Entering Link 1 = C:\G03W\l1.exe PID= 2896. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Mar-2011 ****************************************** %chk=BENZENEFIRSTOPTIMISATION.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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; ----------------- Benzene Frequency ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 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 5 A10 4 D9 0 Variables: B1 1.39636 B2 1.39636 B3 1.39636 B4 1.39636 B5 1.39636 B6 1.08629 B7 1.08629 B8 1.08629 B9 1.08629 B10 1.08629 B11 1.08629 A1 119.99999 A2 119.99999 A3 120.00001 A4 119.99999 A5 119.99999 A6 120.00001 A7 119.99999 A8 119.99999 A9 120.00001 A10 119.99999 D1 0. D2 0. D3 0. 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 1.3964 calculate D2E/DX2 analytically ! ! B2 1.3964 calculate D2E/DX2 analytically ! ! B3 1.3964 calculate D2E/DX2 analytically ! ! B4 1.3964 calculate D2E/DX2 analytically ! ! B5 1.3964 calculate D2E/DX2 analytically ! ! B6 1.0863 calculate D2E/DX2 analytically ! ! B7 1.0863 calculate D2E/DX2 analytically ! ! B8 1.0863 calculate D2E/DX2 analytically ! ! B9 1.0863 calculate D2E/DX2 analytically ! ! B10 1.0863 calculate D2E/DX2 analytically ! ! B11 1.0863 calculate D2E/DX2 analytically ! ! A1 120.0 calculate D2E/DX2 analytically ! ! A2 120.0 calculate D2E/DX2 analytically ! ! A3 120.0 calculate D2E/DX2 analytically ! ! A4 120.0 calculate D2E/DX2 analytically ! ! A5 120.0 calculate D2E/DX2 analytically ! ! A6 120.0 calculate D2E/DX2 analytically ! ! A7 120.0 calculate D2E/DX2 analytically ! ! A8 120.0 calculate D2E/DX2 analytically ! ! A9 120.0 calculate D2E/DX2 analytically ! ! A10 120.0 calculate D2E/DX2 analytically ! ! D1 0.0 calculate D2E/DX2 analytically ! ! D2 0.0 calculate D2E/DX2 analytically ! ! D3 0.0 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 1.396364 3 6 0 1.209287 0.000000 2.094546 4 6 0 2.418574 0.000000 1.396364 5 6 0 2.418574 0.000000 -0.000001 6 6 0 1.209287 0.000000 -0.698182 7 1 0 -0.940755 0.000000 -0.543145 8 1 0 -0.940755 0.000000 1.939510 9 1 0 1.209287 0.000000 3.180836 10 1 0 3.359328 0.000000 1.939509 11 1 0 3.359328 0.000000 -0.543146 12 1 0 1.209287 0.000000 -1.784473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396364 0.000000 3 C 2.418574 1.396364 0.000000 4 C 2.792728 2.418574 1.396364 0.000000 5 C 2.418574 2.792729 2.418574 1.396364 0.000000 6 C 1.396364 2.418574 2.792729 2.418574 1.396364 7 H 1.086290 2.155624 3.402954 3.879018 3.402954 8 H 2.155625 1.086290 2.155624 3.402954 3.879019 9 H 3.402954 2.155624 1.086290 2.155625 3.402954 10 H 3.879018 3.402954 2.155624 1.086290 2.155624 11 H 3.402954 3.879019 3.402954 2.155625 1.086290 12 H 2.155625 3.402954 3.879019 3.402954 2.155624 6 7 8 9 10 6 C 0.000000 7 H 2.155624 0.000000 8 H 3.402954 2.482654 0.000000 9 H 3.879019 4.300083 2.482654 0.000000 10 H 3.402954 4.965308 4.300083 2.482654 0.000000 11 H 2.155624 4.300083 4.965309 4.300084 2.482654 12 H 1.086290 2.482654 4.300084 4.965309 4.300083 11 12 11 H 0.000000 12 H 2.482654 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H 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 1.396364 0.000000 2 6 0 1.209287 0.698182 0.000000 3 6 0 1.209287 -0.698182 0.000000 4 6 0 0.000000 -1.396364 0.000000 5 6 0 -1.209287 -0.698182 0.000000 6 6 0 -1.209287 0.698182 0.000000 7 1 0 0.000000 2.482654 0.000000 8 1 0 2.150041 1.241327 0.000000 9 1 0 2.150041 -1.241327 0.000000 10 1 0 0.000000 -2.482654 0.000000 11 1 0 -2.150041 -1.241327 0.000000 12 1 0 -2.150041 1.241327 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6893233 5.6893233 2.8446617 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2382162270 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 26 19 6 9 6 9 26 19 NBsUse= 120 1.00D-06 NBFU= 26 19 6 9 6 9 26 19 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (E1G) (E1G) (A1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1G) (B1U) (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) (E1U) (E1U) (B2U) (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. 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(RB+HF-LYP) = -232.258214283 A.U. after 10 cycles Convg = 0.9909D-08 -V/T = 2.0101 S**2 = 0.0000 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 0.10766021D+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. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 9 IRICut= 9 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 8 vectors were produced by pass 6. 5 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 70 with in-core refinement. Isotropic polarizability for W= 0.000000 55.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 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 -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18692 -0.84670 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45820 -0.43851 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35994 -0.33961 -0.33961 -0.24689 Alpha occ. eigenvalues -- -0.24689 Alpha virt. eigenvalues -- 0.00263 0.00263 0.09110 0.14510 0.14510 Alpha virt. eigenvalues -- 0.16181 0.18180 0.18180 0.19064 0.30064 Alpha virt. eigenvalues -- 0.30064 0.31812 0.31812 0.46730 0.52698 Alpha virt. eigenvalues -- 0.54812 0.55034 0.56099 0.59185 0.60115 Alpha virt. eigenvalues -- 0.60115 0.60155 0.60155 0.62463 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74246 0.81977 0.81977 Alpha virt. eigenvalues -- 0.82615 0.84421 0.84421 0.92451 0.93693 Alpha virt. eigenvalues -- 0.93693 0.95830 1.07888 1.07888 1.12953 Alpha virt. eigenvalues -- 1.12953 1.20163 1.26173 1.30044 1.40665 Alpha virt. eigenvalues -- 1.40665 1.42833 1.42833 1.43145 1.43145 Alpha virt. eigenvalues -- 1.74994 1.75772 1.81460 1.88183 1.92341 Alpha virt. eigenvalues -- 1.92341 1.96893 1.96893 1.97794 1.97794 Alpha virt. eigenvalues -- 2.02375 2.07397 2.07397 2.29633 2.29633 Alpha virt. eigenvalues -- 2.35632 2.35632 2.36681 2.41076 2.41478 Alpha virt. eigenvalues -- 2.41478 2.44330 2.44330 2.49444 2.49444 Alpha virt. eigenvalues -- 2.52561 2.59347 2.60005 2.60005 2.65755 Alpha virt. eigenvalues -- 2.77150 2.81103 2.81103 3.04876 3.04876 Alpha virt. eigenvalues -- 3.19222 3.23475 3.24764 3.24764 3.39410 Alpha virt. eigenvalues -- 3.50863 3.50863 3.95212 4.13031 4.16188 Alpha virt. eigenvalues -- 4.16188 4.43895 4.43895 4.83052 Molecular Orbital Coefficients 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O EIGENVALUES -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 1 1 C 1S 0.40513 0.57308 0.00000 0.00000 0.57330 2 2S 0.01974 0.02840 0.00000 0.00000 0.02884 3 2PX 0.00000 0.00000 -0.00030 -0.00023 0.00000 4 2PY 0.00014 0.00000 0.00000 0.00000 -0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00579 0.00000 0.00000 -0.01154 7 3PX 0.00000 0.00000 0.00150 0.00148 0.00000 8 3PY -0.00035 0.00044 0.00000 0.00000 0.00260 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00403 -0.00554 0.00000 0.00000 -0.00502 11 4YY -0.00391 -0.00544 0.00000 0.00000 -0.00510 12 4ZZ -0.00406 -0.00557 0.00000 0.00000 -0.00543 13 4XY 0.00000 0.00000 0.00004 0.00014 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40513 0.28654 0.49631 0.49650 -0.28665 17 2S 0.01974 0.01420 0.02459 0.02498 -0.01442 18 2PX 0.00012 0.00013 -0.00008 -0.00008 0.00018 19 2PY 0.00007 -0.00023 0.00013 -0.00018 -0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 -0.00289 -0.00501 -0.00999 0.00577 22 3PX -0.00030 -0.00046 0.00070 0.00158 -0.00177 23 3PY -0.00017 0.00124 -0.00046 0.00177 0.00046 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00394 -0.00276 -0.00472 -0.00445 0.00245 26 4YY -0.00400 -0.00273 -0.00480 -0.00431 0.00261 27 4ZZ -0.00406 -0.00278 -0.00482 -0.00471 0.00272 28 4XY 0.00006 0.00004 0.00003 0.00000 0.00008 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40513 -0.28654 0.49631 -0.49650 -0.28665 32 2S 0.01974 -0.01420 0.02459 -0.02498 -0.01442 33 2PX 0.00012 -0.00013 -0.00008 0.00008 0.00018 34 2PY -0.00007 -0.00023 -0.00013 -0.00018 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 0.00289 -0.00501 0.00999 0.00577 37 3PX -0.00030 0.00046 0.00070 -0.00158 -0.00177 38 3PY 0.00017 0.00124 0.00046 0.00177 -0.00046 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00394 0.00276 -0.00472 0.00445 0.00245 41 4YY -0.00400 0.00273 -0.00480 0.00431 0.00261 42 4ZZ -0.00406 0.00278 -0.00482 0.00471 0.00272 43 4XY -0.00006 0.00004 -0.00003 0.00000 -0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 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-0.00002 0.00000 0.00000 114 3PY 0.00003 0.00005 0.00015 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 116 12 H 1S 0.03803 0.03016 0.01005 0.00000 0.00190 117 2S 0.02566 0.02847 0.00949 0.00000 0.00267 118 3PX 0.00109 -0.00003 0.00025 0.00000 0.00004 119 3PY 0.00036 0.00025 0.00012 0.00000 -0.00005 120 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 86 87 88 89 90 86 4YY 0.00115 87 4ZZ 0.00010 0.00092 88 4XY 0.00000 0.00000 0.00132 89 4XZ 0.00000 0.00000 0.00000 0.00039 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00060 91 7 H 1S 0.00009 0.00000 0.00005 0.00000 0.00000 92 2S 0.00095 0.00008 0.00011 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00003 0.00000 0.00008 0.00000 0.00000 112 2S -0.00016 0.00008 0.00037 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00111 -0.00072 0.00268 0.00000 0.00000 117 2S -0.00171 -0.00089 0.00067 0.00000 0.00000 118 3PX -0.00007 -0.00005 0.00005 0.00000 0.00000 119 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 91 92 93 94 95 91 7 H 1S 0.22180 92 2S 0.12067 0.17048 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 -0.00452 -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 -0.00452 -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 0.22180 97 2S 0.12067 0.17048 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 -0.00452 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 0.22180 102 2S 0.12067 0.17048 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 -0.00452 -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 0.22180 107 2S 0.12067 0.17048 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 -0.00452 -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 0.22180 112 2S 0.12067 0.17048 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 -0.00452 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 0.22180 117 2S 0.12067 0.17048 118 3PX 0.00000 0.00000 0.00043 119 3PY 0.00000 0.00000 0.00000 0.00023 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71313 3 2PX 0.76130 4 2PY 0.74547 5 2PZ 0.56281 6 3S 0.50827 7 3PX 0.16470 8 3PY 0.21461 9 3PZ 0.42625 10 4XX 0.00047 11 4YY 0.00086 12 4ZZ -0.02442 13 4XY 0.01089 14 4XZ 0.00610 15 4YZ 0.00209 16 2 C 1S 1.99192 17 2S 0.71313 18 2PX 0.74943 19 2PY 0.75734 20 2PZ 0.56281 21 3S 0.50827 22 3PX 0.20213 23 3PY 0.17718 24 3PZ 0.42625 25 4XX -0.00025 26 4YY -0.00044 27 4ZZ -0.02442 28 4XY 0.01291 29 4XZ 0.00310 30 4YZ 0.00510 31 3 C 1S 1.99192 32 2S 0.71313 33 2PX 0.74943 34 2PY 0.75734 35 2PZ 0.56281 36 3S 0.50827 37 3PX 0.20213 38 3PY 0.17718 39 3PZ 0.42625 40 4XX -0.00025 41 4YY -0.00044 42 4ZZ -0.02442 43 4XY 0.01291 44 4XZ 0.00310 45 4YZ 0.00510 46 4 C 1S 1.99192 47 2S 0.71313 48 2PX 0.76130 49 2PY 0.74547 50 2PZ 0.56281 51 3S 0.50827 52 3PX 0.16470 53 3PY 0.21461 54 3PZ 0.42625 55 4XX 0.00047 56 4YY 0.00086 57 4ZZ -0.02442 58 4XY 0.01089 59 4XZ 0.00610 60 4YZ 0.00209 61 5 C 1S 1.99192 62 2S 0.71313 63 2PX 0.74943 64 2PY 0.75734 65 2PZ 0.56281 66 3S 0.50827 67 3PX 0.20213 68 3PY 0.17718 69 3PZ 0.42625 70 4XX -0.00025 71 4YY -0.00044 72 4ZZ -0.02442 73 4XY 0.01291 74 4XZ 0.00310 75 4YZ 0.00510 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.74943 79 2PY 0.75734 80 2PZ 0.56281 81 3S 0.50827 82 3PX 0.20213 83 3PY 0.17718 84 3PZ 0.42625 85 4XX -0.00025 86 4YY -0.00044 87 4ZZ -0.02442 88 4XY 0.01291 89 4XZ 0.00310 90 4YZ 0.00510 91 7 H 1S 0.53863 92 2S 0.36404 93 3PX 0.00195 94 3PY 0.00818 95 3PZ 0.00274 96 8 H 1S 0.53863 97 2S 0.36404 98 3PX 0.00662 99 3PY 0.00350 100 3PZ 0.00274 101 9 H 1S 0.53863 102 2S 0.36404 103 3PX 0.00662 104 3PY 0.00350 105 3PZ 0.00274 106 10 H 1S 0.53863 107 2S 0.36404 108 3PX 0.00195 109 3PY 0.00818 110 3PZ 0.00274 111 11 H 1S 0.53863 112 2S 0.36404 113 3PX 0.00662 114 3PY 0.00350 115 3PZ 0.00274 116 12 H 1S 0.53863 117 2S 0.36404 118 3PX 0.00662 119 3PY 0.00350 120 3PZ 0.00274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803321 0.549451 -0.035806 -0.040483 -0.035806 0.549451 2 C 0.549451 4.803321 0.549451 -0.035806 -0.040483 -0.035806 3 C -0.035806 0.549451 4.803321 0.549451 -0.035806 -0.040483 4 C -0.040483 -0.035806 0.549451 4.803321 0.549451 -0.035806 5 C -0.035806 -0.040483 -0.035806 0.549451 4.803321 0.549451 6 C 0.549451 -0.035806 -0.040483 -0.035806 0.549451 4.803321 7 H 0.368536 -0.042227 0.004823 0.000599 0.004823 -0.042227 8 H -0.042227 0.368536 -0.042227 0.004823 0.000599 0.004823 9 H 0.004823 -0.042227 0.368536 -0.042227 0.004823 0.000599 10 H 0.000599 0.004823 -0.042227 0.368536 -0.042227 0.004823 11 H 0.004823 0.000599 0.004823 -0.042227 0.368536 -0.042227 12 H -0.042227 0.004823 0.000599 0.004823 -0.042227 0.368536 7 8 9 10 11 12 1 C 0.368536 -0.042227 0.004823 0.000599 0.004823 -0.042227 2 C -0.042227 0.368536 -0.042227 0.004823 0.000599 0.004823 3 C 0.004823 -0.042227 0.368536 -0.042227 0.004823 0.000599 4 C 0.000599 0.004823 -0.042227 0.368536 -0.042227 0.004823 5 C 0.004823 0.000599 0.004823 -0.042227 0.368536 -0.042227 6 C -0.042227 0.004823 0.000599 0.004823 -0.042227 0.368536 7 H 0.634470 -0.006445 -0.000189 0.000015 -0.000189 -0.006445 8 H -0.006445 0.634470 -0.006445 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006445 0.634470 -0.006445 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006445 0.634470 -0.006445 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006445 0.634470 -0.006445 12 H -0.006445 -0.000189 0.000015 -0.000189 -0.006445 0.634470 Mulliken atomic charges: 1 1 C -0.084456 2 C -0.084456 3 C -0.084456 4 C -0.084456 5 C -0.084456 6 C -0.084456 7 H 0.084456 8 H 0.084456 9 H 0.084456 10 H 0.084456 11 H 0.084456 12 H 0.084456 Sum of Mulliken charges= 0.00000 Atomic 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 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 Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.015239 2 C -0.015232 3 C -0.015232 4 C -0.015239 5 C -0.015232 6 C -0.015232 7 H 0.015230 8 H 0.015230 9 H 0.015230 10 H 0.015230 11 H 0.015230 12 H 0.015230 Sum of APT charges= -0.00003 APT Atomic 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 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= -0.00003 Electronic spatial extent (au): = 458.1780 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= -31.4723 YY= -31.4723 ZZ= -38.5350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3542 YY= 2.3542 ZZ= -4.7084 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= -270.7411 YYYY= -270.7411 ZZZZ= -39.9051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2470 XXZZ= -60.4291 YYZZ= -60.4291 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032382162270D+02 E-N=-9.438443740274D+02 KE= 2.299422062605D+02 Symmetry AG KE= 7.407425661509D+01 Symmetry B1G KE= 3.747959073376D+01 Symmetry B2G KE= 2.235064285260D+00 Symmetry B3G KE= 2.235064285260D+00 Symmetry AU KE= 8.998620323564D-17 Symmetry B1U KE= 1.864533131853D+00 Symmetry B2U KE= 7.177583917317D+01 Symmetry B3U KE= 4.027785803613D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.18800 15.87035 2 (E1U)--O -10.18774 15.87550 3 (E1U)--O -10.18774 15.87550 4 (E2G)--O -10.18718 15.88537 5 (E2G)--O -10.18718 15.88537 6 (B1U)--O -10.18692 15.89349 7 (A1G)--O -0.84670 1.49030 8 (E1U)--O -0.74000 1.60524 9 (E1U)--O -0.74000 1.60524 10 (E2G)--O -0.59736 1.46438 11 (E2G)--O -0.59736 1.46438 12 (A1G)--O -0.51787 0.93668 13 (B1U)--O -0.45820 1.30183 14 (B2U)--O -0.43851 1.44633 15 (E1U)--O -0.41653 1.21186 16 (E1U)--O -0.41653 1.21186 17 (A2U)--O -0.35994 0.93227 18 (E2G)--O -0.33961 1.39004 19 (E2G)--O -0.33961 1.39004 20 (E1G)--O -0.24689 1.11753 21 (E1G)--O -0.24689 1.11753 22 (E2U)--V 0.00263 1.35246 23 (E2U)--V 0.00263 1.35246 24 (A1G)--V 0.09110 0.90901 25 (E1U)--V 0.14510 0.95692 26 (E1U)--V 0.14510 0.95692 27 (B2G)--V 0.16181 1.64032 28 (E2G)--V 0.18180 1.21286 29 (E2G)--V 0.18180 1.21286 30 (B1U)--V 0.19064 1.13194 31 (E2G)--V 0.30064 1.47318 32 (E2G)--V 0.30064 1.47318 33 (E1U)--V 0.31812 1.52565 34 (E1U)--V 0.31812 1.52565 35 (B2U)--V 0.46730 1.45910 36 (A2U)--V 0.52698 1.99376 37 (B1U)--V 0.54812 2.90774 38 (A1G)--V 0.55034 1.68125 39 (A2G)--V 0.56099 1.93638 40 (A1G)--V 0.59185 1.50625 41 (E2G)--V 0.60115 2.48841 42 (E2G)--V 0.60115 2.48841 43 (E1G)--V 0.60155 2.04018 44 (E1G)--V 0.60155 2.04018 45 (E1U)--V 0.62463 1.98188 46 (E1U)--V 0.62463 1.98188 47 (E2U)--V 0.66710 2.20295 48 (E2U)--V 0.66710 2.20295 49 (B2G)--V 0.74246 2.25012 50 (E2G)--V 0.81977 2.60141 51 (E2G)--V 0.81977 2.60141 52 (B1U)--V 0.82615 2.91853 53 (E1U)--V 0.84421 2.38146 54 (E1U)--V 0.84421 2.38146 55 (A1G)--V 0.92451 2.49300 56 (E1U)--V 0.93693 2.43406 57 (E1U)--V 0.93693 2.43406 58 (A2G)--V 0.95830 2.93858 59 (E2G)--V 1.07888 2.07509 60 (E2G)--V 1.07888 2.07509 61 (E1U)--V 1.12953 2.25836 62 (E1U)--V 1.12953 2.25836 63 (B1U)--V 1.20163 2.35769 64 (B1G)--V 1.26173 2.39639 65 (A2U)--V 1.30044 2.36339 66 (E1G)--V 1.40665 2.49122 67 (E1G)--V 1.40665 2.49122 68 (E2U)--V 1.42833 2.55546 69 (E2U)--V 1.42833 2.55546 70 (E2G)--V 1.43145 2.47883 71 (E2G)--V 1.43145 2.47883 72 (A1G)--V 1.74994 2.89382 73 (B2U)--V 1.75772 3.06845 74 (A1G)--V 1.81460 3.08779 75 (B1U)--V 1.88183 2.98332 76 (E1U)--V 1.92341 3.29908 77 (E1U)--V 1.92341 3.29908 78 (E2G)--V 1.96893 3.30741 79 (E2G)--V 1.96893 3.30741 80 (E2U)--V 1.97794 3.02245 81 (E2U)--V 1.97794 3.02245 82 (B2G)--V 2.02375 2.96593 83 (E1U)--V 2.07397 3.34728 84 (E1U)--V 2.07397 3.34728 85 (E1G)--V 2.29633 3.51531 86 (E1G)--V 2.29633 3.51531 87 (E2G)--V 2.35632 3.48429 88 (E2G)--V 2.35632 3.48429 89 (A2U)--V 2.36681 3.25155 90 (B2U)--V 2.41076 3.27186 91 (E1G)--V 2.41478 3.34260 92 (E1G)--V 2.41478 3.34260 93 (E1U)--V 2.44330 3.81332 94 (E1U)--V 2.44330 3.81332 95 (E2G)--V 2.49444 4.09080 96 (E2G)--V 2.49444 4.09080 97 (B1U)--V 2.52561 3.84842 98 (A2G)--V 2.59347 3.75278 99 (E2U)--V 2.60005 3.59399 100 (E2U)--V 2.60005 3.59399 101 (A1U)--V 2.65755 3.92577 102 (B2G)--V 2.77150 3.82585 103 (E2G)--V 2.81103 4.24873 104 (E2G)--V 2.81103 4.24873 105 (E1U)--V 3.04876 4.43674 106 (E1U)--V 3.04876 4.43674 107 (B1U)--V 3.19222 5.01228 108 (A1G)--V 3.23475 4.84813 109 (E1U)--V 3.24764 4.86793 110 (E1U)--V 3.24764 4.86793 111 (A2G)--V 3.39410 4.94545 112 (E2G)--V 3.50863 5.39617 113 (E2G)--V 3.50863 5.39617 114 (B1U)--V 3.95212 5.92450 115 (A1G)--V 4.13031 10.11625 116 (E1U)--V 4.16188 10.14948 117 (E1U)--V 4.16188 10.14948 118 (E2G)--V 4.43895 9.90879 119 (E2G)--V 4.43895 9.90879 120 (B1U)--V 4.83052 10.08152 Total kinetic energy from orbitals= 2.299422062605D+02 Exact polarizability: 71.793 0.000 71.793 0.000 0.000 21.425 Approx polarizability: 119.458 0.000 119.458 0.000 0.000 32.013 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Benzene Frequency Storage needed: 43764 in NPA, 58119 in NBO ( 6290991 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04032 2 C 1 S Val( 2S) 0.96409 -0.16560 3 C 1 S Ryd( 3S) 0.00055 1.21810 4 C 1 S Ryd( 4S) 0.00003 4.03459 5 C 1 px Val( 2p) 1.06441 -0.02935 6 C 1 px Ryd( 3p) 0.00435 0.69742 7 C 1 py Val( 2p) 1.19922 -0.04854 8 C 1 py Ryd( 3p) 0.00522 1.12582 9 C 1 pz Val( 2p) 0.99846 -0.09668 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00061 2.45680 12 C 1 dxz Ryd( 3d) 0.00051 1.95246 13 C 1 dyz Ryd( 3d) 0.00030 1.90665 14 C 1 dx2y2 Ryd( 3d) 0.00076 2.58431 15 C 1 dz2 Ryd( 3d) 0.00037 2.35750 16 C 2 S Cor( 1S) 1.99910 -10.04032 17 C 2 S Val( 2S) 0.96409 -0.16560 18 C 2 S Ryd( 3S) 0.00055 1.21810 19 C 2 S Ryd( 4S) 0.00003 4.03459 20 C 2 px Val( 2p) 1.16551 -0.04374 21 C 2 px Ryd( 3p) 0.00500 1.01872 22 C 2 py Val( 2p) 1.09811 -0.03415 23 C 2 py Ryd( 3p) 0.00457 0.80452 24 C 2 pz Val( 2p) 0.99846 -0.09668 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00072 2.55243 27 C 2 dxz Ryd( 3d) 0.00035 1.91810 28 C 2 dyz Ryd( 3d) 0.00046 1.94101 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.48868 30 C 2 dz2 Ryd( 3d) 0.00037 2.35750 31 C 3 S Cor( 1S) 1.99910 -10.04032 32 C 3 S Val( 2S) 0.96409 -0.16560 33 C 3 S Ryd( 3S) 0.00055 1.21810 34 C 3 S Ryd( 4S) 0.00003 4.03459 35 C 3 px Val( 2p) 1.16551 -0.04374 36 C 3 px Ryd( 3p) 0.00500 1.01872 37 C 3 py Val( 2p) 1.09811 -0.03415 38 C 3 py Ryd( 3p) 0.00457 0.80452 39 C 3 pz Val( 2p) 0.99846 -0.09668 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00072 2.55243 42 C 3 dxz Ryd( 3d) 0.00035 1.91810 43 C 3 dyz Ryd( 3d) 0.00046 1.94101 44 C 3 dx2y2 Ryd( 3d) 0.00065 2.48868 45 C 3 dz2 Ryd( 3d) 0.00037 2.35750 46 C 4 S Cor( 1S) 1.99910 -10.04032 47 C 4 S Val( 2S) 0.96409 -0.16560 48 C 4 S Ryd( 3S) 0.00055 1.21810 49 C 4 S Ryd( 4S) 0.00003 4.03459 50 C 4 px Val( 2p) 1.06441 -0.02935 51 C 4 px Ryd( 3p) 0.00435 0.69742 52 C 4 py Val( 2p) 1.19922 -0.04854 53 C 4 py Ryd( 3p) 0.00522 1.12582 54 C 4 pz Val( 2p) 0.99846 -0.09668 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00061 2.45680 57 C 4 dxz Ryd( 3d) 0.00051 1.95246 58 C 4 dyz Ryd( 3d) 0.00030 1.90665 59 C 4 dx2y2 Ryd( 3d) 0.00076 2.58431 60 C 4 dz2 Ryd( 3d) 0.00037 2.35750 61 C 5 S Cor( 1S) 1.99910 -10.04032 62 C 5 S Val( 2S) 0.96409 -0.16560 63 C 5 S Ryd( 3S) 0.00055 1.21810 64 C 5 S Ryd( 4S) 0.00003 4.03459 65 C 5 px Val( 2p) 1.16551 -0.04374 66 C 5 px Ryd( 3p) 0.00500 1.01872 67 C 5 py Val( 2p) 1.09811 -0.03415 68 C 5 py Ryd( 3p) 0.00457 0.80452 69 C 5 pz Val( 2p) 0.99846 -0.09668 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00072 2.55243 72 C 5 dxz Ryd( 3d) 0.00035 1.91810 73 C 5 dyz Ryd( 3d) 0.00046 1.94101 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.48868 75 C 5 dz2 Ryd( 3d) 0.00037 2.35750 76 C 6 S Cor( 1S) 1.99910 -10.04032 77 C 6 S Val( 2S) 0.96409 -0.16560 78 C 6 S Ryd( 3S) 0.00055 1.21810 79 C 6 S Ryd( 4S) 0.00003 4.03459 80 C 6 px Val( 2p) 1.16551 -0.04374 81 C 6 px Ryd( 3p) 0.00500 1.01872 82 C 6 py Val( 2p) 1.09811 -0.03415 83 C 6 py Ryd( 3p) 0.00457 0.80452 84 C 6 pz Val( 2p) 0.99846 -0.09668 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00072 2.55243 87 C 6 dxz Ryd( 3d) 0.00035 1.91810 88 C 6 dyz Ryd( 3d) 0.00046 1.94101 89 C 6 dx2y2 Ryd( 3d) 0.00065 2.48868 90 C 6 dz2 Ryd( 3d) 0.00037 2.35750 91 H 7 S Val( 1S) 0.75998 0.09811 92 H 7 S Ryd( 2S) 0.00083 0.57229 93 H 7 px Ryd( 2p) 0.00006 2.54043 94 H 7 py Ryd( 2p) 0.00042 3.02923 95 H 7 pz Ryd( 2p) 0.00012 2.23639 96 H 8 S Val( 1S) 0.75998 0.09811 97 H 8 S Ryd( 2S) 0.00083 0.57229 98 H 8 px Ryd( 2p) 0.00033 2.90703 99 H 8 py Ryd( 2p) 0.00015 2.66263 100 H 8 pz Ryd( 2p) 0.00012 2.23639 101 H 9 S Val( 1S) 0.75998 0.09811 102 H 9 S Ryd( 2S) 0.00083 0.57229 103 H 9 px Ryd( 2p) 0.00033 2.90703 104 H 9 py Ryd( 2p) 0.00015 2.66263 105 H 9 pz Ryd( 2p) 0.00012 2.23639 106 H 10 S Val( 1S) 0.75998 0.09811 107 H 10 S Ryd( 2S) 0.00083 0.57229 108 H 10 px Ryd( 2p) 0.00006 2.54043 109 H 10 py Ryd( 2p) 0.00042 3.02923 110 H 10 pz Ryd( 2p) 0.00012 2.23639 111 H 11 S Val( 1S) 0.75998 0.09811 112 H 11 S Ryd( 2S) 0.00083 0.57229 113 H 11 px Ryd( 2p) 0.00033 2.90703 114 H 11 py Ryd( 2p) 0.00015 2.66263 115 H 11 pz Ryd( 2p) 0.00012 2.23639 116 H 12 S Val( 1S) 0.75998 0.09811 117 H 12 S Ryd( 2S) 0.00083 0.57229 118 H 12 px Ryd( 2p) 0.00033 2.90703 119 H 12 py Ryd( 2p) 0.00015 2.66263 120 H 12 pz Ryd( 2p) 0.00012 2.23639 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23858 1.99910 4.22617 0.01331 6.23858 C 2 -0.23858 1.99910 4.22617 0.01331 6.23858 C 3 -0.23858 1.99910 4.22617 0.01331 6.23858 C 4 -0.23858 1.99910 4.22617 0.01331 6.23858 C 5 -0.23858 1.99910 4.22617 0.01331 6.23858 C 6 -0.23858 1.99910 4.22617 0.01331 6.23858 H 7 0.23858 0.00000 0.75998 0.00144 0.76142 H 8 0.23858 0.00000 0.75998 0.00144 0.76142 H 9 0.23858 0.00000 0.75998 0.00144 0.76142 H 10 0.23858 0.00000 0.75998 0.00144 0.76142 H 11 0.23858 0.00000 0.75998 0.00144 0.76142 H 12 0.23858 0.00000 0.75998 0.00144 0.76142 ======================================================================= * Total * 0.00000 11.99462 29.91691 0.08846 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91691 ( 99.7230% of 30) Natural Minimal Basis 41.91154 ( 99.7894% of 42) Natural Rydberg Basis 0.08846 ( 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 38.77581 3.22419 6 12 0 3 3 3 0.44 2(2) 1.90 38.77581 3.22419 6 12 0 3 3 3 0.44 3(1) 1.80 38.77581 3.22419 6 12 0 3 3 3 0.44 4(2) 1.80 38.77581 3.22419 6 12 0 3 3 3 0.44 5(1) 1.70 38.77581 3.22419 6 12 0 3 3 3 0.44 6(2) 1.70 38.77581 3.22419 6 12 0 3 3 3 0.44 7(1) 1.60 40.77434 1.22566 6 15 0 0 0 3 0.44 8(2) 1.60 40.77434 1.22566 6 15 0 0 0 3 0.44 9(1) 1.50 40.77434 1.22566 6 15 0 0 0 3 0.44 10(2) 1.50 40.77434 1.22566 6 15 0 0 0 3 0.44 11(1) 1.60 40.77434 1.22566 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 28.77969 ( 95.932% of 30) ================== ============================ Total Lewis 40.77434 ( 97.082% of 42) ----------------------------------------------------- Valence non-Lewis 1.16574 ( 2.776% of 42) Rydberg non-Lewis 0.05993 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22566 ( 2.918% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98098) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 -0.3840 0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 0.4197 0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 2. (1.98098) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 -0.3840 0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 0.4197 0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 3. (1.66514) 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 -0.0133 0.0000 -0.0096 -0.0170 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 0.0195 -0.0002 0.0000 0.0000 4. (1.98306) 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. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0163 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. (1.66514) 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 -0.0133 0.0000 -0.0099 -0.0168 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 -0.0133 0.0000 -0.0099 0.0168 0.0000 0.0000 7. (1.98306) 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 -0.0127 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0197 -0.0114 0.0000 8. (1.98098) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 9. (1.98306) 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 -0.0127 -0.4194 0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0083 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0197 0.0114 0.0000 10. (1.98098) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 11. (1.66514) 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 -0.0133 0.0000 -0.0096 0.0170 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 -0.0133 0.0000 0.0195 0.0002 0.0000 0.0000 12. (1.98306) 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 13. (1.98098) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 0.8037 0.0163 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 14. (1.98306) 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 -0.0127 0.4194 -0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0197 -0.0114 0.0000 15. (1.98306) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* 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 -0.0127 -0.4194 0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0083 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0197 0.0114 0.0000 16. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00482) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.29( 7.03%) 0.0000 -0.0135 0.0633 0.0115 0.0000 0.0000 0.0302 0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2635 0.0305 23. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0395 0.9912 0.0000 0.0000 0.0000 0.0000 0.1261 0.0000 0.0000 0.0000 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.59%)d61.87( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1258 0.0000 0.9910 0.0445 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.1334 -0.3317 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 0.0000 0.0000 -0.0200 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1791 0.0361 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.11( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 29. (0.00001) RY*( 8) C 1 s( 15.14%)p 0.43( 6.49%)d 5.18( 78.36%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 31. (0.00001) RY*(10) C 1 s( 32.74%)p 0.02( 0.65%)d 2.03( 66.61%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.29( 7.03%) 0.0000 -0.0135 0.0633 0.0115 0.0261 0.8327 0.0151 0.4807 0.0000 0.0000 -0.2282 0.0000 0.0000 -0.1317 0.0305 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0197 -0.4956 -0.0342 0.8584 0.0000 0.0000 0.0631 0.0000 0.0000 -0.1092 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.59%)d61.87( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1258 0.0000 -0.4570 0.8805 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.3540 -0.0503 0.0000 0.0000 36. (0.00023) RY*( 5) C 2 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 -0.0173 -0.0147 -0.0100 -0.0085 0.0000 0.0000 0.1551 0.0000 0.0000 0.0895 0.0361 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.11( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 39. (0.00001) RY*( 8) C 2 s( 6.78%)p 1.05( 7.12%)d12.70( 86.10%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 41. (0.00001) RY*(10) C 2 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.29( 7.03%) 0.0000 -0.0135 0.0633 0.0115 0.0261 0.8327 -0.0151 -0.4807 0.0000 0.0000 0.2282 0.0000 0.0000 -0.1317 0.0305 43. (0.00273) RY*( 2) C 3 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0197 0.4956 -0.0342 0.8584 0.0000 0.0000 0.0631 0.0000 0.0000 0.1092 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.59%)d61.87( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1258 0.0000 0.4570 0.8805 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.3540 0.0503 0.0000 0.0000 46. (0.00023) RY*( 5) C 3 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 -0.0173 -0.0147 0.0100 0.0085 0.0000 0.0000 -0.1551 0.0000 0.0000 0.0895 0.0361 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.11( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 49. (0.00001) RY*( 8) C 3 s( 6.78%)p 1.05( 7.12%)d12.70( 86.10%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 51. (0.00001) RY*(10) C 3 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.29( 7.03%) 0.0000 -0.0135 0.0633 0.0115 0.0000 0.0000 -0.0302 -0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2635 0.0305 53. (0.00273) RY*( 2) C 4 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0395 0.9912 0.0000 0.0000 0.0000 0.0000 -0.1261 0.0000 0.0000 0.0000 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.59%)d61.87( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1258 0.0000 0.9910 -0.0445 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.1334 0.3317 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 0.0000 0.0000 0.0200 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1791 0.0361 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.11( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 59. (0.00001) RY*( 8) C 4 s( 15.14%)p 0.43( 6.49%)d 5.18( 78.36%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 61. (0.00001) RY*(10) C 4 s( 32.74%)p 0.02( 0.65%)d 2.03( 66.61%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.29( 7.03%) 0.0000 -0.0135 0.0633 0.0115 -0.0261 -0.8327 -0.0151 -0.4807 0.0000 0.0000 -0.2282 0.0000 0.0000 -0.1317 0.0305 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0197 -0.4956 -0.0342 0.8584 0.0000 0.0000 -0.0631 0.0000 0.0000 0.1092 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.59%)d61.87( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1258 0.0000 -0.5340 0.8360 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.2206 0.2814 0.0000 0.0000 66. (0.00023) RY*( 5) C 5 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 0.0173 0.0147 0.0100 0.0085 0.0000 0.0000 0.1551 0.0000 0.0000 0.0895 0.0361 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.11( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 69. (0.00001) RY*( 8) C 5 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 71. (0.00001) RY*(10) C 5 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.88%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.29( 7.03%) 0.0000 -0.0135 0.0633 0.0115 -0.0261 -0.8327 0.0151 0.4807 0.0000 0.0000 0.2282 0.0000 0.0000 -0.1317 0.0305 73. (0.00273) RY*( 2) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0197 0.4956 -0.0342 0.8584 0.0000 0.0000 -0.0631 0.0000 0.0000 -0.1092 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.59%)d61.87( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1258 0.0000 0.5340 0.8360 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.2206 -0.2814 0.0000 0.0000 76. (0.00023) RY*( 5) C 6 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0032 0.9770 0.1066 0.0173 0.0147 -0.0100 -0.0085 0.0000 0.0000 -0.1551 0.0000 0.0000 0.0895 0.0361 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.11( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 79. (0.00001) RY*( 8) C 6 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.23%)d 7.90( 88.77%) 81. (0.00001) RY*(10) C 6 s( 41.09%)p 0.00( 0.03%)d 1.43( 58.88%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0000 -0.0079 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 84. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 86. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0069 -0.0040 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 88. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 89. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 90. (0.00083) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0069 0.0040 0.0000 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 92. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 93. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 94. (0.00083) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0000 0.0079 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 96. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 98. (0.00083) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0069 0.0040 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 100. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 102. (0.00083) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0069 -0.0040 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01575) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 -0.3840 0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 0.4197 0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 107. (0.01575) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 -0.3840 0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 0.4197 0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 108. (0.33259) 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 -0.0133 0.0000 -0.0096 -0.0170 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 0.0195 -0.0002 0.0000 0.0000 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. (0.01575) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0163 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. (0.33259) 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 -0.0133 0.0000 -0.0099 -0.0168 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 -0.0133 0.0000 -0.0099 0.0168 0.0000 0.0000 112. (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 0.0127 -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 113. (0.01575) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 ( 50.00%) -0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 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 0.0127 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. (0.01575) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 116. (0.33259) 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 -0.0133 0.0000 -0.0096 0.0170 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 -0.0133 0.0000 0.0195 0.0002 0.0000 0.0000 117. (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 118. (0.01575) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 0.8037 0.0163 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 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 0.0127 -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 0.0127 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 ( 1) C 1 - C 6 90.0 210.0 90.0 206.3 3.7 90.0 33.7 3.7 3. BD ( 2) C 1 - C 6 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 270.0 90.0 273.7 3.7 90.0 86.3 3.7 6. BD ( 2) C 2 - C 3 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 210.0 90.0 213.7 3.7 90.0 26.3 3.7 10. BD ( 1) C 4 - C 5 90.0 150.0 90.0 153.7 3.7 90.0 326.3 3.7 11. BD ( 2) C 4 - C 5 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 90.0 90.0 93.7 3.7 90.0 266.3 3.7 108. BD*( 2) C 1 - C 6 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 150.0 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 /107. BD*( 1) C 1 - C 6 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.49 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.49 1.27 0.050 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 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 /107. 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 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.56 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.72 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.72 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.49 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.49 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.032 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 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 /113. 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 /113. BD*( 1) C 3 - C 4 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.032 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.032 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.72 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.49 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.49 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.032 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 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 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. 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 /118. 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 /107. 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 /118. 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 /112. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /118. 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 /107. 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 /113. 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 /112. 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 /117. 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 /118. 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 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /117. 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 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.70 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98098 -0.68187 107(g),110(g),114(v),120(v) 43(v),73(v),109(g),112(g) 42(v),72(v) 2. BD ( 1) C 1 - C 6 1.98098 -0.68187 106(g),118(g),112(v),119(v) 33(v),63(v),109(g),120(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66514 -0.23790 111(v),116(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98306 -0.51230 110(v),118(v),32(v),72(v) 106(g),107(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68187 106(g),113(g),109(v),117(v) 23(v),53(v),112(g),114(g) 22(v),52(v) 6. BD ( 2) C 2 - C 3 1.66514 -0.23790 108(v),116(v),25(v),55(v) 7. BD ( 1) C 2 - H 8 1.98306 -0.51230 107(v),113(v),22(v),42(v) 106(g),110(g) 8. BD ( 1) C 3 - C 4 1.98098 -0.68187 110(g),115(g),112(v),119(v) 33(v),63(v),114(g),117(g) 32(v),62(v) 9. BD ( 1) C 3 - H 9 1.98306 -0.51230 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68187 113(g),118(g),114(v),120(v) 43(v),73(v),117(g),119(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66514 -0.23790 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98306 -0.51230 110(v),118(v),42(v),62(v) 113(g),115(g) 13. BD ( 1) C 5 - C 6 1.98098 -0.68187 107(g),115(g),109(v),117(v) 23(v),53(v),119(g),120(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98306 -0.51230 107(v),113(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98306 -0.51230 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04069 33(v),73(v),110(v),118(v) 112(v),120(v) 17. CR ( 1) C 2 1.99911 -10.04069 23(v),43(v),107(v),113(v) 109(v),114(v) 18. CR ( 1) C 3 1.99911 -10.04069 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04069 43(v),63(v),110(v),118(v) 114(v),119(v) 20. CR ( 1) C 5 1.99911 -10.04069 53(v),73(v),107(v),113(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04069 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00482 1.27841 23. RY*( 2) C 1 0.00273 0.71503 24. RY*( 3) C 1 0.00061 1.93059 25. RY*( 4) C 1 0.00040 0.76545 26. RY*( 5) C 1 0.00023 1.11019 27. RY*( 6) C 1 0.00010 2.42524 28. RY*( 7) C 1 0.00005 3.50316 29. RY*( 8) C 1 0.00001 2.57090 30. RY*( 9) C 1 0.00000 1.79010 31. RY*( 10) C 1 0.00001 2.85266 32. RY*( 1) C 2 0.00482 1.27841 33. RY*( 2) C 2 0.00273 0.71503 34. RY*( 3) C 2 0.00061 1.93059 35. RY*( 4) C 2 0.00040 0.76545 36. RY*( 5) C 2 0.00023 1.11019 37. RY*( 6) C 2 0.00010 2.42524 38. RY*( 7) C 2 0.00005 3.50316 39. RY*( 8) C 2 0.00001 2.43656 40. RY*( 9) C 2 0.00000 1.79010 41. RY*( 10) C 2 0.00001 2.98699 42. RY*( 1) C 3 0.00482 1.27841 43. RY*( 2) C 3 0.00273 0.71503 44. RY*( 3) C 3 0.00061 1.93059 45. RY*( 4) C 3 0.00040 0.76545 46. RY*( 5) C 3 0.00023 1.11019 47. RY*( 6) C 3 0.00010 2.42524 48. RY*( 7) C 3 0.00005 3.50316 49. RY*( 8) C 3 0.00001 2.43656 50. RY*( 9) C 3 0.00000 1.79010 51. RY*( 10) C 3 0.00001 2.98699 52. RY*( 1) C 4 0.00482 1.27841 53. RY*( 2) C 4 0.00273 0.71503 54. RY*( 3) C 4 0.00061 1.93059 55. RY*( 4) C 4 0.00040 0.76545 56. RY*( 5) C 4 0.00023 1.11019 57. RY*( 6) C 4 0.00010 2.42524 58. RY*( 7) C 4 0.00005 3.50316 59. RY*( 8) C 4 0.00001 2.57090 60. RY*( 9) C 4 0.00000 1.79010 61. RY*( 10) C 4 0.00001 2.85266 62. RY*( 1) C 5 0.00482 1.27841 63. RY*( 2) C 5 0.00273 0.71503 64. RY*( 3) C 5 0.00061 1.93059 65. RY*( 4) C 5 0.00040 0.76545 66. RY*( 5) C 5 0.00023 1.11019 67. RY*( 6) C 5 0.00010 2.42524 68. RY*( 7) C 5 0.00005 3.50316 69. RY*( 8) C 5 0.00001 2.43673 70. RY*( 9) C 5 0.00000 1.79010 71. RY*( 10) C 5 0.00001 2.98682 72. RY*( 1) C 6 0.00482 1.27841 73. RY*( 2) C 6 0.00273 0.71503 74. RY*( 3) C 6 0.00061 1.93059 75. RY*( 4) C 6 0.00040 0.76545 76. RY*( 5) C 6 0.00023 1.11019 77. RY*( 6) C 6 0.00010 2.42524 78. RY*( 7) C 6 0.00005 3.50316 79. RY*( 8) C 6 0.00001 2.43673 80. RY*( 9) C 6 0.00000 1.79010 81. RY*( 10) C 6 0.00001 2.98682 82. RY*( 1) H 7 0.00083 0.57378 83. RY*( 2) H 7 0.00012 2.23639 84. RY*( 3) H 7 0.00006 2.54043 85. RY*( 4) H 7 0.00001 3.02174 86. RY*( 1) H 8 0.00083 0.57378 87. RY*( 2) H 8 0.00012 2.23639 88. RY*( 3) H 8 0.00006 2.54043 89. RY*( 4) H 8 0.00001 3.02174 90. RY*( 1) H 9 0.00083 0.57378 91. RY*( 2) H 9 0.00012 2.23639 92. RY*( 3) H 9 0.00006 2.54043 93. RY*( 4) H 9 0.00001 3.02174 94. RY*( 1) H 10 0.00083 0.57378 95. RY*( 2) H 10 0.00012 2.23639 96. RY*( 3) H 10 0.00006 2.54043 97. RY*( 4) H 10 0.00001 3.02174 98. RY*( 1) H 11 0.00083 0.57378 99. RY*( 2) H 11 0.00012 2.23639 100. RY*( 3) H 11 0.00006 2.54043 101. RY*( 4) H 11 0.00001 3.02174 102. RY*( 1) H 12 0.00083 0.57378 103. RY*( 2) H 12 0.00012 2.23639 104. RY*( 3) H 12 0.00006 2.54043 105. RY*( 4) H 12 0.00001 3.02174 106. BD*( 1) C 1 - C 2 0.01575 0.58793 107. BD*( 1) C 1 - C 6 0.01575 0.58793 108. BD*( 2) C 1 - C 6 0.33259 0.04284 116(v),111(v),25(g),75(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48620 110. BD*( 1) C 2 - C 3 0.01575 0.58793 111. BD*( 2) C 2 - C 3 0.33259 0.04284 116(v),108(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01225 0.48620 113. BD*( 1) C 3 - C 4 0.01575 0.58793 114. BD*( 1) C 3 - H 9 0.01225 0.48620 115. BD*( 1) C 4 - C 5 0.01575 0.58793 116. BD*( 2) C 4 - C 5 0.33259 0.04284 111(v),108(v),55(g),65(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48620 118. BD*( 1) C 5 - C 6 0.01575 0.58793 119. BD*( 1) C 5 - H 11 0.01225 0.48620 120. BD*( 1) C 6 - H 12 0.01225 0.48620 ------------------------------- Total Lewis 40.77434 ( 97.0818%) Valence non-Lewis 1.16574 ( 2.7756%) Rydberg non-Lewis 0.05993 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Full mass-weighted force constant matrix: Low frequencies --- -0.0089 -0.0044 -0.0044 13.2763 13.2763 17.0343 Low frequencies --- 414.3932 414.3932 621.2129 Diagonal vibrational polarizability: 0.2793354 0.2793583 4.1540216 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E2U E2U E2G Frequencies -- 414.3932 414.3932 621.2129 Red. masses -- 2.9387 2.9387 6.0756 Frc consts -- 0.2973 0.2973 1.3814 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 0.08 0.00 0.00 0.23 0.15 0.12 0.00 2 6 0.00 0.00 0.16 0.00 0.00 -0.18 0.15 0.22 0.00 3 6 0.00 0.00 -0.24 0.00 0.00 -0.04 -0.29 0.20 0.00 4 6 0.00 0.00 0.08 0.00 0.00 0.23 -0.15 -0.12 0.00 5 6 0.00 0.00 0.16 0.00 0.00 -0.18 -0.15 -0.22 0.00 6 6 0.00 0.00 -0.24 0.00 0.00 -0.04 0.29 -0.20 0.00 7 1 0.00 0.00 0.18 0.00 0.00 0.49 -0.21 0.11 0.00 8 1 0.00 0.00 0.34 0.00 0.00 -0.40 0.29 -0.03 0.00 9 1 0.00 0.00 -0.52 0.00 0.00 -0.09 -0.33 0.14 0.00 10 1 0.00 0.00 0.18 0.00 0.00 0.49 0.21 -0.11 0.00 11 1 0.00 0.00 0.34 0.00 0.00 -0.40 -0.29 0.03 0.00 12 1 0.00 0.00 -0.52 0.00 0.00 -0.09 0.33 -0.14 0.00 4 5 6 E2G A2U B2G Frequencies -- 621.2129 693.5550 718.2096 Red. masses -- 6.0756 1.0848 3.8671 Frc consts -- 1.3814 0.3074 1.1753 IR Inten -- 0.0000 74.2502 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.34 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 -0.29 -0.05 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.14 -0.10 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 0.05 -0.34 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 0.29 0.05 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.14 0.10 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.07 0.34 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.16 -0.26 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.05 0.23 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.07 -0.34 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.16 0.26 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.05 -0.23 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 E1G E1G E2U Frequencies -- 864.5010 864.5010 973.9502 Red. masses -- 1.2476 1.2476 1.3600 Frc consts -- 0.5493 0.5493 0.7601 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.02 2 6 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.08 3 6 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.10 4 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.02 5 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.08 6 6 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.10 7 1 0.00 0.00 0.08 0.00 0.00 0.57 0.00 0.00 0.10 8 1 0.00 0.00 -0.45 0.00 0.00 0.35 0.00 0.00 0.43 9 1 0.00 0.00 -0.53 0.00 0.00 -0.22 0.00 0.00 -0.53 10 1 0.00 0.00 -0.08 0.00 0.00 -0.57 0.00 0.00 0.10 11 1 0.00 0.00 0.45 0.00 0.00 -0.35 0.00 0.00 0.43 12 1 0.00 0.00 0.53 0.00 0.00 0.22 0.00 0.00 -0.53 10 11 12 E2U B2G B1U Frequencies -- 973.9502 1012.5900 1017.9114 Red. masses -- 1.3600 1.2240 6.5557 Frc consts -- 0.7601 0.7394 4.0021 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 0.07 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 0.07 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 0.56 0.00 0.00 0.40 0.00 0.29 0.00 8 1 0.00 0.00 -0.37 0.00 0.00 -0.40 -0.25 -0.14 0.00 9 1 0.00 0.00 -0.19 0.00 0.00 0.40 0.25 -0.14 0.00 10 1 0.00 0.00 0.56 0.00 0.00 -0.40 0.00 0.29 0.00 11 1 0.00 0.00 -0.37 0.00 0.00 0.40 -0.25 -0.14 0.00 12 1 0.00 0.00 -0.19 0.00 0.00 -0.40 0.25 -0.14 0.00 13 14 15 A1G E1U E1U Frequencies -- 1019.4643 1066.6493 1066.6493 Red. masses -- 6.0152 1.6871 1.6871 Frc consts -- 3.6834 1.1309 1.1309 IR Inten -- 0.0000 3.3731 3.3726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 -0.05 0.10 0.00 -0.07 -0.06 0.00 2 6 0.24 0.14 0.00 0.11 0.02 0.00 0.01 0.09 0.00 3 6 0.24 -0.14 0.00 -0.03 -0.07 0.00 0.10 -0.05 0.00 4 6 0.00 -0.28 0.00 -0.05 0.10 0.00 -0.07 -0.06 0.00 5 6 -0.24 -0.14 0.00 0.11 0.02 0.00 0.01 0.09 0.00 6 6 -0.24 0.14 0.00 -0.03 -0.07 0.00 0.10 -0.05 0.00 7 1 0.00 0.30 0.00 -0.30 0.11 0.00 -0.45 -0.07 0.00 8 1 0.26 0.15 0.00 0.22 -0.15 0.00 -0.19 0.45 0.00 9 1 0.26 -0.15 0.00 -0.27 -0.47 0.00 0.13 -0.03 0.00 10 1 0.00 -0.30 0.00 -0.30 0.11 0.00 -0.45 -0.07 0.00 11 1 -0.26 -0.15 0.00 0.22 -0.15 0.00 -0.19 0.45 0.00 12 1 -0.26 0.15 0.00 -0.27 -0.47 0.00 0.13 -0.03 0.00 16 17 18 B2U E2G E2G Frequencies -- 1179.6976 1202.5974 1202.5974 Red. masses -- 1.0811 1.1346 1.1346 Frc consts -- 0.8864 0.9668 0.9668 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 0.03 0.00 0.00 0.05 0.00 0.00 2 6 -0.02 0.03 0.00 0.02 -0.02 0.00 -0.03 0.05 0.00 3 6 -0.02 -0.03 0.00 0.03 0.05 0.00 0.00 0.00 0.00 4 6 0.03 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 5 6 -0.02 0.03 0.00 -0.02 0.02 0.00 0.03 -0.05 0.00 6 6 -0.02 -0.03 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 7 1 0.41 0.00 0.00 0.30 0.00 0.00 0.49 0.00 0.00 8 1 -0.20 0.35 0.00 0.14 -0.24 0.00 -0.25 0.44 0.00 9 1 -0.20 -0.35 0.00 0.29 0.50 0.00 -0.01 -0.01 0.00 10 1 0.41 0.00 0.00 -0.30 0.00 0.00 -0.49 0.00 0.00 11 1 -0.20 0.35 0.00 -0.14 0.24 0.00 0.25 -0.44 0.00 12 1 -0.20 -0.35 0.00 -0.29 -0.50 0.00 0.01 0.01 0.00 19 20 21 B2U A2G E1U Frequencies -- 1355.3950 1380.9156 1524.6351 Red. masses -- 6.6418 1.2476 2.0340 Frc consts -- 7.1890 1.4017 2.7857 IR Inten -- 0.0000 0.0000 6.6434 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 0.13 -0.05 0.00 2 6 -0.15 0.25 0.00 -0.03 0.05 0.00 -0.08 -0.04 0.00 3 6 -0.15 -0.25 0.00 0.03 0.05 0.00 0.03 0.14 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 0.13 -0.05 0.00 5 6 -0.15 0.25 0.00 0.03 -0.05 0.00 -0.08 -0.04 0.00 6 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 0.03 0.14 0.00 7 1 -0.29 0.00 0.00 0.40 0.00 0.00 -0.46 -0.06 0.00 8 1 0.14 -0.25 0.00 0.20 -0.35 0.00 -0.09 -0.07 0.00 9 1 0.14 0.25 0.00 -0.20 -0.35 0.00 -0.28 -0.38 0.00 10 1 -0.29 0.00 0.00 -0.40 0.00 0.00 -0.46 -0.06 0.00 11 1 0.14 -0.25 0.00 -0.20 0.35 0.00 -0.09 -0.07 0.00 12 1 0.14 0.25 0.00 0.20 0.35 0.00 -0.28 -0.38 0.00 22 23 24 E1U E2G E2G Frequencies -- 1524.6351 1652.7206 1652.7206 Red. masses -- 2.0340 5.3850 5.3850 Frc consts -- 2.7857 8.6663 8.6663 IR Inten -- 6.6435 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.00 0.33 0.00 0.00 0.01 0.15 0.00 2 6 -0.07 0.13 0.00 -0.20 0.08 0.00 0.08 -0.29 0.00 3 6 0.11 0.02 0.00 0.19 0.07 0.00 0.08 0.29 0.00 4 6 -0.08 -0.08 0.00 -0.33 0.00 0.00 -0.01 -0.15 0.00 5 6 -0.07 0.13 0.00 0.20 -0.08 0.00 -0.08 0.29 0.00 6 6 0.11 0.02 0.00 -0.19 -0.07 0.00 -0.08 -0.29 0.00 7 1 0.28 -0.10 0.00 -0.42 0.00 0.00 -0.01 0.17 0.00 8 1 0.27 -0.46 0.00 -0.02 -0.26 0.00 -0.25 0.27 0.00 9 1 -0.04 -0.27 0.00 0.03 -0.25 0.00 -0.25 -0.27 0.00 10 1 0.28 -0.10 0.00 0.42 0.00 0.00 0.01 -0.17 0.00 11 1 0.27 -0.46 0.00 0.02 0.26 0.00 0.25 -0.27 0.00 12 1 -0.04 -0.27 0.00 -0.03 0.25 0.00 0.25 0.27 0.00 25 26 27 B1U E2G E2G Frequencies -- 3173.1968 3182.7632 3182.7632 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4273 6.4912 6.4912 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 0.02 0.00 0.00 -0.04 0.00 2 6 0.03 0.02 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 0.00 0.02 -0.01 0.00 0.04 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 5 6 0.03 0.02 0.00 0.04 0.02 0.00 0.00 0.00 0.00 6 6 -0.03 0.02 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 7 1 0.00 0.41 0.00 0.00 -0.27 0.00 0.00 0.51 0.00 8 1 -0.35 -0.20 0.00 0.50 0.29 0.00 -0.02 -0.01 0.00 9 1 0.35 -0.20 0.00 -0.27 0.15 0.00 -0.42 0.24 0.00 10 1 0.00 0.41 0.00 0.00 0.27 0.00 0.00 -0.51 0.00 11 1 -0.35 -0.20 0.00 -0.50 -0.29 0.00 0.02 0.01 0.00 12 1 0.35 -0.20 0.00 0.27 -0.15 0.00 0.42 -0.24 0.00 28 29 30 E1U E1U A1G Frequencies -- 3198.4347 3198.4347 3209.0229 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6017 6.6017 6.6723 IR Inten -- 46.6278 46.6247 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 2 6 0.04 0.03 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 3 6 0.02 -0.02 0.00 -0.04 0.02 0.00 -0.03 0.02 0.00 4 6 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 0.00 5 6 0.04 0.03 0.00 0.00 0.00 0.00 0.03 0.02 0.00 6 6 0.02 -0.02 0.00 -0.04 0.02 0.00 0.03 -0.02 0.00 7 1 0.00 -0.27 0.00 0.00 -0.51 0.00 0.00 0.41 0.00 8 1 -0.50 -0.29 0.00 -0.02 -0.01 0.00 0.35 0.20 0.00 9 1 -0.26 0.16 0.00 0.42 -0.24 0.00 0.35 -0.20 0.00 10 1 0.00 -0.27 0.00 0.00 -0.51 0.00 0.00 -0.41 0.00 11 1 -0.50 -0.29 0.00 -0.02 -0.01 0.00 -0.35 -0.20 0.00 12 1 -0.26 0.16 0.00 0.42 -0.24 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 -- 317.21544 317.21544 634.43088 X 0.96928 0.24595 0.00000 Y -0.24595 0.96928 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27304 0.27304 0.13652 Rotational constants (GHZ): 5.68932 5.68932 2.84466 Zero-point vibrational energy 264157.4 (Joules/Mol) 63.13514 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.22 596.22 893.79 893.79 997.87 (Kelvin) 1033.34 1243.82 1243.82 1401.30 1401.30 1456.89 1464.55 1466.78 1534.67 1534.67 1697.32 1730.27 1730.27 1950.11 1986.83 2193.61 2193.61 2377.89 2377.89 4565.52 4579.28 4579.28 4601.83 4601.83 4617.06 Zero-point correction= 0.100612 (Hartree/Particle) Thermal correction to Energy= 0.105002 Thermal correction to Enthalpy= 0.105946 Thermal correction to Gibbs Free Energy= 0.075496 Sum of electronic and zero-point Energies= -232.157602 Sum of electronic and thermal Energies= -232.153212 Sum of electronic and thermal Enthalpies= -232.152268 Sum of electronic and thermal Free Energies= -232.182718 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.890 17.147 64.088 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.722 Vibrational 64.112 11.186 4.387 Vibration 1 0.778 1.439 0.911 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.188076D-34 -34.725667 -79.958802 Total V=0 0.356993D+12 11.552659 26.600981 Vib (Bot) 0.920731D-46 -46.035867 -106.001502 Vib (Bot) 1 0.425535D+00 -0.371064 -0.854408 Vib (Bot) 2 0.425535D+00 -0.371064 -0.854408 Vib (V=0) 0.174767D+01 0.242459 0.558282 Vib (V=0) 1 0.115657D+01 0.063171 0.145456 Vib (V=0) 2 0.115657D+01 0.063171 0.145456 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.753723D+04 3.877212 8.927610 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064733 0.000000000 0.000037374 2 6 0.000064733 0.000000000 -0.000037374 3 6 0.000000000 0.000000000 -0.000074747 4 6 -0.000064733 0.000000000 -0.000037374 5 6 -0.000064733 0.000000000 0.000037374 6 6 0.000000000 0.000000000 0.000074747 7 1 -0.000034689 0.000000000 -0.000020028 8 1 -0.000034689 0.000000000 0.000020028 9 1 0.000000000 0.000000000 0.000040055 10 1 0.000034689 0.000000000 0.000020028 11 1 0.000034689 0.000000000 -0.000020028 12 1 0.000000000 0.000000000 -0.000040055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074747 RMS 0.000034621 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000017( 1) 3 C 2 -0.000052( 2) 1 -0.000079( 12) 4 C 3 -0.000069( 3) 2 -0.000159( 13) 1 0.000000( 22) 0 5 C 4 -0.000052( 4) 3 -0.000159( 14) 2 0.000000( 23) 0 6 C 5 -0.000017( 5) 4 -0.000079( 15) 3 0.000000( 24) 0 7 H 1 0.000040( 6) 6 0.000000( 16) 5 0.000000( 25) 0 8 H 2 0.000040( 7) 1 0.000000( 17) 6 0.000000( 26) 0 9 H 3 0.000040( 8) 2 0.000000( 18) 1 0.000000( 27) 0 10 H 4 0.000040( 9) 3 0.000000( 19) 2 0.000000( 28) 0 11 H 5 0.000040( 10) 4 0.000000( 20) 3 0.000000( 29) 0 12 H 6 0.000040( 11) 5 0.000000( 21) 4 0.000000( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000158557 RMS 0.000052697 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. Eigenvalues --- 0.03208 0.04120 0.05355 0.06959 0.07120 Eigenvalues --- 0.07120 0.12636 0.15440 0.16369 0.18448 Eigenvalues --- 0.19024 0.24227 0.24410 0.24629 0.29528 Eigenvalues --- 0.35162 0.35370 0.35569 0.35799 0.35848 Eigenvalues --- 0.36006 0.40513 0.42059 0.46230 0.49923 Eigenvalues --- 0.50926 0.59841 2.09251 2.52480 24.58622 Angle between quadratic step and forces= 62.98 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.63875 -0.00002 0.00000 -0.00007 -0.00007 2.63868 B2 2.63875 -0.00005 0.00000 -0.00007 -0.00007 2.63868 B3 2.63875 -0.00007 0.00000 -0.00007 -0.00007 2.63868 B4 2.63875 -0.00005 0.00000 -0.00007 -0.00007 2.63868 B5 2.63875 -0.00002 0.00000 -0.00007 -0.00007 2.63868 B6 2.05279 0.00004 0.00000 0.00011 0.00011 2.05290 B7 2.05279 0.00004 0.00000 0.00011 0.00011 2.05290 B8 2.05279 0.00004 0.00000 0.00011 0.00011 2.05290 B9 2.05279 0.00004 0.00000 0.00011 0.00011 2.05290 B10 2.05279 0.00004 0.00000 0.00011 0.00011 2.05290 B11 2.05279 0.00004 0.00000 0.00011 0.00011 2.05290 A1 2.09439 -0.00008 0.00000 0.00000 0.00000 2.09439 A2 2.09439 -0.00016 0.00000 0.00000 0.00000 2.09439 A3 2.09440 -0.00016 0.00000 0.00000 0.00000 2.09440 A4 2.09439 -0.00008 0.00000 0.00000 0.00000 2.09439 A5 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A8 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000159 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-2.081649D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3964 -DE/DX = 0.0 ! ! B2 1.3964 -DE/DX = -0.0001 ! ! B3 1.3964 -DE/DX = -0.0001 ! ! B4 1.3964 -DE/DX = -0.0001 ! ! B5 1.3964 -DE/DX = 0.0 ! ! B6 1.0863 -DE/DX = 0.0 ! ! B7 1.0863 -DE/DX = 0.0 ! ! B8 1.0863 -DE/DX = 0.0 ! ! B9 1.0863 -DE/DX = 0.0 ! ! B10 1.0863 -DE/DX = 0.0 ! ! B11 1.0863 -DE/DX = 0.0 ! ! A1 120.0 -DE/DX = -0.0001 ! ! A2 120.0 -DE/DX = -0.0002 ! ! A3 120.0 -DE/DX = -0.0002 ! ! A4 120.0 -DE/DX = -0.0001 ! ! A5 120.0 -DE/DX = 0.0 ! ! A6 120.0 -DE/DX = 0.0 ! ! A7 120.0 -DE/DX = 0.0 ! ! A8 120.0 -DE/DX = 0.0 ! ! A9 120.0 -DE/DX = 0.0 ! ! A10 120.0 -DE/DX = 0.0 ! ! D1 0.0 -DE/DX = 0.0 ! ! D2 0.0 -DE/DX = 0.0 ! ! D3 0.0 -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|UNPC-UNK|Freq|RB3LYP|6-31G(d,p)|C6H6|PCUSER|10-Mar-2011|1||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Benzene Frequency|| 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,D2,0|C,5,B5, 4,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,B11,5,A10,4,D9,0||B1=1.39636 426|B2=1.396364|B3=1.39636426|B4=1.39636426|B5=1.396364|B6=1.08629|B7= 1.08629023|B8=1.08629023|B9=1.08629|B10=1.08629023|B11=1.08629023|A1=1 19.99999378|A2=119.99999378|A3=120.00001244|A4=119.99999378|A5=119.999 99378|A6=120.00001318|A7=119.99999303|A8=119.99999378|A9=120.00001318| A10=119.99999303|D1=0.|D2=0.|D3=0.|D4=180.|D5=180.|D6=180.|D7=180.|D8= 180.|D9=180.||Version=IA32W-G03RevE.01|State=1-A1G|HF=-232.2582143|RMS D=9.909e-009|RMSF=3.462e-005|ZeroPoint=0.1006123|Thermal=0.1050019|Dip ole=0.,0.,0.|DipoleDeriv=0.0809534,0.,0.0857255,0.,-0.1086369,0.,0.085 7255,0.,-0.0180339,0.0809747,0.,-0.0857408,0.,-0.10864,0.,-0.0857308,0 .,-0.0180304,-0.0675285,0.,0.0000076,0.,-0.10864,0.,-0.0000025,0.,0.13 04728,0.0809534,0.,0.0857255,0.,-0.1086369,0.,0.0857255,0.,-0.0180339, 0.0809747,0.,-0.0857408,0.,-0.10864,0.,-0.0857308,0.,-0.0180304,-0.067 5285,0.,0.0000076,0.,-0.10864,0.,-0.0000025,0.,0.1304728,-0.0758047,0. ,-0.0767875,0.,0.1086329,0.,-0.0767875,0.,0.0128618,-0.0758111,0.,0.07 67921,0.,0.108639,0.,0.0767963,0.,0.0128609,0.0571986,0.,0.0000031,0., 0.108639,0.,-0.000001,0.,-0.1201488,-0.0758047,0.,-0.0767875,0.,0.1086 329,0.,-0.0767875,0.,0.0128618,-0.0758111,0.,0.0767921,0.,0.108639,0., 0.0767963,0.,0.0128609,0.0571986,0.,0.0000031,0.,0.108639,0.,-0.000001 ,0.,-0.1201488|Polar=71.7928435,0.,21.4252889,-0.000054,0.,71.7929058| PG=D06H [3C2'(H1C1.C1H1)]|NImag=0||0.72511103,0.,0.13235829,0.03138121 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0.,0.,-0.00130799,0.,0.,0.00032867,0.,0.,-0.00395465,0.,0.,0.02548429, -0.00307922,0.,-0.00109614,-0.00092736,0.,-0.00082074,-0.00169110,0.,- 0.00565124,0.02945606,0.,-0.01035555,0.12033835,0.,-0.12950369,-0.0150 7576,0.,0.01184230,-0.00085765,0.,0.00047751,0.00013899,0.,0.00015667, 0.00154030,0.,-0.00070487,-0.00034215,0.,0.00108330,-0.12995422,0.,0.1 3368417,0.00489461,0.,0.02867388,-0.00475077,0.,0.00200900,-0.00135615 ,0.,0.,-0.00475077,0.,-0.00200900,0.00489461,0.,-0.02867388,-0.0600263 1,0.,0.,0.00101837,0.,-0.00045461,0.00008339,0.,0.00154030,0.00023692, 0.,0.,0.00008339,0.,-0.00154030,0.00101837,0.,0.00045461,0.05865507,0. ,0.00258169,0.,0.,0.00712307,0.,0.,-0.00039876,0.,0.,0.00712307,0.,0., 0.00258169,0.,0.,-0.03593590,0.,0.,-0.00395465,0.,0.,0.00032867,0.,0., -0.00130799,0.,0.,0.00032867,0.,0.,-0.00395465,0.,0.,0.02548429,-0.003 04201,0.,-0.01171033,0.00325078,0.,0.00075753,0.,0.,0.00078549,-0.0032 5078,0.,0.00075753,0.00304201,0.,-0.01171033,0.,0.,-0.33793582,0.00022 968,0.,0.00088851,-0.00017500,0.,-0.00070487,0.,0.,-0.00008405,0.00017 500,0.,-0.00070487,-0.00022968,0.,0.00088851,0.,0.,0.35877148||-0.0000 6473,0.,-0.00003737,-0.00006473,0.,0.00003737,0.,0.,0.00007475,0.00006 473,0.,0.00003737,0.00006473,0.,-0.00003737,0.,0.,-0.00007475,0.000034 69,0.,0.00002003,0.00003469,0.,-0.00002003,0.,0.,-0.00004006,-0.000034 69,0.,-0.00002003,-0.00003469,0.,0.00002003,0.,0.,0.00004006|||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 10 22:34:54 2011.