Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3932. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 10-May-2018 ****************************************** %chk=H:\MODELLING\dmd_benzene_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- benzene frequency and MOs ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.39629 0. C 1.20922 0.69815 0. C 1.20922 -0.69815 0. C 0. -1.39629 0. C -1.20922 -0.69815 0. C -1.20922 0.69815 0. H 0. 2.48266 0. H 2.15005 1.24133 0. H 2.15005 -1.24133 0. H 0. -2.48266 0. H -2.15005 -1.24133 0. H -2.15005 1.24133 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396291 0.000000 2 6 0 1.209223 0.698145 0.000000 3 6 0 1.209223 -0.698145 0.000000 4 6 0 0.000000 -1.396291 0.000000 5 6 0 -1.209223 -0.698145 0.000000 6 6 0 -1.209223 0.698145 0.000000 7 1 0 0.000000 2.482662 0.000000 8 1 0 2.150049 1.241331 0.000000 9 1 0 2.150049 -1.241331 0.000000 10 1 0 0.000000 -2.482662 0.000000 11 1 0 -2.150049 -1.241331 0.000000 12 1 0 -2.150049 1.241331 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396291 0.000000 3 C 2.418446 1.396290 0.000000 4 C 2.792582 2.418446 1.396291 0.000000 5 C 2.418446 2.792581 2.418446 1.396291 0.000000 6 C 1.396291 2.418446 2.792581 2.418446 1.396290 7 H 1.086371 2.155625 3.402904 3.878953 3.402904 8 H 2.155626 1.086372 2.155625 3.402905 3.878953 9 H 3.402905 2.155625 1.086372 2.155626 3.402905 10 H 3.878953 3.402904 2.155625 1.086371 2.155625 11 H 3.402905 3.878953 3.402905 2.155626 1.086372 12 H 2.155626 3.402905 3.878953 3.402905 2.155625 6 7 8 9 10 6 C 0.000000 7 H 2.155625 0.000000 8 H 3.402905 2.482663 0.000000 9 H 3.878953 4.300097 2.482662 0.000000 10 H 3.402904 4.965324 4.300097 2.482663 0.000000 11 H 2.155625 4.300097 4.965325 4.300098 2.482663 12 H 1.086372 2.482663 4.300098 4.965325 4.300097 11 12 11 H 0.000000 12 H 2.482662 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396291 0.000000 2 6 0 1.209223 0.698145 0.000000 3 6 0 1.209223 -0.698145 0.000000 4 6 0 0.000000 -1.396291 0.000000 5 6 0 -1.209223 -0.698145 0.000000 6 6 0 -1.209223 0.698145 0.000000 7 1 0 0.000000 2.482662 0.000000 8 1 0 2.150048 1.241331 0.000000 9 1 0 2.150048 -1.241331 0.000000 10 1 0 0.000000 -2.482662 0.000000 11 1 0 -2.150048 -1.241331 0.000000 12 1 0 -2.150048 1.241331 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6897857 5.6897857 2.8448928 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 26 symmetry adapted cartesian basis functions of B2U symmetry. There are 19 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 26 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2449540102 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+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= 120 RedAO= T EigKep= 4.39D-04 NBF= 26 19 6 9 6 9 26 19 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 6 9 6 9 26 19 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2G) (A2U) (A1G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (B2U) (A1G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=29961454. 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) = -232.258214296 A.U. after 11 cycles NFock= 11 Conv=0.41D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10769191D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=29902410. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.31D-14 1.11D-08 XBig12= 8.69D+01 5.70D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.31D-14 1.11D-08 XBig12= 3.14D+01 1.97D+00. 9 vectors produced by pass 2 Test12= 2.31D-14 1.11D-08 XBig12= 1.60D+00 3.19D-01. 9 vectors produced by pass 3 Test12= 2.31D-14 1.11D-08 XBig12= 2.93D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 2.31D-14 1.11D-08 XBig12= 2.52D-04 4.67D-03. 9 vectors produced by pass 5 Test12= 2.31D-14 1.11D-08 XBig12= 1.79D-06 3.70D-04. 8 vectors produced by pass 6 Test12= 2.31D-14 1.11D-08 XBig12= 8.06D-09 2.14D-05. 5 vectors produced by pass 7 Test12= 2.31D-14 1.11D-08 XBig12= 3.99D-11 1.76D-06. 3 vectors produced by pass 8 Test12= 2.31D-14 1.11D-08 XBig12= 3.45D-13 1.19D-07. InvSVY: IOpt=1 It= 1 EMax= 1.38D-15 Solved reduced A of dimension 70 with 9 vectors. Isotropic polarizability for W= 0.000000 55.00 Bohr**3. 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 (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E2G) (E2G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (B2U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18799 -10.18773 -10.18773 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18691 -0.84673 -0.74001 -0.74001 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45816 -0.43853 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35997 -0.33960 -0.33960 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00265 0.00265 0.09107 0.14508 0.14508 Alpha virt. eigenvalues -- 0.16185 0.18180 0.18180 0.19063 0.30066 Alpha virt. eigenvalues -- 0.30066 0.31816 0.31816 0.46727 0.52697 Alpha virt. eigenvalues -- 0.54819 0.55036 0.56106 0.59186 0.60118 Alpha virt. eigenvalues -- 0.60118 0.60154 0.60154 0.62464 0.62464 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81972 0.81972 Alpha virt. eigenvalues -- 0.82615 0.84414 0.84414 0.92446 0.93696 Alpha virt. eigenvalues -- 0.93696 0.95835 1.07891 1.07891 1.12957 Alpha virt. eigenvalues -- 1.12957 1.20168 1.26173 1.30042 1.40667 Alpha virt. eigenvalues -- 1.40667 1.42835 1.42835 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74988 1.75779 1.81457 1.88186 1.92333 Alpha virt. eigenvalues -- 1.92333 1.96904 1.96904 1.97799 1.97799 Alpha virt. eigenvalues -- 2.02382 2.07407 2.07407 2.29640 2.29640 Alpha virt. eigenvalues -- 2.35630 2.35630 2.36673 2.41072 2.41470 Alpha virt. eigenvalues -- 2.41470 2.44334 2.44334 2.49443 2.49443 Alpha virt. eigenvalues -- 2.52553 2.59355 2.59999 2.59999 2.65769 Alpha virt. eigenvalues -- 2.77146 2.81106 2.81106 3.04874 3.04874 Alpha virt. eigenvalues -- 3.19228 3.23457 3.24746 3.24746 3.39407 Alpha virt. eigenvalues -- 3.50853 3.50853 3.95216 4.13039 4.16189 Alpha virt. eigenvalues -- 4.16189 4.43897 4.43897 4.83058 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.18799 -10.18773 -10.18773 -10.18718 -10.18718 1 1 C 1S 0.40513 0.57308 0.00000 0.00000 0.57330 2 2S 0.01974 0.02840 0.00000 0.00000 0.02884 3 2PX 0.00000 0.00000 -0.00030 -0.00023 0.00000 4 2PY 0.00014 0.00000 0.00000 0.00000 -0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00579 0.00000 0.00000 -0.01154 7 3PX 0.00000 0.00000 0.00150 0.00148 0.00000 8 3PY -0.00035 0.00044 0.00000 0.00000 0.00260 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00403 -0.00554 0.00000 0.00000 -0.00502 11 4YY -0.00391 -0.00544 0.00000 0.00000 -0.00510 12 4ZZ -0.00406 -0.00557 0.00000 0.00000 -0.00543 13 4XY 0.00000 0.00000 0.00004 0.00014 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40513 0.28654 0.49631 0.49650 -0.28665 17 2S 0.01974 0.01420 0.02459 0.02498 -0.01442 18 2PX 0.00012 0.00013 -0.00008 -0.00008 0.00018 19 2PY 0.00007 -0.00023 0.00013 -0.00018 -0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 -0.00289 -0.00501 -0.01000 0.00577 22 3PX -0.00030 -0.00046 0.00070 0.00158 -0.00177 23 3PY -0.00017 0.00124 -0.00046 0.00177 0.00046 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00394 -0.00276 -0.00472 -0.00445 0.00245 26 4YY -0.00400 -0.00273 -0.00480 -0.00431 0.00261 27 4ZZ -0.00406 -0.00278 -0.00482 -0.00471 0.00272 28 4XY 0.00006 0.00004 0.00003 0.00000 0.00008 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40513 -0.28654 0.49631 -0.49650 -0.28665 32 2S 0.01974 -0.01420 0.02459 -0.02498 -0.01442 33 2PX 0.00012 -0.00013 -0.00008 0.00008 0.00018 34 2PY -0.00007 -0.00023 -0.00013 -0.00018 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 0.00289 -0.00501 0.01000 0.00577 37 3PX -0.00030 0.00046 0.00070 -0.00158 -0.00177 38 3PY 0.00017 0.00124 0.00046 0.00177 -0.00046 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00394 0.00276 -0.00472 0.00445 0.00245 41 4YY -0.00400 0.00273 -0.00480 0.00431 0.00261 42 4ZZ -0.00406 0.00278 -0.00482 0.00471 0.00272 43 4XY -0.00006 0.00004 -0.00003 0.00000 -0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40513 -0.57308 0.00000 0.00000 0.57330 47 2S 0.01974 -0.02840 0.00000 0.00000 0.02884 48 2PX 0.00000 0.00000 -0.00030 0.00023 0.00000 49 2PY -0.00014 0.00000 0.00000 0.00000 0.00018 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 0.00579 0.00000 0.00000 -0.01154 52 3PX 0.00000 0.00000 0.00150 -0.00148 0.00000 53 3PY 0.00035 0.00044 0.00000 0.00000 -0.00260 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00403 0.00554 0.00000 0.00000 -0.00502 56 4YY -0.00391 0.00544 0.00000 0.00000 -0.00510 57 4ZZ -0.00406 0.00557 0.00000 0.00000 -0.00543 58 4XY 0.00000 0.00000 -0.00004 0.00014 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40513 -0.28654 -0.49631 0.49650 -0.28665 62 2S 0.01974 -0.01420 -0.02459 0.02498 -0.01442 63 2PX -0.00012 0.00013 -0.00008 0.00008 -0.00018 64 2PY -0.00007 -0.00023 0.00013 0.00018 0.00013 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00254 0.00289 0.00501 -0.01000 0.00577 67 3PX 0.00030 -0.00046 0.00070 -0.00158 0.00177 68 3PY 0.00017 0.00124 -0.00046 -0.00177 -0.00046 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00394 0.00276 0.00472 -0.00445 0.00245 71 4YY -0.00400 0.00273 0.00480 -0.00431 0.00261 72 4ZZ -0.00406 0.00278 0.00482 -0.00471 0.00272 73 4XY 0.00006 -0.00004 -0.00003 0.00000 0.00008 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40513 0.28654 -0.49631 -0.49650 -0.28665 77 2S 0.01974 0.01420 -0.02459 -0.02498 -0.01442 78 2PX -0.00012 -0.00013 -0.00008 -0.00008 -0.00018 79 2PY 0.00007 -0.00023 -0.00013 0.00018 -0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00254 -0.00289 0.00501 0.01000 0.00577 82 3PX 0.00030 0.00046 0.00070 0.00158 0.00177 83 3PY -0.00017 0.00124 0.00046 -0.00177 0.00046 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00394 -0.00276 0.00472 0.00445 0.00245 86 4YY -0.00400 -0.00273 0.00480 0.00431 0.00261 87 4ZZ 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115 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 116 12 H 1S 0.03803 0.03017 0.01006 0.00000 0.00190 117 2S 0.02567 0.02848 0.00949 0.00000 0.00267 118 3PX 0.00109 -0.00003 0.00025 0.00000 0.00004 119 3PY 0.00036 0.00025 0.00012 0.00000 -0.00005 120 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 86 87 88 89 90 86 4YY 0.00115 87 4ZZ 0.00010 0.00092 88 4XY 0.00000 0.00000 0.00132 89 4XZ 0.00000 0.00000 0.00000 0.00039 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00060 91 7 H 1S 0.00009 0.00000 0.00005 0.00000 0.00000 92 2S 0.00095 0.00008 0.00012 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00003 0.00000 0.00008 0.00000 0.00000 112 2S -0.00016 0.00008 0.00037 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00111 -0.00072 0.00268 0.00000 0.00000 117 2S -0.00171 -0.00089 0.00067 0.00000 0.00000 118 3PX -0.00007 -0.00005 0.00005 0.00000 0.00000 119 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 91 92 93 94 95 91 7 H 1S 0.22179 92 2S 0.12067 0.17049 93 3PX 0.00000 0.00000 0.00013 94 3PY 0.00000 0.00000 0.00000 0.00054 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 96 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 98 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00002 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 118 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 8 H 1S 0.22179 97 2S 0.12067 0.17049 98 3PX 0.00000 0.00000 0.00043 99 3PY 0.00000 0.00000 0.00000 0.00023 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 101 9 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.22179 102 2S 0.12067 0.17049 103 3PX 0.00000 0.00000 0.00043 104 3PY 0.00000 0.00000 0.00000 0.00023 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 106 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 107 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 108 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 109 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.22179 107 2S 0.12067 0.17049 108 3PX 0.00000 0.00000 0.00013 109 3PY 0.00000 0.00000 0.00000 0.00054 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 111 11 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 112 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 113 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.22179 112 2S 0.12067 0.17049 113 3PX 0.00000 0.00000 0.00043 114 3PY 0.00000 0.00000 0.00000 0.00023 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22179 117 2S 0.12067 0.17049 118 3PX 0.00000 0.00000 0.00043 119 3PY 0.00000 0.00000 0.00000 0.00023 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71313 3 2PX 0.76134 4 2PY 0.74545 5 2PZ 0.56283 6 3S 0.50824 7 3PX 0.16467 8 3PY 0.21464 9 3PZ 0.42623 10 4XX 0.00047 11 4YY 0.00086 12 4ZZ -0.02442 13 4XY 0.01089 14 4XZ 0.00610 15 4YZ 0.00210 16 2 C 1S 1.99192 17 2S 0.71313 18 2PX 0.74943 19 2PY 0.75737 20 2PZ 0.56283 21 3S 0.50824 22 3PX 0.20215 23 3PY 0.17716 24 3PZ 0.42623 25 4XX -0.00025 26 4YY -0.00044 27 4ZZ -0.02442 28 4XY 0.01291 29 4XZ 0.00310 30 4YZ 0.00510 31 3 C 1S 1.99192 32 2S 0.71313 33 2PX 0.74943 34 2PY 0.75737 35 2PZ 0.56283 36 3S 0.50824 37 3PX 0.20215 38 3PY 0.17716 39 3PZ 0.42623 40 4XX -0.00025 41 4YY -0.00044 42 4ZZ -0.02442 43 4XY 0.01291 44 4XZ 0.00310 45 4YZ 0.00510 46 4 C 1S 1.99192 47 2S 0.71313 48 2PX 0.76134 49 2PY 0.74545 50 2PZ 0.56283 51 3S 0.50824 52 3PX 0.16467 53 3PY 0.21464 54 3PZ 0.42623 55 4XX 0.00047 56 4YY 0.00086 57 4ZZ -0.02442 58 4XY 0.01089 59 4XZ 0.00610 60 4YZ 0.00210 61 5 C 1S 1.99192 62 2S 0.71313 63 2PX 0.74943 64 2PY 0.75737 65 2PZ 0.56283 66 3S 0.50824 67 3PX 0.20215 68 3PY 0.17716 69 3PZ 0.42623 70 4XX -0.00025 71 4YY -0.00044 72 4ZZ -0.02442 73 4XY 0.01291 74 4XZ 0.00310 75 4YZ 0.00510 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.74943 79 2PY 0.75737 80 2PZ 0.56283 81 3S 0.50824 82 3PX 0.20215 83 3PY 0.17716 84 3PZ 0.42623 85 4XX -0.00025 86 4YY -0.00044 87 4ZZ -0.02442 88 4XY 0.01291 89 4XZ 0.00310 90 4YZ 0.00510 91 7 H 1S 0.53860 92 2S 0.36408 93 3PX 0.00195 94 3PY 0.00818 95 3PZ 0.00274 96 8 H 1S 0.53860 97 2S 0.36408 98 3PX 0.00662 99 3PY 0.00350 100 3PZ 0.00274 101 9 H 1S 0.53860 102 2S 0.36408 103 3PX 0.00662 104 3PY 0.00350 105 3PZ 0.00274 106 10 H 1S 0.53860 107 2S 0.36408 108 3PX 0.00195 109 3PY 0.00818 110 3PZ 0.00274 111 11 H 1S 0.53860 112 2S 0.36408 113 3PX 0.00662 114 3PY 0.00350 115 3PZ 0.00274 116 12 H 1S 0.53860 117 2S 0.36408 118 3PX 0.00662 119 3PY 0.00350 120 3PZ 0.00274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803281 0.549485 -0.035813 -0.040494 -0.035813 0.549485 2 C 0.549485 4.803281 0.549485 -0.035813 -0.040494 -0.035813 3 C -0.035813 0.549485 4.803281 0.549485 -0.035813 -0.040494 4 C -0.040494 -0.035813 0.549485 4.803281 0.549485 -0.035813 5 C -0.035813 -0.040494 -0.035813 0.549485 4.803281 0.549485 6 C 0.549485 -0.035813 -0.040494 -0.035813 0.549485 4.803281 7 H 0.368524 -0.042224 0.004823 0.000599 0.004823 -0.042224 8 H -0.042224 0.368524 -0.042224 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368524 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368524 -0.042224 0.004823 11 H 0.004823 0.000599 0.004823 -0.042224 0.368524 -0.042224 12 H -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368524 7 8 9 10 11 12 1 C 0.368524 -0.042224 0.004823 0.000599 0.004823 -0.042224 2 C -0.042224 0.368524 -0.042224 0.004823 0.000599 0.004823 3 C 0.004823 -0.042224 0.368524 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368524 -0.042224 0.004823 5 C 0.004823 0.000599 0.004823 -0.042224 0.368524 -0.042224 6 C -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368524 7 H 0.634482 -0.006447 -0.000189 0.000015 -0.000189 -0.006447 8 H -0.006447 0.634482 -0.006447 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006447 0.634482 -0.006447 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006447 0.634482 -0.006447 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006447 0.634482 -0.006447 12 H -0.006447 -0.000189 0.000015 -0.000189 -0.006447 0.634482 Mulliken charges: 1 1 C -0.084453 2 C -0.084453 3 C -0.084453 4 C -0.084453 5 C -0.084453 6 C -0.084453 7 H 0.084453 8 H 0.084453 9 H 0.084453 10 H 0.084453 11 H 0.084453 12 H 0.084453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 APT charges: 1 1 C -0.015213 2 C -0.015206 3 C -0.015206 4 C -0.015213 5 C -0.015206 6 C -0.015206 7 H 0.015204 8 H 0.015204 9 H 0.015204 10 H 0.015204 11 H 0.015204 12 H 0.015204 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000009 2 C -0.000002 3 C -0.000002 4 C -0.000009 5 C -0.000002 6 C -0.000002 Electronic spatial extent (au): = 458.1534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4731 YY= -31.4731 ZZ= -38.5346 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3538 YY= 2.3538 ZZ= -4.7076 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7318 YYYY= -270.7318 ZZZZ= -39.9039 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2439 XXZZ= -60.4265 YYZZ= -60.4265 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032449540102D+02 E-N=-9.438581929419D+02 KE= 2.299426303760D+02 Symmetry AG KE= 7.407431805084D+01 Symmetry B1G KE= 3.747960628715D+01 Symmetry B2G KE= 2.235123544084D+00 Symmetry B3G KE= 2.235123544084D+00 Symmetry AU KE= 3.607694271862D-16 Symmetry B1U KE= 1.864566575746D+00 Symmetry B2U KE= 7.177577439061D+01 Symmetry B3U KE= 4.027811798347D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.187995 15.870338 2 (E1U)--O -10.187730 15.875492 3 (E1U)--O -10.187730 15.875492 4 (E2G)--O -10.187177 15.885373 5 (E2G)--O -10.187177 15.885373 6 (B1U)--O -10.186911 15.893489 7 (A1G)--O -0.846732 1.490373 8 (E1U)--O -0.740012 1.605348 9 (E1U)--O -0.740012 1.605348 10 (E2G)--O -0.597358 1.464444 11 (E2G)--O -0.597358 1.464444 12 (A1G)--O -0.517870 0.936644 13 (B1U)--O -0.458156 1.301748 14 (B2U)--O -0.438529 1.446408 15 (E1U)--O -0.416529 1.211810 16 (E1U)--O -0.416529 1.211810 17 (A2U)--O -0.359966 0.932283 18 (E2G)--O -0.339598 1.389986 19 (E2G)--O -0.339598 1.389986 20 (E1G)--O -0.246905 1.117562 21 (E1G)--O -0.246905 1.117562 22 (E2U)--V 0.002646 1.352478 23 (E2U)--V 0.002646 1.352478 24 (A1G)--V 0.091071 0.909056 25 (E1U)--V 0.145078 0.956986 26 (E1U)--V 0.145078 0.956986 27 (B2G)--V 0.161847 1.640328 28 (E2G)--V 0.181796 1.212797 29 (E2G)--V 0.181796 1.212797 30 (B1U)--V 0.190631 1.131969 31 (E2G)--V 0.300664 1.473140 32 (E2G)--V 0.300664 1.473140 33 (E1U)--V 0.318163 1.525559 34 (E1U)--V 0.318163 1.525559 35 (B2U)--V 0.467272 1.459026 36 (A2U)--V 0.526966 1.993707 37 (B1U)--V 0.548190 2.907523 38 (A1G)--V 0.550359 1.681235 39 (A2G)--V 0.561057 1.936186 40 (A1G)--V 0.591857 1.506340 41 (E2G)--V 0.601181 2.488562 42 (E2G)--V 0.601181 2.488562 43 (E1G)--V 0.601542 2.040113 44 (E1G)--V 0.601542 2.040113 45 (E1U)--V 0.624637 1.981853 46 (E1U)--V 0.624637 1.981853 47 (E2U)--V 0.667103 2.202951 48 (E2U)--V 0.667103 2.202951 49 (B2G)--V 0.742471 2.250182 50 (E2G)--V 0.819715 2.601338 51 (E2G)--V 0.819715 2.601338 52 (B1U)--V 0.826149 2.918848 53 (E1U)--V 0.844145 2.381324 54 (E1U)--V 0.844145 2.381324 55 (A1G)--V 0.924465 2.492915 56 (E1U)--V 0.936964 2.434218 57 (E1U)--V 0.936964 2.434218 58 (A2G)--V 0.958349 2.938932 59 (E2G)--V 1.078914 2.075185 60 (E2G)--V 1.078914 2.075185 61 (E1U)--V 1.129570 2.258396 62 (E1U)--V 1.129570 2.258396 63 (B1U)--V 1.201679 2.357820 64 (B1G)--V 1.261725 2.396419 65 (A2U)--V 1.300416 2.363383 66 (E1G)--V 1.406671 2.491258 67 (E1G)--V 1.406671 2.491258 68 (E2U)--V 1.428352 2.555525 69 (E2U)--V 1.428352 2.555525 70 (E2G)--V 1.431444 2.478780 71 (E2G)--V 1.431444 2.478780 72 (A1G)--V 1.749880 2.893739 73 (B2U)--V 1.757794 3.068546 74 (A1G)--V 1.814566 3.087751 75 (B1U)--V 1.881860 2.983368 76 (E1U)--V 1.923330 3.299079 77 (E1U)--V 1.923330 3.299079 78 (E2G)--V 1.969039 3.307537 79 (E2G)--V 1.969039 3.307537 80 (E2U)--V 1.977988 3.022483 81 (E2U)--V 1.977988 3.022483 82 (B2G)--V 2.023822 2.965955 83 (E1U)--V 2.074071 3.347332 84 (E1U)--V 2.074071 3.347332 85 (E1G)--V 2.296400 3.515365 86 (E1G)--V 2.296400 3.515365 87 (E2G)--V 2.356301 3.484208 88 (E2G)--V 2.356301 3.484208 89 (A2U)--V 2.366725 3.251441 90 (B2U)--V 2.410715 3.271783 91 (E1G)--V 2.414700 3.342553 92 (E1G)--V 2.414700 3.342553 93 (E1U)--V 2.443339 3.813401 94 (E1U)--V 2.443339 3.813401 95 (E2G)--V 2.494427 4.090889 96 (E2G)--V 2.494427 4.090889 97 (B1U)--V 2.525525 3.848362 98 (A2G)--V 2.593548 3.752830 99 (E2U)--V 2.599989 3.593933 100 (E2U)--V 2.599989 3.593933 101 (A1U)--V 2.657690 3.925940 102 (B2G)--V 2.771461 3.825861 103 (E2G)--V 2.811062 4.248950 104 (E2G)--V 2.811062 4.248950 105 (E1U)--V 3.048738 4.436825 106 (E1U)--V 3.048738 4.436825 107 (B1U)--V 3.192278 5.012498 108 (A1G)--V 3.234569 4.847733 109 (E1U)--V 3.247462 4.867573 110 (E1U)--V 3.247462 4.867573 111 (A2G)--V 3.394066 4.945628 112 (E2G)--V 3.508528 5.395856 113 (E2G)--V 3.508528 5.395856 114 (B1U)--V 3.952162 5.924276 115 (A1G)--V 4.130388 10.116342 116 (E1U)--V 4.161890 10.149569 117 (E1U)--V 4.161890 10.149569 118 (E2G)--V 4.438971 9.908853 119 (E2G)--V 4.438971 9.908853 120 (B1U)--V 4.830577 10.081623 Total kinetic energy from orbitals= 2.299426303760D+02 Exact polarizability: 71.793 0.000 71.793 0.000 0.000 21.425 Approx polarizability: 119.448 0.000 119.448 0.000 0.000 32.013 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: benzene frequency and MOs Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04029 2 C 1 S Val( 2S) 0.96406 -0.16556 3 C 1 S Ryd( 3S) 0.00055 1.21821 4 C 1 S Ryd( 4S) 0.00003 4.03450 5 C 1 px Val( 2p) 1.06443 -0.02934 6 C 1 px Ryd( 3p) 0.00435 0.69741 7 C 1 py Val( 2p) 1.19923 -0.04856 8 C 1 py Ryd( 3p) 0.00522 1.12584 9 C 1 pz Val( 2p) 0.99846 -0.09667 10 C 1 pz Ryd( 3p) 0.00061 0.62617 11 C 1 dxy Ryd( 3d) 0.00061 2.45685 12 C 1 dxz Ryd( 3d) 0.00051 1.95252 13 C 1 dyz Ryd( 3d) 0.00030 1.90664 14 C 1 dx2y2 Ryd( 3d) 0.00076 2.58432 15 C 1 dz2 Ryd( 3d) 0.00037 2.35754 16 C 2 S Cor( 1S) 1.99910 -10.04029 17 C 2 S Val( 2S) 0.96406 -0.16556 18 C 2 S Ryd( 3S) 0.00055 1.21821 19 C 2 S Ryd( 4S) 0.00003 4.03450 20 C 2 px Val( 2p) 1.16553 -0.04376 21 C 2 px Ryd( 3p) 0.00500 1.01874 22 C 2 py Val( 2p) 1.09813 -0.03414 23 C 2 py Ryd( 3p) 0.00457 0.80452 24 C 2 pz Val( 2p) 0.99846 -0.09667 25 C 2 pz Ryd( 3p) 0.00061 0.62617 26 C 2 dxy Ryd( 3d) 0.00072 2.55245 27 C 2 dxz Ryd( 3d) 0.00035 1.91811 28 C 2 dyz Ryd( 3d) 0.00046 1.94105 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.48872 30 C 2 dz2 Ryd( 3d) 0.00037 2.35754 31 C 3 S Cor( 1S) 1.99910 -10.04029 32 C 3 S Val( 2S) 0.96406 -0.16556 33 C 3 S Ryd( 3S) 0.00055 1.21821 34 C 3 S Ryd( 4S) 0.00003 4.03450 35 C 3 px Val( 2p) 1.16553 -0.04376 36 C 3 px Ryd( 3p) 0.00500 1.01874 37 C 3 py Val( 2p) 1.09813 -0.03414 38 C 3 py Ryd( 3p) 0.00457 0.80452 39 C 3 pz Val( 2p) 0.99846 -0.09667 40 C 3 pz Ryd( 3p) 0.00061 0.62617 41 C 3 dxy Ryd( 3d) 0.00072 2.55245 42 C 3 dxz Ryd( 3d) 0.00035 1.91811 43 C 3 dyz Ryd( 3d) 0.00046 1.94105 44 C 3 dx2y2 Ryd( 3d) 0.00065 2.48872 45 C 3 dz2 Ryd( 3d) 0.00037 2.35754 46 C 4 S Cor( 1S) 1.99910 -10.04029 47 C 4 S Val( 2S) 0.96406 -0.16556 48 C 4 S Ryd( 3S) 0.00055 1.21821 49 C 4 S Ryd( 4S) 0.00003 4.03450 50 C 4 px Val( 2p) 1.06443 -0.02934 51 C 4 px Ryd( 3p) 0.00435 0.69741 52 C 4 py Val( 2p) 1.19923 -0.04856 53 C 4 py Ryd( 3p) 0.00522 1.12584 54 C 4 pz Val( 2p) 0.99846 -0.09667 55 C 4 pz Ryd( 3p) 0.00061 0.62617 56 C 4 dxy Ryd( 3d) 0.00061 2.45685 57 C 4 dxz Ryd( 3d) 0.00051 1.95252 58 C 4 dyz Ryd( 3d) 0.00030 1.90664 59 C 4 dx2y2 Ryd( 3d) 0.00076 2.58432 60 C 4 dz2 Ryd( 3d) 0.00037 2.35754 61 C 5 S Cor( 1S) 1.99910 -10.04029 62 C 5 S Val( 2S) 0.96406 -0.16556 63 C 5 S Ryd( 3S) 0.00055 1.21821 64 C 5 S Ryd( 4S) 0.00003 4.03450 65 C 5 px Val( 2p) 1.16553 -0.04376 66 C 5 px Ryd( 3p) 0.00500 1.01874 67 C 5 py Val( 2p) 1.09813 -0.03414 68 C 5 py Ryd( 3p) 0.00457 0.80452 69 C 5 pz Val( 2p) 0.99846 -0.09667 70 C 5 pz Ryd( 3p) 0.00061 0.62617 71 C 5 dxy Ryd( 3d) 0.00072 2.55245 72 C 5 dxz Ryd( 3d) 0.00035 1.91811 73 C 5 dyz Ryd( 3d) 0.00046 1.94105 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.48872 75 C 5 dz2 Ryd( 3d) 0.00037 2.35754 76 C 6 S Cor( 1S) 1.99910 -10.04029 77 C 6 S Val( 2S) 0.96406 -0.16556 78 C 6 S Ryd( 3S) 0.00055 1.21821 79 C 6 S Ryd( 4S) 0.00003 4.03450 80 C 6 px Val( 2p) 1.16553 -0.04376 81 C 6 px Ryd( 3p) 0.00500 1.01874 82 C 6 py Val( 2p) 1.09813 -0.03414 83 C 6 py Ryd( 3p) 0.00457 0.80452 84 C 6 pz Val( 2p) 0.99846 -0.09667 85 C 6 pz Ryd( 3p) 0.00061 0.62617 86 C 6 dxy Ryd( 3d) 0.00072 2.55245 87 C 6 dxz Ryd( 3d) 0.00035 1.91811 88 C 6 dyz Ryd( 3d) 0.00046 1.94105 89 C 6 dx2y2 Ryd( 3d) 0.00065 2.48872 90 C 6 dz2 Ryd( 3d) 0.00037 2.35754 91 H 7 S Val( 1S) 0.75998 0.09804 92 H 7 S Ryd( 2S) 0.00083 0.57234 93 H 7 px Ryd( 2p) 0.00006 2.54042 94 H 7 py Ryd( 2p) 0.00042 3.02908 95 H 7 pz Ryd( 2p) 0.00012 2.23636 96 H 8 S Val( 1S) 0.75998 0.09804 97 H 8 S Ryd( 2S) 0.00083 0.57234 98 H 8 px Ryd( 2p) 0.00033 2.90692 99 H 8 py Ryd( 2p) 0.00015 2.66259 100 H 8 pz Ryd( 2p) 0.00012 2.23636 101 H 9 S Val( 1S) 0.75998 0.09804 102 H 9 S Ryd( 2S) 0.00083 0.57234 103 H 9 px Ryd( 2p) 0.00033 2.90692 104 H 9 py Ryd( 2p) 0.00015 2.66259 105 H 9 pz Ryd( 2p) 0.00012 2.23636 106 H 10 S Val( 1S) 0.75998 0.09804 107 H 10 S Ryd( 2S) 0.00083 0.57234 108 H 10 px Ryd( 2p) 0.00006 2.54042 109 H 10 py Ryd( 2p) 0.00042 3.02908 110 H 10 pz Ryd( 2p) 0.00012 2.23636 111 H 11 S Val( 1S) 0.75998 0.09804 112 H 11 S Ryd( 2S) 0.00083 0.57234 113 H 11 px Ryd( 2p) 0.00033 2.90692 114 H 11 py Ryd( 2p) 0.00015 2.66259 115 H 11 pz Ryd( 2p) 0.00012 2.23636 116 H 12 S Val( 1S) 0.75998 0.09804 117 H 12 S Ryd( 2S) 0.00083 0.57234 118 H 12 px Ryd( 2p) 0.00033 2.90692 119 H 12 py Ryd( 2p) 0.00015 2.66259 120 H 12 pz Ryd( 2p) 0.00012 2.23636 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23859 1.99910 4.22617 0.01331 6.23859 C 2 -0.23859 1.99910 4.22617 0.01331 6.23859 C 3 -0.23859 1.99910 4.22617 0.01331 6.23859 C 4 -0.23859 1.99910 4.22617 0.01331 6.23859 C 5 -0.23859 1.99910 4.22617 0.01331 6.23859 C 6 -0.23859 1.99910 4.22617 0.01331 6.23859 H 7 0.23859 0.00000 0.75998 0.00144 0.76141 H 8 0.23859 0.00000 0.75998 0.00144 0.76141 H 9 0.23859 0.00000 0.75998 0.00144 0.76141 H 10 0.23859 0.00000 0.75998 0.00144 0.76141 H 11 0.23859 0.00000 0.75998 0.00144 0.76141 H 12 0.23859 0.00000 0.75998 0.00144 0.76141 ======================================================================= * Total * 0.00000 11.99462 29.91690 0.08848 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91690 ( 99.7230% of 30) Natural Minimal Basis 41.91152 ( 99.7893% of 42) Natural Rydberg Basis 0.08848 ( 0.2107% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.77573 3.22427 6 12 0 3 3 3 0.44 2(2) 1.90 38.77573 3.22427 6 12 0 3 3 3 0.44 3(1) 1.80 38.77573 3.22427 6 12 0 3 3 3 0.44 4(2) 1.80 38.77573 3.22427 6 12 0 3 3 3 0.44 5(1) 1.70 38.77573 3.22427 6 12 0 3 3 3 0.44 6(2) 1.70 38.77573 3.22427 6 12 0 3 3 3 0.44 7(1) 1.60 40.77426 1.22574 6 15 0 0 0 3 0.44 8(2) 1.60 40.77426 1.22574 6 15 0 0 0 3 0.44 9(1) 1.50 40.77426 1.22574 6 15 0 0 0 3 0.44 10(2) 1.50 40.77426 1.22574 6 15 0 0 0 3 0.44 11(1) 1.60 40.77426 1.22574 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99464 ( 99.955% of 12) Valence Lewis 28.77962 ( 95.932% of 30) ================== ============================ Total Lewis 40.77426 ( 97.082% of 42) ----------------------------------------------------- Valence non-Lewis 1.16580 ( 2.776% of 42) Rydberg non-Lewis 0.05994 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22574 ( 2.918% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98098) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 -0.3840 0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 0.4197 0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 2. (1.66514) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 -0.0170 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 -0.0002 0.0000 0.0000 3. (1.98098) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 -0.3840 0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 0.4197 0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 4. (1.98306) BD ( 1) C 1 - H 7 ( 62.04%) 0.7877* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.0000 0.0000 0.8389 -0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0000 -0.0228 0.0000 5. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0164 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0165 0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 -0.8037 -0.0164 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 0.0109 6. (1.98306) BD ( 1) C 2 - H 8 ( 62.04%) 0.7877* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.7265 -0.0127 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0197 -0.0114 0.0000 7. (1.98098) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 8. (1.66514) BD ( 2) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 0.0002 0.0000 0.0000 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 0.0170 0.0000 0.0000 9. (1.98306) BD ( 1) C 3 - H 9 ( 62.04%) 0.7877* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.7265 -0.0127 -0.4194 0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0083 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0197 0.0114 0.0000 10. (1.98098) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 11. (1.98306) BD ( 1) C 4 - H 10 ( 62.04%) 0.7877* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.0000 0.0000 0.8389 -0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0000 -0.0228 0.0000 12. (1.98098) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 0.8037 0.0164 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0165 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 -0.8037 -0.0164 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0165 -0.0109 13. (1.66514) BD ( 2) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 0.0168 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 -0.0168 0.0000 0.0000 14. (1.98306) BD ( 1) C 5 - H 11 ( 62.04%) 0.7877* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.7265 -0.0127 0.4194 -0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0197 -0.0114 0.0000 15. (1.98306) BD ( 1) C 6 - H 12 ( 62.04%) 0.7877* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.7265 -0.0127 -0.4194 0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0083 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0197 0.0114 0.0000 16. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00483) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0000 0.0000 0.0302 0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2635 0.0305 23. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0395 0.9912 0.0000 0.0000 0.0000 0.0000 0.1261 0.0000 0.0000 0.0000 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.59%)d61.82( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1259 0.0000 0.9910 -0.0445 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.1334 -0.3317 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1065 0.0000 0.0000 -0.0200 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1790 0.0361 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.15( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 29. (0.00001) RY*( 8) C 1 s( 15.15%)p 0.43( 6.50%)d 5.17( 78.36%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 31. (0.00001) RY*(10) C 1 s( 32.73%)p 0.02( 0.65%)d 2.03( 66.61%) 32. (0.00483) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0261 0.8327 0.0151 0.4807 0.0000 0.0000 -0.2282 0.0000 0.0000 -0.1317 0.0305 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0197 -0.4956 -0.0342 0.8584 0.0000 0.0000 0.0630 0.0000 0.0000 -0.1092 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.59%)d61.82( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1259 0.0000 -0.5340 0.8360 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2205 -0.2814 0.0000 0.0000 36. (0.00023) RY*( 5) C 2 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1065 -0.0174 -0.0147 -0.0100 -0.0085 0.0000 0.0000 0.1550 0.0000 0.0000 0.0895 0.0361 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.15( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 39. (0.00001) RY*( 8) C 2 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 41. (0.00001) RY*(10) C 2 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.88%) 42. (0.00483) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0261 0.8327 -0.0151 -0.4807 0.0000 0.0000 0.2282 0.0000 0.0000 -0.1317 0.0305 43. (0.00273) RY*( 2) C 3 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0197 0.4956 -0.0342 0.8584 0.0000 0.0000 0.0630 0.0000 0.0000 0.1092 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.59%)d61.82( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1259 0.0000 0.5340 0.8360 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2205 0.2814 0.0000 0.0000 46. (0.00023) RY*( 5) C 3 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1065 -0.0174 -0.0147 0.0100 0.0085 0.0000 0.0000 -0.1550 0.0000 0.0000 0.0895 0.0361 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.15( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 49. (0.00001) RY*( 8) C 3 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 51. (0.00001) RY*(10) C 3 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.88%) 52. (0.00483) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0000 0.0000 -0.0302 -0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2635 0.0305 53. (0.00273) RY*( 2) C 4 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0395 0.9912 0.0000 0.0000 0.0000 0.0000 -0.1261 0.0000 0.0000 0.0000 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.59%)d61.82( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1259 0.0000 0.9910 0.0445 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.1334 0.3317 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1065 0.0000 0.0000 0.0200 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1790 0.0361 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.15( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 59. (0.00001) RY*( 8) C 4 s( 15.15%)p 0.43( 6.50%)d 5.17( 78.36%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 61. (0.00001) RY*(10) C 4 s( 32.73%)p 0.02( 0.65%)d 2.03( 66.61%) 62. (0.00483) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0261 -0.8327 -0.0151 -0.4807 0.0000 0.0000 -0.2282 0.0000 0.0000 -0.1317 0.0305 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0197 -0.4956 -0.0342 0.8584 0.0000 0.0000 -0.0630 0.0000 0.0000 0.1092 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.59%)d61.82( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1259 0.0000 -0.4570 0.8805 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3540 0.0503 0.0000 0.0000 66. (0.00023) RY*( 5) C 5 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1065 0.0174 0.0147 0.0100 0.0085 0.0000 0.0000 0.1550 0.0000 0.0000 0.0895 0.0361 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.15( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 69. (0.00001) RY*( 8) C 5 s( 6.78%)p 1.05( 7.12%)d12.70( 86.10%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 71. (0.00001) RY*(10) C 5 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 72. (0.00483) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0261 -0.8327 0.0151 0.4807 0.0000 0.0000 0.2282 0.0000 0.0000 -0.1317 0.0305 73. (0.00273) RY*( 2) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0197 0.4956 -0.0342 0.8584 0.0000 0.0000 -0.0630 0.0000 0.0000 -0.1092 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.59%)d61.82( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1259 0.0000 0.4570 0.8805 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3540 -0.0503 0.0000 0.0000 76. (0.00023) RY*( 5) C 6 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1065 0.0174 0.0147 -0.0100 -0.0085 0.0000 0.0000 -0.1550 0.0000 0.0000 0.0895 0.0361 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.15( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 79. (0.00001) RY*( 8) C 6 s( 6.78%)p 1.05( 7.12%)d12.70( 86.10%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 81. (0.00001) RY*(10) C 6 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0000 -0.0079 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 84. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 86. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0069 -0.0040 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 88. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 89. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 90. (0.00083) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0069 0.0040 0.0000 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 92. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 93. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 94. (0.00083) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0000 0.0079 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 96. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 98. (0.00083) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0069 0.0040 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 100. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 102. (0.00083) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0069 -0.0040 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01575) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 -0.3840 0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 0.4197 0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 107. (0.33259) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 -0.0170 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 -0.0002 0.0000 0.0000 108. (0.01575) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0069 0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0096 0.0109 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.0000 0.0000 -0.8389 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0105 ( 62.04%) -0.7877* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0000 0.0228 0.0000 110. (0.01575) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0164 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0165 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 -0.8037 -0.0164 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 0.0109 111. (0.01225) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.7265 0.0127 -0.4194 0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7877* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 0.0114 0.0000 112. (0.01575) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 ( 50.00%) -0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 113. (0.33259) BD*( 2) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 0.0002 0.0000 0.0000 ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 0.0170 0.0000 0.0000 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.7265 0.0127 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7877* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 -0.0114 0.0000 115. (0.01575) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 116. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.0000 0.0000 -0.8389 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0105 ( 62.04%) -0.7877* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0000 0.0228 0.0000 117. (0.01575) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 0.8037 0.0164 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0165 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 -0.8037 -0.0164 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0165 -0.0109 118. (0.33259) BD*( 2) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 0.0168 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 -0.0168 0.0000 0.0000 119. (0.01225) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.7265 0.0127 -0.4194 0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7877* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0197 0.0114 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.7265 0.0127 0.4194 -0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7877* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0197 -0.0114 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 330.0 90.0 333.7 3.7 90.0 146.3 3.7 2. BD ( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 210.0 90.0 206.3 3.7 90.0 33.7 3.7 5. BD ( 1) C 2 - C 3 90.0 270.0 90.0 273.7 3.7 90.0 86.3 3.7 7. BD ( 1) C 3 - C 4 90.0 210.0 90.0 213.7 3.7 90.0 26.3 3.7 8. BD ( 2) C 3 - C 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 150.0 90.0 153.7 3.7 90.0 326.3 3.7 12. BD ( 1) C 5 - C 6 90.0 90.0 90.0 93.7 3.7 90.0 266.3 3.7 13. BD ( 2) C 5 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 107. BD*( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) C 3 - C 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 118. BD*( 2) C 5 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.72 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.72 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 6 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - H 8 1.13 1.17 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 2. BD ( 2) C 1 - C 2 / 45. RY*( 4) C 3 1.48 1.00 0.038 2. BD ( 2) C 1 - C 2 / 75. RY*( 4) C 6 1.48 1.00 0.038 2. BD ( 2) C 1 - C 2 /113. BD*( 2) C 3 - C 4 20.43 0.28 0.068 2. BD ( 2) C 1 - C 2 /118. BD*( 2) C 5 - C 6 20.43 0.28 0.068 3. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 3. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.41 1.40 0.040 3. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 3. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.41 1.40 0.040 3. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.49 1.27 0.050 3. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 3. BD ( 1) C 1 - C 6 /111. BD*( 1) C 2 - H 8 2.31 1.17 0.046 3. BD ( 1) C 1 - C 6 /117. BD*( 1) C 5 - C 6 2.49 1.27 0.050 3. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 3. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /108. BD*( 1) C 1 - C 6 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 4. BD ( 1) C 1 - H 7 /117. BD*( 1) C 5 - C 6 3.56 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 2 - H 8 1.13 1.17 0.032 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 3 - C 4 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 4 - H 10 2.31 1.17 0.046 6. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 6. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 6. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 6. BD ( 1) C 2 - H 8 /108. BD*( 1) C 1 - C 6 3.56 1.10 0.056 6. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 6. BD ( 1) C 2 - H 8 /112. BD*( 1) C 3 - C 4 3.56 1.10 0.056 7. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.72 1.96 0.034 7. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 7. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.72 1.96 0.034 7. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 7. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.49 1.27 0.050 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - H 8 2.31 1.17 0.046 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.49 1.27 0.050 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - H 10 1.13 1.17 0.032 7. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 8. BD ( 2) C 3 - C 4 / 35. RY*( 4) C 2 1.48 1.00 0.038 8. BD ( 2) C 3 - C 4 / 65. RY*( 4) C 5 1.48 1.00 0.038 8. BD ( 2) C 3 - C 4 /107. BD*( 2) C 1 - C 2 20.43 0.28 0.068 8. BD ( 2) C 3 - C 4 /118. BD*( 2) C 5 - C 6 20.43 0.28 0.068 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /112. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 /112. BD*( 1) C 3 - C 4 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 10. BD ( 1) C 4 - C 5 /116. BD*( 1) C 4 - H 10 1.13 1.17 0.032 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 5 - C 6 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.032 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 11. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 11. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 11. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 11. BD ( 1) C 4 - H 10 /112. BD*( 1) C 3 - C 4 0.78 1.10 0.026 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 11. BD ( 1) C 4 - H 10 /117. BD*( 1) C 5 - C 6 3.56 1.10 0.056 12. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 1.96 0.034 12. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 12. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.72 1.96 0.034 12. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 12. BD ( 1) C 5 - C 6 /108. BD*( 1) C 1 - C 6 2.49 1.27 0.050 12. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 12. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.49 1.27 0.050 12. BD ( 1) C 5 - C 6 /116. BD*( 1) C 4 - H 10 2.31 1.17 0.046 12. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.032 12. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 13. BD ( 2) C 5 - C 6 / 25. RY*( 4) C 1 1.48 1.00 0.038 13. BD ( 2) C 5 - C 6 / 55. RY*( 4) C 4 1.48 1.00 0.038 13. BD ( 2) C 5 - C 6 /107. BD*( 2) C 1 - C 2 20.43 0.28 0.068 13. BD ( 2) C 5 - C 6 /113. BD*( 2) C 3 - C 4 20.43 0.28 0.068 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /108. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /112. BD*( 1) C 3 - C 4 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /117. BD*( 1) C 5 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /108. BD*( 1) C 1 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /117. BD*( 1) C 5 - C 6 0.78 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /111. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /117. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /108. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /112. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /111. BD*( 1) C 2 - H 8 0.66 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /116. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /117. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /108. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /112. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /116. BD*( 1) C 4 - H 10 0.66 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 107. BD*( 2) C 1 - C 2 / 25. RY*( 4) C 1 1.70 0.72 0.077 107. BD*( 2) C 1 - C 2 / 35. RY*( 4) C 2 1.70 0.72 0.077 113. BD*( 2) C 3 - C 4 / 45. RY*( 4) C 3 1.70 0.72 0.077 113. BD*( 2) C 3 - C 4 / 55. RY*( 4) C 4 1.70 0.72 0.077 118. BD*( 2) C 5 - C 6 / 65. RY*( 4) C 5 1.70 0.72 0.077 118. BD*( 2) C 5 - C 6 / 75. RY*( 4) C 6 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98098 -0.68192 108(g),110(g),114(v),120(v) 43(v),73(v),109(g),111(g) 42(v),72(v) 2. BD ( 2) C 1 - C 2 1.66514 -0.23792 113(v),118(v),45(v),75(v) 3. BD ( 1) C 1 - C 6 1.98098 -0.68192 106(g),117(g),111(v),119(v) 33(v),63(v),109(g),120(g) 32(v),62(v) 4. BD ( 1) C 1 - H 7 1.98306 -0.51226 110(v),117(v),32(v),72(v) 106(g),108(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68192 106(g),112(g),109(v),116(v) 23(v),53(v),111(g),114(g) 22(v),52(v) 6. BD ( 1) C 2 - H 8 1.98306 -0.51226 108(v),112(v),22(v),42(v) 106(g),110(g) 7. BD ( 1) C 3 - C 4 1.98098 -0.68192 110(g),115(g),111(v),119(v) 33(v),63(v),114(g),116(g) 32(v),62(v) 8. BD ( 2) C 3 - C 4 1.66514 -0.23792 107(v),118(v),35(v),65(v) 9. BD ( 1) C 3 - H 9 1.98306 -0.51226 106(v),115(v),32(v),52(v) 110(g),112(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68192 112(g),117(g),114(v),120(v) 43(v),73(v),116(g),119(g) 42(v),72(v) 11. BD ( 1) C 4 - H 10 1.98306 -0.51226 110(v),117(v),42(v),62(v) 112(g),115(g) 12. BD ( 1) C 5 - C 6 1.98098 -0.68192 108(g),115(g),109(v),116(v) 23(v),53(v),119(g),120(g) 22(v),52(v) 13. BD ( 2) C 5 - C 6 1.66514 -0.23792 107(v),113(v),25(v),55(v) 14. BD ( 1) C 5 - H 11 1.98306 -0.51226 108(v),112(v),52(v),72(v) 115(g),117(g) 15. BD ( 1) C 6 - H 12 1.98306 -0.51226 106(v),115(v),22(v),62(v) 108(g),117(g) 16. CR ( 1) C 1 1.99911 -10.04067 33(v),73(v),110(v),117(v) 111(v),120(v) 17. CR ( 1) C 2 1.99911 -10.04067 23(v),43(v),108(v),112(v) 109(v),114(v) 18. CR ( 1) C 3 1.99911 -10.04067 33(v),53(v),106(v),115(v) 111(v),116(v) 19. CR ( 1) C 4 1.99911 -10.04067 43(v),63(v),110(v),117(v) 114(v),119(v) 20. CR ( 1) C 5 1.99911 -10.04067 53(v),73(v),108(v),112(v) 116(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04067 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00483 1.27844 23. RY*( 2) C 1 0.00273 0.71500 24. RY*( 3) C 1 0.00061 1.93063 25. RY*( 4) C 1 0.00040 0.76546 26. RY*( 5) C 1 0.00023 1.11026 27. RY*( 6) C 1 0.00010 2.42531 28. RY*( 7) C 1 0.00005 3.50315 29. RY*( 8) C 1 0.00001 2.57103 30. RY*( 9) C 1 0.00000 1.79010 31. RY*( 10) C 1 0.00001 2.85254 32. RY*( 1) C 2 0.00483 1.27844 33. RY*( 2) C 2 0.00273 0.71500 34. RY*( 3) C 2 0.00061 1.93063 35. RY*( 4) C 2 0.00040 0.76546 36. RY*( 5) C 2 0.00023 1.11026 37. RY*( 6) C 2 0.00010 2.42531 38. RY*( 7) C 2 0.00005 3.50315 39. RY*( 8) C 2 0.00001 2.43679 40. RY*( 9) C 2 0.00000 1.79010 41. RY*( 10) C 2 0.00001 2.98677 42. RY*( 1) C 3 0.00483 1.27844 43. RY*( 2) C 3 0.00273 0.71500 44. RY*( 3) C 3 0.00061 1.93063 45. RY*( 4) C 3 0.00040 0.76546 46. RY*( 5) C 3 0.00023 1.11026 47. RY*( 6) C 3 0.00010 2.42531 48. RY*( 7) C 3 0.00005 3.50315 49. RY*( 8) C 3 0.00001 2.43679 50. RY*( 9) C 3 0.00000 1.79010 51. RY*( 10) C 3 0.00001 2.98677 52. RY*( 1) C 4 0.00483 1.27844 53. RY*( 2) C 4 0.00273 0.71500 54. RY*( 3) C 4 0.00061 1.93063 55. RY*( 4) C 4 0.00040 0.76546 56. RY*( 5) C 4 0.00023 1.11026 57. RY*( 6) C 4 0.00010 2.42531 58. RY*( 7) C 4 0.00005 3.50315 59. RY*( 8) C 4 0.00001 2.57103 60. RY*( 9) C 4 0.00000 1.79010 61. RY*( 10) C 4 0.00001 2.85254 62. RY*( 1) C 5 0.00483 1.27844 63. RY*( 2) C 5 0.00273 0.71500 64. RY*( 3) C 5 0.00061 1.93063 65. RY*( 4) C 5 0.00040 0.76546 66. RY*( 5) C 5 0.00023 1.11026 67. RY*( 6) C 5 0.00010 2.42531 68. RY*( 7) C 5 0.00005 3.50315 69. RY*( 8) C 5 0.00001 2.43662 70. RY*( 9) C 5 0.00000 1.79010 71. RY*( 10) C 5 0.00001 2.98694 72. RY*( 1) C 6 0.00483 1.27844 73. RY*( 2) C 6 0.00273 0.71500 74. RY*( 3) C 6 0.00061 1.93063 75. RY*( 4) C 6 0.00040 0.76546 76. RY*( 5) C 6 0.00023 1.11026 77. RY*( 6) C 6 0.00010 2.42531 78. RY*( 7) C 6 0.00005 3.50315 79. RY*( 8) C 6 0.00001 2.43662 80. RY*( 9) C 6 0.00000 1.79010 81. RY*( 10) C 6 0.00001 2.98694 82. RY*( 1) H 7 0.00083 0.57383 83. RY*( 2) H 7 0.00012 2.23636 84. RY*( 3) H 7 0.00006 2.54042 85. RY*( 4) H 7 0.00001 3.02159 86. RY*( 1) H 8 0.00083 0.57383 87. RY*( 2) H 8 0.00012 2.23636 88. RY*( 3) H 8 0.00006 2.54042 89. RY*( 4) H 8 0.00001 3.02159 90. RY*( 1) H 9 0.00083 0.57383 91. RY*( 2) H 9 0.00012 2.23636 92. RY*( 3) H 9 0.00006 2.54042 93. RY*( 4) H 9 0.00001 3.02159 94. RY*( 1) H 10 0.00083 0.57383 95. RY*( 2) H 10 0.00012 2.23636 96. RY*( 3) H 10 0.00006 2.54042 97. RY*( 4) H 10 0.00001 3.02159 98. RY*( 1) H 11 0.00083 0.57383 99. RY*( 2) H 11 0.00012 2.23636 100. RY*( 3) H 11 0.00006 2.54042 101. RY*( 4) H 11 0.00001 3.02159 102. RY*( 1) H 12 0.00083 0.57383 103. RY*( 2) H 12 0.00012 2.23636 104. RY*( 3) H 12 0.00006 2.54042 105. RY*( 4) H 12 0.00001 3.02159 106. BD*( 1) C 1 - C 2 0.01575 0.58803 107. BD*( 2) C 1 - C 2 0.33259 0.04287 113(v),118(v),25(g),35(g) 108. BD*( 1) C 1 - C 6 0.01575 0.58803 109. BD*( 1) C 1 - H 7 0.01225 0.48607 110. BD*( 1) C 2 - C 3 0.01575 0.58803 111. BD*( 1) C 2 - H 8 0.01225 0.48607 112. BD*( 1) C 3 - C 4 0.01575 0.58803 113. BD*( 2) C 3 - C 4 0.33259 0.04287 107(v),118(v),45(g),55(g) 114. BD*( 1) C 3 - H 9 0.01225 0.48607 115. BD*( 1) C 4 - C 5 0.01575 0.58803 116. BD*( 1) C 4 - H 10 0.01225 0.48607 117. BD*( 1) C 5 - C 6 0.01575 0.58803 118. BD*( 2) C 5 - C 6 0.33259 0.04287 107(v),113(v),65(g),75(g) 119. BD*( 1) C 5 - H 11 0.01225 0.48607 120. BD*( 1) C 6 - H 12 0.01225 0.48607 ------------------------------- Total Lewis 40.77426 ( 97.0816%) Valence non-Lewis 1.16580 ( 2.7757%) Rydberg non-Lewis 0.05994 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0088 -0.0043 -0.0042 12.5838 12.5838 16.4940 Low frequencies --- 414.3526 414.3526 621.2606 Diagonal vibrational polarizability: 0.2794155 0.2794383 4.1467605 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E2U E2U E2G Frequencies -- 414.3526 414.3526 621.2606 Red. masses -- 2.9407 2.9407 6.0766 Frc consts -- 0.2975 0.2975 1.3818 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.24 0.14 -0.13 0.00 2 6 0.00 0.00 0.23 0.00 0.00 -0.07 0.30 0.20 0.00 3 6 0.00 0.00 -0.18 0.00 0.00 -0.17 -0.14 0.22 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.24 -0.14 0.13 0.00 5 6 0.00 0.00 0.23 0.00 0.00 -0.07 -0.30 -0.20 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 -0.17 0.14 -0.22 0.00 7 1 0.00 0.00 -0.12 0.00 0.00 0.51 -0.21 -0.13 0.00 8 1 0.00 0.00 0.50 0.00 0.00 -0.15 0.33 0.15 0.00 9 1 0.00 0.00 -0.38 0.00 0.00 -0.36 -0.28 -0.04 0.00 10 1 0.00 0.00 -0.12 0.00 0.00 0.51 0.21 0.13 0.00 11 1 0.00 0.00 0.50 0.00 0.00 -0.15 -0.33 -0.15 0.00 12 1 0.00 0.00 -0.38 0.00 0.00 -0.36 0.28 0.04 0.00 4 5 6 E2G A2U B2G Frequencies -- 621.2606 694.0607 718.1706 Red. masses -- 6.0766 1.0848 3.8699 Frc consts -- 1.3818 0.3079 1.1760 IR Inten -- 0.0000 74.2285 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.34 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 -0.13 0.10 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.29 0.05 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.05 -0.34 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 0.13 -0.10 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.29 -0.05 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.08 0.34 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.06 -0.22 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.17 0.26 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.08 -0.34 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.06 0.22 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.17 -0.26 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 E1G E1G E2U Frequencies -- 864.8829 864.8829 974.2715 Red. masses -- 1.2476 1.2476 1.3596 Frc consts -- 0.5498 0.5498 0.7604 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.01 2 6 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.09 3 6 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.09 4 6 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.01 5 6 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.09 6 6 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.09 7 1 0.00 0.00 -0.04 0.00 0.00 0.57 0.00 0.00 -0.03 8 1 0.00 0.00 -0.51 0.00 0.00 0.25 0.00 0.00 0.51 9 1 0.00 0.00 -0.48 0.00 0.00 -0.32 0.00 0.00 -0.47 10 1 0.00 0.00 0.04 0.00 0.00 -0.57 0.00 0.00 -0.03 11 1 0.00 0.00 0.51 0.00 0.00 -0.25 0.00 0.00 0.51 12 1 0.00 0.00 0.48 0.00 0.00 0.32 0.00 0.00 -0.47 10 11 12 E2U B2G B1U Frequencies -- 974.2715 1012.9133 1017.9138 Red. masses -- 1.3596 1.2237 6.5560 Frc consts -- 0.7604 0.7397 4.0023 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.29 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.06 -0.25 -0.15 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.06 0.25 -0.15 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.29 0.00 5 6 0.00 0.00 0.05 0.00 0.00 -0.06 -0.25 -0.15 0.00 6 6 0.00 0.00 0.06 0.00 0.00 0.06 0.25 -0.15 0.00 7 1 0.00 0.00 0.57 0.00 0.00 0.40 0.00 0.29 0.00 8 1 0.00 0.00 -0.25 0.00 0.00 -0.40 -0.25 -0.14 0.00 9 1 0.00 0.00 -0.31 0.00 0.00 0.40 0.25 -0.14 0.00 10 1 0.00 0.00 0.57 0.00 0.00 -0.40 0.00 0.29 0.00 11 1 0.00 0.00 -0.25 0.00 0.00 0.40 -0.25 -0.14 0.00 12 1 0.00 0.00 -0.31 0.00 0.00 -0.40 0.25 -0.14 0.00 13 14 15 A1G E1U E1U Frequencies -- 1019.6576 1066.8543 1066.8543 Red. masses -- 6.0148 1.6871 1.6871 Frc consts -- 3.6845 1.1313 1.1313 IR Inten -- 0.0000 3.3702 3.3716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 -0.08 0.01 0.00 0.01 0.12 0.00 2 6 0.24 0.14 0.00 0.08 0.08 0.00 0.08 -0.04 0.00 3 6 0.24 -0.14 0.00 0.06 -0.09 0.00 -0.09 -0.02 0.00 4 6 0.00 -0.28 0.00 -0.08 0.01 0.00 0.01 0.12 0.00 5 6 -0.24 -0.14 0.00 0.08 0.08 0.00 0.08 -0.04 0.00 6 6 -0.24 0.14 0.00 0.06 -0.09 0.00 -0.09 -0.02 0.00 7 1 0.00 0.30 0.00 -0.54 0.02 0.00 0.07 0.13 0.00 8 1 0.26 0.15 0.00 0.00 0.24 0.00 0.29 -0.41 0.00 9 1 0.26 -0.15 0.00 -0.08 -0.34 0.00 -0.28 -0.34 0.00 10 1 0.00 -0.30 0.00 -0.54 0.02 0.00 0.07 0.13 0.00 11 1 -0.26 -0.15 0.00 0.00 0.24 0.00 0.29 -0.41 0.00 12 1 -0.26 0.15 0.00 -0.08 -0.34 0.00 -0.28 -0.34 0.00 16 17 18 B2U E2G E2G Frequencies -- 1179.9346 1202.8058 1202.8058 Red. masses -- 1.0811 1.1345 1.1345 Frc consts -- 0.8868 0.9671 0.9671 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 2 6 -0.02 0.03 0.00 -0.01 0.02 0.00 -0.03 0.05 0.00 3 6 -0.02 -0.03 0.00 0.02 0.03 0.00 -0.03 -0.04 0.00 4 6 0.03 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 5 6 -0.02 0.03 0.00 0.01 -0.02 0.00 0.03 -0.05 0.00 6 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.03 0.04 0.00 7 1 0.41 0.00 0.00 0.57 0.00 0.00 0.07 0.00 0.00 8 1 -0.20 0.35 0.00 -0.11 0.19 0.00 -0.27 0.46 0.00 9 1 -0.20 -0.35 0.00 0.17 0.30 0.00 -0.23 -0.40 0.00 10 1 0.41 0.00 0.00 -0.57 0.00 0.00 -0.07 0.00 0.00 11 1 -0.20 0.35 0.00 0.11 -0.19 0.00 0.27 -0.46 0.00 12 1 -0.20 -0.35 0.00 -0.17 -0.30 0.00 0.23 0.40 0.00 19 20 21 B2U A2G E1U Frequencies -- 1355.8437 1381.1154 1524.8525 Red. masses -- 6.6425 1.2476 2.0340 Frc consts -- 7.1945 1.4021 2.7864 IR Inten -- 0.0000 0.0000 6.6436 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.00 0.00 -0.06 0.00 0.00 0.02 -0.09 0.00 2 6 -0.15 0.25 0.00 -0.03 0.05 0.00 -0.11 0.07 0.00 3 6 -0.15 -0.25 0.00 0.03 0.05 0.00 0.10 0.10 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 0.02 -0.09 0.00 5 6 -0.15 0.25 0.00 0.03 -0.05 0.00 -0.11 0.07 0.00 6 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 0.10 0.10 0.00 7 1 -0.29 0.00 0.00 0.40 0.00 0.00 -0.07 -0.11 0.00 8 1 0.14 -0.25 0.00 0.20 -0.35 0.00 0.15 -0.41 0.00 9 1 0.14 0.25 0.00 -0.20 -0.35 0.00 -0.21 -0.45 0.00 10 1 -0.29 0.00 0.00 -0.40 0.00 0.00 -0.07 -0.11 0.00 11 1 0.14 -0.25 0.00 -0.20 0.35 0.00 0.15 -0.41 0.00 12 1 0.14 0.25 0.00 0.20 0.35 0.00 -0.21 -0.45 0.00 22 23 24 E1U E2G E2G Frequencies -- 1524.8525 1653.0327 1653.0327 Red. masses -- 2.0340 5.3855 5.3855 Frc consts -- 2.7864 8.6705 8.6705 IR Inten -- 6.6433 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 0.00 0.07 0.15 0.00 0.33 -0.03 0.00 2 6 -0.02 -0.12 0.00 0.04 -0.26 0.00 -0.21 0.14 0.00 3 6 -0.05 0.09 0.00 0.12 0.30 0.00 0.18 0.02 0.00 4 6 0.15 0.01 0.00 -0.07 -0.15 0.00 -0.33 0.03 0.00 5 6 -0.02 -0.12 0.00 -0.04 0.26 0.00 0.21 -0.14 0.00 6 6 -0.05 0.09 0.00 -0.12 -0.30 0.00 -0.18 -0.02 0.00 7 1 -0.53 0.01 0.00 -0.08 0.16 0.00 -0.41 -0.03 0.00 8 1 -0.24 0.24 0.00 -0.25 0.21 0.00 0.03 -0.30 0.00 9 1 -0.20 -0.13 0.00 -0.24 -0.32 0.00 0.07 -0.19 0.00 10 1 -0.53 0.01 0.00 0.08 -0.16 0.00 0.41 0.03 0.00 11 1 -0.24 0.24 0.00 0.25 -0.21 0.00 -0.03 0.30 0.00 12 1 -0.20 -0.13 0.00 0.24 0.32 0.00 -0.07 0.19 0.00 25 26 27 B1U E2G E2G Frequencies -- 3172.4251 3181.9967 3181.9967 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4241 6.4880 6.4880 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 2 6 0.03 0.02 0.00 0.02 0.01 0.00 -0.04 -0.02 0.00 3 6 -0.03 0.02 0.00 0.02 -0.02 0.00 0.03 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 5 6 0.03 0.02 0.00 -0.02 -0.01 0.00 0.04 0.02 0.00 6 6 -0.03 0.02 0.00 -0.02 0.02 0.00 -0.03 0.02 0.00 7 1 0.00 0.41 0.00 0.00 0.57 0.00 0.00 -0.06 0.00 8 1 -0.35 -0.20 0.00 -0.20 -0.12 0.00 0.46 0.26 0.00 9 1 0.35 -0.20 0.00 -0.29 0.17 0.00 -0.40 0.23 0.00 10 1 0.00 0.41 0.00 0.00 -0.57 0.00 0.00 0.06 0.00 11 1 -0.35 -0.20 0.00 0.20 0.12 0.00 -0.46 -0.26 0.00 12 1 0.35 -0.20 0.00 0.29 -0.17 0.00 0.40 -0.23 0.00 28 29 30 E1U E1U A1G Frequencies -- 3197.6777 3197.6777 3208.2724 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5986 6.5986 6.6693 IR Inten -- 46.6692 46.6745 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 2 6 0.02 0.01 0.00 0.04 0.02 0.00 -0.03 -0.02 0.00 3 6 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.02 0.00 4 6 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.04 0.00 5 6 0.02 0.01 0.00 0.04 0.02 0.00 0.03 0.02 0.00 6 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.02 0.00 7 1 0.00 -0.57 0.00 0.00 -0.06 0.00 0.00 0.41 0.00 8 1 -0.20 -0.11 0.00 -0.45 -0.26 0.00 0.35 0.20 0.00 9 1 0.30 -0.17 0.00 -0.40 0.23 0.00 0.35 -0.20 0.00 10 1 0.00 -0.57 0.00 0.00 -0.06 0.00 0.00 -0.41 0.00 11 1 -0.20 -0.11 0.00 -0.45 -0.26 0.00 -0.35 -0.20 0.00 12 1 0.30 -0.17 0.00 -0.40 0.23 0.00 -0.35 0.20 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.18966 317.18966 634.37933 X 0.95867 0.28453 0.00000 Y -0.28453 0.95867 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27307 0.27307 0.13653 Rotational constants (GHZ): 5.68979 5.68979 2.84489 Zero-point vibrational energy 264161.1 (Joules/Mol) 63.13601 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.16 596.16 893.85 893.85 998.60 (Kelvin) 1033.29 1244.37 1244.37 1401.76 1401.76 1457.35 1464.55 1467.06 1534.96 1534.96 1697.66 1730.57 1730.57 1950.75 1987.11 2193.92 2193.92 2378.34 2378.34 4564.41 4578.18 4578.18 4600.74 4600.74 4615.98 Zero-point correction= 0.100614 (Hartree/Particle) Thermal correction to Energy= 0.105003 Thermal correction to Enthalpy= 0.105947 Thermal correction to Gibbs Free Energy= 0.075498 Sum of electronic and zero-point Energies= -232.157601 Sum of electronic and thermal Energies= -232.153212 Sum of electronic and thermal Enthalpies= -232.152267 Sum of electronic and thermal Free Energies= -232.182717 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.890 17.143 64.086 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.722 Vibrational 64.113 11.181 4.385 Vibration 1 0.778 1.439 0.911 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.187745D-34 -34.726433 -79.960566 Total V=0 0.356886D+12 11.552529 26.600681 Vib (Bot) 0.919220D-46 -46.036580 -106.003144 Vib (Bot) 1 0.425590D+00 -0.371009 -0.854279 Vib (Bot) 2 0.425590D+00 -0.371009 -0.854279 Vib (V=0) 0.174736D+01 0.242381 0.558103 Vib (V=0) 1 0.115660D+01 0.063184 0.145487 Vib (V=0) 2 0.115660D+01 0.063184 0.145487 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.753631D+04 3.877159 8.927488 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000048581 0.000000000 2 6 0.000042072 0.000024290 0.000000000 3 6 0.000042072 -0.000024290 0.000000000 4 6 0.000000000 -0.000048581 0.000000000 5 6 -0.000042072 -0.000024290 0.000000000 6 6 -0.000042072 0.000024290 0.000000000 7 1 0.000000000 -0.000013778 0.000000000 8 1 -0.000011932 -0.000006889 0.000000000 9 1 -0.000011932 0.000006889 0.000000000 10 1 0.000000000 0.000013778 0.000000000 11 1 0.000011932 0.000006889 0.000000000 12 1 0.000011932 -0.000006889 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048581 RMS 0.000020615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01480 0.01480 0.02881 0.03254 0.05076 Eigenvalues --- 0.05076 0.05405 0.06394 0.06394 0.07755 Eigenvalues --- 0.07755 0.10398 0.10398 0.17871 0.19007 Eigenvalues --- 0.19072 0.19072 0.19755 0.28170 0.39396 Eigenvalues --- 0.39396 0.68016 0.68016 0.82015 0.95024 Eigenvalues --- 1.03720 1.11282 1.11282 1.29084 1.29084 Angle between quadratic step and forces= 38.32 degrees. ClnCor: largest displacement from symmetrization is 6.36D-13 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 12. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.63861 0.00005 0.00000 0.00007 0.00007 2.63868 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.28510 0.00004 0.00000 0.00006 0.00006 2.28516 Y2 1.31930 0.00002 0.00000 0.00003 0.00003 1.31934 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.28510 0.00004 0.00000 0.00006 0.00006 2.28516 Y3 -1.31930 -0.00002 0.00000 -0.00003 -0.00003 -1.31934 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.63861 -0.00005 0.00000 -0.00007 -0.00007 -2.63868 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.28510 -0.00004 0.00000 -0.00006 -0.00006 -2.28516 Y5 -1.31930 -0.00002 0.00000 -0.00003 -0.00003 -1.31934 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.28510 -0.00004 0.00000 -0.00006 -0.00006 -2.28516 Y6 1.31930 0.00002 0.00000 0.00003 0.00003 1.31934 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.69155 -0.00001 0.00000 0.00003 0.00003 4.69158 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.06300 -0.00001 0.00000 0.00002 0.00002 4.06303 Y8 2.34578 -0.00001 0.00000 0.00001 0.00001 2.34579 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 4.06300 -0.00001 0.00000 0.00002 0.00002 4.06303 Y9 -2.34578 0.00001 0.00000 -0.00001 -0.00001 -2.34579 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -4.69155 0.00001 0.00000 -0.00003 -0.00003 -4.69158 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -4.06300 0.00001 0.00000 -0.00002 -0.00002 -4.06303 Y11 -2.34578 0.00001 0.00000 -0.00001 -0.00001 -2.34579 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -4.06300 0.00001 0.00000 -0.00002 -0.00002 -4.06303 Y12 2.34578 -0.00001 0.00000 0.00001 0.00001 2.34579 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-8.796913D-09 Optimization completed. -- Stationary point found. 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00000689,0.,0.,-0.00001378,0.,-0.00001193,-0.00000689,0.,-0.00001193,0 .00000689,0.|||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 10 minutes 22.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 17:53:23 2018.