Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7724. 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 16-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ev316\2nd year ionorganic comp lab\Aromaticity\ev316_b enzene_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. 1.3962 0. C 1.20914 0.6981 0. C 1.20914 -0.6981 0. C 0. -1.3962 0. C -1.20914 -0.6981 0. C -1.20914 0.6981 0. H 0. 2.48226 0. H 2.1497 1.24113 0. H 2.1497 -1.24113 0. H 0. -2.48226 0. H -2.1497 -1.24113 0. H -2.1497 1.24113 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 1.396200 0.000000 2 6 0 1.209144 0.698100 0.000000 3 6 0 1.209144 -0.698100 0.000000 4 6 0 0.000000 -1.396200 0.000000 5 6 0 -1.209144 -0.698100 0.000000 6 6 0 -1.209144 0.698100 0.000000 7 1 0 0.000000 2.482264 0.000000 8 1 0 2.149704 1.241132 0.000000 9 1 0 2.149704 -1.241132 0.000000 10 1 0 0.000000 -2.482264 0.000000 11 1 0 -2.149704 -1.241132 0.000000 12 1 0 -2.149704 1.241132 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396199 0.000000 3 C 2.418289 1.396200 0.000000 4 C 2.792400 2.418289 1.396199 0.000000 5 C 2.418289 2.792399 2.418288 1.396199 0.000000 6 C 1.396199 2.418288 2.792399 2.418289 1.396200 7 H 1.086064 2.155289 3.402462 3.878464 3.402462 8 H 2.155290 1.086065 2.155290 3.402462 3.878464 9 H 3.402462 2.155290 1.086065 2.155290 3.402461 10 H 3.878464 3.402462 2.155289 1.086064 2.155289 11 H 3.402462 3.878464 3.402461 2.155290 1.086065 12 H 2.155290 3.402461 3.878464 3.402462 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155289 0.000000 8 H 3.402461 2.482264 0.000000 9 H 3.878464 4.299408 2.482264 0.000000 10 H 3.402462 4.964528 4.299408 2.482264 0.000000 11 H 2.155290 4.299408 4.964529 4.299408 2.482264 12 H 1.086065 2.482264 4.299408 4.964529 4.299408 11 12 11 H 0.000000 12 H 2.482264 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 1.396200 0.000000 2 6 0 1.209145 0.698100 0.000000 3 6 0 1.209145 -0.698100 0.000000 4 6 0 0.000000 -1.396200 0.000000 5 6 0 -1.209145 -0.698100 0.000000 6 6 0 -1.209145 0.698100 0.000000 7 1 0 0.000000 2.482264 0.000000 8 1 0 2.149704 1.241132 0.000000 9 1 0 2.149704 -1.241132 0.000000 10 1 0 0.000000 -2.482264 0.000000 11 1 0 -2.149704 -1.241132 0.000000 12 1 0 -2.149704 1.241132 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6907546 5.6907546 2.8453773 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 203.2648665251 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) = -232.258213892 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 0.10774435D+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= 8.68D+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= 3.13D+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= 1.78D-06 3.69D-04. 8 vectors produced by pass 6 Test12= 2.31D-14 1.11D-08 XBig12= 8.05D-09 2.13D-05. 5 vectors produced by pass 7 Test12= 2.31D-14 1.11D-08 XBig12= 4.00D-11 1.76D-06. 3 vectors produced by pass 8 Test12= 2.31D-14 1.11D-08 XBig12= 3.44D-13 1.19D-07. InvSVY: IOpt=1 It= 1 EMax= 2.34D-15 Solved reduced A of dimension 70 with 9 vectors. Isotropic polarizability for W= 0.000000 54.98 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 -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84677 -0.74005 -0.74005 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51794 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41657 -0.35998 -0.33961 -0.33961 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00267 0.09117 0.14516 0.14516 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18187 0.19074 0.30073 Alpha virt. eigenvalues -- 0.30073 0.31821 0.31821 0.46726 0.52697 Alpha virt. eigenvalues -- 0.54833 0.55038 0.56114 0.59184 0.60125 Alpha virt. eigenvalues -- 0.60125 0.60155 0.60155 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66713 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84428 0.84428 0.92464 0.93700 Alpha virt. eigenvalues -- 0.93700 0.95845 1.07892 1.07892 1.12964 Alpha virt. eigenvalues -- 1.12964 1.20179 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42837 1.42837 1.43162 1.43162 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81488 1.88212 1.92376 Alpha virt. eigenvalues -- 1.92376 1.96914 1.96914 1.97803 1.97803 Alpha virt. eigenvalues -- 2.02383 2.07418 2.07418 2.29654 2.29654 Alpha virt. eigenvalues -- 2.35669 2.35669 2.36699 2.41103 2.41496 Alpha virt. eigenvalues -- 2.41496 2.44331 2.44331 2.49464 2.49464 Alpha virt. eigenvalues -- 2.52597 2.59337 2.60037 2.60037 2.65788 Alpha virt. eigenvalues -- 2.77196 2.81149 2.81149 3.04931 3.04931 Alpha virt. eigenvalues -- 3.19264 3.23528 3.24815 3.24815 3.39478 Alpha virt. eigenvalues -- 3.50925 3.50925 3.95290 4.13047 4.16188 Alpha virt. eigenvalues -- 4.16188 4.43905 4.43905 4.83092 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 1 1 C 1S 0.40513 0.57308 0.00000 0.57330 0.00000 2 2S 0.01974 0.02840 0.00000 0.02884 0.00000 3 2PX 0.00000 0.00000 -0.00030 0.00000 -0.00023 4 2PY 0.00014 0.00000 0.00000 -0.00018 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00579 0.00000 -0.01154 0.00000 7 3PX 0.00000 0.00000 0.00150 0.00000 0.00148 8 3PY -0.00035 0.00044 0.00000 0.00260 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00403 -0.00554 0.00000 -0.00502 0.00000 11 4YY -0.00391 -0.00544 0.00000 -0.00510 0.00000 12 4ZZ -0.00406 -0.00557 0.00000 -0.00543 0.00000 13 4XY 0.00000 0.00000 0.00004 0.00000 0.00014 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 0.49630 -0.28665 0.49650 17 2S 0.01974 0.01420 0.02460 -0.01442 0.02498 18 2PX 0.00012 0.00013 -0.00008 0.00018 -0.00008 19 2PY 0.00007 -0.00023 0.00013 -0.00013 -0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 -0.00289 -0.00501 0.00577 -0.01000 22 3PX -0.00030 -0.00046 0.00070 -0.00177 0.00158 23 3PY -0.00017 0.00124 -0.00046 0.00046 0.00177 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00394 -0.00276 -0.00472 0.00245 -0.00445 26 4YY -0.00400 -0.00273 -0.00480 0.00261 -0.00432 27 4ZZ -0.00406 -0.00278 -0.00482 0.00272 -0.00471 28 4XY 0.00006 0.00004 0.00003 0.00008 0.00000 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 0.49630 -0.28665 -0.49650 32 2S 0.01974 -0.01420 0.02460 -0.01442 -0.02498 33 2PX 0.00012 -0.00013 -0.00008 0.00018 0.00008 34 2PY -0.00007 -0.00023 -0.00013 0.00013 -0.00018 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 0.00289 -0.00501 0.00577 0.01000 37 3PX -0.00030 0.00046 0.00070 -0.00177 -0.00158 38 3PY 0.00017 0.00124 0.00046 -0.00046 0.00177 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00394 0.00276 -0.00472 0.00245 0.00445 41 4YY -0.00400 0.00273 -0.00480 0.00261 0.00432 42 4ZZ -0.00406 0.00278 -0.00482 0.00272 0.00471 43 4XY -0.00006 0.00004 -0.00003 -0.00008 0.00000 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 0.57330 0.00000 47 2S 0.01974 -0.02840 0.00000 0.02884 0.00000 48 2PX 0.00000 0.00000 -0.00030 0.00000 0.00023 49 2PY -0.00014 0.00000 0.00000 0.00018 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 0.00579 0.00000 -0.01154 0.00000 52 3PX 0.00000 0.00000 0.00150 0.00000 -0.00148 53 3PY 0.00035 0.00044 0.00000 -0.00260 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00403 0.00554 0.00000 -0.00502 0.00000 56 4YY -0.00391 0.00544 0.00000 -0.00510 0.00000 57 4ZZ -0.00406 0.00557 0.00000 -0.00543 0.00000 58 4XY 0.00000 0.00000 -0.00004 0.00000 0.00014 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 -0.49630 -0.28665 0.49650 62 2S 0.01974 -0.01420 -0.02460 -0.01442 0.02498 63 2PX -0.00012 0.00013 -0.00008 -0.00018 0.00008 64 2PY -0.00007 -0.00023 0.00013 0.00013 0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00254 0.00289 0.00501 0.00577 -0.01000 67 3PX 0.00030 -0.00046 0.00070 0.00177 -0.00158 68 3PY 0.00017 0.00124 -0.00046 -0.00046 -0.00177 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00394 0.00276 0.00472 0.00245 -0.00445 71 4YY -0.00400 0.00273 0.00480 0.00261 -0.00432 72 4ZZ -0.00406 0.00278 0.00482 0.00272 -0.00471 73 4XY 0.00006 -0.00004 -0.00003 0.00008 0.00000 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 -0.49630 -0.28665 -0.49650 77 2S 0.01974 0.01420 -0.02460 -0.01442 -0.02498 78 2PX -0.00012 -0.00013 -0.00008 -0.00018 -0.00008 79 2PY 0.00007 -0.00023 -0.00013 -0.00013 0.00018 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00254 -0.00289 0.00501 0.00577 0.01000 82 3PX 0.00030 0.00046 0.00070 0.00177 0.00158 83 3PY -0.00017 0.00124 0.00046 0.00046 -0.00177 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00394 -0.00276 0.00472 0.00245 0.00445 86 4YY -0.00400 -0.00273 0.00480 0.00261 0.00432 87 4ZZ -0.00406 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0.00000 0.00000 0.00000 0.00011 0.00000 116 12 H 1S 0.03804 0.03015 0.01005 0.00000 0.00190 117 2S 0.02565 0.02845 0.00948 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 0.00269 0.00000 0.00000 117 2S -0.00171 -0.00090 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 0.22184 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 0.22184 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 0.22184 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 0.22184 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 0.22184 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 0.22184 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 0.71314 3 2PX 0.76140 4 2PY 0.74560 5 2PZ 0.56284 6 3S 0.50814 7 3PX 0.16468 8 3PY 0.21450 9 3PZ 0.42622 10 4XX 0.00047 11 4YY 0.00086 12 4ZZ -0.02442 13 4XY 0.01090 14 4XZ 0.00610 15 4YZ 0.00210 16 2 C 1S 1.99192 17 2S 0.71314 18 2PX 0.74955 19 2PY 0.75745 20 2PZ 0.56284 21 3S 0.50814 22 3PX 0.20205 23 3PY 0.17713 24 3PZ 0.42622 25 4XX -0.00025 26 4YY -0.00045 27 4ZZ -0.02442 28 4XY 0.01292 29 4XZ 0.00310 30 4YZ 0.00510 31 3 C 1S 1.99192 32 2S 0.71314 33 2PX 0.74955 34 2PY 0.75745 35 2PZ 0.56284 36 3S 0.50814 37 3PX 0.20205 38 3PY 0.17713 39 3PZ 0.42622 40 4XX -0.00025 41 4YY -0.00045 42 4ZZ -0.02442 43 4XY 0.01292 44 4XZ 0.00310 45 4YZ 0.00510 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.76140 49 2PY 0.74560 50 2PZ 0.56284 51 3S 0.50814 52 3PX 0.16468 53 3PY 0.21450 54 3PZ 0.42622 55 4XX 0.00047 56 4YY 0.00086 57 4ZZ -0.02442 58 4XY 0.01090 59 4XZ 0.00610 60 4YZ 0.00210 61 5 C 1S 1.99192 62 2S 0.71314 63 2PX 0.74955 64 2PY 0.75745 65 2PZ 0.56284 66 3S 0.50814 67 3PX 0.20205 68 3PY 0.17713 69 3PZ 0.42622 70 4XX -0.00025 71 4YY -0.00045 72 4ZZ -0.02442 73 4XY 0.01292 74 4XZ 0.00310 75 4YZ 0.00510 76 6 C 1S 1.99192 77 2S 0.71314 78 2PX 0.74955 79 2PY 0.75745 80 2PZ 0.56284 81 3S 0.50814 82 3PX 0.20205 83 3PY 0.17713 84 3PZ 0.42622 85 4XX -0.00025 86 4YY -0.00045 87 4ZZ -0.02442 88 4XY 0.01292 89 4XZ 0.00310 90 4YZ 0.00510 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00195 94 3PY 0.00818 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36397 98 3PX 0.00662 99 3PY 0.00351 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36397 103 3PX 0.00662 104 3PY 0.00351 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36397 108 3PX 0.00195 109 3PY 0.00818 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36397 113 3PX 0.00662 114 3PY 0.00351 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36397 118 3PX 0.00662 119 3PY 0.00351 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803175 0.549528 -0.035801 -0.040522 -0.035801 0.549528 2 C 0.549528 4.803175 0.549528 -0.035801 -0.040522 -0.035801 3 C -0.035801 0.549528 4.803175 0.549528 -0.035801 -0.040522 4 C -0.040522 -0.035801 0.549528 4.803175 0.549528 -0.035801 5 C -0.035801 -0.040522 -0.035801 0.549528 4.803175 0.549528 6 C 0.549528 -0.035801 -0.040522 -0.035801 0.549528 4.803175 7 H 0.368561 -0.042251 0.004829 0.000601 0.004829 -0.042251 8 H -0.042251 0.368561 -0.042251 0.004829 0.000601 0.004829 9 H 0.004829 -0.042251 0.368561 -0.042251 0.004829 0.000601 10 H 0.000601 0.004829 -0.042251 0.368561 -0.042251 0.004829 11 H 0.004829 0.000601 0.004829 -0.042251 0.368561 -0.042251 12 H -0.042251 0.004829 0.000601 0.004829 -0.042251 0.368561 7 8 9 10 11 12 1 C 0.368561 -0.042251 0.004829 0.000601 0.004829 -0.042251 2 C -0.042251 0.368561 -0.042251 0.004829 0.000601 0.004829 3 C 0.004829 -0.042251 0.368561 -0.042251 0.004829 0.000601 4 C 0.000601 0.004829 -0.042251 0.368561 -0.042251 0.004829 5 C 0.004829 0.000601 0.004829 -0.042251 0.368561 -0.042251 6 C -0.042251 0.004829 0.000601 0.004829 -0.042251 0.368561 7 H 0.634533 -0.006454 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006454 0.634533 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634533 -0.006454 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006454 0.634533 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634533 -0.006454 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006454 0.634533 Mulliken charges: 1 1 C -0.084422 2 C -0.084422 3 C -0.084422 4 C -0.084422 5 C -0.084422 6 C -0.084422 7 H 0.084422 8 H 0.084422 9 H 0.084422 10 H 0.084422 11 H 0.084422 12 H 0.084422 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 -0.015260 2 C -0.015252 3 C -0.015252 4 C -0.015260 5 C -0.015252 6 C -0.015252 7 H 0.015250 8 H 0.015250 9 H 0.015250 10 H 0.015250 11 H 0.015250 12 H 0.015250 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): = 458.0752 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= -31.4725 YY= -31.4725 ZZ= -38.5315 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3530 YY= 2.3530 ZZ= -4.7060 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= -270.6772 YYYY= -270.6772 ZZZZ= -39.8991 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2257 XXZZ= -60.4099 YYZZ= -60.4099 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032648665251D+02 E-N=-9.439012274282D+02 KE= 2.299465521498D+02 Symmetry AG KE= 7.407550104365D+01 Symmetry B1G KE= 3.748031072638D+01 Symmetry B2G KE= 2.235144772289D+00 Symmetry B3G KE= 2.235144772289D+00 Symmetry AU KE= 1.506763379240D-16 Symmetry B1U KE= 1.864568052687D+00 Symmetry B2U KE= 7.177693674829D+01 Symmetry B3U KE= 4.027894603419D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.187928 15.870318 2 (E1U)--O -10.187663 15.875473 3 (E1U)--O -10.187663 15.875473 4 (E2G)--O -10.187109 15.885359 5 (E2G)--O -10.187109 15.885359 6 (B1U)--O -10.186843 15.893477 7 (A1G)--O -0.846771 1.490469 8 (E1U)--O -0.740048 1.605410 9 (E1U)--O -0.740048 1.605410 10 (E2G)--O -0.597403 1.464505 11 (E2G)--O -0.597403 1.464505 12 (A1G)--O -0.517944 0.936808 13 (B1U)--O -0.458219 1.301995 14 (B2U)--O -0.438541 1.446477 15 (E1U)--O -0.416568 1.212114 16 (E1U)--O -0.416568 1.212114 17 (A2U)--O -0.359984 0.932284 18 (E2G)--O -0.339614 1.390291 19 (E2G)--O -0.339614 1.390291 20 (E1G)--O -0.246907 1.117572 21 (E1G)--O -0.246907 1.117572 22 (E2U)--V 0.002671 1.352465 23 (E2U)--V 0.002671 1.352465 24 (A1G)--V 0.091172 0.908911 25 (E1U)--V 0.145163 0.956712 26 (E1U)--V 0.145163 0.956712 27 (B2G)--V 0.161897 1.640300 28 (E2G)--V 0.181871 1.212432 29 (E2G)--V 0.181871 1.212432 30 (B1U)--V 0.190743 1.131409 31 (E2G)--V 0.300728 1.472920 32 (E2G)--V 0.300728 1.472920 33 (E1U)--V 0.318208 1.525530 34 (E1U)--V 0.318208 1.525530 35 (B2U)--V 0.467262 1.458986 36 (A2U)--V 0.526970 1.993649 37 (B1U)--V 0.548331 2.908081 38 (A1G)--V 0.550378 1.681340 39 (A2G)--V 0.561144 1.936008 40 (A1G)--V 0.591837 1.506252 41 (E2G)--V 0.601249 2.488807 42 (E2G)--V 0.601249 2.488807 43 (E1G)--V 0.601546 2.040059 44 (E1G)--V 0.601546 2.040059 45 (E1U)--V 0.624673 1.981579 46 (E1U)--V 0.624673 1.981579 47 (E2U)--V 0.667127 2.202983 48 (E2U)--V 0.667127 2.202983 49 (B2G)--V 0.742510 2.250302 50 (E2G)--V 0.819896 2.601606 51 (E2G)--V 0.819896 2.601606 52 (B1U)--V 0.826317 2.918574 53 (E1U)--V 0.844281 2.381468 54 (E1U)--V 0.844281 2.381468 55 (A1G)--V 0.924642 2.493121 56 (E1U)--V 0.937002 2.434537 57 (E1U)--V 0.937002 2.434537 58 (A2G)--V 0.958450 2.939224 59 (E2G)--V 1.078920 2.075267 60 (E2G)--V 1.078920 2.075267 61 (E1U)--V 1.129639 2.258527 62 (E1U)--V 1.129639 2.258527 63 (B1U)--V 1.201789 2.358451 64 (B1G)--V 1.261739 2.396461 65 (A2U)--V 1.300380 2.363396 66 (E1G)--V 1.406665 2.491292 67 (E1G)--V 1.406665 2.491292 68 (E2U)--V 1.428373 2.555579 69 (E2U)--V 1.428373 2.555579 70 (E2G)--V 1.431624 2.478997 71 (E2G)--V 1.431624 2.478997 72 (A1G)--V 1.750027 2.893963 73 (B2U)--V 1.757835 3.068540 74 (A1G)--V 1.814875 3.088132 75 (B1U)--V 1.882124 2.983720 76 (E1U)--V 1.923761 3.299610 77 (E1U)--V 1.923761 3.299610 78 (E2G)--V 1.969139 3.307612 79 (E2G)--V 1.969139 3.307612 80 (E2U)--V 1.978029 3.022651 81 (E2U)--V 1.978029 3.022651 82 (B2G)--V 2.023830 2.966074 83 (E1U)--V 2.074180 3.347367 84 (E1U)--V 2.074180 3.347367 85 (E1G)--V 2.296536 3.515699 86 (E1G)--V 2.296536 3.515699 87 (E2G)--V 2.356687 3.484744 88 (E2G)--V 2.356687 3.484744 89 (A2U)--V 2.366986 3.251798 90 (B2U)--V 2.411030 3.272237 91 (E1G)--V 2.414957 3.342755 92 (E1G)--V 2.414957 3.342755 93 (E1U)--V 2.443313 3.813924 94 (E1U)--V 2.443313 3.813924 95 (E2G)--V 2.494636 4.091563 96 (E2G)--V 2.494636 4.091563 97 (B1U)--V 2.525967 3.849203 98 (A2G)--V 2.593372 3.753142 99 (E2U)--V 2.600375 3.594355 100 (E2U)--V 2.600375 3.594355 101 (A1U)--V 2.657878 3.926148 102 (B2G)--V 2.771959 3.826393 103 (E2G)--V 2.811487 4.249466 104 (E2G)--V 2.811487 4.249466 105 (E1U)--V 3.049305 4.437354 106 (E1U)--V 3.049305 4.437354 107 (B1U)--V 3.192642 5.012966 108 (A1G)--V 3.235279 4.849013 109 (E1U)--V 3.248153 4.868875 110 (E1U)--V 3.248153 4.868875 111 (A2G)--V 3.394781 4.946360 112 (E2G)--V 3.509245 5.397591 113 (E2G)--V 3.509245 5.397591 114 (B1U)--V 3.952905 5.926565 115 (A1G)--V 4.130470 10.116772 116 (E1U)--V 4.161876 10.149935 117 (E1U)--V 4.161876 10.149935 118 (E2G)--V 4.439052 9.908745 119 (E2G)--V 4.439052 9.908745 120 (B1U)--V 4.830924 10.081115 Total kinetic energy from orbitals= 2.299465521498D+02 Exact polarizability: 71.765 0.000 71.765 0.000 0.000 21.423 Approx polarizability: 119.406 0.000 119.406 0.000 0.000 32.010 ******************************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 -10.04019 2 C 1 S Val( 2S) 0.96398 -0.16543 3 C 1 S Ryd( 3S) 0.00055 1.21886 4 C 1 S Ryd( 4S) 0.00003 4.03378 5 C 1 px Val( 2p) 1.06446 -0.02929 6 C 1 px Ryd( 3p) 0.00435 0.69747 7 C 1 py Val( 2p) 1.19924 -0.04845 8 C 1 py Ryd( 3p) 0.00522 1.12599 9 C 1 pz Val( 2p) 0.99845 -0.09664 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00061 2.45710 12 C 1 dxz Ryd( 3d) 0.00051 1.95260 13 C 1 dyz Ryd( 3d) 0.00030 1.90680 14 C 1 dx2y2 Ryd( 3d) 0.00076 2.58478 15 C 1 dz2 Ryd( 3d) 0.00037 2.35778 16 C 2 S Cor( 1S) 1.99910 -10.04019 17 C 2 S Val( 2S) 0.96398 -0.16543 18 C 2 S Ryd( 3S) 0.00055 1.21886 19 C 2 S Ryd( 4S) 0.00003 4.03378 20 C 2 px Val( 2p) 1.16555 -0.04366 21 C 2 px Ryd( 3p) 0.00500 1.01886 22 C 2 py Val( 2p) 1.09815 -0.03408 23 C 2 py Ryd( 3p) 0.00456 0.80460 24 C 2 pz Val( 2p) 0.99845 -0.09664 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00072 2.55286 27 C 2 dxz Ryd( 3d) 0.00035 1.91825 28 C 2 dyz Ryd( 3d) 0.00046 1.94115 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.48902 30 C 2 dz2 Ryd( 3d) 0.00037 2.35778 31 C 3 S Cor( 1S) 1.99910 -10.04019 32 C 3 S Val( 2S) 0.96398 -0.16543 33 C 3 S Ryd( 3S) 0.00055 1.21886 34 C 3 S Ryd( 4S) 0.00003 4.03378 35 C 3 px Val( 2p) 1.16555 -0.04366 36 C 3 px Ryd( 3p) 0.00500 1.01886 37 C 3 py Val( 2p) 1.09815 -0.03408 38 C 3 py Ryd( 3p) 0.00456 0.80460 39 C 3 pz Val( 2p) 0.99845 -0.09664 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00072 2.55286 42 C 3 dxz Ryd( 3d) 0.00035 1.91825 43 C 3 dyz Ryd( 3d) 0.00046 1.94115 44 C 3 dx2y2 Ryd( 3d) 0.00065 2.48902 45 C 3 dz2 Ryd( 3d) 0.00037 2.35778 46 C 4 S Cor( 1S) 1.99910 -10.04019 47 C 4 S Val( 2S) 0.96398 -0.16543 48 C 4 S Ryd( 3S) 0.00055 1.21886 49 C 4 S Ryd( 4S) 0.00003 4.03378 50 C 4 px Val( 2p) 1.06446 -0.02929 51 C 4 px Ryd( 3p) 0.00435 0.69747 52 C 4 py Val( 2p) 1.19924 -0.04845 53 C 4 py Ryd( 3p) 0.00522 1.12599 54 C 4 pz Val( 2p) 0.99845 -0.09664 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00061 2.45710 57 C 4 dxz Ryd( 3d) 0.00051 1.95260 58 C 4 dyz Ryd( 3d) 0.00030 1.90680 59 C 4 dx2y2 Ryd( 3d) 0.00076 2.58478 60 C 4 dz2 Ryd( 3d) 0.00037 2.35778 61 C 5 S Cor( 1S) 1.99910 -10.04019 62 C 5 S Val( 2S) 0.96398 -0.16543 63 C 5 S Ryd( 3S) 0.00055 1.21886 64 C 5 S Ryd( 4S) 0.00003 4.03378 65 C 5 px Val( 2p) 1.16555 -0.04366 66 C 5 px Ryd( 3p) 0.00500 1.01886 67 C 5 py Val( 2p) 1.09815 -0.03408 68 C 5 py Ryd( 3p) 0.00456 0.80460 69 C 5 pz Val( 2p) 0.99845 -0.09664 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00072 2.55286 72 C 5 dxz Ryd( 3d) 0.00035 1.91825 73 C 5 dyz Ryd( 3d) 0.00046 1.94115 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.48902 75 C 5 dz2 Ryd( 3d) 0.00037 2.35778 76 C 6 S Cor( 1S) 1.99910 -10.04019 77 C 6 S Val( 2S) 0.96398 -0.16543 78 C 6 S Ryd( 3S) 0.00055 1.21886 79 C 6 S Ryd( 4S) 0.00003 4.03378 80 C 6 px Val( 2p) 1.16555 -0.04366 81 C 6 px Ryd( 3p) 0.00500 1.01886 82 C 6 py Val( 2p) 1.09815 -0.03408 83 C 6 py Ryd( 3p) 0.00456 0.80460 84 C 6 pz Val( 2p) 0.99845 -0.09664 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00072 2.55286 87 C 6 dxz Ryd( 3d) 0.00035 1.91825 88 C 6 dyz Ryd( 3d) 0.00046 1.94115 89 C 6 dx2y2 Ryd( 3d) 0.00065 2.48902 90 C 6 dz2 Ryd( 3d) 0.00037 2.35778 91 H 7 S Val( 1S) 0.76002 0.09829 92 H 7 S Ryd( 2S) 0.00083 0.57219 93 H 7 px Ryd( 2p) 0.00006 2.54064 94 H 7 py Ryd( 2p) 0.00042 3.02972 95 H 7 pz Ryd( 2p) 0.00012 2.23655 96 H 8 S Val( 1S) 0.76002 0.09829 97 H 8 S Ryd( 2S) 0.00083 0.57219 98 H 8 px Ryd( 2p) 0.00033 2.90745 99 H 8 py Ryd( 2p) 0.00015 2.66291 100 H 8 pz Ryd( 2p) 0.00012 2.23655 101 H 9 S Val( 1S) 0.76002 0.09829 102 H 9 S Ryd( 2S) 0.00083 0.57219 103 H 9 px Ryd( 2p) 0.00033 2.90745 104 H 9 py Ryd( 2p) 0.00015 2.66291 105 H 9 pz Ryd( 2p) 0.00012 2.23655 106 H 10 S Val( 1S) 0.76002 0.09829 107 H 10 S Ryd( 2S) 0.00083 0.57219 108 H 10 px Ryd( 2p) 0.00006 2.54064 109 H 10 py Ryd( 2p) 0.00042 3.02972 110 H 10 pz Ryd( 2p) 0.00012 2.23655 111 H 11 S Val( 1S) 0.76002 0.09829 112 H 11 S Ryd( 2S) 0.00083 0.57219 113 H 11 px Ryd( 2p) 0.00033 2.90745 114 H 11 py Ryd( 2p) 0.00015 2.66291 115 H 11 pz Ryd( 2p) 0.00012 2.23655 116 H 12 S Val( 1S) 0.76002 0.09829 117 H 12 S Ryd( 2S) 0.00083 0.57219 118 H 12 px Ryd( 2p) 0.00033 2.90745 119 H 12 py Ryd( 2p) 0.00015 2.66291 120 H 12 pz Ryd( 2p) 0.00012 2.23655 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23854 1.99910 4.22613 0.01331 6.23854 C 2 -0.23854 1.99910 4.22613 0.01331 6.23854 C 3 -0.23854 1.99910 4.22613 0.01331 6.23854 C 4 -0.23854 1.99910 4.22613 0.01331 6.23854 C 5 -0.23854 1.99910 4.22613 0.01331 6.23854 C 6 -0.23854 1.99910 4.22613 0.01331 6.23854 H 7 0.23854 0.00000 0.76002 0.00144 0.76146 H 8 0.23854 0.00000 0.76002 0.00144 0.76146 H 9 0.23854 0.00000 0.76002 0.00144 0.76146 H 10 0.23854 0.00000 0.76002 0.00144 0.76146 H 11 0.23854 0.00000 0.76002 0.00144 0.76146 H 12 0.23854 0.00000 0.76002 0.00144 0.76146 ======================================================================= * Total * 0.00000 11.99462 29.91691 0.08847 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91691 ( 99.7230% of 30) Natural Minimal Basis 41.91153 ( 99.7894% of 42) Natural Rydberg Basis 0.08847 ( 0.2106% 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 38.77568 3.22432 6 12 0 3 3 3 0.44 2(2) 1.90 38.77568 3.22432 6 12 0 3 3 3 0.44 3(1) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 4(2) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 5(1) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 6(2) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 7(1) 1.60 40.77420 1.22580 6 15 0 0 0 3 0.44 8(2) 1.60 40.77420 1.22580 6 15 0 0 0 3 0.44 9(1) 1.50 40.77420 1.22580 6 15 0 0 0 3 0.44 10(2) 1.50 40.77420 1.22580 6 15 0 0 0 3 0.44 11(1) 1.60 40.77420 1.22580 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 28.77956 ( 95.932% of 30) ================== ============================ Total Lewis 40.77420 ( 97.081% of 42) ----------------------------------------------------- Valence non-Lewis 1.16586 ( 2.776% of 42) Rydberg non-Lewis 0.05994 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22580 ( 2.919% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98097) 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. (1.98097) 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. (1.98305) BD ( 1) C 1 - H 7 ( 62.04%) 0.7876* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.0000 0.0000 0.8388 -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. (1.98097) 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 0.0163 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 -0.0163 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 0.0109 6. (1.98305) BD ( 1) C 2 - H 8 ( 62.04%) 0.7876* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.7265 -0.0126 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. (1.98097) 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. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7876* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.7265 -0.0126 -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. (1.98097) 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. (1.98305) BD ( 1) C 4 - H 10 ( 62.04%) 0.7876* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.0000 0.0000 0.8388 -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. (1.98097) 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 0.0163 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 -0.0163 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. (1.98305) BD ( 1) C 5 - H 11 ( 62.04%) 0.7876* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.7265 -0.0126 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. (1.98305) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.7265 -0.0126 -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. (0.00482) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0000 0.0000 0.0301 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 -0.0394 0.9912 0.0000 0.0000 0.0000 0.0000 0.1262 0.0000 0.0000 0.0000 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.60%)d61.57( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1261 0.0000 0.9910 -0.0446 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.1337 -0.3316 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 0.9771 0.1067 0.0000 0.0000 -0.0200 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1788 0.0359 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 29. (0.00001) RY*( 8) C 1 s( 15.14%)p 0.43( 6.50%)d 5.18( 78.37%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 31. (0.00001) RY*(10) C 1 s( 32.76%)p 0.02( 0.65%)d 2.03( 66.59%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 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 0.0631 0.0000 0.0000 -0.1093 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.60%)d61.57( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1261 0.0000 -0.5341 0.8359 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2203 -0.2816 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 0.9771 0.1067 -0.0173 -0.0147 -0.0100 -0.0085 0.0000 0.0000 0.1549 0.0000 0.0000 0.0894 0.0359 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 39. (0.00001) RY*( 8) C 2 s( 6.79%)p 1.05( 7.12%)d12.69( 86.10%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 41. (0.00001) RY*(10) C 2 s( 41.11%)p 0.00( 0.03%)d 1.43( 58.86%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 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 0.0631 0.0000 0.0000 0.1093 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.60%)d61.57( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1261 0.0000 0.5341 0.8359 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2203 0.2816 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 0.9771 0.1067 -0.0173 -0.0147 0.0100 0.0085 0.0000 0.0000 -0.1549 0.0000 0.0000 0.0894 0.0359 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 49. (0.00001) RY*( 8) C 3 s( 6.79%)p 1.05( 7.12%)d12.69( 86.10%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 51. (0.00001) RY*(10) C 3 s( 41.11%)p 0.00( 0.03%)d 1.43( 58.86%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0000 0.0000 -0.0301 -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 -0.0394 0.9912 0.0000 0.0000 0.0000 0.0000 -0.1262 0.0000 0.0000 0.0000 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.60%)d61.57( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1261 0.0000 0.9910 0.0446 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.1337 0.3316 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 0.9771 0.1067 0.0000 0.0000 0.0200 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1788 0.0359 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 59. (0.00001) RY*( 8) C 4 s( 15.14%)p 0.43( 6.50%)d 5.18( 78.37%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 61. (0.00001) RY*(10) C 4 s( 32.76%)p 0.02( 0.65%)d 2.03( 66.59%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 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 -0.0631 0.0000 0.0000 0.1093 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.60%)d61.57( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1261 0.0000 -0.4569 0.8805 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3540 0.0500 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 0.9771 0.1067 0.0173 0.0147 0.0100 0.0085 0.0000 0.0000 0.1549 0.0000 0.0000 0.0894 0.0359 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 69. (0.00001) RY*( 8) C 5 s( 6.78%)p 1.05( 7.12%)d12.71( 86.11%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 71. (0.00001) RY*(10) C 5 s( 41.12%)p 0.00( 0.03%)d 1.43( 58.85%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 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 -0.0631 0.0000 0.0000 -0.1093 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.57( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1261 0.0000 0.4569 0.8805 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3540 -0.0500 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 0.9771 0.1067 0.0173 0.0147 -0.0100 -0.0085 0.0000 0.0000 -0.1549 0.0000 0.0000 0.0894 0.0359 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 79. (0.00001) RY*( 8) C 6 s( 6.78%)p 1.05( 7.12%)d12.71( 86.11%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 81. (0.00001) RY*(10) C 6 s( 41.12%)p 0.00( 0.03%)d 1.43( 58.85%) 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. (0.01576) 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. (0.01576) 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 -0.5437 -0.0126 0.0010 0.0000 0.0000 -0.8388 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0105 ( 62.04%) -0.7876* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0000 0.0228 0.0000 110. (0.01576) 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 0.0163 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 -0.0163 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 -0.5437 -0.0126 0.0010 -0.7265 0.0126 -0.4194 0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 0.0114 0.0000 112. (0.01576) 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 -0.5437 -0.0126 0.0010 -0.7265 0.0126 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 -0.0114 0.0000 115. (0.01576) 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 0.5437 0.0126 -0.0010 0.0000 0.0000 -0.8388 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0105 ( 62.04%) -0.7876* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0000 0.0228 0.0000 117. (0.01576) 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 0.0163 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 -0.0163 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 0.5437 0.0126 -0.0010 -0.7265 0.0126 -0.4194 0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7876* 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 0.5437 0.0126 -0.0010 -0.7265 0.0126 0.4194 -0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7876* 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 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - H 8 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 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 2.50 1.27 0.050 3. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 3. BD ( 1) C 1 - C 6 /111. BD*( 1) C 2 - H 8 2.32 1.17 0.047 3. BD ( 1) C 1 - C 6 /117. BD*( 1) C 5 - C 6 2.50 1.27 0.050 3. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 3. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 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 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 2 - H 8 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 3 - C 4 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 4 - H 10 2.32 1.17 0.047 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 2.50 1.27 0.050 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - H 8 2.32 1.17 0.047 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - H 10 1.13 1.17 0.033 7. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 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 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 10. BD ( 1) C 4 - C 5 /116. BD*( 1) C 4 - H 10 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 5 - C 6 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 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 2.50 1.27 0.050 12. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 12. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 12. BD ( 1) C 5 - C 6 /116. BD*( 1) C 4 - H 10 2.32 1.17 0.047 12. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 12. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 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 1.98097 -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 1.98097 -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 1.98305 -0.51235 110(v),117(v),32(v),72(v) 106(g),108(g) 5. BD ( 1) C 2 - C 3 1.98097 -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 1.98305 -0.51235 108(v),112(v),22(v),42(v) 106(g),110(g) 7. BD ( 1) C 3 - C 4 1.98097 -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 1.98305 -0.51235 106(v),115(v),32(v),52(v) 110(g),112(g) 10. BD ( 1) C 4 - C 5 1.98097 -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 1.98305 -0.51235 110(v),117(v),42(v),62(v) 112(g),115(g) 12. BD ( 1) C 5 - C 6 1.98097 -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 1.98305 -0.51235 108(v),112(v),52(v),72(v) 115(g),117(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51235 106(v),115(v),22(v),62(v) 108(g),117(g) 16. CR ( 1) C 1 1.99911 -10.04057 33(v),73(v),110(v),117(v) 111(v),120(v) 17. CR ( 1) C 2 1.99911 -10.04057 23(v),43(v),108(v),112(v) 109(v),114(v) 18. CR ( 1) C 3 1.99911 -10.04057 33(v),53(v),106(v),115(v) 111(v),116(v) 19. CR ( 1) C 4 1.99911 -10.04057 43(v),63(v),110(v),117(v) 114(v),119(v) 20. CR ( 1) C 5 1.99911 -10.04057 53(v),73(v),108(v),112(v) 116(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04057 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00482 1.27865 23. RY*( 2) C 1 0.00273 0.71508 24. RY*( 3) C 1 0.00061 1.93063 25. RY*( 4) C 1 0.00040 0.76551 26. RY*( 5) C 1 0.00023 1.11044 27. RY*( 6) C 1 0.00010 2.42553 28. RY*( 7) C 1 0.00005 3.50289 29. RY*( 8) C 1 0.00001 2.57138 30. RY*( 9) C 1 0.00000 1.79030 31. RY*( 10) C 1 0.00001 2.85281 32. RY*( 1) C 2 0.00482 1.27865 33. RY*( 2) C 2 0.00273 0.71508 34. RY*( 3) C 2 0.00061 1.93063 35. RY*( 4) C 2 0.00040 0.76551 36. RY*( 5) C 2 0.00023 1.11044 37. RY*( 6) C 2 0.00010 2.42553 38. RY*( 7) C 2 0.00005 3.50289 39. RY*( 8) C 2 0.00001 2.43727 40. RY*( 9) C 2 0.00000 1.79030 41. RY*( 10) C 2 0.00001 2.98692 42. RY*( 1) C 3 0.00482 1.27865 43. RY*( 2) C 3 0.00273 0.71508 44. RY*( 3) C 3 0.00061 1.93063 45. RY*( 4) C 3 0.00040 0.76551 46. RY*( 5) C 3 0.00023 1.11044 47. RY*( 6) C 3 0.00010 2.42553 48. RY*( 7) C 3 0.00005 3.50289 49. RY*( 8) C 3 0.00001 2.43727 50. RY*( 9) C 3 0.00000 1.79030 51. RY*( 10) C 3 0.00001 2.98692 52. RY*( 1) C 4 0.00482 1.27865 53. RY*( 2) C 4 0.00273 0.71508 54. RY*( 3) C 4 0.00061 1.93063 55. RY*( 4) C 4 0.00040 0.76551 56. RY*( 5) C 4 0.00023 1.11044 57. RY*( 6) C 4 0.00010 2.42553 58. RY*( 7) C 4 0.00005 3.50289 59. RY*( 8) C 4 0.00001 2.57138 60. RY*( 9) C 4 0.00000 1.79030 61. RY*( 10) C 4 0.00001 2.85281 62. RY*( 1) C 5 0.00482 1.27865 63. RY*( 2) C 5 0.00273 0.71508 64. RY*( 3) C 5 0.00061 1.93063 65. RY*( 4) C 5 0.00040 0.76551 66. RY*( 5) C 5 0.00023 1.11044 67. RY*( 6) C 5 0.00010 2.42553 68. RY*( 7) C 5 0.00005 3.50289 69. RY*( 8) C 5 0.00001 2.43710 70. RY*( 9) C 5 0.00000 1.79030 71. RY*( 10) C 5 0.00001 2.98709 72. RY*( 1) C 6 0.00482 1.27865 73. RY*( 2) C 6 0.00273 0.71508 74. RY*( 3) C 6 0.00061 1.93063 75. RY*( 4) C 6 0.00040 0.76551 76. RY*( 5) C 6 0.00023 1.11044 77. RY*( 6) C 6 0.00010 2.42553 78. RY*( 7) C 6 0.00005 3.50289 79. RY*( 8) C 6 0.00001 2.43710 80. RY*( 9) C 6 0.00000 1.79030 81. RY*( 10) C 6 0.00001 2.98709 82. RY*( 1) H 7 0.00083 0.57369 83. RY*( 2) H 7 0.00012 2.23655 84. RY*( 3) H 7 0.00006 2.54064 85. RY*( 4) H 7 0.00001 3.02222 86. RY*( 1) H 8 0.00083 0.57369 87. RY*( 2) H 8 0.00012 2.23655 88. RY*( 3) H 8 0.00006 2.54064 89. RY*( 4) H 8 0.00001 3.02222 90. RY*( 1) H 9 0.00083 0.57369 91. RY*( 2) H 9 0.00012 2.23655 92. RY*( 3) H 9 0.00006 2.54064 93. RY*( 4) H 9 0.00001 3.02222 94. RY*( 1) H 10 0.00083 0.57369 95. RY*( 2) H 10 0.00012 2.23655 96. RY*( 3) H 10 0.00006 2.54064 97. RY*( 4) H 10 0.00001 3.02222 98. RY*( 1) H 11 0.00083 0.57369 99. RY*( 2) H 11 0.00012 2.23655 100. RY*( 3) H 11 0.00006 2.54064 101. RY*( 4) H 11 0.00001 3.02222 102. RY*( 1) H 12 0.00083 0.57369 103. RY*( 2) H 12 0.00012 2.23655 104. RY*( 3) H 12 0.00006 2.54064 105. RY*( 4) H 12 0.00001 3.02222 106. BD*( 1) C 1 - C 2 0.01576 0.58817 107. BD*( 2) C 1 - C 2 0.33259 0.04292 113(v),118(v),25(g),35(g) 108. BD*( 1) C 1 - C 6 0.01576 0.58817 109. BD*( 1) C 1 - H 7 0.01225 0.48658 110. BD*( 1) C 2 - C 3 0.01576 0.58817 111. BD*( 1) C 2 - H 8 0.01225 0.48658 112. BD*( 1) C 3 - C 4 0.01576 0.58817 113. BD*( 2) C 3 - C 4 0.33259 0.04292 107(v),118(v),45(g),55(g) 114. BD*( 1) C 3 - H 9 0.01225 0.48658 115. BD*( 1) C 4 - C 5 0.01576 0.58817 116. BD*( 1) C 4 - H 10 0.01225 0.48658 117. BD*( 1) C 5 - C 6 0.01576 0.58817 118. BD*( 2) C 5 - C 6 0.33259 0.04292 107(v),113(v),65(g),75(g) 119. BD*( 1) C 5 - H 11 0.01225 0.48658 120. BD*( 1) C 6 - H 12 0.01225 0.48658 ------------------------------- Total Lewis 40.77420 ( 97.0814%) Valence non-Lewis 1.16586 ( 2.7758%) 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 --- -3.5606 -3.5606 -0.0088 -0.0044 -0.0042 10.0905 Low frequencies --- 413.9582 413.9582 621.1416 Diagonal vibrational polarizability: 0.2793143 0.2793372 4.1697377 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 -- 413.9582 413.9582 621.1416 Red. masses -- 2.9351 2.9351 6.0713 Frc consts -- 0.2963 0.2963 1.3801 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 0.20 0.00 0.00 -0.14 -0.08 -0.31 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.24 0.08 -0.13 0.00 3 6 0.00 0.00 -0.22 0.00 0.00 -0.10 0.31 -0.09 0.00 4 6 0.00 0.00 0.20 0.00 0.00 -0.14 0.08 0.31 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.24 -0.08 0.13 0.00 6 6 0.00 0.00 -0.22 0.00 0.00 -0.10 -0.31 0.09 0.00 7 1 0.00 0.00 0.43 0.00 0.00 -0.31 0.11 -0.31 0.00 8 1 0.00 0.00 0.05 0.00 0.00 0.52 -0.11 0.20 0.00 9 1 0.00 0.00 -0.48 0.00 0.00 -0.22 0.21 -0.25 0.00 10 1 0.00 0.00 0.43 0.00 0.00 -0.31 -0.11 0.31 0.00 11 1 0.00 0.00 0.05 0.00 0.00 0.52 0.11 -0.20 0.00 12 1 0.00 0.00 -0.48 0.00 0.00 -0.22 -0.21 0.25 0.00 4 5 6 E2G A2U B2G Frequencies -- 621.1416 692.2238 718.1016 Red. masses -- 6.0713 1.0848 3.8620 Frc consts -- 1.3801 0.3063 1.1734 IR Inten -- 0.0000 74.2453 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.18 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.31 0.18 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.09 0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.13 0.18 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.31 -0.18 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.09 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.20 -0.18 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.31 0.18 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.25 -0.08 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.20 0.18 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.31 -0.18 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.25 0.08 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 E1G E1G E2U Frequencies -- 863.5919 863.5919 973.2531 Red. masses -- 1.2476 1.2476 1.3608 Frc consts -- 0.5482 0.5482 0.7594 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 0.00 0.00 0.00 -0.09 0.00 0.00 -0.01 2 6 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.09 3 6 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.09 4 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.01 5 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.09 6 6 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 0.09 7 1 0.00 0.00 0.03 0.00 0.00 0.57 0.00 0.00 0.04 8 1 0.00 0.00 -0.48 0.00 0.00 0.31 0.00 0.00 0.47 9 1 0.00 0.00 -0.51 0.00 0.00 -0.26 0.00 0.00 -0.51 10 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.00 0.00 0.04 11 1 0.00 0.00 0.48 0.00 0.00 -0.31 0.00 0.00 0.47 12 1 0.00 0.00 0.51 0.00 0.00 0.26 0.00 0.00 -0.51 10 11 12 E2U B2G B1U Frequencies -- 973.2531 1011.9373 1017.9831 Red. masses -- 1.3608 1.2245 6.5557 Frc consts -- 0.7594 0.7388 4.0027 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 0.06 0.00 0.00 0.06 -0.25 -0.15 0.00 3 6 0.00 0.00 0.04 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 0.06 0.00 0.00 -0.06 -0.25 -0.15 0.00 6 6 0.00 0.00 0.04 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 -0.32 0.00 0.00 -0.40 -0.25 -0.14 0.00 9 1 0.00 0.00 -0.25 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 -0.32 0.00 0.00 0.40 -0.25 -0.14 0.00 12 1 0.00 0.00 -0.25 0.00 0.00 -0.40 0.25 -0.14 0.00 13 14 15 A1G E1U E1U Frequencies -- 1019.9227 1066.6896 1066.6896 Red. masses -- 6.0153 1.6848 1.6848 Frc consts -- 3.6867 1.1295 1.1295 IR Inten -- 0.0000 3.3861 3.3874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 -0.08 -0.03 0.00 -0.02 0.11 0.00 2 6 0.24 0.14 0.00 0.05 0.09 0.00 0.10 -0.01 0.00 3 6 0.24 -0.14 0.00 0.09 -0.08 0.00 -0.07 -0.05 0.00 4 6 0.00 -0.28 0.00 -0.08 -0.03 0.00 -0.02 0.11 0.00 5 6 -0.24 -0.14 0.00 0.05 0.09 0.00 0.10 -0.01 0.00 6 6 -0.24 0.14 0.00 0.09 -0.08 0.00 -0.07 -0.05 0.00 7 1 0.00 0.30 0.00 -0.53 -0.03 0.00 -0.12 0.12 0.00 8 1 0.26 0.15 0.00 -0.11 0.37 0.00 0.27 -0.30 0.00 9 1 0.26 -0.15 0.00 0.03 -0.20 0.00 -0.29 -0.43 0.00 10 1 0.00 -0.30 0.00 -0.53 -0.03 0.00 -0.12 0.12 0.00 11 1 -0.26 -0.15 0.00 -0.11 0.37 0.00 0.27 -0.30 0.00 12 1 -0.26 0.15 0.00 0.03 -0.20 0.00 -0.29 -0.43 0.00 16 17 18 B2U E2G E2G Frequencies -- 1179.4449 1202.4281 1202.4281 Red. masses -- 1.0794 1.1341 1.1341 Frc consts -- 0.8847 0.9661 0.9661 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 0.05 0.00 0.00 0.03 0.00 0.00 2 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 3 6 -0.02 -0.03 0.00 0.03 0.05 0.00 -0.02 -0.03 0.00 4 6 0.03 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 5 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 6 6 -0.02 -0.03 0.00 -0.03 -0.05 0.00 0.02 0.03 0.00 7 1 0.41 0.00 0.00 0.50 0.00 0.00 0.29 0.00 0.00 8 1 -0.20 0.35 0.00 0.00 0.00 0.00 -0.29 0.50 0.00 9 1 -0.20 -0.35 0.00 0.25 0.43 0.00 -0.15 -0.25 0.00 10 1 0.41 0.00 0.00 -0.50 0.00 0.00 -0.29 0.00 0.00 11 1 -0.20 0.35 0.00 0.00 0.00 0.00 0.29 -0.50 0.00 12 1 -0.20 -0.35 0.00 -0.25 -0.43 0.00 0.15 0.25 0.00 19 20 21 B2U A2G E1U Frequencies -- 1356.1035 1380.5946 1524.6903 Red. masses -- 6.7050 1.2476 2.0373 Frc consts -- 7.2650 1.4010 2.7905 IR Inten -- 0.0000 0.0000 6.6365 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 0.10 -0.07 0.00 2 6 -0.15 0.25 0.00 -0.03 0.05 0.00 -0.10 -0.01 0.00 3 6 -0.15 -0.25 0.00 0.03 0.05 0.00 0.05 0.14 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 0.10 -0.07 0.00 5 6 -0.15 0.25 0.00 0.03 -0.05 0.00 -0.10 -0.01 0.00 6 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 0.05 0.14 0.00 7 1 -0.28 0.00 0.00 0.40 0.00 0.00 -0.37 -0.08 0.00 8 1 0.14 -0.25 0.00 0.20 -0.35 0.00 -0.02 -0.19 0.00 9 1 0.14 0.25 0.00 -0.20 -0.35 0.00 -0.28 -0.44 0.00 10 1 -0.28 0.00 0.00 -0.40 0.00 0.00 -0.37 -0.08 0.00 11 1 0.14 -0.25 0.00 -0.20 0.35 0.00 -0.02 -0.19 0.00 12 1 0.14 0.25 0.00 0.20 0.35 0.00 -0.28 -0.44 0.00 22 23 24 E1U E2G E2G Frequencies -- 1524.6903 1653.2275 1653.2275 Red. masses -- 2.0373 5.3995 5.3995 Frc consts -- 2.7905 8.6951 8.6951 IR Inten -- 6.6365 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.06 0.00 0.25 0.10 0.00 -0.22 0.11 0.00 2 6 -0.05 0.14 0.00 -0.09 -0.14 0.00 0.19 -0.27 0.00 3 6 0.10 -0.02 0.00 0.20 0.25 0.00 -0.07 0.16 0.00 4 6 -0.11 -0.06 0.00 -0.25 -0.10 0.00 0.22 -0.11 0.00 5 6 -0.05 0.14 0.00 0.09 0.14 0.00 -0.19 0.27 0.00 6 6 0.10 -0.02 0.00 -0.20 -0.25 0.00 0.07 -0.16 0.00 7 1 0.39 -0.08 0.00 -0.31 0.11 0.00 0.28 0.12 0.00 8 1 0.29 -0.43 0.00 -0.19 0.00 0.00 -0.17 0.37 0.00 9 1 0.04 -0.16 0.00 -0.15 -0.37 0.00 -0.20 -0.03 0.00 10 1 0.39 -0.08 0.00 0.31 -0.11 0.00 -0.28 -0.12 0.00 11 1 0.29 -0.43 0.00 0.19 0.00 0.00 0.17 -0.37 0.00 12 1 0.04 -0.16 0.00 0.15 0.37 0.00 0.20 0.03 0.00 25 26 27 B1U E2G E2G Frequencies -- 3175.2738 3184.8367 3184.8367 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4357 6.4996 6.4996 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 0.03 0.02 0.00 -0.03 -0.02 0.00 3 6 -0.03 0.02 0.00 0.01 -0.01 0.00 0.04 -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 -0.03 -0.02 0.00 0.03 0.02 0.00 6 6 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.00 7 1 0.00 0.41 0.00 0.00 0.55 0.00 0.00 0.16 0.00 8 1 -0.35 -0.20 0.00 -0.36 -0.21 0.00 0.34 0.20 0.00 9 1 0.35 -0.20 0.00 -0.11 0.07 0.00 -0.48 0.28 0.00 10 1 0.00 0.41 0.00 0.00 -0.55 0.00 0.00 -0.16 0.00 11 1 -0.35 -0.20 0.00 0.36 0.21 0.00 -0.34 -0.20 0.00 12 1 0.35 -0.20 0.00 0.11 -0.07 0.00 0.48 -0.28 0.00 28 29 30 E1U E1U A1G Frequencies -- 3200.5041 3200.5041 3211.0903 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6102 6.6102 6.6809 IR Inten -- 46.5864 46.5910 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 0.03 0.02 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 3 6 -0.01 0.00 0.00 0.04 -0.03 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 0.03 0.02 0.00 0.03 0.02 0.00 0.03 0.02 0.00 6 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 7 1 0.00 -0.55 0.00 0.00 0.17 0.00 0.00 0.41 0.00 8 1 -0.36 -0.21 0.00 -0.34 -0.20 0.00 0.35 0.20 0.00 9 1 0.12 -0.06 0.00 -0.48 0.28 0.00 0.35 -0.20 0.00 10 1 0.00 -0.55 0.00 0.00 0.17 0.00 0.00 -0.41 0.00 11 1 -0.36 -0.21 0.00 -0.34 -0.20 0.00 -0.35 -0.20 0.00 12 1 0.12 -0.06 0.00 -0.48 0.28 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 -- 317.13566 317.13566 634.27132 X 0.83849 0.54491 0.00000 Y -0.54491 0.83849 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27311 0.27311 0.13656 Rotational constants (GHZ): 5.69075 5.69075 2.84538 Zero-point vibrational energy 264203.1 (Joules/Mol) 63.14607 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.59 595.59 893.68 893.68 995.95 (Kelvin) 1033.19 1242.51 1242.51 1400.29 1400.29 1455.95 1464.65 1467.44 1534.73 1534.73 1696.96 1730.02 1730.02 1951.13 1986.37 2193.69 2193.69 2378.62 2378.62 4568.51 4582.26 4582.26 4604.81 4604.81 4620.04 Zero-point correction= 0.100630 (Hartree/Particle) Thermal correction to Energy= 0.105021 Thermal correction to Enthalpy= 0.105966 Thermal correction to Gibbs Free Energy= 0.075513 Sum of electronic and zero-point Energies= -232.157584 Sum of electronic and thermal Energies= -232.153192 Sum of electronic and thermal Enthalpies= -232.152248 Sum of electronic and thermal Free Energies= -232.182701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.902 17.157 64.094 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.721 Vibrational 64.125 11.195 4.393 Vibration 1 0.778 1.440 0.913 Vibration 2 0.778 1.440 0.913 Q Log10(Q) Ln(Q) Total Bot 0.184783D-34 -34.733338 -79.976466 Total V=0 0.357270D+12 11.552996 26.601757 Vib (Bot) 0.904951D-46 -46.043375 -106.018789 Vib (Bot) 1 0.426122D+00 -0.370466 -0.853029 Vib (Bot) 2 0.426122D+00 -0.370466 -0.853029 Vib (V=0) 0.174968D+01 0.242959 0.559435 Vib (V=0) 1 0.115695D+01 0.063314 0.145785 Vib (V=0) 2 0.115695D+01 0.063314 0.145785 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.753438D+04 3.877048 8.927232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000068191 0.000000000 2 6 -0.000059055 -0.000034096 0.000000000 3 6 -0.000059055 0.000034096 0.000000000 4 6 0.000000000 0.000068191 0.000000000 5 6 0.000059055 0.000034096 0.000000000 6 6 0.000059055 -0.000034096 0.000000000 7 1 0.000000000 0.000197147 0.000000000 8 1 0.000170734 0.000098573 0.000000000 9 1 0.000170734 -0.000098573 0.000000000 10 1 0.000000000 -0.000197147 0.000000000 11 1 -0.000170734 -0.000098573 0.000000000 12 1 -0.000170734 0.000098573 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197147 RMS 0.000085163 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 DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 36 NE2= 22327735 trying DSYEV. Eigenvalues --- 0.01475 0.01475 0.02866 0.03248 0.05069 Eigenvalues --- 0.05069 0.05399 0.06389 0.06389 0.07739 Eigenvalues --- 0.07739 0.10402 0.10402 0.17888 0.19020 Eigenvalues --- 0.19059 0.19059 0.19746 0.28161 0.39440 Eigenvalues --- 0.39440 0.68108 0.68108 0.82071 0.95147 Eigenvalues --- 1.03857 1.11388 1.11388 1.29172 1.29172 Angle between quadratic step and forces= 36.20 degrees. ClnCor: largest displacement from symmetrization is 3.88D-13 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. 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 2.63844 -0.00007 0.00000 0.00024 0.00024 2.63868 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.28495 -0.00006 0.00000 0.00021 0.00021 2.28516 Y2 1.31922 -0.00003 0.00000 0.00012 0.00012 1.31934 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.28495 -0.00006 0.00000 0.00021 0.00021 2.28516 Y3 -1.31922 0.00003 0.00000 -0.00012 -0.00012 -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 -2.63844 0.00007 0.00000 -0.00024 -0.00024 -2.63868 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.28495 0.00006 0.00000 -0.00021 -0.00021 -2.28516 Y5 -1.31922 0.00003 0.00000 -0.00012 -0.00012 -1.31934 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.28495 0.00006 0.00000 -0.00021 -0.00021 -2.28516 Y6 1.31922 -0.00003 0.00000 0.00012 0.00012 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 4.69080 0.00020 0.00000 0.00078 0.00078 4.69158 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.06235 0.00017 0.00000 0.00068 0.00068 4.06303 Y8 2.34540 0.00010 0.00000 0.00039 0.00039 2.34579 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 4.06235 0.00017 0.00000 0.00068 0.00068 4.06303 Y9 -2.34540 -0.00010 0.00000 -0.00039 -0.00039 -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 -4.69080 -0.00020 0.00000 -0.00078 -0.00078 -4.69158 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -4.06235 -0.00017 0.00000 -0.00068 -0.00068 -4.06303 Y11 -2.34540 -0.00010 0.00000 -0.00039 -0.00039 -2.34579 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -4.06235 -0.00017 0.00000 -0.00068 -0.00068 -4.06303 Y12 2.34540 0.00010 0.00000 0.00039 0.00039 2.34579 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000780 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-4.121162D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d,p)|C6H6|EV316|16-Ma y-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Be nzene frequency and MOs||0,1|C,0.,1.3962,0.|C,1.2091446688,0.6981,0.|C ,1.2091446688,-0.6981,0.|C,0.,-1.3962,0.|C,-1.2091446688,-0.6981,0.|C, -1.2091446688,0.6981,0.|H,0.,2.482264,0.|H,2.1497036829,1.241132,0.|H, 2.1497036829,-1.241132,0.|H,0.,-2.482264,0.|H,-2.1497036829,-1.241132, 0.|H,-2.1497036829,1.241132,0.||Version=EM64W-G09RevD.01|State=1-A1G|H F=-232.2582139|RMSD=4.056e-010|RMSF=8.516e-005|ZeroPoint=0.1006297|The rmal=0.1050215|Dipole=0.,0.,0.|DipoleDeriv=-0.0675073,0.,0.,0.,0.13036 19,0.,0.,0.,-0.1086334,0.0809115,0.0856876,0.,0.0856978,-0.018032,0.,0 .,0.,-0.1086364,0.0809115,-0.0856876,0.,-0.0856978,-0.018032,0.,0.,0., -0.1086364,-0.0675073,0.,0.,0.,0.1303619,0.,0.,0.,-0.1086334,0.0809115 ,0.0856876,0.,0.0856978,-0.018032,0.,0.,0.,-0.1086364,0.0809115,-0.085 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1969,-0.00022907,0.,-0.00109927,0.00085789,0.,-0.00000379,0.00013901,0 .,0.00008353,-0.00017500,0.,0.00082398,0.00034206,0.,0.28408093,-0.015 08639,0.01184863,0.,-0.00308100,-0.00109646,0.,-0.00092793,-0.00082144 ,0.,-0.00169057,-0.00565358,0.,0.02946936,-0.01036240,0.,0.12055490,-0 .12958896,0.,0.00045505,0.00088922,0.,-0.00085789,0.00047779,0.,0.0001 3901,0.00015672,0.,0.00154078,-0.00070500,0.,-0.00034206,0.00108492,0. ,-0.13017239,0.13377080,0.,0.,0.00258762,0.,0.,0.00712680,0.,0.,-0.000 39878,0.,0.,0.00712680,0.,0.,0.00258762,0.,0.,-0.03589028,0.,0.,-0.003 95806,0.,0.,0.00032876,0.,0.,-0.00130911,0.,0.,0.00032876,0.,0.,-0.003 95806,0.,0.,0.02542715||0.,0.00006819,0.,0.00005906,0.00003410,0.,0.00 005906,-0.00003410,0.,0.,-0.00006819,0.,-0.00005906,-0.00003410,0.,-0. 00005906,0.00003410,0.,0.,-0.00019715,0.,-0.00017073,-0.00009857,0.,-0 .00017073,0.00009857,0.,0.,0.00019715,0.,0.00017073,0.00009857,0.,0.00 017073,-0.00009857,0.|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 16 16:39:10 2018.