 25.9306 29.4668 34.8432 21 H Isotropic = 28.9306 Anisotropy = 8.4365 XX= 30.7010 YX= -1.2576 ZX= 3.2757 XY= -1.8594 YY= 27.3471 ZY= -0.8462 XZ= 5.3053 YZ= -0.9012 ZZ= 28.7436 Eigenvalues: 25.2732 26.9636 34.5549 22 H Isotropic = 23.7375 Anisotropy = 8.5363 XX= 27.8475 YX= 3.4194 ZX= 1.1774 XY= 2.5143 YY= 22.9537 ZY= 0.7174 XZ= 0.6501 YZ= 1.4022 ZZ= 20.4113 Eigenvalues: 20.0228 21.7613 29.4284 23 H Isotropic = 23.6513 Anisotropy = 9.8385 XX= 28.2423 YX= -2.7566 ZX= -1.3665 XY= -2.7177 YY= 22.6133 ZY= -0.0452 XZ= -4.1298 YZ= 2.1543 ZZ= 20.0983 Eigenvalues: 19.2405 21.5031 30.2103 24 H Isotropic = 23.6433 Anisotropy = 9.8082 XX= 28.2217 YX= 2.7701 ZX= -1.3628 XY= 2.7112 YY= 22.6014 ZY= 0.0898 XZ= -4.1181 YZ= -2.1045 ZZ= 20.1068 Eigenvalues: 19.2575 21.4903 30.1821 25 H Isotropic = 23.7886 Anisotropy = 8.5922 XX= 27.8609 YX= -3.5701 ZX= 1.2540 XY= -2.5672 YY= 22.9898 ZY= -0.6399 XZ= 0.6924 YZ= -1.0745 ZZ= 20.5151 Eigenvalues: 20.2471 21.6019 29.5167 26 H Isotropic = 30.3735 Anisotropy = 6.7746 XX= 31.6125 YX= -3.7297 ZX= 0.4730 XY= -1.3395 YY= 32.7951 ZY= -0.9027 XZ= -0.7411 YZ= -1.4026 ZZ= 26.7128 Eigenvalues: 26.4205 29.8100 34.8899 27 H Isotropic = 28.9261 Anisotropy = 8.6383 XX= 30.8118 YX= 2.1095 ZX= 2.8808 XY= 2.1410 YY= 28.6827 ZY= 1.6759 XZ= 5.1938 YZ= 1.7525 ZZ= 27.2837 Eigenvalues: 24.6192 27.4741 34.6849 28 H Isotropic = 29.6240 Anisotropy = 7.7775 XX= 31.1430 YX= 1.3477 ZX= -3.3530 XY= -0.6224 YY= 28.0142 ZY= -2.6652 XZ= -4.0968 YZ= -2.5481 ZZ= 29.7147 Eigenvalues: 25.2733 28.7896 34.8090 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.54802 -10.54792 -10.54791 -10.54753 -10.53948 Alpha occ. eigenvalues -- -10.53936 -10.53930 -10.53917 -10.53735 -10.53732 Alpha occ. eigenvalues -- -10.53728 -10.53727 -10.53228 -10.53227 -0.97831 Alpha occ. eigenvalues -- -0.95824 -0.89617 -0.85564 -0.84688 -0.83891 Alpha occ. eigenvalues -- -0.79630 -0.75547 -0.70533 -0.67966 -0.67763 Alpha occ. eigenvalues -- -0.64915 -0.60010 -0.54767 -0.54221 -0.53272 Alpha occ. eigenvalues -- -0.52117 -0.50886 -0.49091 -0.48984 -0.48957 Alpha occ. eigenvalues -- -0.48119 -0.46767 -0.45460 -0.45152 -0.43356 Alpha occ. eigenvalues -- -0.41761 -0.41491 -0.40357 -0.39154 -0.38841 Alpha occ. eigenvalues -- -0.32019 -0.30687 -0.30668 -0.26761 Alpha virt. eigenvalues -- -0.00228 0.01068 0.01547 0.01780 0.01949 Alpha virt. eigenvalues -- 0.02318 0.02779 0.03518 0.03929 0.04408 Alpha virt. eigenvalues -- 0.05053 0.05363 0.05792 0.06346 0.06427 Alpha virt. eigenvalues -- 0.06430 0.06708 0.07943 0.08689 0.09353 Alpha virt. eigenvalues -- 0.09497 0.09637 0.11419 0.11560 0.12055 Alpha virt. eigenvalues -- 0.12269 0.12906 0.13134 0.13603 0.14695 Alpha virt. eigenvalues -- 0.15158 0.15685 0.16104 0.16160 0.16311 Alpha virt. eigenvalues -- 0.17660 0.18128 0.18660 0.18722 0.19094 Alpha virt. eigenvalues -- 0.19637 0.20349 0.20464 0.20954 0.21468 Alpha virt. eigenvalues -- 0.21655 0.21952 0.22222 0.22626 0.22737 Alpha virt. eigenvalues -- 0.22831 0.23048 0.23782 0.24170 0.24619 Alpha virt. eigenvalues -- 0.25008 0.25343 0.26119 0.26184 0.26470 Alpha virt. eigenvalues -- 0.26660 0.26768 0.27557 0.27823 0.28143 Alpha virt. eigenvalues -- 0.28369 0.29319 0.30044 0.30777 0.30988 Alpha virt. eigenvalues -- 0.31592 0.31864 0.32084 0.32388 0.33716 Alpha virt. eigenvalues -- 0.34373 0.35399 0.35798 0.37459 0.38767 Alpha virt. eigenvalues -- 0.39809 0.41384 0.42248 0.42984 0.44127 Alpha virt. eigenvalues -- 0.45141 0.47081 0.48701 0.49265 0.50305 Alpha virt. eigenvalues -- 0.51528 0.52939 0.54361 0.55046 0.55551 Alpha virt. eigenvalues -- 0.55670 0.56139 0.56864 0.57011 0.57758 Alpha virt. eigenvalues -- 0.58004 0.58618 0.58695 0.59124 0.59447 Alpha virt. eigenvalues -- 0.60831 0.61103 0.61686 0.62052 0.63561 Alpha virt. eigenvalues -- 0.63936 0.64333 0.64918 0.65116 0.66536 Alpha virt. eigenvalues -- 0.67197 0.67497 0.68294 0.69173 0.69531 Alpha virt. eigenvalues -- 0.69916 0.70105 0.70987 0.71390 0.71408 Alpha virt. eigenvalues -- 0.71929 0.72234 0.72816 0.74175 0.75111 Alpha virt. eigenvalues -- 0.75618 0.76280 0.76539 0.77396 0.78182 Alpha virt. eigenvalues -- 0.78434 0.79270 0.79840 0.81176 0.81888 Alpha virt. eigenvalues -- 0.82109 0.83260 0.84265 0.85389 0.85499 Alpha virt. eigenvalues -- 0.85887 0.85945 0.86566 0.86794 0.88001 Alpha virt. eigenvalues -- 0.88213 0.89443 0.90214 0.90666 0.91874 Alpha virt. eigenvalues -- 0.92756 0.93889 0.94468 0.94911 0.95335 Alpha virt. eigenvalues -- 0.96857 0.98905 0.99105 1.00157 1.01481 Alpha virt. eigenvalues -- 1.03325 1.04158 1.06155 1.06785 1.08088 Alpha virt. eigenvalues -- 1.09480 1.10037 1.11536 1.12184 1.14772 Alpha virt. eigenvalues -- 1.15135 1.16156 1.17992 1.18929 1.19752 Alpha virt. eigenvalues -- 1.22220 1.22871 1.24720 1.25470 1.25529 Alpha virt. eigenvalues -- 1.27115 1.27449 1.30123 1.31297 1.31813 Alpha virt. eigenvalues -- 1.33601 1.33867 1.34446 1.36895 1.37875 Alpha virt. eigenvalues -- 1.38156 1.39609 1.41273 1.41940 1.42450 Alpha virt. eigenvalues -- 1.42641 1.44334 1.45864 1.46309 1.47683 Alpha virt. eigenvalues -- 1.47712 1.48759 1.49739 1.50449 1.52310 Alpha virt. eigenvalues -- 1.53209 1.56061 1.59347 1.60577 1.63531 Alpha virt. eigenvalues -- 1.64165 1.66154 1.68442 1.68677 1.70950 Alpha virt. eigenvalues -- 1.72018 1.74285 1.74885 1.77844 1.78184 Alpha virt. eigenvalues -- 1.81342 1.82619 1.82831 1.82925 1.85168 Alpha virt. eigenvalues -- 1.86933 1.88107 1.89853 1.91226 1.91750 Alpha virt. eigenvalues -- 1.93710 1.97020 1.98111 2.01052 2.02731 Alpha virt. eigenvalues -- 2.03500 2.04280 2.05453 2.13702 2.18973 Alpha virt. eigenvalues -- 2.24172 2.24569 2.27403 2.28342 2.30229 Alpha virt. eigenvalues -- 2.32252 2.33414 2.33858 2.37896 2.39171 Alpha virt. eigenvalues -- 2.39622 2.40077 2.40499 2.41662 2.48382 Alpha virt. eigenvalues -- 2.48941 2.51957 2.53841 2.58334 2.59409 Alpha virt. eigenvalues -- 2.64714 2.66501 2.69183 2.71246 2.73956 Alpha virt. eigenvalues -- 2.74680 2.75151 2.76145 2.77060 2.77805 Alpha virt. eigenvalues -- 2.78318 2.78483 2.79227 2.81360 2.83888 Alpha virt. eigenvalues -- 2.86798 2.87204 2.89248 2.94022 2.94670 Alpha virt. eigenvalues -- 2.95504 2.95755 2.96086 2.98867 2.99645 Alpha virt. eigenvalues -- 3.00144 3.03655 3.06615 3.06980 3.09408 Alpha virt. eigenvalues -- 3.10663 3.12470 3.12762 3.14290 3.16404 Alpha virt. eigenvalues -- 3.17467 3.17771 3.18960 3.20205 3.20598 Alpha virt. eigenvalues -- 3.21436 3.24122 3.24301 3.27402 3.28488 Alpha virt. eigenvalues -- 3.30461 3.31205 3.32731 3.33347 3.34384 Alpha virt. eigenvalues -- 3.35619 3.36226 3.36406 3.37826 3.39762 Alpha virt. eigenvalues -- 3.40761 3.41421 3.41850 3.42649 3.46012 Alpha virt. eigenvalues -- 3.46466 3.47746 3.49465 3.50989 3.52354 Alpha virt. eigenvalues -- 3.53281 3.53924 3.55766 3.56389 3.57407 Alpha virt. eigenvalues -- 3.57598 3.58603 3.59540 3.60568 3.61214 Alpha virt. eigenvalues -- 3.61748 3.62763 3.64463 3.64930 3.65275 Alpha virt. eigenvalues -- 3.66732 3.67684 3.68856 3.70628 3.70933 Alpha virt. eigenvalues -- 3.71432 3.72818 3.74942 3.75647 3.78283 Alpha virt. eigenvalues -- 3.79951 3.81379 3.83990 3.84305 3.85232 Alpha virt. eigenvalues -- 3.86140 3.87648 3.87834 3.89652 3.90659 Alpha virt. eigenvalues -- 3.92058 3.95515 3.99792 4.00464 4.00995 Alpha virt. eigenvalues -- 4.02430 4.05662 4.08793 4.09428 4.11144 Alpha virt. eigenvalues -- 4.12679 4.15797 4.16176 4.16683 4.19760 Alpha virt. eigenvalues -- 4.20755 4.24906 4.27770 4.33058 4.35782 Alpha virt. eigenvalues -- 4.44380 4.54983 4.55427 4.68192 4.69266 Alpha virt. eigenvalues -- 4.73964 4.83066 4.83212 4.85987 5.12954 Alpha virt. eigenvalues -- 5.31889 5.32899 23.72434 23.84293 24.00969 Alpha virt. eigenvalues -- 24.04070 24.10434 24.11386 24.13645 24.18992 Alpha virt. eigenvalues -- 24.22592 24.24144 24.25269 24.29657 24.30356 Alpha virt. eigenvalues -- 24.35998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.941937 -0.515409 -0.054938 -0.065772 -0.100873 0.083008 2 C -0.515409 5.976523 -0.219554 0.716028 -0.724056 0.492692 3 C -0.054938 -0.219554 8.063597 -1.625791 0.515402 -1.479195 4 C -0.065772 0.716028 -1.625791 8.407408 -0.534611 0.532964 5 C -0.100873 -0.724056 0.515402 -0.534611 6.240553 -0.349485 6 C 0.083008 0.492692 -1.479195 0.532964 -0.349485 7.899113 7 C 0.098758 -0.285502 1.022926 -1.747384 0.598575 -1.430145 8 H -0.003863 -0.020069 -0.003139 -0.000241 0.025367 0.031448 9 H -0.000754 -0.000632 -0.000013 -0.019464 -0.034195 0.374691 10 C 0.023055 -0.168895 0.075645 -0.469712 0.478749 -0.432022 11 C -0.001342 0.053734 0.166774 0.960359 -0.373521 -0.667144 12 C -0.004036 -0.034481 0.084882 0.008516 0.139879 -0.134351 13 C 0.002044 0.031391 -0.029839 0.133384 -0.168447 0.074705 14 C -0.004410 -0.035815 0.020916 -0.144052 0.096467 0.049252 15 C 0.002243 0.157108 -0.242104 -0.356028 -0.526297 1.245722 16 H -0.000212 -0.002175 0.000966 -0.007120 0.014621 0.009451 17 H -0.000001 -0.000006 -0.000032 0.000109 -0.001170 -0.000110 18 C 0.000081 0.001980 -0.003959 -0.002538 0.023708 0.002512 19 H 0.000000 0.000004 -0.000022 -0.000469 0.000544 0.000244 20 H 0.000000 -0.000003 0.000034 0.000373 0.000238 -0.000317 21 H 0.000000 -0.000002 -0.000038 -0.000034 -0.000655 0.000069 22 H -0.000001 0.000014 -0.000321 -0.000165 -0.001393 -0.000120 23 H -0.000201 -0.000836 0.000269 0.011053 0.013638 -0.005058 24 H -0.000361 0.003242 0.013217 0.359813 -0.029523 -0.021804 25 H -0.002986 0.008481 0.299519 0.008680 0.017814 -0.005790 26 H 0.473620 -0.163223 -0.060473 0.011057 -0.002641 0.045354 27 H 0.339271 0.079682 -0.070392 -0.007439 0.006331 -0.000374 28 H 0.443766 -0.085729 0.069680 0.015182 -0.006597 -0.000619 7 8 9 10 11 12 1 C 0.098758 -0.003863 -0.000754 0.023055 -0.001342 -0.004036 2 C -0.285502 -0.020069 -0.000632 -0.168895 0.053734 -0.034481 3 C 1.022926 -0.003139 -0.000013 0.075645 0.166774 0.084882 4 C -1.747384 -0.000241 -0.019464 -0.469712 0.960359 0.008516 5 C 0.598575 0.025367 -0.034195 0.478749 -0.373521 0.139879 6 C -1.430145 0.031448 0.374691 -0.432022 -0.667144 -0.134351 7 C 8.092153 0.311185 0.009276 0.149956 -0.041454 0.027635 8 H 0.311185 0.538529 -0.004587 -0.001224 0.000072 -0.000008 9 H 0.009276 -0.004587 0.525950 0.015545 -0.003371 -0.000100 10 C 0.149956 -0.001224 0.015545 6.437264 -0.244167 0.367444 11 C -0.041454 0.000072 -0.003371 -0.244167 8.036310 -1.270312 12 C 0.027635 -0.000008 -0.000100 0.367444 -1.270312 8.071840 13 C -0.046435 -0.000018 -0.001473 -0.836077 0.528606 -0.332961 14 C 0.059828 -0.000120 -0.002272 0.697316 -1.510470 1.014833 15 C -0.104610 -0.000484 0.009303 -0.716871 0.285110 -1.714675 16 H 0.000201 0.000039 0.001020 -0.022454 -0.018708 0.002533 17 H -0.000146 0.000000 0.000039 0.023540 -0.001840 0.001385 18 C -0.004031 -0.000001 -0.000193 -0.091678 -0.020935 0.109172 19 H -0.000029 0.000000 0.000000 -0.006621 0.032441 0.111988 20 H 0.000005 0.000000 0.000001 0.002618 0.005019 -0.071746 21 H 0.000022 0.000000 0.000000 0.003442 -0.003919 -0.052479 22 H 0.000003 0.000000 0.000001 0.020307 0.029527 0.308134 23 H 0.000499 0.000001 0.000087 -0.037849 0.372911 0.008277 24 H 0.005251 0.000075 -0.000366 0.007701 0.019222 0.001858 25 H 0.016710 -0.000317 0.000075 -0.002391 0.000833 -0.000353 26 H 0.064133 0.003171 -0.000040 0.000409 0.000281 0.000016 27 H 0.014013 0.000234 0.000017 -0.000884 0.000189 -0.000014 28 H -0.072538 0.000087 0.000010 0.000350 -0.000561 -0.000022 13 14 15 16 17 18 1 C 0.002044 -0.004410 0.002243 -0.000212 -0.000001 0.000081 2 C 0.031391 -0.035815 0.157108 -0.002175 -0.000006 0.001980 3 C -0.029839 0.020916 -0.242104 0.000966 -0.000032 -0.003959 4 C 0.133384 -0.144052 -0.356028 -0.007120 0.000109 -0.002538 5 C -0.168447 0.096467 -0.526297 0.014621 -0.001170 0.023708 6 C 0.074705 0.049252 1.245722 0.009451 -0.000110 0.002512 7 C -0.046435 0.059828 -0.104610 0.000201 -0.000146 -0.004031 8 H -0.000018 -0.000120 -0.000484 0.000039 0.000000 -0.000001 9 H -0.001473 -0.002272 0.009303 0.001020 0.000039 -0.000193 10 C -0.836077 0.697316 -0.716871 -0.022454 0.023540 -0.091678 11 C 0.528606 -1.510470 0.285110 -0.018708 -0.001840 -0.020935 12 C -0.332961 1.014833 -1.714675 0.002533 0.001385 0.109172 13 C 6.230079 -0.333318 0.721834 -0.003870 -0.015712 -0.572020 14 C -0.333318 8.160977 -1.676773 0.015553 0.304008 -0.018696 15 C 0.721834 -1.676773 8.737237 0.357783 0.033227 0.038796 16 H -0.003870 0.015553 0.357783 0.526555 -0.004711 -0.000549 17 H -0.015712 0.304008 0.033227 -0.004711 0.537560 -0.004065 18 C -0.572020 -0.018696 0.038796 -0.000549 -0.004065 5.939778 19 H -0.159941 -0.093140 0.004190 0.000013 0.000058 0.477339 20 H -0.141591 0.085708 0.036733 -0.000025 0.001990 0.449909 21 H 0.090979 -0.010051 -0.001929 0.000010 0.000499 0.333984 22 H -0.013005 0.004084 -0.003908 0.000074 -0.000316 -0.003874 23 H 0.002952 0.001812 -0.020999 -0.000365 0.000075 -0.000373 24 H -0.001491 0.001459 -0.012271 0.000093 0.000001 -0.000225 25 H 0.000033 -0.000042 -0.000475 0.000001 0.000000 -0.000001 26 H -0.000001 -0.000002 -0.000253 0.000000 0.000000 0.000000 27 H -0.000005 0.000031 -0.000002 0.000000 0.000000 0.000000 28 H 0.000005 -0.000038 0.000324 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 -0.000001 -0.000201 -0.000361 2 C 0.000004 -0.000003 -0.000002 0.000014 -0.000836 0.003242 3 C -0.000022 0.000034 -0.000038 -0.000321 0.000269 0.013217 4 C -0.000469 0.000373 -0.000034 -0.000165 0.011053 0.359813 5 C 0.000544 0.000238 -0.000655 -0.001393 0.013638 -0.029523 6 C 0.000244 -0.000317 0.000069 -0.000120 -0.005058 -0.021804 7 C -0.000029 0.000005 0.000022 0.000003 0.000499 0.005251 8 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000075 9 H 0.000000 0.000001 0.000000 0.000001 0.000087 -0.000366 10 C -0.006621 0.002618 0.003442 0.020307 -0.037849 0.007701 11 C 0.032441 0.005019 -0.003919 0.029527 0.372911 0.019222 12 C 0.111988 -0.071746 -0.052479 0.308134 0.008277 0.001858 13 C -0.159941 -0.141591 0.090979 -0.013005 0.002952 -0.001491 14 C -0.093140 0.085708 -0.010051 0.004084 0.001812 0.001459 15 C 0.004190 0.036733 -0.001929 -0.003908 -0.020999 -0.012271 16 H 0.000013 -0.000025 0.000010 0.000074 -0.000365 0.000093 17 H 0.000058 0.001990 0.000499 -0.000316 0.000075 0.000001 18 C 0.477339 0.449909 0.333984 -0.003874 -0.000373 -0.000225 19 H 0.529749 -0.025023 -0.029276 0.001876 -0.000041 0.000000 20 H -0.025023 0.528088 -0.028190 0.000028 0.000020 0.000000 21 H -0.029276 -0.028190 0.517820 0.000650 -0.000003 0.000000 22 H 0.001876 0.000028 0.000650 0.537423 -0.004771 0.000044 23 H -0.000041 0.000020 -0.000003 -0.004771 0.525832 0.000778 24 H 0.000000 0.000000 0.000000 0.000044 0.000778 0.526450 25 H 0.000000 0.000000 0.000000 0.000000 0.000042 -0.004845 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000019 27 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000006 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000032 25 26 27 28 1 C -0.002986 0.473620 0.339271 0.443766 2 C 0.008481 -0.163223 0.079682 -0.085729 3 C 0.299519 -0.060473 -0.070392 0.069680 4 C 0.008680 0.011057 -0.007439 0.015182 5 C 0.017814 -0.002641 0.006331 -0.006597 6 C -0.005790 0.045354 -0.000374 -0.000619 7 C 0.016710 0.064133 0.014013 -0.072538 8 H -0.000317 0.003171 0.000234 0.000087 9 H 0.000075 -0.000040 0.000017 0.000010 10 C -0.002391 0.000409 -0.000884 0.000350 11 C 0.000833 0.000281 0.000189 -0.000561 12 C -0.000353 0.000016 -0.000014 -0.000022 13 C 0.000033 -0.000001 -0.000005 0.000005 14 C -0.000042 -0.000002 0.000031 -0.000038 15 C -0.000475 -0.000253 -0.000002 0.000324 16 H 0.000001 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 C -0.000001 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000042 0.000000 0.000001 0.000000 24 H -0.004845 0.000019 -0.000006 -0.000032 25 H 0.536187 0.000060 0.000706 0.000934 26 H 0.000060 0.523760 -0.024159 -0.023936 27 H 0.000706 -0.024159 0.518707 -0.034284 28 H 0.000934 -0.023936 -0.034284 0.530469 Mulliken charges: 1 1 C -0.652623 2 C 0.735509 3 C -0.544015 4 C -0.184107 5 C 0.681579 6 C -0.314694 7 C -0.738856 8 H 0.123863 9 H 0.131447 10 C 0.727504 11 C -0.333644 12 C -0.642854 13 C 0.840190 14 C -0.683046 15 C -0.251932 16 H 0.131275 17 H 0.125615 18 C -0.654121 19 H 0.156116 20 H 0.156132 21 H 0.179101 22 H 0.125708 23 H 0.132249 24 H 0.131702 25 H 0.127125 26 H 0.152848 27 H 0.178378 28 H 0.163548 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.157849 2 C 0.735509 3 C -0.416889 4 C -0.052405 5 C 0.681579 6 C -0.183247 7 C -0.614993 10 C 0.727504 11 C -0.201394 12 C -0.517146 13 C 0.840190 14 C -0.557430 15 C -0.120657 18 C -0.162772 Electronic spatial extent (au): = 3933.9715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0552 Z= 0.0218 Tot= 0.0593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0807 YY= -77.3571 ZZ= -88.6078 XY= 0.1083 XZ= 0.1762 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9345 YY= 1.6581 ZZ= -9.5926 XY= 0.1083 XZ= 0.1762 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0229 YYY= 1.1831 ZZZ= 0.6265 XYY= 0.0064 XXY= -0.9279 XXZ= 0.3902 XZZ= -0.0170 YZZ= -1.4011 YYZ= -0.5502 XYZ= 10.4514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4483.0134 YYYY= -532.7120 ZZZZ= -183.7061 XXXY= 1.8035 XXXZ= 1.8146 YYYX= 0.2266 YYYZ= 0.0458 ZZZX= 1.1062 ZZZY= -0.0406 XXYY= -846.6486 XXZZ= -849.9542 YYZZ= -122.6214 XXYZ= -0.0582 YYXZ= -0.3482 ZZXY= 0.2387 N-N= 7.814720762919D+02 E-N=-2.819196305234D+03 KE= 5.396369931409D+02 1\1\GINC-COMPUTE-0-14\SP\RM062X\6-311+G(2d,p)\C14H14\ZDANOVSKAIA\01-Ap r-2018\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\14. A3\\0,1\C\ C,1,1.504985415\C,2,1.393925541,1,120.6282397\C,3,1.384996659,2,121.14 99206,1,179.0399824,0\C,4,1.396470008,3,120.9120559,2,0.08961838,0\C,5 ,1.393759473,4,117.9586399,3,0.06538234,0\C,6,1.387921135,5,120.923320 3,4,-0.07940651,0\H,7,1.0844463,6,119.4840293,5,-179.6472799,0\H,6,1.0 83803563,5,119.4567594,4,-178.7191361,0\C,5,1.481599142,4,120.9427771, 3,179.967972,0\C,10,1.395280159,5,120.9693105,4,39.464717,0\C,11,1.386 261438,10,120.9191241,5,179.8448177,0\C,12,1.392680705,11,121.1436062, 10,0.12180997,0\C,13,1.392329703,12,117.9177909,11,-0.30764118,0\C,14, 1.386642227,13,121.1424597,12,0.2945516,0\H,15,1.083810892,14,119.6328 456,13,178.6462515,0\H,14,1.084614951,13,119.3495779,12,179.9473041,0\ C,13,1.504953953,12,120.9755635,11,178.5251094,0\H,18,1.090348055,13,1 11.1494099,12,31.30268389,0\H,18,1.090245046,13,111.2446688,12,152.116 6991,0\H,18,1.092859858,13,110.7394301,12,-88.21543842,0\H,12,1.084659 587,11,119.5089737,10,-179.261071,0\H,11,1.083820443,10,119.4251482,5, 1.53515549,0\H,4,1.083827648,3,119.6626703,2,178.4954261,0\H,3,1.08489 0253,2,119.3122937,7,179.2359444,0\H,1,1.0897691,2,111.2553979,3,167.9 650806,0\H,1,1.09247845,2,110.8009991,3,-72.01621939,0\H,1,1.091219129 ,2,111.0507009,3,47.34683855,0\\Version=EM64L-G09RevD.01\State=1-A\HF= -541.8470223\RMSD=6.874e-09\Dipole=0.0233198,-0.0009185,-0.000404\Quad rupole=0.3211773,-6.2228114,5.9016341,2.6050092,-0.0177815,-0.0243437\ PG=C01 [X(C14H14)]\\@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 1 hours 12 minutes 20.6 seconds. File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 1 14:30:17 2018.