Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36973/Gau-7352.inp -scrdir=/home/scan-user-1/run/36973/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 7353. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 4-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5098278.cx1/rwf ------------------------------------------------------ # freq b3lyp/6-31g(d) geom=connectivity pop=(full,nbo) ------------------------------------------------------ 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=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 3 B8 2 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 H 5 B10 4 A9 3 D8 0 H 6 B11 1 A10 2 D9 0 Variables: B1 1.39664 B2 1.39656 B3 1.3967 B4 1.39654 B5 1.3966 B6 1.08708 B7 1.08708 B8 1.08708 B9 1.08708 B10 1.08708 B11 1.08708 A1 119.99779 A2 119.99839 A3 120.00374 A4 120.00381 A5 120.00052 A6 119.9916 A7 120.00144 A8 119.99295 A9 119.99881 A10 120.00764 D1 -0.00587 D2 0.00365 D3 0.00341 D4 -180. D5 180. D6 180. D7 -180. D8 180. D9 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3966 calculate D2E/DX2 analytically ! ! B2 1.3966 calculate D2E/DX2 analytically ! ! B3 1.3967 calculate D2E/DX2 analytically ! ! B4 1.3965 calculate D2E/DX2 analytically ! ! B5 1.3966 calculate D2E/DX2 analytically ! ! B6 1.0871 calculate D2E/DX2 analytically ! ! B7 1.0871 calculate D2E/DX2 analytically ! ! B8 1.0871 calculate D2E/DX2 analytically ! ! B9 1.0871 calculate D2E/DX2 analytically ! ! B10 1.0871 calculate D2E/DX2 analytically ! ! B11 1.0871 calculate D2E/DX2 analytically ! ! A1 119.9978 calculate D2E/DX2 analytically ! ! A2 119.9984 calculate D2E/DX2 analytically ! ! A3 120.0037 calculate D2E/DX2 analytically ! ! A4 120.0038 calculate D2E/DX2 analytically ! ! A5 120.0005 calculate D2E/DX2 analytically ! ! A6 119.9916 calculate D2E/DX2 analytically ! ! A7 120.0014 calculate D2E/DX2 analytically ! ! A8 119.9929 calculate D2E/DX2 analytically ! ! A9 119.9988 calculate D2E/DX2 analytically ! ! A10 120.0076 calculate D2E/DX2 analytically ! ! D1 -0.0059 calculate D2E/DX2 analytically ! ! D2 0.0036 calculate D2E/DX2 analytically ! ! D3 0.0034 calculate D2E/DX2 analytically ! ! D4 -180.0 calculate D2E/DX2 analytically ! ! D5 180.0 calculate D2E/DX2 analytically ! ! D6 180.0 calculate D2E/DX2 analytically ! ! D7 -180.0 calculate D2E/DX2 analytically ! ! D8 180.0 calculate D2E/DX2 analytically ! ! D9 180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 0.000000 2 6 0 0.000000 0.000000 1.396640 3 6 0 1.209485 0.000000 2.094874 4 6 0 2.419019 -0.000124 1.396442 5 6 0 2.419017 -0.000171 -0.000101 6 6 0 1.209449 -0.000072 -0.698383 7 1 0 -0.941480 0.000077 -0.543469 8 1 0 -0.941521 0.000056 1.940043 9 1 0 1.209554 0.000000 3.181955 10 1 0 3.360427 -0.000124 1.940035 11 1 0 3.360469 -0.000268 -0.543624 12 1 0 1.209521 -0.000072 -1.785463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396640 0.000000 3 C 2.418957 1.396562 0.000000 4 C 2.793153 2.419019 1.396703 0.000000 5 C 2.419017 2.793301 2.419068 1.396543 0.000000 6 C 1.396605 2.419067 2.793257 2.418957 1.396658 7 H 1.087080 2.156481 3.404043 3.880233 3.404143 8 H 2.156439 1.087082 2.156571 3.404222 3.880383 9 H 3.404094 2.156472 1.087080 2.156585 3.404156 10 H 3.880233 3.404078 2.156508 1.087079 2.156474 11 H 3.404157 3.880384 3.404175 2.156429 1.087083 12 H 2.156575 3.404221 3.880337 3.404028 2.156478 6 7 8 9 10 6 C 0.000000 7 H 2.156500 0.000000 8 H 3.404109 2.483512 0.000000 9 H 3.880338 4.301829 2.483841 0.000000 10 H 3.404109 4.967313 4.301948 2.483670 0.000000 11 H 2.156581 4.301950 4.967466 4.301903 2.483659 12 H 1.087080 2.483819 4.301904 4.967417 4.301828 11 12 11 H 0.000000 12 H 2.483695 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532435 1.291099 0.000001 2 6 0 -1.384420 0.184426 -0.000028 3 6 0 -0.851986 -1.106658 0.000031 4 6 0 0.532488 -1.291078 -0.000005 5 6 0 1.384413 -0.184481 -0.000022 6 6 0 0.851941 1.106692 0.000018 7 1 0 -0.946918 2.296061 0.000032 8 1 0 -2.461954 0.328194 -0.000041 9 1 0 -1.515077 -1.968083 0.000008 10 1 0 0.946838 -2.296094 0.000041 11 1 0 2.461965 -0.328112 -0.000050 12 1 0 1.515144 1.968031 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6869449 5.6864151 2.8433400 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1844615632 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=14871391. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.248642382 A.U. after 11 cycles Convg = 0.6357D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.10885078D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=14623159. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 4.36D-15 2.56D-09 XBig12= 8.62D+01 5.55D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.36D-15 2.56D-09 XBig12= 1.13D+01 8.94D-01. 36 vectors produced by pass 2 Test12= 4.36D-15 2.56D-09 XBig12= 8.75D-02 8.19D-02. 36 vectors produced by pass 3 Test12= 4.36D-15 2.56D-09 XBig12= 1.26D-04 2.20D-03. 36 vectors produced by pass 4 Test12= 4.36D-15 2.56D-09 XBig12= 5.71D-08 5.50D-05. 22 vectors produced by pass 5 Test12= 4.36D-15 2.56D-09 XBig12= 1.80D-11 9.22D-07. 3 vectors produced by pass 6 Test12= 4.36D-15 2.56D-09 XBig12= 5.83D-15 1.61D-08. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 54.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18775 -10.18748 -10.18748 -10.18693 -10.18693 Alpha occ. eigenvalues -- -10.18667 -0.84632 -0.73984 -0.73982 -0.59749 Alpha occ. eigenvalues -- -0.59747 -0.51854 -0.45927 -0.43811 -0.41726 Alpha occ. eigenvalues -- -0.41724 -0.35939 -0.34027 -0.34026 -0.24631 Alpha occ. eigenvalues -- -0.24629 Alpha virt. eigenvalues -- 0.00361 0.00362 0.09072 0.14466 0.14468 Alpha virt. eigenvalues -- 0.16394 0.18184 0.18185 0.19024 0.30265 Alpha virt. eigenvalues -- 0.30266 0.31914 0.31915 0.47488 0.52737 Alpha virt. eigenvalues -- 0.54903 0.55037 0.56397 0.59252 0.60200 Alpha virt. eigenvalues -- 0.60202 0.60205 0.60208 0.62677 0.62679 Alpha virt. eigenvalues -- 0.66753 0.66753 0.74486 0.83995 0.83996 Alpha virt. eigenvalues -- 0.84107 0.86495 0.86497 0.93902 0.93905 Alpha virt. eigenvalues -- 0.94061 0.95798 1.08261 1.08263 1.14231 Alpha virt. eigenvalues -- 1.14242 1.20099 1.26189 1.39629 1.43634 Alpha virt. eigenvalues -- 1.43636 1.48697 1.48698 1.51541 1.51544 Alpha virt. eigenvalues -- 1.75687 1.78987 1.85724 1.89556 1.97343 Alpha virt. eigenvalues -- 1.97348 2.06598 2.06602 2.15161 2.15168 Alpha virt. eigenvalues -- 2.15440 2.15441 2.30946 2.30951 2.32164 Alpha virt. eigenvalues -- 2.54570 2.54573 2.65691 2.70537 2.70538 Alpha virt. eigenvalues -- 2.72191 2.72194 2.76003 3.01698 3.41012 Alpha virt. eigenvalues -- 4.08519 4.11771 4.11773 4.33032 4.33033 Alpha virt. eigenvalues -- 4.66587 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18775 -10.18748 -10.18748 -10.18693 -10.18693 1 1 C 1S 0.40387 -0.23368 -0.52242 -0.25130 0.51616 2 2S 0.01969 -0.01159 -0.02591 -0.01266 0.02601 3 2PX -0.00005 0.00025 -0.00013 -0.00024 -0.00001 4 2PY 0.00012 0.00012 -0.00002 0.00002 -0.00025 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00253 0.00234 0.00533 0.00501 -0.01033 7 3PX 0.00014 -0.00126 0.00071 0.00161 -0.00024 8 3PY -0.00034 -0.00065 -0.00006 -0.00046 0.00224 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00401 0.00229 0.00505 0.00216 -0.00460 11 4YY -0.00394 0.00223 0.00505 0.00236 -0.00468 12 4ZZ -0.00405 0.00228 0.00509 0.00239 -0.00490 13 4XY -0.00004 -0.00002 0.00003 0.00004 0.00012 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 0.40457 0.33417 -0.46492 -0.32330 -0.47402 17 2S 0.01973 0.01657 -0.02306 -0.01629 -0.02389 18 2PX -0.00013 0.00005 -0.00001 -0.00012 -0.00023 19 2PY 0.00002 0.00024 0.00018 0.00021 -0.00010 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 -0.00337 0.00477 0.00646 0.00949 22 3PX 0.00036 -0.00035 0.00018 0.00118 0.00208 23 3PY -0.00005 -0.00122 -0.00094 -0.00137 0.00055 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00393 -0.00321 0.00449 0.00299 0.00434 26 4YY -0.00402 -0.00325 0.00450 0.00282 0.00418 27 4ZZ -0.00406 -0.00325 0.00453 0.00307 0.00450 28 4XY -0.00001 0.00003 0.00003 0.00008 -0.00010 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 0.40708 0.57139 0.05833 0.57057 -0.04093 32 2S 0.01986 0.02835 0.00289 0.02875 -0.00206 33 2PX -0.00008 0.00005 -0.00023 0.00014 -0.00020 34 2PY -0.00010 0.00001 0.00018 0.00021 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00259 -0.00590 -0.00061 -0.01144 0.00083 37 3PX 0.00021 -0.00036 0.00119 -0.00138 0.00126 38 3PY 0.00028 -0.00021 -0.00097 -0.00196 -0.00075 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00401 -0.00552 -0.00060 -0.00510 0.00026 41 4YY -0.00399 -0.00552 -0.00053 -0.00515 0.00047 42 4ZZ -0.00409 -0.00556 -0.00057 -0.00542 0.00039 43 4XY 0.00005 0.00002 -0.00001 -0.00013 -0.00002 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 0.40399 0.23312 0.52255 -0.25125 0.51631 47 2S 0.01970 0.01156 0.02592 -0.01266 0.02602 48 2PX 0.00005 0.00025 -0.00013 0.00024 0.00001 49 2PY -0.00012 0.00012 -0.00002 -0.00002 0.00025 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00253 -0.00233 -0.00533 0.00502 -0.01033 52 3PX -0.00014 -0.00126 0.00071 -0.00161 0.00024 53 3PY 0.00034 -0.00065 -0.00006 0.00047 -0.00224 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00401 -0.00228 -0.00505 0.00216 -0.00460 56 4YY -0.00394 -0.00222 -0.00505 0.00236 -0.00468 57 4ZZ -0.00406 -0.00227 -0.00509 0.00239 -0.00491 58 4XY -0.00004 0.00002 -0.00003 0.00004 0.00012 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 0.40448 -0.33415 0.46506 -0.32275 -0.47426 62 2S 0.01973 -0.01657 0.02307 -0.01626 -0.02390 63 2PX 0.00013 0.00005 -0.00001 0.00012 0.00023 64 2PY -0.00002 0.00024 0.00018 -0.00021 0.00010 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00254 0.00337 -0.00477 0.00644 0.00950 67 3PX -0.00036 -0.00035 0.00018 -0.00117 -0.00208 68 3PY 0.00005 -0.00122 -0.00094 0.00137 -0.00055 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00393 0.00321 -0.00449 0.00299 0.00434 71 4YY -0.00402 0.00325 -0.00450 0.00282 0.00418 72 4ZZ -0.00406 0.00325 -0.00453 0.00307 0.00451 73 4XY -0.00001 -0.00003 -0.00003 0.00008 -0.00010 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 0.40679 -0.57139 -0.05870 0.57051 -0.04125 77 2S 0.01984 -0.02835 -0.00291 0.02875 -0.00208 78 2PX 0.00008 0.00005 -0.00023 -0.00014 0.00020 79 2PY 0.00010 0.00001 0.00018 -0.00021 -0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00259 0.00590 0.00062 -0.01143 0.00083 82 3PX -0.00021 -0.00036 0.00119 0.00138 -0.00126 83 3PY -0.00028 -0.00021 -0.00097 0.00196 0.00075 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00401 0.00552 0.00060 -0.00510 0.00027 86 4YY -0.00399 0.00552 0.00053 -0.00515 0.00047 87 4ZZ -0.00408 0.00556 0.00057 -0.00542 0.00039 88 4XY 0.00005 -0.00002 0.00001 -0.00013 -0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00019 0.00010 0.00022 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-0.00085 -0.00416 101 102 101 12 H 1S 0.21744 102 2S 0.11353 0.15755 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71118 3 2PX 0.75954 4 2PY 0.75135 5 2PZ 0.56350 6 3S 0.51306 7 3PX 0.17937 8 3PY 0.22104 9 3PZ 0.42844 10 4XX 0.00141 11 4YY 0.01150 12 4ZZ -0.02435 13 4XY 0.01263 14 4XZ 0.00552 15 4YZ 0.00254 16 2 C 1S 1.99188 17 2S 0.71118 18 2PX 0.74987 19 2PY 0.76103 20 2PZ 0.56350 21 3S 0.51304 22 3PX 0.22855 23 3PY 0.17185 24 3PZ 0.42845 25 4XX 0.01421 26 4YY 0.00048 27 4ZZ -0.02435 28 4XY 0.01084 29 4XZ 0.00200 30 4YZ 0.00606 31 3 C 1S 1.99188 32 2S 0.71119 33 2PX 0.75689 34 2PY 0.75398 35 2PZ 0.56350 36 3S 0.51302 37 3PX 0.19267 38 3PY 0.20768 39 3PZ 0.42844 40 4XX 0.00372 41 4YY 0.00736 42 4ZZ -0.02434 43 4XY 0.01445 44 4XZ 0.00456 45 4YZ 0.00349 46 4 C 1S 1.99188 47 2S 0.71118 48 2PX 0.75951 49 2PY 0.75137 50 2PZ 0.56350 51 3S 0.51306 52 3PX 0.17939 53 3PY 0.22102 54 3PZ 0.42844 55 4XX 0.00140 56 4YY 0.01150 57 4ZZ -0.02435 58 4XY 0.01262 59 4XZ 0.00552 60 4YZ 0.00254 61 5 C 1S 1.99188 62 2S 0.71118 63 2PX 0.74988 64 2PY 0.76102 65 2PZ 0.56350 66 3S 0.51304 67 3PX 0.22854 68 3PY 0.17186 69 3PZ 0.42845 70 4XX 0.01421 71 4YY 0.00048 72 4ZZ -0.02435 73 4XY 0.01084 74 4XZ 0.00200 75 4YZ 0.00606 76 6 C 1S 1.99188 77 2S 0.71119 78 2PX 0.75692 79 2PY 0.75395 80 2PZ 0.56350 81 3S 0.51302 82 3PX 0.19264 83 3PY 0.20770 84 3PZ 0.42844 85 4XX 0.00372 86 4YY 0.00735 87 4ZZ -0.02434 88 4XY 0.01445 89 4XZ 0.00457 90 4YZ 0.00349 91 7 H 1S 0.53360 92 2S 0.33785 93 8 H 1S 0.53360 94 2S 0.33785 95 9 H 1S 0.53360 96 2S 0.33785 97 10 H 1S 0.53360 98 2S 0.33785 99 11 H 1S 0.53360 100 2S 0.33785 101 12 H 1S 0.53360 102 2S 0.33785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848916 0.551475 -0.031956 -0.040916 -0.031950 0.551519 2 C 0.551475 4.848876 0.551540 -0.031950 -0.040900 -0.031953 3 C -0.031956 0.551540 4.848831 0.551438 -0.031953 -0.040912 4 C -0.040916 -0.031950 0.551438 4.848916 0.551556 -0.031956 5 C -0.031950 -0.040900 -0.031953 0.551556 4.848876 0.551460 6 C 0.551519 -0.031953 -0.040912 -0.031956 0.551460 4.848830 7 H 0.358896 -0.043770 0.004785 0.000579 0.004783 -0.043767 8 H -0.043771 0.358896 -0.043765 0.004783 0.000578 0.004784 9 H 0.004784 -0.043776 0.358883 -0.043771 0.004783 0.000579 10 H 0.000578 0.004783 -0.043767 0.358896 -0.043770 0.004785 11 H 0.004783 0.000578 0.004784 -0.043771 0.358896 -0.043765 12 H -0.043771 0.004783 0.000579 0.004784 -0.043776 0.358883 7 8 9 10 11 12 1 C 0.358896 -0.043771 0.004784 0.000578 0.004783 -0.043771 2 C -0.043770 0.358896 -0.043776 0.004783 0.000578 0.004783 3 C 0.004785 -0.043765 0.358883 -0.043767 0.004784 0.000579 4 C 0.000579 0.004783 -0.043771 0.358896 -0.043771 0.004784 5 C 0.004783 0.000578 0.004783 -0.043770 0.358896 -0.043776 6 C -0.043767 0.004784 0.000579 0.004785 -0.043765 0.358883 7 H 0.602039 -0.005874 -0.000182 0.000016 -0.000182 -0.005869 8 H -0.005874 0.602029 -0.005869 -0.000182 0.000016 -0.000182 9 H -0.000182 -0.005869 0.602049 -0.005869 -0.000182 0.000016 10 H 0.000016 -0.000182 -0.005869 0.602039 -0.005874 -0.000182 11 H -0.000182 0.000016 -0.000182 -0.005874 0.602029 -0.005869 12 H -0.005869 -0.000182 0.000016 -0.000182 -0.005869 0.602049 Mulliken atomic charges: 1 1 C -0.128588 2 C -0.128583 3 C -0.128487 4 C -0.128588 5 C -0.128583 6 C -0.128486 7 H 0.128547 8 H 0.128556 9 H 0.128555 10 H 0.128547 11 H 0.128556 12 H 0.128555 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000041 2 C -0.000027 3 C 0.000068 4 C -0.000041 5 C -0.000028 6 C 0.000069 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.013494 2 C -0.013532 3 C -0.013672 4 C -0.013495 5 C -0.013532 6 C -0.013673 7 H 0.013561 8 H 0.013581 9 H 0.013557 10 H 0.013561 11 H 0.013581 12 H 0.013557 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000067 2 C 0.000049 3 C -0.000116 4 C 0.000066 5 C 0.000049 6 C -0.000115 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 458.3267 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= -31.4026 YY= -31.4035 ZZ= -38.6012 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3998 YY= 2.3990 ZZ= -4.7987 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0014 ZZZ= 0.0000 XYY= -0.0006 XXY= 0.0014 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.1756 YYYY= -270.1614 ZZZZ= -40.0524 XXXY= -0.0020 XXXZ= 0.0000 YYYX= 0.0008 YYYZ= 0.0002 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.0550 XXZZ= -60.3754 YYZZ= -60.3715 XXYZ= 0.0002 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 2.031844615632D+02 E-N=-9.437060821844D+02 KE= 2.299253494535D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187748 15.870111 2 O -10.187485 15.875164 3 O -10.187481 15.875162 4 O -10.186933 15.884880 5 O -10.186929 15.884881 6 O -10.186665 15.893083 7 O -0.846323 1.487350 8 O -0.739838 1.600350 9 O -0.739818 1.600307 10 O -0.597489 1.460805 11 O -0.597474 1.460785 12 O -0.518537 0.939178 13 O -0.459269 1.301332 14 O -0.438107 1.446828 15 O -0.417261 1.214479 16 O -0.417238 1.214521 17 O -0.359395 0.932912 18 O -0.340269 1.391818 19 O -0.340262 1.391815 20 O -0.246307 1.118450 21 O -0.246287 1.118465 22 V 0.003611 1.354012 23 V 0.003624 1.353992 24 V 0.090724 0.910631 25 V 0.144663 0.958615 26 V 0.144676 0.958638 27 V 0.163944 1.646497 28 V 0.181835 1.210566 29 V 0.181846 1.210519 30 V 0.190241 1.133424 31 V 0.302646 1.488710 32 V 0.302664 1.488647 33 V 0.319136 1.528050 34 V 0.319150 1.527945 35 V 0.474880 1.460652 36 V 0.527374 1.995131 37 V 0.549033 2.924675 38 V 0.550368 1.682338 39 V 0.563973 1.931742 40 V 0.592523 1.509165 41 V 0.601998 2.038298 42 V 0.602019 2.038321 43 V 0.602047 2.474868 44 V 0.602077 2.475051 45 V 0.626766 1.982387 46 V 0.626794 1.982488 47 V 0.667531 2.198838 48 V 0.667533 2.198854 49 V 0.744862 2.234474 50 V 0.839953 2.745415 51 V 0.839959 2.745446 52 V 0.841075 3.031644 53 V 0.864950 2.492281 54 V 0.864975 2.492360 55 V 0.939024 2.473290 56 V 0.939051 2.473228 57 V 0.940612 2.623402 58 V 0.957980 2.940371 59 V 1.082609 2.076588 60 V 1.082635 2.076653 61 V 1.142313 2.287549 62 V 1.142424 2.287625 63 V 1.200992 2.371840 64 V 1.261888 2.396272 65 V 1.396286 2.527647 66 V 1.436335 2.501375 67 V 1.436357 2.501364 68 V 1.486966 2.663833 69 V 1.486983 2.663850 70 V 1.515414 2.689411 71 V 1.515442 2.689429 72 V 1.756873 2.925832 73 V 1.789872 3.160158 74 V 1.857242 3.215401 75 V 1.895561 3.027855 76 V 1.973432 3.483576 77 V 1.973476 3.483625 78 V 2.065977 3.656478 79 V 2.066022 3.656495 80 V 2.151611 3.335995 81 V 2.151677 3.336079 82 V 2.154398 3.549720 83 V 2.154410 3.549714 84 V 2.309457 3.556692 85 V 2.309513 3.556754 86 V 2.321641 3.530547 87 V 2.545702 4.052045 88 V 2.545733 4.052299 89 V 2.656906 3.925193 90 V 2.705367 4.448827 91 V 2.705377 4.448653 92 V 2.721914 4.545933 93 V 2.721942 4.546068 94 V 2.760029 4.169314 95 V 3.016982 4.938822 96 V 3.410121 5.218020 97 V 4.085189 10.187052 98 V 4.117708 10.196419 99 V 4.117730 10.196456 100 V 4.330319 10.128025 101 V 4.330333 10.128027 102 V 4.665874 10.388529 Total kinetic energy from orbitals= 2.299253494535D+02 Exact polarizability: 71.297 0.000 71.297 0.000 0.000 20.962 Approx polarizability: 118.417 0.002 118.413 0.000 0.000 31.038 ******************************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: Title Card Required Storage needed: 31758 in NPA, 42081 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04041 2 C 1 S Val( 2S) 0.96312 -0.16524 3 C 1 S Ryd( 3S) 0.00055 1.23671 4 C 1 S Ryd( 4S) 0.00003 3.97639 5 C 1 px Val( 2p) 1.08350 -0.03238 6 C 1 px Ryd( 3p) 0.00454 0.75939 7 C 1 py Val( 2p) 1.17718 -0.04592 8 C 1 py Ryd( 3p) 0.00511 1.06253 9 C 1 pz Val( 2p) 0.99856 -0.09667 10 C 1 pz Ryd( 3p) 0.00061 0.62628 11 C 1 dxy Ryd( 3d) 0.00075 2.38689 12 C 1 dxz Ryd( 3d) 0.00049 1.92907 13 C 1 dyz Ryd( 3d) 0.00034 1.82370 14 C 1 dx2y2 Ryd( 3d) 0.00075 2.38673 15 C 1 dz2 Ryd( 3d) 0.00043 2.27701 16 C 2 S Cor( 1S) 1.99910 -10.04041 17 C 2 S Val( 2S) 0.96312 -0.16524 18 C 2 S Ryd( 3S) 0.00055 1.23689 19 C 2 S Ryd( 4S) 0.00003 3.97620 20 C 2 px Val( 2p) 1.19408 -0.04836 21 C 2 px Ryd( 3p) 0.00522 1.11717 22 C 2 py Val( 2p) 1.06662 -0.02994 23 C 2 py Ryd( 3p) 0.00444 0.70470 24 C 2 pz Val( 2p) 0.99856 -0.09667 25 C 2 pz Ryd( 3p) 0.00061 0.62627 26 C 2 dxy Ryd( 3d) 0.00063 2.39616 27 C 2 dxz Ryd( 3d) 0.00032 1.80472 28 C 2 dyz Ryd( 3d) 0.00052 1.94807 29 C 2 dx2y2 Ryd( 3d) 0.00088 2.37748 30 C 2 dz2 Ryd( 3d) 0.00043 2.27705 31 C 3 S Cor( 1S) 1.99910 -10.04042 32 C 3 S Val( 2S) 0.96313 -0.16525 33 C 3 S Ryd( 3S) 0.00055 1.23670 34 C 3 S Ryd( 4S) 0.00003 3.97642 35 C 3 px Val( 2p) 1.11342 -0.03670 36 C 3 px Ryd( 3p) 0.00472 0.85629 37 C 3 py Val( 2p) 1.14725 -0.04159 38 C 3 py Ryd( 3p) 0.00493 0.96563 39 C 3 pz Val( 2p) 0.99855 -0.09667 40 C 3 pz Ryd( 3p) 0.00061 0.62628 41 C 3 dxy Ryd( 3d) 0.00088 2.37741 42 C 3 dxz Ryd( 3d) 0.00044 1.89535 43 C 3 dyz Ryd( 3d) 0.00039 1.85741 44 C 3 dx2y2 Ryd( 3d) 0.00063 2.39617 45 C 3 dz2 Ryd( 3d) 0.00043 2.27704 46 C 4 S Cor( 1S) 1.99910 -10.04041 47 C 4 S Val( 2S) 0.96312 -0.16524 48 C 4 S Ryd( 3S) 0.00055 1.23671 49 C 4 S Ryd( 4S) 0.00003 3.97639 50 C 4 px Val( 2p) 1.08347 -0.03237 51 C 4 px Ryd( 3p) 0.00454 0.75934 52 C 4 py Val( 2p) 1.17721 -0.04592 53 C 4 py Ryd( 3p) 0.00511 1.06258 54 C 4 pz Val( 2p) 0.99856 -0.09667 55 C 4 pz Ryd( 3p) 0.00061 0.62628 56 C 4 dxy Ryd( 3d) 0.00075 2.38687 57 C 4 dxz Ryd( 3d) 0.00049 1.92904 58 C 4 dyz Ryd( 3d) 0.00034 1.82373 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.38674 60 C 4 dz2 Ryd( 3d) 0.00043 2.27701 61 C 5 S Cor( 1S) 1.99910 -10.04041 62 C 5 S Val( 2S) 0.96312 -0.16523 63 C 5 S Ryd( 3S) 0.00055 1.23689 64 C 5 S Ryd( 4S) 0.00003 3.97620 65 C 5 px Val( 2p) 1.19410 -0.04836 66 C 5 px Ryd( 3p) 0.00522 1.11719 67 C 5 py Val( 2p) 1.06661 -0.02994 68 C 5 py Ryd( 3p) 0.00444 0.70468 69 C 5 pz Val( 2p) 0.99856 -0.09667 70 C 5 pz Ryd( 3p) 0.00061 0.62627 71 C 5 dxy Ryd( 3d) 0.00063 2.39616 72 C 5 dxz Ryd( 3d) 0.00032 1.80473 73 C 5 dyz Ryd( 3d) 0.00052 1.94806 74 C 5 dx2y2 Ryd( 3d) 0.00088 2.37748 75 C 5 dz2 Ryd( 3d) 0.00043 2.27705 76 C 6 S Cor( 1S) 1.99910 -10.04042 77 C 6 S Val( 2S) 0.96313 -0.16525 78 C 6 S Ryd( 3S) 0.00055 1.23670 79 C 6 S Ryd( 4S) 0.00003 3.97642 80 C 6 px Val( 2p) 1.11346 -0.03670 81 C 6 px Ryd( 3p) 0.00473 0.85636 82 C 6 py Val( 2p) 1.14720 -0.04158 83 C 6 py Ryd( 3p) 0.00493 0.96556 84 C 6 pz Val( 2p) 0.99855 -0.09667 85 C 6 pz Ryd( 3p) 0.00061 0.62628 86 C 6 dxy Ryd( 3d) 0.00088 2.37741 87 C 6 dxz Ryd( 3d) 0.00044 1.89539 88 C 6 dyz Ryd( 3d) 0.00039 1.85737 89 C 6 dx2y2 Ryd( 3d) 0.00063 2.39617 90 C 6 dz2 Ryd( 3d) 0.00043 2.27704 91 H 7 S Val( 1S) 0.76406 0.09763 92 H 7 S Ryd( 2S) 0.00087 0.56896 93 H 8 S Val( 1S) 0.76405 0.09763 94 H 8 S Ryd( 2S) 0.00087 0.56894 95 H 9 S Val( 1S) 0.76406 0.09763 96 H 9 S Ryd( 2S) 0.00087 0.56896 97 H 10 S Val( 1S) 0.76406 0.09763 98 H 10 S Ryd( 2S) 0.00087 0.56896 99 H 11 S Val( 1S) 0.76405 0.09763 100 H 11 S Ryd( 2S) 0.00087 0.56894 101 H 12 S Val( 1S) 0.76406 0.09763 102 H 12 S Ryd( 2S) 0.00087 0.56896 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23508 1.99910 4.22237 0.01362 6.23508 C 2 -0.23510 1.99910 4.22238 0.01362 6.23510 C 3 -0.23506 1.99910 4.22234 0.01362 6.23506 C 4 -0.23508 1.99910 4.22237 0.01362 6.23508 C 5 -0.23510 1.99910 4.22238 0.01362 6.23510 C 6 -0.23506 1.99910 4.22234 0.01362 6.23506 H 7 0.23508 0.00000 0.76406 0.00087 0.76492 H 8 0.23508 0.00000 0.76405 0.00087 0.76492 H 9 0.23508 0.00000 0.76406 0.00087 0.76492 H 10 0.23508 0.00000 0.76406 0.00087 0.76492 H 11 0.23508 0.00000 0.76405 0.00087 0.76492 H 12 0.23508 0.00000 0.76406 0.00087 0.76492 ======================================================================= * Total * 0.00000 11.99457 29.91851 0.08691 42.00000 Natural Population -------------------------------------------------------- Core 11.99457 ( 99.9548% of 12) Valence 29.91851 ( 99.7284% of 30) Natural Minimal Basis 41.91309 ( 99.7931% of 42) Natural Rydberg Basis 0.08691 ( 0.2069% 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 38.77668 3.22332 6 12 0 3 3 3 0.44 2(2) 1.90 38.77668 3.22332 6 12 0 3 3 3 0.44 3(1) 1.80 38.77668 3.22332 6 12 0 3 3 3 0.44 4(2) 1.80 38.77668 3.22332 6 12 0 3 3 3 0.44 5(1) 1.70 38.77668 3.22332 6 12 0 3 3 3 0.44 6(2) 1.70 38.77668 3.22332 6 12 0 3 3 3 0.44 7(1) 1.60 40.77568 1.22432 6 15 0 0 0 3 0.44 8(2) 1.60 40.77513 1.22487 6 15 0 0 0 3 0.44 9(3) 1.60 40.10919 1.89081 6 14 0 1 1 3 0.44 10(4) 1.60 40.77568 1.22432 6 15 0 0 0 3 0.44 11(1) 1.50 40.77568 1.22432 6 15 0 0 0 3 0.44 12(2) 1.50 40.77513 1.22487 6 15 0 0 0 3 0.44 13(3) 1.50 40.10919 1.89081 6 14 0 1 1 3 0.44 14(4) 1.50 40.77568 1.22432 6 15 0 0 0 3 0.44 15(1) 1.60 40.77568 1.22432 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99459 ( 99.955% of 12) Valence Lewis 28.78109 ( 95.937% of 30) ================== ============================ Total Lewis 40.77568 ( 97.085% of 42) ----------------------------------------------------- Valence non-Lewis 1.16498 ( 2.774% of 42) Rydberg non-Lewis 0.05934 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.22432 ( 2.915% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98101) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.5066 -0.0355 -0.6242 0.0062 0.0000 0.0000 0.0152 0.0000 0.0000 -0.0060 -0.0113 ( 50.00%) 0.7071* C 2 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 0.4738 -0.0150 0.6494 0.0327 0.0000 0.0000 0.0162 0.0000 0.0000 -0.0023 -0.0113 2. (1.98101) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 0.5933 -0.0079 0.0007 0.7993 0.0208 -0.0856 0.0294 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0152 -0.0113 ( 50.00%) 0.7071* C 6 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 0.5933 -0.0079 0.0007 -0.7938 -0.0124 0.1266 0.0338 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0162 -0.0113 3. (1.66540) BD ( 2) C 1 - C 6 ( 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 -0.0135 0.0000 0.0156 -0.0123 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 -0.0135 0.0000 -0.0182 -0.0078 0.0000 0.0000 4. (1.98313) BD ( 1) C 1 - H 7 ( 61.85%) 0.7865* C 1 s( 29.54%)p 2.38( 70.40%)d 0.00( 0.05%) -0.0003 0.5434 0.0127 -0.0011 -0.3199 0.0058 0.7756 -0.0140 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0139 -0.0123 ( 38.15%) 0.6176* H 7 s(100.00%) 1.0000 0.0014 5. (1.98101) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 0.5934 -0.0079 0.0007 0.2872 -0.0231 -0.7508 -0.0276 0.0000 0.0000 -0.0128 0.0000 0.0000 -0.0102 -0.0113 ( 50.00%) 0.7071* C 3 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 0.5933 -0.0079 0.0007 -0.3255 -0.0358 0.7350 0.0033 0.0000 0.0000 -0.0101 0.0000 0.0000 -0.0128 -0.0113 6. (1.66542) BD ( 2) C 2 - C 3 ( 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 -0.0135 0.0000 0.0159 -0.0119 0.0000 0.0000 ( 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 -0.0135 0.0000 0.0029 0.0196 0.0000 0.0000 7. (1.98313) BD ( 1) C 2 - H 8 ( 61.85%) 0.7865* C 2 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) 0.0003 -0.5434 -0.0127 0.0011 0.8316 -0.0150 -0.1109 0.0020 0.0000 0.0000 0.0051 0.0000 0.0000 -0.0189 0.0123 ( 38.15%) 0.6176* H 8 s(100.00%) -1.0000 -0.0014 8. (1.98101) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 0.7939 0.0124 -0.1266 -0.0338 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0162 -0.0113 ( 50.00%) 0.7071* C 4 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.7993 -0.0208 0.0856 -0.0294 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0152 -0.0113 9. (1.98313) BD ( 1) C 3 - H 9 ( 61.85%) 0.7865* C 3 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) 0.0003 -0.5434 -0.0127 0.0011 0.5117 -0.0092 0.6648 -0.0120 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0050 0.0123 ( 38.15%) 0.6176* H 9 s(100.00%) -1.0000 -0.0014 10. (1.98101) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 0.5934 -0.0079 0.0007 0.5066 0.0355 0.6241 -0.0062 0.0000 0.0000 0.0152 0.0000 0.0000 -0.0060 -0.0113 ( 50.00%) 0.7071* C 5 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 0.5933 -0.0079 0.0007 -0.4738 0.0150 -0.6494 -0.0327 0.0000 0.0000 0.0162 0.0000 0.0000 -0.0023 -0.0113 11. (1.66544) BD ( 2) C 4 - C 5 ( 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 -0.0135 0.0000 0.0024 0.0197 0.0000 0.0000 ( 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 -0.0135 0.0000 -0.0184 -0.0073 0.0000 0.0000 12. (1.98313) BD ( 1) C 4 - H 10 ( 61.85%) 0.7865* C 4 s( 29.54%)p 2.38( 70.40%)d 0.00( 0.05%) 0.0003 -0.5434 -0.0127 0.0011 -0.3198 0.0058 0.7756 -0.0140 0.0000 0.0000 0.0138 0.0000 0.0000 0.0139 0.0123 ( 38.15%) 0.6176* H 10 s(100.00%) -1.0000 -0.0014 13. (1.98101) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.2872 0.0231 0.7508 0.0276 0.0000 0.0000 -0.0128 0.0000 0.0000 -0.0102 -0.0113 ( 50.00%) 0.7071* C 6 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 0.3255 0.0358 -0.7350 -0.0033 0.0000 0.0000 -0.0101 0.0000 0.0000 -0.0128 -0.0113 14. (1.98313) BD ( 1) C 5 - H 11 ( 61.85%) 0.7865* C 5 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) -0.0003 0.5434 0.0127 -0.0011 0.8316 -0.0150 -0.1108 0.0020 0.0000 0.0000 -0.0051 0.0000 0.0000 0.0189 -0.0123 ( 38.15%) 0.6176* H 11 s(100.00%) 1.0000 0.0014 15. (1.98313) BD ( 1) C 6 - H 12 ( 61.85%) 0.7865* C 6 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) -0.0003 0.5434 0.0127 -0.0011 0.5118 -0.0092 0.6647 -0.0120 0.0000 0.0000 0.0190 0.0000 0.0000 -0.0050 -0.0123 ( 38.15%) 0.6176* H 12 s(100.00%) 1.0000 0.0014 16. (1.99910) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99910) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99910) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99910) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00485) RY*( 1) C 1 s( 0.45%)p99.99( 92.11%)d16.44( 7.43%) 0.0000 -0.0124 0.0642 0.0157 -0.0119 -0.3658 0.0289 0.8868 0.0000 0.0000 0.1907 0.0000 0.0000 0.1919 0.0338 23. (0.00276) RY*( 2) C 1 s( 0.00%)p 1.00( 98.36%)d 0.02( 1.64%) 0.0000 0.0000 0.0000 0.0000 -0.0369 0.9161 -0.0152 0.3779 0.0000 0.0001 0.0909 0.0000 0.0000 -0.0903 0.0000 24. (0.00062) RY*( 3) C 1 s( 0.00%)p 1.00( 1.39%)d70.97( 98.61%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.1175 0.0000 0.9331 0.3397 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.31%)d 0.15( 12.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0080 0.9344 0.0000 0.0120 -0.3561 0.0000 0.0000 26. (0.00022) RY*( 5) C 1 s( 96.36%)p 0.00( 0.07%)d 0.04( 3.57%) 0.0000 0.0029 0.9742 0.1210 0.0078 0.0061 -0.0188 -0.0150 0.0000 0.0000 -0.1291 -0.0001 0.0000 -0.1307 0.0438 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.69%)d58.32( 98.31%) 0.0000 0.0000 0.0006 0.0000 -0.0245 0.1175 -0.0101 0.0484 0.0000 0.0000 -0.7033 0.0000 0.0000 0.6989 0.0000 28. (0.00005) RY*( 7) C 1 s( 55.80%)p 0.00( 0.15%)d 0.79( 44.06%) 29. (0.00001) RY*( 8) C 1 s( 5.52%)p 1.39( 7.69%)d15.73( 86.79%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 31. (0.00001) RY*(10) C 1 s( 41.91%)p 0.00( 0.03%)d 1.39( 58.06%) 32. (0.00485) RY*( 1) C 2 s( 0.45%)p99.99( 92.11%)d16.48( 7.44%) 0.0000 -0.0124 0.0641 0.0157 -0.0309 -0.9508 0.0041 0.1268 0.0000 0.0000 0.0709 0.0000 0.0000 -0.2611 0.0338 33. (0.00276) RY*( 2) C 2 s( 0.00%)p 1.00( 98.36%)d 0.02( 1.64%) 0.0000 0.0000 0.0000 0.0000 -0.0053 0.1309 -0.0396 0.9823 0.0000 0.0000 -0.1236 0.0000 0.0000 -0.0335 0.0000 34. (0.00062) RY*( 3) C 2 s( 0.00%)p 1.00( 1.39%)d70.75( 98.61%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 -0.1177 0.0000 0.0896 0.9890 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.30%)d 0.15( 12.70%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.9343 0.0000 0.3473 0.0797 0.0000 0.0000 36. (0.00022) RY*( 5) C 2 s( 96.36%)p 0.00( 0.07%)d 0.04( 3.57%) 0.0000 0.0029 0.9741 0.1210 0.0202 0.0160 -0.0027 -0.0021 0.0000 0.0001 -0.0478 0.0001 0.0001 0.1775 0.0438 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.69%)d58.34( 98.31%) 0.0000 0.0000 0.0004 0.0000 0.0035 -0.0168 0.0263 -0.1260 0.0000 0.0000 -0.9570 -0.0001 0.0000 -0.2595 0.0001 38. (0.00005) RY*( 7) C 2 s( 55.80%)p 0.00( 0.15%)d 0.79( 44.05%) 39. (0.00001) RY*( 8) C 2 s( 5.53%)p 1.39( 7.69%)d15.70( 86.78%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 41. (0.00001) RY*(10) C 2 s( 41.89%)p 0.00( 0.03%)d 1.39( 58.07%) 42. (0.00485) RY*( 1) C 3 s( 0.45%)p99.99( 92.11%)d16.42( 7.43%) 0.0000 -0.0124 0.0642 0.0157 -0.0191 -0.5850 -0.0247 -0.7602 0.0000 0.0000 -0.2615 0.0000 0.0000 0.0692 0.0338 43. (0.00276) RY*( 2) C 3 s( 0.00%)p 1.00( 98.36%)d 0.02( 1.64%) 0.0000 0.0000 0.0001 0.0000 -0.0317 0.7853 0.0244 -0.6044 0.0000 0.0000 -0.0327 0.0000 0.0000 -0.1239 0.0000 44. (0.00062) RY*( 3) C 3 s( 0.00%)p 1.00( 1.40%)d70.36( 98.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 -0.1181 0.0000 0.7606 -0.6384 0.0001 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.30%)d 0.15( 12.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.9343 0.0000 0.3027 0.1880 0.0000 -0.0001 46. (0.00022) RY*( 5) C 3 s( 96.36%)p 0.00( 0.07%)d 0.04( 3.57%) 0.0000 0.0029 0.9742 0.1209 0.0124 0.0099 0.0162 0.0128 0.0000 0.0000 0.1779 0.0000 0.0000 -0.0463 0.0437 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.69%)d58.32( 98.31%) 0.0000 0.0000 0.0007 0.0002 0.0210 -0.1007 -0.0162 0.0775 0.0000 0.0000 -0.2535 0.0000 -0.0001 -0.9586 0.0001 48. (0.00005) RY*( 7) C 3 s( 55.78%)p 0.00( 0.15%)d 0.79( 44.07%) 49. (0.00001) RY*( 8) C 3 s( 5.53%)p 1.39( 7.69%)d15.69( 86.78%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 51. (0.00001) RY*(10) C 3 s( 41.91%)p 0.00( 0.03%)d 1.39( 58.06%) 52. (0.00485) RY*( 1) C 4 s( 0.45%)p99.99( 92.11%)d16.44( 7.43%) 0.0000 -0.0124 0.0642 0.0157 0.0119 0.3656 -0.0289 -0.8869 0.0000 0.0000 0.1907 0.0000 0.0000 0.1919 0.0338 53. (0.00276) RY*( 2) C 4 s( 0.00%)p 1.00( 98.36%)d 0.02( 1.64%) 0.0000 0.0000 0.0002 0.0000 0.0369 -0.9162 0.0152 -0.3777 0.0000 0.0001 0.0908 0.0000 0.0000 -0.0904 0.0000 54. (0.00062) RY*( 3) C 4 s( 0.00%)p 1.00( 1.40%)d70.59( 98.60%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.1179 0.0000 0.9012 0.4169 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.30%)d 0.15( 12.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0080 0.9343 0.0000 -0.2428 0.2609 0.0000 0.0000 56. (0.00022) RY*( 5) C 4 s( 96.36%)p 0.00( 0.07%)d 0.04( 3.57%) 0.0000 0.0029 0.9742 0.1210 -0.0078 -0.0060 0.0189 0.0151 0.0000 0.0000 -0.1295 0.0001 0.0000 -0.1303 0.0439 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.69%)d58.32( 98.31%) 0.0000 0.0000 -0.0001 0.0004 -0.0245 0.1175 -0.0101 0.0484 0.0000 0.0000 0.7032 0.0000 0.0000 -0.6991 0.0003 58. (0.00005) RY*( 7) C 4 s( 55.80%)p 0.00( 0.15%)d 0.79( 44.06%) 59. (0.00001) RY*( 8) C 4 s( 5.52%)p 1.39( 7.69%)d15.73( 86.79%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 61. (0.00001) RY*(10) C 4 s( 41.90%)p 0.00( 0.03%)d 1.39( 58.06%) 62. (0.00485) RY*( 1) C 5 s( 0.45%)p99.99( 92.11%)d16.48( 7.44%) 0.0000 -0.0124 0.0641 0.0157 0.0309 0.9509 -0.0041 -0.1266 0.0000 0.0000 0.0709 0.0000 0.0000 -0.2611 0.0338 63. (0.00276) RY*( 2) C 5 s( 0.00%)p 1.00( 98.36%)d 0.02( 1.64%) 0.0000 0.0000 0.0002 0.0000 -0.0053 0.1308 -0.0396 0.9823 0.0000 0.0000 0.1236 0.0000 0.0000 0.0336 0.0000 64. (0.00062) RY*( 3) C 5 s( 0.00%)p 1.00( 1.39%)d71.05( 98.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 -0.1175 0.0000 0.1724 0.9780 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.31%)d 0.15( 12.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.9344 0.0000 -0.3144 0.1676 0.0000 0.0000 66. (0.00022) RY*( 5) C 5 s( 96.36%)p 0.00( 0.07%)d 0.04( 3.57%) 0.0000 0.0029 0.9742 0.1210 -0.0202 -0.0160 0.0027 0.0019 0.0000 0.0000 -0.0483 0.0000 0.0000 0.1774 0.0438 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.69%)d58.34( 98.31%) 0.0000 0.0000 0.0001 0.0003 0.0035 -0.0168 0.0263 -0.1260 0.0000 0.0000 0.9569 0.0000 0.0000 0.2598 0.0002 68. (0.00005) RY*( 7) C 5 s( 55.80%)p 0.00( 0.15%)d 0.79( 44.05%) 69. (0.00001) RY*( 8) C 5 s( 5.47%)p 1.41( 7.70%)d15.89( 86.84%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 71. (0.00001) RY*(10) C 5 s( 41.96%)p 0.00( 0.03%)d 1.38( 58.01%) 72. (0.00485) RY*( 1) C 6 s( 0.45%)p99.99( 92.11%)d16.42( 7.43%) 0.0000 -0.0124 0.0642 0.0157 0.0190 0.5852 0.0247 0.7601 0.0000 0.0000 -0.2615 0.0000 0.0000 0.0692 0.0338 73. (0.00276) RY*( 2) C 6 s( 0.00%)p 1.00( 98.36%)d 0.02( 1.64%) 0.0000 0.0000 0.0001 0.0000 -0.0317 0.7852 0.0244 -0.6045 0.0000 0.0000 0.0328 0.0000 0.0000 0.1238 0.0000 74. (0.00062) RY*( 3) C 6 s( 0.00%)p 1.00( 1.39%)d71.10( 98.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 -0.1174 0.0000 0.8116 -0.5722 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.31%)d 0.15( 12.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.9344 0.0000 -0.1048 -0.3404 0.0000 0.0000 76. (0.00022) RY*( 5) C 6 s( 96.36%)p 0.00( 0.07%)d 0.04( 3.57%) 0.0000 0.0029 0.9742 0.1209 -0.0124 -0.0100 -0.0162 -0.0128 0.0000 0.0000 0.1777 0.0000 0.0000 -0.0469 0.0437 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.69%)d58.32( 98.31%) 0.0000 0.0000 0.0002 -0.0002 -0.0210 0.1007 0.0162 -0.0776 0.0000 0.0000 -0.2537 0.0000 0.0001 -0.9585 -0.0002 78. (0.00005) RY*( 7) C 6 s( 55.78%)p 0.00( 0.15%)d 0.79( 44.07%) 79. (0.00001) RY*( 8) C 6 s( 5.53%)p 1.39( 7.69%)d15.69( 86.78%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 81. (0.00001) RY*(10) C 6 s( 41.91%)p 0.00( 0.03%)d 1.39( 58.06%) 82. (0.00087) RY*( 1) H 7 s(100.00%) -0.0014 1.0000 83. (0.00087) RY*( 1) H 8 s(100.00%) -0.0014 1.0000 84. (0.00087) RY*( 1) H 9 s(100.00%) -0.0014 1.0000 85. (0.00087) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 86. (0.00087) RY*( 1) H 11 s(100.00%) -0.0014 1.0000 87. (0.00087) RY*( 1) H 12 s(100.00%) -0.0014 1.0000 88. (0.01568) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 -0.5933 0.0078 -0.0007 0.5066 0.0355 0.6242 -0.0062 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0060 0.0113 ( 50.00%) -0.7071* C 2 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 -0.5933 0.0078 -0.0007 -0.4738 0.0150 -0.6494 -0.0327 0.0000 0.0000 -0.0162 0.0000 0.0000 0.0023 0.0113 89. (0.01568) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 -0.5933 0.0079 -0.0007 -0.7993 -0.0208 0.0856 -0.0294 0.0000 0.0000 0.0061 0.0000 0.0000 -0.0152 0.0113 ( 50.00%) -0.7071* C 6 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 -0.5933 0.0079 -0.0007 0.7938 0.0124 -0.1266 -0.0338 0.0000 0.0000 0.0024 0.0000 0.0000 -0.0162 0.0113 90. (0.33256) BD*( 2) C 1 - C 6 ( 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 0.0135 0.0000 -0.0156 0.0123 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 0.0135 0.0000 0.0182 0.0078 0.0000 0.0000 91. (0.01221) BD*( 1) C 1 - H 7 ( 38.15%) 0.6176* C 1 s( 29.54%)p 2.38( 70.40%)d 0.00( 0.05%) 0.0003 -0.5434 -0.0127 0.0011 0.3199 -0.0058 -0.7756 0.0140 0.0000 0.0000 0.0138 0.0000 0.0000 0.0139 0.0123 ( 61.85%) -0.7865* H 7 s(100.00%) -1.0000 -0.0014 92. (0.01568) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 -0.5934 0.0079 -0.0007 -0.2872 0.0231 0.7508 0.0276 0.0000 0.0000 0.0128 0.0000 0.0000 0.0102 0.0113 ( 50.00%) -0.7071* C 3 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 -0.5933 0.0079 -0.0007 0.3255 0.0358 -0.7350 -0.0033 0.0000 0.0000 0.0101 0.0000 0.0000 0.0128 0.0113 93. (0.33254) BD*( 2) C 2 - C 3 ( 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 0.0135 0.0000 -0.0159 0.0119 0.0000 0.0000 ( 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 0.0135 0.0000 -0.0029 -0.0196 0.0000 0.0000 94. (0.01222) BD*( 1) C 2 - H 8 ( 38.15%) 0.6176* C 2 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) -0.0003 0.5434 0.0127 -0.0011 -0.8316 0.0150 0.1109 -0.0020 0.0000 0.0000 -0.0051 0.0000 0.0000 0.0189 -0.0123 ( 61.85%) -0.7865* H 8 s(100.00%) 1.0000 0.0014 95. (0.01568) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 0.7939 0.0124 -0.1266 -0.0338 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0162 -0.0113 ( 50.00%) -0.7071* C 4 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.7993 -0.0208 0.0856 -0.0294 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0152 -0.0113 96. (0.01221) BD*( 1) C 3 - H 9 ( 38.15%) 0.6176* C 3 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) -0.0003 0.5434 0.0127 -0.0011 -0.5117 0.0092 -0.6648 0.0120 0.0000 0.0000 0.0190 0.0000 0.0000 -0.0050 -0.0123 ( 61.85%) -0.7865* H 9 s(100.00%) 1.0000 0.0014 97. (0.01568) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 -0.5934 0.0079 -0.0007 -0.5066 -0.0355 -0.6241 0.0062 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0060 0.0113 ( 50.00%) -0.7071* C 5 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 -0.5933 0.0079 -0.0007 0.4738 -0.0150 0.6494 0.0327 0.0000 0.0000 -0.0162 0.0000 0.0000 0.0023 0.0113 98. (0.33253) BD*( 2) C 4 - C 5 ( 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 -0.0135 0.0000 0.0024 0.0197 0.0000 0.0000 ( 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 -0.0135 0.0000 -0.0184 -0.0073 0.0000 0.0000 99. (0.01221) BD*( 1) C 4 - H 10 ( 38.15%) 0.6176* C 4 s( 29.54%)p 2.38( 70.40%)d 0.00( 0.05%) -0.0003 0.5434 0.0127 -0.0011 0.3198 -0.0058 -0.7756 0.0140 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0139 -0.0123 ( 61.85%) -0.7865* H 10 s(100.00%) 1.0000 0.0014 100. (0.01568) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 -0.5933 0.0078 -0.0007 0.2872 -0.0231 -0.7508 -0.0276 0.0000 0.0000 0.0128 0.0000 0.0000 0.0102 0.0113 ( 50.00%) -0.7071* C 6 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 -0.5933 0.0078 -0.0007 -0.3255 -0.0358 0.7350 0.0033 0.0000 0.0000 0.0101 0.0000 0.0000 0.0128 0.0113 101. (0.01222) BD*( 1) C 5 - H 11 ( 38.15%) 0.6176* C 5 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) 0.0003 -0.5434 -0.0127 0.0011 -0.8316 0.0150 0.1108 -0.0020 0.0000 0.0000 0.0051 0.0000 0.0000 -0.0189 0.0123 ( 61.85%) -0.7865* H 11 s(100.00%) -1.0000 -0.0014 102. (0.01221) BD*( 1) C 6 - H 12 ( 38.15%) 0.6176* C 6 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) 0.0003 -0.5434 -0.0127 0.0011 -0.5118 0.0092 -0.6647 0.0120 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0050 0.0123 ( 61.85%) -0.7865* H 12 s(100.00%) -1.0000 -0.0014 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 90.0 232.4 90.0 228.7 3.7 90.0 56.1 3.7 2. BD ( 1) C 1 - C 6 90.0 352.4 90.0 356.1 3.7 90.0 168.7 3.7 3. BD ( 2) C 1 - C 6 90.0 352.4 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 292.4 90.0 288.7 3.7 90.0 116.1 3.7 6. BD ( 2) C 2 - C 3 90.0 292.4 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 352.4 90.0 348.7 3.7 90.0 176.1 3.7 10. BD ( 1) C 4 - C 5 90.0 52.4 90.0 48.7 3.7 90.0 236.1 3.7 11. BD ( 2) C 4 - C 5 90.0 52.4 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 112.4 90.0 108.7 3.7 90.0 296.1 3.7 90. BD*( 2) C 1 - C 6 90.0 352.4 0.0 0.0 90.0 0.0 0.0 90.0 93. BD*( 2) C 2 - C 3 90.0 292.4 0.0 0.0 90.0 0.0 0.0 90.0 98. BD*( 2) C 4 - C 5 90.0 52.4 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 0.74 1.95 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.42 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.74 1.95 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.42 1.40 0.040 1. BD ( 1) C 1 - C 2 / 89. BD*( 1) C 1 - C 6 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 / 91. BD*( 1) C 1 - H 7 1.11 1.16 0.032 1. BD ( 1) C 1 - C 2 / 92. BD*( 1) C 2 - C 3 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 / 94. BD*( 1) C 2 - H 8 1.11 1.16 0.032 1. BD ( 1) C 1 - C 2 / 96. BD*( 1) C 3 - H 9 2.31 1.16 0.046 1. BD ( 1) C 1 - C 2 /102. BD*( 1) C 6 - H 12 2.31 1.16 0.046 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.74 1.95 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.42 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.74 1.95 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.42 1.40 0.040 2. BD ( 1) C 1 - C 6 / 88. BD*( 1) C 1 - C 2 2.49 1.27 0.050 2. BD ( 1) C 1 - C 6 / 91. BD*( 1) C 1 - H 7 1.11 1.16 0.032 2. BD ( 1) C 1 - C 6 / 94. BD*( 1) C 2 - H 8 2.31 1.16 0.046 2. BD ( 1) C 1 - C 6 /100. BD*( 1) C 5 - C 6 2.49 1.27 0.050 2. BD ( 1) C 1 - C 6 /101. BD*( 1) C 5 - H 11 2.31 1.16 0.046 2. BD ( 1) C 1 - C 6 /102. BD*( 1) C 6 - H 12 1.11 1.16 0.032 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.49 0.99 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.49 0.99 0.038 3. BD ( 2) C 1 - C 6 / 93. BD*( 2) C 2 - C 3 20.42 0.28 0.068 3. BD ( 2) C 1 - C 6 / 98. BD*( 2) C 4 - C 5 20.41 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.12 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.12 1.79 0.040 4. BD ( 1) C 1 - H 7 / 88. BD*( 1) C 1 - C 2 0.77 1.10 0.026 4. BD ( 1) C 1 - H 7 / 89. BD*( 1) C 1 - C 6 0.77 1.10 0.026 4. BD ( 1) C 1 - H 7 / 92. BD*( 1) C 2 - C 3 3.55 1.10 0.056 4. BD ( 1) C 1 - H 7 /100. BD*( 1) C 5 - C 6 3.55 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.74 1.95 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.42 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.74 1.95 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.42 1.40 0.040 5. BD ( 1) C 2 - C 3 / 88. BD*( 1) C 1 - C 2 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 / 91. BD*( 1) C 1 - H 7 2.31 1.16 0.046 5. BD ( 1) C 2 - C 3 / 94. BD*( 1) C 2 - H 8 1.11 1.16 0.032 5. BD ( 1) C 2 - C 3 / 95. BD*( 1) C 3 - C 4 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 / 96. BD*( 1) C 3 - H 9 1.11 1.16 0.032 5. BD ( 1) C 2 - C 3 / 99. BD*( 1) C 4 - H 10 2.31 1.16 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.49 0.99 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.49 0.99 0.038 6. BD ( 2) C 2 - C 3 / 90. BD*( 2) C 1 - C 6 20.42 0.28 0.068 6. BD ( 2) C 2 - C 3 / 98. BD*( 2) C 4 - C 5 20.41 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.12 1.79 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.12 1.79 0.040 7. BD ( 1) C 2 - H 8 / 88. BD*( 1) C 1 - C 2 0.77 1.10 0.026 7. BD ( 1) C 2 - H 8 / 89. BD*( 1) C 1 - C 6 3.55 1.10 0.056 7. BD ( 1) C 2 - H 8 / 92. BD*( 1) C 2 - C 3 0.77 1.10 0.026 7. BD ( 1) C 2 - H 8 / 95. BD*( 1) C 3 - C 4 3.55 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.74 1.95 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.42 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.74 1.95 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.42 1.40 0.040 8. BD ( 1) C 3 - C 4 / 92. BD*( 1) C 2 - C 3 2.49 1.27 0.050 8. BD ( 1) C 3 - C 4 / 94. BD*( 1) C 2 - H 8 2.31 1.16 0.046 8. BD ( 1) C 3 - C 4 / 96. BD*( 1) C 3 - H 9 1.11 1.16 0.032 8. BD ( 1) C 3 - C 4 / 97. BD*( 1) C 4 - C 5 2.49 1.27 0.050 8. BD ( 1) C 3 - C 4 / 99. BD*( 1) C 4 - H 10 1.11 1.16 0.032 8. BD ( 1) C 3 - C 4 /101. BD*( 1) C 5 - H 11 2.31 1.16 0.046 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.12 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.12 1.79 0.040 9. BD ( 1) C 3 - H 9 / 88. BD*( 1) C 1 - C 2 3.55 1.10 0.056 9. BD ( 1) C 3 - H 9 / 92. BD*( 1) C 2 - C 3 0.77 1.10 0.026 9. BD ( 1) C 3 - H 9 / 95. BD*( 1) C 3 - C 4 0.77 1.10 0.026 9. BD ( 1) C 3 - H 9 / 97. BD*( 1) C 4 - C 5 3.55 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.74 1.95 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.42 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.74 1.95 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.42 1.40 0.040 10. BD ( 1) C 4 - C 5 / 95. BD*( 1) C 3 - C 4 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 / 96. BD*( 1) C 3 - H 9 2.31 1.16 0.046 10. BD ( 1) C 4 - C 5 / 99. BD*( 1) C 4 - H 10 1.11 1.16 0.032 10. BD ( 1) C 4 - C 5 /100. BD*( 1) C 5 - C 6 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /101. BD*( 1) C 5 - H 11 1.11 1.16 0.032 10. BD ( 1) C 4 - C 5 /102. BD*( 1) C 6 - H 12 2.31 1.16 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.49 0.99 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.49 0.99 0.038 11. BD ( 2) C 4 - C 5 / 90. BD*( 2) C 1 - C 6 20.42 0.28 0.068 11. BD ( 2) C 4 - C 5 / 93. BD*( 2) C 2 - C 3 20.41 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.12 1.79 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.12 1.79 0.040 12. BD ( 1) C 4 - H 10 / 92. BD*( 1) C 2 - C 3 3.55 1.10 0.056 12. BD ( 1) C 4 - H 10 / 95. BD*( 1) C 3 - C 4 0.77 1.10 0.026 12. BD ( 1) C 4 - H 10 / 97. BD*( 1) C 4 - C 5 0.77 1.10 0.026 12. BD ( 1) C 4 - H 10 /100. BD*( 1) C 5 - C 6 3.55 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.74 1.95 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.42 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.74 1.95 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.42 1.40 0.040 13. BD ( 1) C 5 - C 6 / 89. BD*( 1) C 1 - C 6 2.49 1.27 0.050 13. BD ( 1) C 5 - C 6 / 91. BD*( 1) C 1 - H 7 2.31 1.16 0.046 13. BD ( 1) C 5 - C 6 / 97. BD*( 1) C 4 - C 5 2.49 1.27 0.050 13. BD ( 1) C 5 - C 6 / 99. BD*( 1) C 4 - H 10 2.31 1.16 0.046 13. BD ( 1) C 5 - C 6 /101. BD*( 1) C 5 - H 11 1.11 1.16 0.032 13. BD ( 1) C 5 - C 6 /102. BD*( 1) C 6 - H 12 1.11 1.16 0.032 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.12 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.12 1.79 0.040 14. BD ( 1) C 5 - H 11 / 89. BD*( 1) C 1 - C 6 3.55 1.10 0.056 14. BD ( 1) C 5 - H 11 / 95. BD*( 1) C 3 - C 4 3.55 1.10 0.056 14. BD ( 1) C 5 - H 11 / 97. BD*( 1) C 4 - C 5 0.77 1.10 0.026 14. BD ( 1) C 5 - H 11 /100. BD*( 1) C 5 - C 6 0.77 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.12 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.12 1.79 0.040 15. BD ( 1) C 6 - H 12 / 88. BD*( 1) C 1 - C 2 3.55 1.10 0.056 15. BD ( 1) C 6 - H 12 / 89. BD*( 1) C 1 - C 6 0.77 1.10 0.026 15. BD ( 1) C 6 - H 12 / 97. BD*( 1) C 4 - C 5 3.55 1.10 0.056 15. BD ( 1) C 6 - H 12 /100. BD*( 1) C 5 - C 6 0.77 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.63 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.63 10.76 0.118 16. CR ( 1) C 1 / 92. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 / 94. BD*( 1) C 2 - H 8 0.66 10.52 0.075 16. CR ( 1) C 1 /100. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /102. BD*( 1) C 6 - H 12 0.66 10.52 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.63 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.63 10.76 0.118 17. CR ( 1) C 2 / 89. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 / 91. BD*( 1) C 1 - H 7 0.66 10.52 0.075 17. CR ( 1) C 2 / 95. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 / 96. BD*( 1) C 3 - H 9 0.66 10.52 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.63 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.63 10.76 0.118 18. CR ( 1) C 3 / 88. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 / 94. BD*( 1) C 2 - H 8 0.66 10.52 0.075 18. CR ( 1) C 3 / 97. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 / 99. BD*( 1) C 4 - H 10 0.66 10.52 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.63 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.63 10.76 0.118 19. CR ( 1) C 4 / 92. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 / 96. BD*( 1) C 3 - H 9 0.66 10.52 0.075 19. CR ( 1) C 4 /100. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /101. BD*( 1) C 5 - H 11 0.66 10.52 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.63 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.63 10.76 0.118 20. CR ( 1) C 5 / 89. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 / 95. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 / 99. BD*( 1) C 4 - H 10 0.66 10.52 0.075 20. CR ( 1) C 5 /102. BD*( 1) C 6 - H 12 0.66 10.52 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.63 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.63 10.76 0.118 21. CR ( 1) C 6 / 88. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 / 91. BD*( 1) C 1 - H 7 0.66 10.52 0.075 21. CR ( 1) C 6 / 97. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /101. BD*( 1) C 5 - H 11 0.66 10.52 0.075 90. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.83 0.71 0.079 90. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.83 0.71 0.079 93. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.83 0.71 0.079 93. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.82 0.71 0.079 98. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.82 0.71 0.079 98. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.83 0.71 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98101 -0.68138 92(g),89(g),96(v),102(v) 43(v),73(v),91(g),94(g) 42(v),72(v) 2. BD ( 1) C 1 - C 6 1.98101 -0.68141 88(g),100(g),101(v),94(v) 33(v),63(v),102(g),91(g) 62(v),32(v) 3. BD ( 2) C 1 - C 6 1.66540 -0.23763 93(v),98(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98313 -0.51313 100(v),92(v),72(v),32(v) 89(g),88(g) 5. BD ( 1) C 2 - C 3 1.98101 -0.68144 88(g),95(g),91(v),99(v) 23(v),53(v),94(g),96(g) 52(v),22(v) 6. BD ( 2) C 2 - C 3 1.66542 -0.23764 90(v),98(v),55(v),25(v) 7. BD ( 1) C 2 - H 8 1.98313 -0.51314 89(v),95(v),42(v),22(v) 92(g),88(g) 8. BD ( 1) C 3 - C 4 1.98101 -0.68133 92(g),97(g),94(v),101(v) 63(v),33(v),96(g),99(g) 32(v),62(v) 9. BD ( 1) C 3 - H 9 1.98313 -0.51314 88(v),97(v),32(v),52(v) 92(g),95(g) 10. BD ( 1) C 4 - C 5 1.98101 -0.68145 100(g),95(g),102(v),96(v) 73(v),43(v),99(g),101(g) 72(v),42(v) 11. BD ( 2) C 4 - C 5 1.66544 -0.23765 90(v),93(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98313 -0.51313 100(v),92(v),62(v),42(v) 97(g),95(g) 13. BD ( 1) C 5 - C 6 1.98101 -0.68136 97(g),89(g),99(v),91(v) 53(v),23(v),101(g),102(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98313 -0.51314 95(v),89(v),52(v),72(v) 97(g),100(g) 15. BD ( 1) C 6 - H 12 1.98313 -0.51314 88(v),97(v),22(v),62(v) 89(g),100(g) 16. CR ( 1) C 1 1.99910 -10.04079 73(v),33(v),92(v),100(v) 102(v),94(v) 17. CR ( 1) C 2 1.99910 -10.04078 43(v),23(v),89(v),95(v) 96(v),91(v) 18. CR ( 1) C 3 1.99910 -10.04080 33(v),53(v),88(v),97(v) 94(v),99(v) 19. CR ( 1) C 4 1.99910 -10.04079 63(v),43(v),100(v),92(v) 101(v),96(v) 20. CR ( 1) C 5 1.99910 -10.04078 53(v),73(v),95(v),89(v) 99(v),102(v) 21. CR ( 1) C 6 1.99910 -10.04080 23(v),63(v),88(v),97(v) 91(v),101(v) 22. RY*( 1) C 1 0.00485 1.27245 23. RY*( 2) C 1 0.00276 0.71672 24. RY*( 3) C 1 0.00062 1.93136 25. RY*( 4) C 1 0.00040 0.75128 26. RY*( 5) C 1 0.00022 1.10391 27. RY*( 6) C 1 0.00010 2.36384 28. RY*( 7) C 1 0.00005 3.46451 29. RY*( 8) C 1 0.00001 2.15433 30. RY*( 9) C 1 0.00000 1.69707 31. RY*( 10) C 1 0.00001 2.99168 32. RY*( 1) C 2 0.00485 1.27244 33. RY*( 2) C 2 0.00276 0.71667 34. RY*( 3) C 2 0.00062 1.93130 35. RY*( 4) C 2 0.00040 0.75132 36. RY*( 5) C 2 0.00022 1.10412 37. RY*( 6) C 2 0.00010 2.36390 38. RY*( 7) C 2 0.00005 3.46449 39. RY*( 8) C 2 0.00001 2.15431 40. RY*( 9) C 2 0.00000 1.69710 41. RY*( 10) C 2 0.00001 2.99149 42. RY*( 1) C 3 0.00485 1.27249 43. RY*( 2) C 3 0.00276 0.71667 44. RY*( 3) C 3 0.00062 1.93117 45. RY*( 4) C 3 0.00040 0.75140 46. RY*( 5) C 3 0.00022 1.10410 47. RY*( 6) C 3 0.00010 2.36385 48. RY*( 7) C 3 0.00005 3.46405 49. RY*( 8) C 3 0.00001 2.15439 50. RY*( 9) C 3 0.00000 1.69712 51. RY*( 10) C 3 0.00001 2.99187 52. RY*( 1) C 4 0.00485 1.27245 53. RY*( 2) C 4 0.00276 0.71672 54. RY*( 3) C 4 0.00062 1.93126 55. RY*( 4) C 4 0.00040 0.75138 56. RY*( 5) C 4 0.00022 1.10390 57. RY*( 6) C 4 0.00010 2.36384 58. RY*( 7) C 4 0.00005 3.46451 59. RY*( 8) C 4 0.00001 2.15432 60. RY*( 9) C 4 0.00000 1.69707 61. RY*( 10) C 4 0.00001 2.99168 62. RY*( 1) C 5 0.00485 1.27244 63. RY*( 2) C 5 0.00276 0.71667 64. RY*( 3) C 5 0.00062 1.93138 65. RY*( 4) C 5 0.00040 0.75124 66. RY*( 5) C 5 0.00022 1.10412 67. RY*( 6) C 5 0.00010 2.36390 68. RY*( 7) C 5 0.00005 3.46449 69. RY*( 8) C 5 0.00001 2.15321 70. RY*( 9) C 5 0.00000 1.69710 71. RY*( 10) C 5 0.00001 2.99260 72. RY*( 1) C 6 0.00485 1.27249 73. RY*( 2) C 6 0.00276 0.71667 74. RY*( 3) C 6 0.00062 1.93137 75. RY*( 4) C 6 0.00040 0.75120 76. RY*( 5) C 6 0.00022 1.10410 77. RY*( 6) C 6 0.00010 2.36385 78. RY*( 7) C 6 0.00005 3.46405 79. RY*( 8) C 6 0.00001 2.15439 80. RY*( 9) C 6 0.00000 1.69712 81. RY*( 10) C 6 0.00001 2.99187 82. RY*( 1) H 7 0.00087 0.56822 83. RY*( 1) H 8 0.00087 0.56820 84. RY*( 1) H 9 0.00087 0.56822 85. RY*( 1) H 10 0.00087 0.56822 86. RY*( 1) H 11 0.00087 0.56820 87. RY*( 1) H 12 0.00087 0.56822 88. BD*( 1) C 1 - C 2 0.01568 0.58767 89. BD*( 1) C 1 - C 6 0.01568 0.58773 90. BD*( 2) C 1 - C 6 0.33256 0.04299 93(v),98(v),75(g),25(g) 91. BD*( 1) C 1 - H 7 0.01221 0.48027 92. BD*( 1) C 2 - C 3 0.01568 0.58778 93. BD*( 2) C 2 - C 3 0.33254 0.04300 98(v),90(v),35(g),45(g) 94. BD*( 1) C 2 - H 8 0.01222 0.48026 95. BD*( 1) C 3 - C 4 0.01568 0.58759 96. BD*( 1) C 3 - H 9 0.01221 0.48027 97. BD*( 1) C 4 - C 5 0.01568 0.58781 98. BD*( 2) C 4 - C 5 0.33253 0.04301 93(v),90(v),65(g),55(g) 99. BD*( 1) C 4 - H 10 0.01221 0.48027 100. BD*( 1) C 5 - C 6 0.01568 0.58765 101. BD*( 1) C 5 - H 11 0.01222 0.48026 102. BD*( 1) C 6 - H 12 0.01221 0.48027 ------------------------------- Total Lewis 40.77568 ( 97.0849%) Valence non-Lewis 1.16498 ( 2.7738%) Rydberg non-Lewis 0.05934 ( 0.1413%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.2405 -15.3907 -0.0004 -0.0002 0.0004 4.8576 Low frequencies --- 414.9205 415.1036 621.6558 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 A A A Frequencies -- 414.9205 415.1036 621.6556 Red. masses -- 2.9641 2.9655 6.0854 Frc consts -- 0.3007 0.3011 1.3856 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 -0.14 0.00 0.00 0.20 -0.16 -0.03 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.02 -0.28 0.13 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 -0.22 0.15 0.30 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.20 0.16 0.03 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.02 0.28 -0.13 0.00 6 6 0.00 0.00 -0.10 0.00 0.00 -0.22 -0.15 -0.30 0.00 7 1 0.00 0.00 -0.30 0.00 0.00 0.43 0.19 0.12 0.00 8 1 0.00 0.00 0.52 0.00 0.00 0.05 -0.31 -0.09 0.00 9 1 0.00 0.00 -0.22 0.00 0.00 -0.47 0.27 0.20 0.00 10 1 0.00 0.00 -0.30 0.00 0.00 0.43 -0.19 -0.12 0.00 11 1 0.00 0.00 0.52 0.00 0.00 0.05 0.31 0.09 0.00 12 1 0.00 0.00 -0.22 0.00 0.00 -0.47 -0.27 -0.20 0.00 4 5 6 A A A Frequencies -- 621.8041 695.0745 717.7444 Red. masses -- 6.0847 1.0848 3.9209 Frc consts -- 1.3861 0.3088 1.1901 IR Inten -- 0.0000 77.5312 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.34 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.22 0.10 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.20 0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 0.12 -0.34 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.22 -0.10 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.20 -0.03 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.16 0.32 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.18 -0.21 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.07 0.24 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.16 -0.32 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.18 0.21 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.07 -0.24 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 864.8682 865.2246 969.4617 Red. masses -- 1.2477 1.2477 1.3546 Frc consts -- 0.5499 0.5503 0.7501 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.10 2 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.03 3 6 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 0.07 4 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.10 5 6 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.03 6 6 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.07 7 1 0.00 0.00 0.57 0.00 0.00 0.03 0.00 0.00 0.56 8 1 0.00 0.00 0.31 0.00 0.00 -0.48 0.00 0.00 -0.19 9 1 0.00 0.00 -0.26 0.00 0.00 -0.51 0.00 0.00 -0.37 10 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.56 11 1 0.00 0.00 -0.31 0.00 0.00 0.48 0.00 0.00 -0.19 12 1 0.00 0.00 0.26 0.00 0.00 0.51 0.00 0.00 -0.37 10 11 12 A A A Frequencies -- 969.6333 1011.2366 1019.8489 Red. masses -- 1.3545 1.2187 6.5543 Frc consts -- 0.7503 0.7343 4.0165 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 0.02 0.00 0.00 -0.06 -0.11 0.27 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.29 -0.04 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.06 -0.18 -0.23 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.06 -0.11 0.27 0.00 5 6 0.00 0.00 -0.10 0.00 0.00 -0.06 0.29 -0.04 0.00 6 6 0.00 0.00 0.08 0.00 0.00 0.06 -0.18 -0.23 0.00 7 1 0.00 0.00 -0.11 0.00 0.00 0.40 -0.11 0.27 0.00 8 1 0.00 0.00 0.54 0.00 0.00 -0.40 0.28 -0.04 0.00 9 1 0.00 0.00 -0.43 0.00 0.00 0.40 -0.17 -0.23 0.00 10 1 0.00 0.00 -0.11 0.00 0.00 -0.40 -0.11 0.27 0.00 11 1 0.00 0.00 0.54 0.00 0.00 0.40 0.28 -0.04 0.00 12 1 0.00 0.00 -0.43 0.00 0.00 -0.40 -0.17 -0.23 0.00 13 14 15 A A A Frequencies -- 1020.5146 1068.7286 1069.1326 Red. masses -- 6.0326 1.7029 1.7015 Frc consts -- 3.7017 1.1459 1.1459 IR Inten -- 0.0000 3.2532 3.2647 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.26 0.00 -0.01 -0.11 0.00 -0.09 0.04 0.00 2 6 0.27 -0.04 0.00 0.11 0.02 0.00 0.03 -0.08 0.00 3 6 0.17 0.22 0.00 -0.06 0.06 0.00 0.08 0.09 0.00 4 6 -0.11 0.26 0.00 -0.01 -0.11 0.00 -0.09 0.04 0.00 5 6 -0.27 0.04 0.00 0.11 0.02 0.00 0.03 -0.08 0.00 6 6 -0.17 -0.22 0.00 -0.06 0.06 0.00 0.08 0.09 0.00 7 1 0.11 -0.28 0.00 -0.27 -0.22 0.00 -0.43 -0.09 0.00 8 1 0.30 -0.04 0.00 0.14 0.19 0.00 -0.02 -0.51 0.00 9 1 0.18 0.24 0.00 -0.42 0.34 0.00 0.14 0.05 0.00 10 1 -0.12 0.28 0.00 -0.27 -0.22 0.00 -0.43 -0.09 0.00 11 1 -0.30 0.04 0.00 0.14 0.19 0.00 -0.02 -0.51 0.00 12 1 -0.18 -0.24 0.00 -0.42 0.34 0.00 0.14 0.05 0.00 16 17 18 A A A Frequencies -- 1185.7555 1207.8108 1207.9785 Red. masses -- 1.0810 1.1374 1.1376 Frc consts -- 0.8955 0.9776 0.9781 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.06 0.02 0.00 -0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.06 0.00 3 6 -0.03 0.02 0.00 0.03 -0.03 0.00 0.04 -0.03 0.00 4 6 0.03 0.01 0.00 -0.06 -0.02 0.00 0.01 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.06 0.00 6 6 -0.03 0.02 0.00 -0.03 0.03 0.00 -0.04 0.03 0.00 7 1 0.38 0.16 0.00 0.52 0.22 0.00 -0.10 -0.04 0.00 8 1 -0.05 -0.40 0.00 -0.02 -0.19 0.00 0.07 0.54 0.00 9 1 -0.32 0.25 0.00 0.29 -0.23 0.00 0.35 -0.27 0.00 10 1 0.38 0.16 0.00 -0.52 -0.22 0.00 0.10 0.04 0.00 11 1 -0.05 -0.40 0.00 0.02 0.19 0.00 -0.07 -0.54 0.00 12 1 -0.32 0.25 0.00 -0.29 0.23 0.00 -0.35 0.27 0.00 19 20 21 A A A Frequencies -- 1356.5034 1387.1757 1531.0537 Red. masses -- 6.6436 1.2477 2.0130 Frc consts -- 7.2027 1.4145 2.7802 IR Inten -- 0.0001 0.0000 6.5571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.11 0.00 -0.06 -0.02 0.00 0.06 0.10 0.00 2 6 0.04 0.29 0.00 -0.01 -0.06 0.00 -0.09 -0.04 0.00 3 6 0.23 -0.18 0.00 0.05 -0.04 0.00 0.10 -0.10 0.00 4 6 -0.27 -0.11 0.00 0.06 0.02 0.00 0.06 0.10 0.00 5 6 0.04 0.29 0.00 0.01 0.06 0.00 -0.09 -0.04 0.00 6 6 0.23 -0.18 0.00 -0.05 0.04 0.00 0.10 -0.10 0.00 7 1 0.26 0.11 0.00 0.37 0.15 0.00 -0.36 -0.06 0.00 8 1 -0.04 -0.28 0.00 0.05 0.40 0.00 -0.08 0.19 0.00 9 1 -0.23 0.18 0.00 -0.32 0.25 0.00 -0.43 0.30 0.00 10 1 0.26 0.11 0.00 -0.37 -0.15 0.00 -0.36 -0.06 0.00 11 1 -0.04 -0.28 0.00 -0.05 -0.40 0.00 -0.08 0.18 0.00 12 1 -0.23 0.18 0.00 0.32 -0.25 0.00 -0.43 0.30 0.00 22 23 24 A A A Frequencies -- 1531.5075 1655.7053 1656.0757 Red. masses -- 2.0146 5.3105 5.3212 Frc consts -- 2.7840 8.5773 8.5984 IR Inten -- 6.5304 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.00 0.20 -0.06 0.00 0.24 0.18 0.00 2 6 -0.01 0.14 0.00 -0.10 0.19 0.00 -0.11 -0.27 0.00 3 6 -0.08 -0.05 0.00 0.26 -0.20 0.00 0.10 0.11 0.00 4 6 0.13 -0.01 0.00 -0.20 0.06 0.00 -0.24 -0.18 0.00 5 6 -0.01 0.14 0.00 0.10 -0.19 0.00 0.11 0.27 0.00 6 6 -0.08 -0.05 0.00 -0.26 0.20 0.00 -0.10 -0.11 0.00 7 1 -0.34 -0.22 0.00 -0.13 -0.21 0.00 -0.37 -0.07 0.00 8 1 -0.10 -0.50 0.00 -0.17 -0.20 0.00 -0.04 0.37 0.00 9 1 0.02 -0.15 0.00 -0.33 0.25 0.00 0.09 0.14 0.00 10 1 -0.34 -0.22 0.00 0.13 0.21 0.00 0.37 0.07 0.00 11 1 -0.10 -0.50 0.00 0.17 0.20 0.00 0.04 -0.37 0.00 12 1 0.02 -0.15 0.00 0.33 -0.25 0.00 -0.09 -0.14 0.00 25 26 27 A A A Frequencies -- 3174.7077 3184.2364 3184.4569 Red. masses -- 1.0834 1.0875 1.0875 Frc consts -- 6.4336 6.4966 6.4975 IR Inten -- 0.0021 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.01 -0.02 0.00 0.02 -0.04 0.00 2 6 -0.03 0.00 0.00 0.02 0.00 0.00 -0.04 0.01 0.00 3 6 0.02 0.03 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 0.00 -0.01 0.02 0.00 -0.02 0.04 0.00 5 6 -0.03 0.00 0.00 -0.02 0.00 0.00 0.04 -0.01 0.00 6 6 0.02 0.03 0.00 0.03 0.04 0.00 0.00 0.00 0.00 7 1 -0.15 0.37 0.00 -0.11 0.28 0.00 -0.19 0.45 0.00 8 1 0.40 -0.05 0.00 -0.27 0.03 0.00 0.50 -0.07 0.00 9 1 -0.25 -0.33 0.00 0.35 0.46 0.00 -0.01 -0.01 0.00 10 1 -0.15 0.37 0.00 0.11 -0.28 0.00 0.19 -0.45 0.00 11 1 0.40 -0.05 0.00 0.27 -0.03 0.00 -0.50 0.07 0.00 12 1 -0.25 -0.33 0.00 -0.35 -0.46 0.00 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 3200.0149 3200.2601 3210.7972 Red. masses -- 1.0949 1.0949 1.0991 Frc consts -- 6.6059 6.6069 6.6762 IR Inten -- 51.9973 52.0084 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.02 -0.04 0.00 -0.01 0.03 0.00 2 6 0.03 -0.01 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 3 6 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.00 4 6 -0.01 0.02 0.00 0.02 -0.04 0.00 0.01 -0.03 0.00 5 6 0.03 -0.01 0.00 0.04 0.00 0.00 0.04 0.00 0.00 6 6 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.00 7 1 0.10 -0.22 0.00 -0.20 0.48 0.00 0.16 -0.38 0.00 8 1 -0.33 0.05 0.00 -0.47 0.06 0.00 0.40 -0.05 0.00 9 1 -0.35 -0.45 0.00 0.03 0.04 0.00 0.25 0.32 0.00 10 1 0.10 -0.22 0.00 -0.20 0.48 0.00 -0.16 0.38 0.00 11 1 -0.33 0.05 0.00 -0.47 0.06 0.00 -0.40 0.05 0.00 12 1 -0.35 -0.45 0.00 0.04 0.04 0.00 -0.25 -0.32 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 -- 317.34811 317.37768 634.72578 X 0.99906 -0.04346 0.00000 Y 0.04346 0.99906 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27293 0.27290 0.13646 Rotational constants (GHZ): 5.68694 5.68642 2.84334 Zero-point vibrational energy 264488.3 (Joules/Mol) 63.21422 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.98 597.24 894.42 894.64 1000.06 (Kelvin) 1032.67 1244.35 1244.86 1394.84 1395.08 1454.94 1467.33 1468.29 1537.66 1538.24 1706.04 1737.77 1738.01 1951.70 1995.83 2202.84 2203.49 2382.19 2382.72 4567.69 4581.40 4581.72 4604.10 4604.45 4619.62 Zero-point correction= 0.100738 (Hartree/Particle) Thermal correction to Energy= 0.105125 Thermal correction to Enthalpy= 0.106069 Thermal correction to Gibbs Free Energy= 0.073277 Sum of electronic and zero-point Energies= -232.147904 Sum of electronic and thermal Energies= -232.143518 Sum of electronic and thermal Enthalpies= -232.142574 Sum of electronic and thermal Free Energies= -232.175366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.967 17.125 69.017 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.661 Vibrational 64.189 11.164 4.376 Vibration 1 0.778 1.438 0.909 Vibration 2 0.779 1.437 0.909 Q Log10(Q) Ln(Q) Total Bot 0.197312D-33 -33.704845 -77.608275 Total V=0 0.428001D+13 12.631445 29.084977 Vib (Bot) 0.804396D-46 -46.094530 -106.136578 Vib (Bot) 1 0.424825D+00 -0.371790 -0.856078 Vib (Bot) 2 0.424579D+00 -0.372041 -0.856657 Vib (V=0) 0.174486D+01 0.241760 0.556674 Vib (V=0) 1 0.115611D+01 0.062998 0.145058 Vib (V=0) 2 0.115595D+01 0.062938 0.144921 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.905098D+05 4.956696 11.413213 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059398 0.000001041 -0.000047899 2 6 -0.000073797 0.000006072 -0.000024903 3 6 0.000077651 -0.000010049 -0.000008622 4 6 0.000012551 0.000005320 0.000126168 5 6 0.000030792 0.000001788 -0.000052161 6 6 0.000012284 -0.000002999 0.000007973 7 1 0.000045447 -0.000001411 0.000011388 8 1 0.000052336 -0.000000143 -0.000004804 9 1 0.000001219 0.000002250 -0.000038958 10 1 -0.000039667 -0.000002424 -0.000020419 11 1 -0.000047731 0.000000880 0.000013683 12 1 -0.000011686 -0.000000323 0.000038553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126168 RMS 0.000037528 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000010( 1) 3 C 2 0.000040( 2) 1 0.000027( 12) 4 C 3 -0.000072( 3) 2 0.000031( 13) 1 0.000025( 22) 0 5 C 4 0.000038( 4) 3 -0.000069( 14) 2 0.000009( 23) 0 6 C 1 -0.000023( 5) 2 -0.000110( 15) 3 0.000010( 24) 0 7 H 1 -0.000045( 6) 6 -0.000026( 16) 5 0.000003( 25) 0 8 H 2 -0.000048( 7) 1 0.000045( 17) 6 0.000000( 26) 0 9 H 3 -0.000039( 8) 2 0.000003( 18) 1 -0.000004( 27) 0 10 H 4 -0.000045( 9) 3 -0.000004( 19) 2 0.000004( 28) 0 11 H 5 -0.000048( 10) 4 0.000025( 20) 3 -0.000002( 29) 0 12 H 6 -0.000039( 11) 1 -0.000024( 21) 2 -0.000001( 30) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000109537 RMS 0.000038198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.03161 0.03634 0.05590 0.06986 0.07132 Eigenvalues --- 0.08404 0.12749 0.15482 0.16875 0.19322 Eigenvalues --- 0.19432 0.22958 0.24599 0.24907 0.29620 Eigenvalues --- 0.35217 0.35421 0.35646 0.35823 0.35894 Eigenvalues --- 0.36053 0.40588 0.42436 0.46206 0.49846 Eigenvalues --- 0.51323 0.56579 1.82407 2.64556 25.00196 Angle between quadratic step and forces= 28.55 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.63927 -0.00001 0.00000 -0.00005 -0.00005 2.63921 B2 2.63912 0.00004 0.00000 0.00011 0.00011 2.63923 B3 2.63939 -0.00007 0.00000 -0.00020 -0.00020 2.63919 B4 2.63908 0.00004 0.00000 0.00013 0.00013 2.63921 B5 2.63920 -0.00002 0.00000 0.00002 0.00002 2.63922 B6 2.05428 -0.00005 0.00000 -0.00014 -0.00014 2.05415 B7 2.05429 -0.00005 0.00000 -0.00013 -0.00013 2.05416 B8 2.05428 -0.00004 0.00000 -0.00010 -0.00010 2.05418 B9 2.05428 -0.00004 0.00000 -0.00013 -0.00013 2.05415 B10 2.05429 -0.00005 0.00000 -0.00013 -0.00013 2.05416 B11 2.05428 -0.00004 0.00000 -0.00010 -0.00010 2.05419 A1 2.09436 0.00003 0.00000 0.00006 0.00006 2.09441 A2 2.09437 0.00003 0.00000 0.00016 0.00016 2.09453 A3 2.09446 -0.00007 0.00000 -0.00019 -0.00019 2.09427 A4 2.09446 -0.00011 0.00000 -0.00023 -0.00023 2.09423 A5 2.09440 -0.00003 0.00000 -0.00001 -0.00001 2.09439 A6 2.09425 0.00005 0.00000 0.00021 0.00021 2.09446 A7 2.09442 0.00000 0.00000 -0.00014 -0.00014 2.09428 A8 2.09427 0.00000 0.00000 0.00010 0.00010 2.09438 A9 2.09437 0.00002 0.00000 0.00011 0.00011 2.09448 A10 2.09453 -0.00002 0.00000 -0.00017 -0.00017 2.09436 D1 -0.00010 0.00003 0.00000 0.00010 0.00010 0.00000 D2 0.00006 0.00001 0.00000 -0.00006 -0.00006 0.00000 D3 0.00006 0.00001 0.00000 -0.00006 -0.00006 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000230 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-5.914913D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3966 -DE/DX = 0.0 ! ! B2 1.3966 -DE/DX = 0.0 ! ! B3 1.3967 -DE/DX = -0.0001 ! ! B4 1.3965 -DE/DX = 0.0 ! ! B5 1.3966 -DE/DX = 0.0 ! ! B6 1.0871 -DE/DX = 0.0 ! ! B7 1.0871 -DE/DX = 0.0 ! ! B8 1.0871 -DE/DX = 0.0 ! ! B9 1.0871 -DE/DX = 0.0 ! ! B10 1.0871 -DE/DX = 0.0 ! ! B11 1.0871 -DE/DX = 0.0 ! ! A1 119.9978 -DE/DX = 0.0 ! ! A2 119.9984 -DE/DX = 0.0 ! ! A3 120.0037 -DE/DX = -0.0001 ! ! A4 120.0038 -DE/DX = -0.0001 ! ! A5 120.0005 -DE/DX = 0.0 ! ! A6 119.9916 -DE/DX = 0.0 ! ! A7 120.0014 -DE/DX = 0.0 ! ! A8 119.9929 -DE/DX = 0.0 ! ! A9 119.9988 -DE/DX = 0.0 ! ! A10 120.0076 -DE/DX = 0.0 ! ! D1 -0.0059 -DE/DX = 0.0 ! ! D2 0.0036 -DE/DX = 0.0 ! ! D3 0.0034 -DE/DX = 0.0 ! ! D4 -180.0 -DE/DX = 0.0 ! ! D5 180.0 -DE/DX = 0.0 ! ! D6 180.0 -DE/DX = 0.0 ! ! D7 -180.0 -DE/DX = 0.0 ! ! D8 180.0 -DE/DX = 0.0 ! ! D9 180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-17-4\Freq\RB3LYP\6-31G(d)\C6H6\SCAN-USER-1\04-Feb-2011 \1\\# freq b3lyp/6-31g(d) geom=connectivity pop=(full,nbo)\\Title Card Required\\0,1\C\C,1,B1\C,2,B2,1,A1\C,3,B3,2,A2,1,D1,0\C,4,B4,3,A3,2,D 2,0\C,1,B5,2,A4,3,D3,0\H,1,B6,6,A5,5,D4,0\H,2,B7,1,A6,6,D5,0\H,3,B8,2, A7,1,D6,0\H,4,B9,3,A8,2,D7,0\H,5,B10,4,A9,3,D8,0\H,6,B11,1,A10,2,D9,0\ \B1=1.39664016\B2=1.39656194\B3=1.39670343\B4=1.39654272\B5=1.39660457 \B6=1.0870802\B7=1.08708248\B8=1.08708038\B9=1.08707942\B10=1.08708321 \B11=1.08707977\A1=119.99778878\A2=119.99839461\A3=120.00373541\A4=120 .00381424\A5=120.00051703\A6=119.99159998\A7=120.00143951\A8=119.99294 928\A9=119.99880873\A10=120.00763834\D1=-0.00587375\D2=0.00364755\D3=0 .00341076\D4=-180.\D5=180.\D6=180.\D7=-180.\D8=180.\D9=180.\\Version=E 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THOREAU Job cpu time: 0 days 0 hours 3 minutes 48.3 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 4 22:24:04 2011.