Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3748. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jc5516\3rdyearlab\JDC_BENZENE_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- benzene optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.39621 0. C 1.20916 0.69811 0. C 1.20916 -0.69811 0. C 0. -1.39621 0. C -1.20916 -0.69811 0. C -1.20916 0.69811 0. H 0. 2.48228 0. H 2.14971 1.24114 0. H 2.14971 -1.24114 0. H 0. -2.48228 0. H -2.14971 -1.24114 0. H -2.14971 1.24114 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396213 0.000000 2 6 0 1.209156 0.698107 0.000000 3 6 0 1.209156 -0.698107 0.000000 4 6 0 0.000000 -1.396213 0.000000 5 6 0 -1.209156 -0.698107 0.000000 6 6 0 -1.209156 0.698107 0.000000 7 1 0 0.000000 2.482276 0.000000 8 1 0 2.149714 1.241138 0.000000 9 1 0 2.149714 -1.241138 0.000000 10 1 0 0.000000 -2.482276 0.000000 11 1 0 -2.149714 -1.241138 0.000000 12 1 0 -2.149714 1.241138 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396213 0.000000 3 C 2.418312 1.396214 0.000000 4 C 2.792426 2.418312 1.396213 0.000000 5 C 2.418312 2.792427 2.418312 1.396213 0.000000 6 C 1.396213 2.418312 2.792427 2.418312 1.396214 7 H 1.086063 2.155300 3.402484 3.878489 3.402484 8 H 2.155300 1.086063 2.155301 3.402483 3.878489 9 H 3.402483 2.155301 1.086063 2.155300 3.402483 10 H 3.878489 3.402484 2.155300 1.086063 2.155300 11 H 3.402483 3.878489 3.402483 2.155300 1.086063 12 H 2.155300 3.402483 3.878489 3.402483 2.155301 6 7 8 9 10 6 C 0.000000 7 H 2.155300 0.000000 8 H 3.402483 2.482276 0.000000 9 H 3.878489 4.299428 2.482276 0.000000 10 H 3.402484 4.964552 4.299428 2.482276 0.000000 11 H 2.155301 4.299428 4.964552 4.299428 2.482276 12 H 1.086063 2.482276 4.299428 4.964552 4.299428 11 12 11 H 0.000000 12 H 2.482276 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396213 0.000000 2 6 0 1.209156 0.698106 0.000000 3 6 0 1.209156 -0.698106 0.000000 4 6 0 0.000000 -1.396213 0.000000 5 6 0 -1.209156 -0.698106 0.000000 6 6 0 -1.209156 0.698106 0.000000 7 1 0 0.000000 2.482276 0.000000 8 1 0 2.149714 1.241138 0.000000 9 1 0 2.149714 -1.241138 0.000000 10 1 0 0.000000 -2.482276 0.000000 11 1 0 -2.149714 -1.241138 0.000000 12 1 0 -2.149714 1.241138 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6906593 5.6906593 2.8453296 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 26 symmetry adapted cartesian basis functions of B2U symmetry. There are 19 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 26 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2632875864 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 4.39D-04 NBF= 26 19 6 9 6 9 26 19 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 6 9 6 9 26 19 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2G) (A2U) (A1G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (B2U) (A1G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=29961454. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258201601 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10773748D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=29903502. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.31D-14 1.11D-08 XBig12= 8.69D+01 5.70D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.31D-14 1.11D-08 XBig12= 3.13D+01 1.97D+00. 9 vectors produced by pass 2 Test12= 2.31D-14 1.11D-08 XBig12= 1.60D+00 3.19D-01. 9 vectors produced by pass 3 Test12= 2.31D-14 1.11D-08 XBig12= 2.93D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 2.31D-14 1.11D-08 XBig12= 2.52D-04 4.67D-03. 9 vectors produced by pass 5 Test12= 2.31D-14 1.11D-08 XBig12= 1.78D-06 3.69D-04. 8 vectors produced by pass 6 Test12= 2.31D-14 1.11D-08 XBig12= 8.04D-09 2.13D-05. 5 vectors produced by pass 7 Test12= 2.31D-14 1.11D-08 XBig12= 4.01D-11 1.76D-06. 3 vectors produced by pass 8 Test12= 2.31D-14 1.11D-08 XBig12= 3.45D-13 1.18D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 70 with 9 vectors. Isotropic polarizability for W= 0.000000 54.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E2G) (E2G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (B2U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18685 -0.84677 -0.74004 -0.74004 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51794 -0.45822 -0.43854 -0.41656 Alpha occ. eigenvalues -- -0.41656 -0.35997 -0.33961 -0.33961 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00267 0.09117 0.14517 0.14517 Alpha virt. eigenvalues -- 0.16189 0.18187 0.18187 0.19074 0.30072 Alpha virt. eigenvalues -- 0.30072 0.31820 0.31820 0.46726 0.52702 Alpha virt. eigenvalues -- 0.54832 0.55040 0.56113 0.59184 0.60124 Alpha virt. eigenvalues -- 0.60124 0.60154 0.60154 0.62466 0.62466 Alpha virt. eigenvalues -- 0.66712 0.66712 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82631 0.84428 0.84428 0.92466 0.93699 Alpha virt. eigenvalues -- 0.93699 0.95844 1.07892 1.07892 1.12961 Alpha virt. eigenvalues -- 1.12961 1.20178 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42837 1.42837 1.43162 1.43162 Alpha virt. eigenvalues -- 1.75003 1.75782 1.81488 1.88212 1.92376 Alpha virt. eigenvalues -- 1.92376 1.96912 1.96912 1.97802 1.97802 Alpha virt. eigenvalues -- 2.02382 2.07415 2.07415 2.29652 2.29652 Alpha virt. eigenvalues -- 2.35668 2.35668 2.36699 2.41103 2.41496 Alpha virt. eigenvalues -- 2.41496 2.44331 2.44331 2.49463 2.49463 Alpha virt. eigenvalues -- 2.52597 2.59337 2.60037 2.60037 2.65785 Alpha virt. eigenvalues -- 2.77195 2.81147 2.81147 3.04929 3.04929 Alpha virt. eigenvalues -- 3.19263 3.23528 3.24815 3.24815 3.39476 Alpha virt. eigenvalues -- 3.50923 3.50923 3.95287 4.13045 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43904 4.43904 4.83090 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 1 1 C 1S 0.40513 0.57308 0.00000 0.00000 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 0.49630 0.49650 -0.28665 17 2S 0.01974 0.01420 0.02460 0.02498 -0.01442 18 2PX 0.00012 0.00013 -0.00008 -0.00008 0.00018 19 2PY 0.00007 -0.00023 0.00013 -0.00018 -0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 -0.00289 -0.00501 -0.01000 0.00577 22 3PX -0.00030 -0.00046 0.00070 0.00158 -0.00177 23 3PY -0.00017 0.00124 -0.00046 0.00177 0.00046 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00394 -0.00276 -0.00472 -0.00445 0.00245 26 4YY -0.00400 -0.00273 -0.00480 -0.00432 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 0.49630 -0.49650 -0.28665 32 2S 0.01974 -0.01420 0.02460 -0.02498 -0.01442 33 2PX 0.00012 -0.00013 -0.00008 0.00008 0.00018 34 2PY -0.00007 -0.00023 -0.00013 -0.00018 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 0.00289 -0.00501 0.01000 0.00577 37 3PX -0.00030 0.00046 0.00070 -0.00158 -0.00177 38 3PY 0.00017 0.00124 0.00046 0.00177 -0.00046 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00394 0.00276 -0.00472 0.00445 0.00245 41 4YY -0.00400 0.00273 -0.00480 0.00432 0.00261 42 4ZZ -0.00406 0.00278 -0.00482 0.00471 0.00272 43 4XY -0.00006 0.00004 -0.00003 0.00000 -0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40513 -0.57308 0.00000 0.00000 0.57330 47 2S 0.01974 -0.02840 0.00000 0.00000 0.02884 48 2PX 0.00000 0.00000 -0.00030 0.00023 0.00000 49 2PY -0.00014 0.00000 0.00000 0.00000 0.00018 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 0.00579 0.00000 0.00000 -0.01154 52 3PX 0.00000 0.00000 0.00150 -0.00148 0.00000 53 3PY 0.00035 0.00044 0.00000 0.00000 -0.00260 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00403 0.00554 0.00000 0.00000 -0.00502 56 4YY -0.00391 0.00544 0.00000 0.00000 -0.00510 57 4ZZ -0.00406 0.00557 0.00000 0.00000 -0.00543 58 4XY 0.00000 0.00000 -0.00004 0.00014 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40513 -0.28654 -0.49630 0.49650 -0.28665 62 2S 0.01974 -0.01420 -0.02460 0.02498 -0.01442 63 2PX -0.00012 0.00013 -0.00008 0.00008 -0.00018 64 2PY -0.00007 -0.00023 0.00013 0.00018 0.00013 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00254 0.00289 0.00501 -0.01000 0.00577 67 3PX 0.00030 -0.00046 0.00070 -0.00158 0.00177 68 3PY 0.00017 0.00124 -0.00046 -0.00177 -0.00046 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00394 0.00276 0.00472 -0.00445 0.00245 71 4YY -0.00400 0.00273 0.00480 -0.00432 0.00261 72 4ZZ -0.00406 0.00278 0.00482 -0.00471 0.00272 73 4XY 0.00006 -0.00004 -0.00003 0.00000 0.00008 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40513 0.28654 -0.49630 -0.49650 -0.28665 77 2S 0.01974 0.01420 -0.02460 -0.02498 -0.01442 78 2PX -0.00012 -0.00013 -0.00008 -0.00008 -0.00018 79 2PY 0.00007 -0.00023 -0.00013 0.00018 -0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00254 -0.00289 0.00501 0.01000 0.00577 82 3PX 0.00030 0.00046 0.00070 0.00158 0.00177 83 3PY -0.00017 0.00124 0.00046 -0.00177 0.00046 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00394 -0.00276 0.00472 0.00445 0.00245 86 4YY -0.00400 -0.00273 0.00480 0.00432 0.00261 87 4ZZ 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0.00000 0.00000 0.00000 0.00011 0.00000 116 12 H 1S 0.03804 0.03015 0.01005 0.00000 0.00190 117 2S 0.02565 0.02845 0.00948 0.00000 0.00267 118 3PX 0.00109 -0.00003 0.00025 0.00000 0.00004 119 3PY 0.00036 0.00025 0.00012 0.00000 -0.00005 120 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 86 87 88 89 90 86 4YY 0.00115 87 4ZZ 0.00010 0.00092 88 4XY 0.00000 0.00000 0.00132 89 4XZ 0.00000 0.00000 0.00000 0.00039 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00060 91 7 H 1S 0.00009 0.00000 0.00005 0.00000 0.00000 92 2S 0.00095 0.00008 0.00012 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00003 0.00000 0.00008 0.00000 0.00000 112 2S -0.00016 0.00008 0.00037 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00111 -0.00072 0.00269 0.00000 0.00000 117 2S -0.00171 -0.00090 0.00067 0.00000 0.00000 118 3PX -0.00007 -0.00005 0.00005 0.00000 0.00000 119 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 91 92 93 94 95 91 7 H 1S 0.22183 92 2S 0.12067 0.17049 93 3PX 0.00000 0.00000 0.00013 94 3PY 0.00000 0.00000 0.00000 0.00054 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 96 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 98 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00002 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 118 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 8 H 1S 0.22183 97 2S 0.12067 0.17049 98 3PX 0.00000 0.00000 0.00043 99 3PY 0.00000 0.00000 0.00000 0.00023 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 101 9 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.22183 102 2S 0.12067 0.17049 103 3PX 0.00000 0.00000 0.00043 104 3PY 0.00000 0.00000 0.00000 0.00023 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 106 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 107 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 108 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 109 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.22183 107 2S 0.12067 0.17049 108 3PX 0.00000 0.00000 0.00013 109 3PY 0.00000 0.00000 0.00000 0.00054 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 111 11 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 112 2S -0.00090 -0.00453 -0.00004 -0.00001 0.00000 113 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.22183 112 2S 0.12067 0.17049 113 3PX 0.00000 0.00000 0.00043 114 3PY 0.00000 0.00000 0.00000 0.00023 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22183 117 2S 0.12067 0.17049 118 3PX 0.00000 0.00000 0.00043 119 3PY 0.00000 0.00000 0.00000 0.00023 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71314 3 2PX 0.76139 4 2PY 0.74559 5 2PZ 0.56284 6 3S 0.50815 7 3PX 0.16468 8 3PY 0.21451 9 3PZ 0.42622 10 4XX 0.00047 11 4YY 0.00085 12 4ZZ -0.02442 13 4XY 0.01090 14 4XZ 0.00610 15 4YZ 0.00210 16 2 C 1S 1.99192 17 2S 0.71314 18 2PX 0.74954 19 2PY 0.75744 20 2PZ 0.56284 21 3S 0.50815 22 3PX 0.20205 23 3PY 0.17714 24 3PZ 0.42622 25 4XX -0.00025 26 4YY -0.00045 27 4ZZ -0.02442 28 4XY 0.01292 29 4XZ 0.00310 30 4YZ 0.00510 31 3 C 1S 1.99192 32 2S 0.71314 33 2PX 0.74954 34 2PY 0.75744 35 2PZ 0.56284 36 3S 0.50815 37 3PX 0.20205 38 3PY 0.17714 39 3PZ 0.42622 40 4XX -0.00025 41 4YY -0.00045 42 4ZZ -0.02442 43 4XY 0.01292 44 4XZ 0.00310 45 4YZ 0.00510 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.76139 49 2PY 0.74559 50 2PZ 0.56284 51 3S 0.50815 52 3PX 0.16468 53 3PY 0.21451 54 3PZ 0.42622 55 4XX 0.00047 56 4YY 0.00085 57 4ZZ -0.02442 58 4XY 0.01090 59 4XZ 0.00610 60 4YZ 0.00210 61 5 C 1S 1.99192 62 2S 0.71314 63 2PX 0.74954 64 2PY 0.75744 65 2PZ 0.56284 66 3S 0.50815 67 3PX 0.20205 68 3PY 0.17714 69 3PZ 0.42622 70 4XX -0.00025 71 4YY -0.00045 72 4ZZ -0.02442 73 4XY 0.01292 74 4XZ 0.00310 75 4YZ 0.00510 76 6 C 1S 1.99192 77 2S 0.71314 78 2PX 0.74954 79 2PY 0.75744 80 2PZ 0.56284 81 3S 0.50815 82 3PX 0.20205 83 3PY 0.17714 84 3PZ 0.42622 85 4XX -0.00025 86 4YY -0.00045 87 4ZZ -0.02442 88 4XY 0.01292 89 4XZ 0.00310 90 4YZ 0.00510 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00195 94 3PY 0.00818 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36397 98 3PX 0.00662 99 3PY 0.00351 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36397 103 3PX 0.00662 104 3PY 0.00351 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36397 108 3PX 0.00195 109 3PY 0.00818 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36397 113 3PX 0.00662 114 3PY 0.00351 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36397 118 3PX 0.00662 119 3PY 0.00351 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803183 0.549522 -0.035801 -0.040519 -0.035801 0.549522 2 C 0.549522 4.803183 0.549522 -0.035801 -0.040519 -0.035801 3 C -0.035801 0.549522 4.803183 0.549522 -0.035801 -0.040519 4 C -0.040519 -0.035801 0.549522 4.803183 0.549522 -0.035801 5 C -0.035801 -0.040519 -0.035801 0.549522 4.803183 0.549522 6 C 0.549522 -0.035801 -0.040519 -0.035801 0.549522 4.803183 7 H 0.368561 -0.042251 0.004828 0.000600 0.004828 -0.042251 8 H -0.042251 0.368561 -0.042251 0.004828 0.000600 0.004828 9 H 0.004828 -0.042251 0.368561 -0.042251 0.004828 0.000600 10 H 0.000600 0.004828 -0.042251 0.368561 -0.042251 0.004828 11 H 0.004828 0.000600 0.004828 -0.042251 0.368561 -0.042251 12 H -0.042251 0.004828 0.000600 0.004828 -0.042251 0.368561 7 8 9 10 11 12 1 C 0.368561 -0.042251 0.004828 0.000600 0.004828 -0.042251 2 C -0.042251 0.368561 -0.042251 0.004828 0.000600 0.004828 3 C 0.004828 -0.042251 0.368561 -0.042251 0.004828 0.000600 4 C 0.000600 0.004828 -0.042251 0.368561 -0.042251 0.004828 5 C 0.004828 0.000600 0.004828 -0.042251 0.368561 -0.042251 6 C -0.042251 0.004828 0.000600 0.004828 -0.042251 0.368561 7 H 0.634531 -0.006454 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006454 0.634531 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634531 -0.006454 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006454 0.634531 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634531 -0.006454 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006454 0.634531 Mulliken charges: 1 1 C -0.084423 2 C -0.084423 3 C -0.084423 4 C -0.084423 5 C -0.084423 6 C -0.084423 7 H 0.084423 8 H 0.084423 9 H 0.084423 10 H 0.084423 11 H 0.084423 12 H 0.084423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 APT charges: 1 1 C -0.015246 2 C -0.015258 3 C -0.015258 4 C -0.015246 5 C -0.015258 6 C -0.015258 7 H 0.015260 8 H 0.015262 9 H 0.015262 10 H 0.015260 11 H 0.015262 12 H 0.015262 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000014 2 C 0.000004 3 C 0.000004 4 C 0.000014 5 C 0.000004 6 C 0.000004 Electronic spatial extent (au): = 458.0812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4725 YY= -31.4725 ZZ= -38.5315 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3530 YY= 2.3530 ZZ= -4.7060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6807 YYYY= -270.6807 ZZZZ= -39.8992 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2269 XXZZ= -60.4107 YYZZ= -60.4107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032632875864D+02 E-N=-9.438979580330D+02 KE= 2.299463935350D+02 Symmetry AG KE= 7.407544336559D+01 Symmetry B1G KE= 3.748028532650D+01 Symmetry B2G KE= 2.235105640621D+00 Symmetry B3G KE= 2.235105640621D+00 Symmetry AU KE= 2.436346766893D-16 Symmetry B1U KE= 1.864661542371D+00 Symmetry B2U KE= 7.177690710142D+01 Symmetry B3U KE= 4.027888491784D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.187930 15.870319 2 (E1U)--O -10.187665 15.875474 3 (E1U)--O -10.187665 15.875474 4 (E2G)--O -10.187112 15.885359 5 (E2G)--O -10.187112 15.885359 6 (B1U)--O -10.186845 15.893477 7 (A1G)--O -0.846768 1.490456 8 (E1U)--O -0.740044 1.605393 9 (E1U)--O -0.740044 1.605393 10 (E2G)--O -0.597401 1.464496 11 (E2G)--O -0.597401 1.464496 12 (A1G)--O -0.517945 0.936804 13 (B1U)--O -0.458222 1.301998 14 (B2U)--O -0.438537 1.446464 15 (E1U)--O -0.416564 1.212112 16 (E1U)--O -0.416564 1.212112 17 (A2U)--O -0.359971 0.932331 18 (E2G)--O -0.339615 1.390288 19 (E2G)--O -0.339615 1.390288 20 (E1G)--O -0.246908 1.117553 21 (E1G)--O -0.246908 1.117553 22 (E2U)--V 0.002669 1.352462 23 (E2U)--V 0.002669 1.352462 24 (A1G)--V 0.091170 0.908909 25 (E1U)--V 0.145166 0.956710 26 (E1U)--V 0.145166 0.956710 27 (B2G)--V 0.161892 1.640308 28 (E2G)--V 0.181869 1.212450 29 (E2G)--V 0.181869 1.212450 30 (B1U)--V 0.190741 1.131428 31 (E2G)--V 0.300724 1.472939 32 (E2G)--V 0.300724 1.472939 33 (E1U)--V 0.318203 1.525546 34 (E1U)--V 0.318203 1.525546 35 (B2U)--V 0.467264 1.458998 36 (A2U)--V 0.527015 1.993611 37 (B1U)--V 0.548319 2.908103 38 (A1G)--V 0.550398 1.681351 39 (A2G)--V 0.561133 1.936044 40 (A1G)--V 0.591841 1.506214 41 (E2G)--V 0.601242 2.488779 42 (E2G)--V 0.601242 2.488779 43 (E1G)--V 0.601536 2.040084 44 (E1G)--V 0.601536 2.040084 45 (E1U)--V 0.624665 1.981561 46 (E1U)--V 0.624665 1.981561 47 (E2U)--V 0.667124 2.202983 48 (E2U)--V 0.667124 2.202983 49 (B2G)--V 0.742512 2.250282 50 (E2G)--V 0.819898 2.601606 51 (E2G)--V 0.819898 2.601606 52 (B1U)--V 0.826314 2.918537 53 (E1U)--V 0.844281 2.381478 54 (E1U)--V 0.844281 2.381478 55 (A1G)--V 0.924663 2.493158 56 (E1U)--V 0.936993 2.434565 57 (E1U)--V 0.936993 2.434565 58 (A2G)--V 0.958440 2.939163 59 (E2G)--V 1.078918 2.075248 60 (E2G)--V 1.078918 2.075248 61 (E1U)--V 1.129608 2.258478 62 (E1U)--V 1.129608 2.258478 63 (B1U)--V 1.201781 2.358404 64 (B1G)--V 1.261739 2.396455 65 (A2U)--V 1.300384 2.363397 66 (E1G)--V 1.406663 2.491286 67 (E1G)--V 1.406663 2.491286 68 (E2U)--V 1.428369 2.555568 69 (E2U)--V 1.428369 2.555568 70 (E2G)--V 1.431621 2.478996 71 (E2G)--V 1.431621 2.478996 72 (A1G)--V 1.750031 2.893966 73 (B2U)--V 1.757823 3.068526 74 (A1G)--V 1.814885 3.088120 75 (B1U)--V 1.882123 2.983705 76 (E1U)--V 1.923762 3.299603 77 (E1U)--V 1.923762 3.299603 78 (E2G)--V 1.969120 3.307593 79 (E2G)--V 1.969120 3.307593 80 (E2U)--V 1.978022 3.022641 81 (E2U)--V 1.978022 3.022641 82 (B2G)--V 2.023822 2.966066 83 (E1U)--V 2.074151 3.347352 84 (E1U)--V 2.074151 3.347352 85 (E1G)--V 2.296522 3.515681 86 (E1G)--V 2.296522 3.515681 87 (E2G)--V 2.356677 3.484740 88 (E2G)--V 2.356677 3.484740 89 (A2U)--V 2.366990 3.251801 90 (B2U)--V 2.411026 3.272233 91 (E1G)--V 2.414959 3.342756 92 (E1G)--V 2.414959 3.342756 93 (E1U)--V 2.443308 3.813894 94 (E1U)--V 2.443308 3.813894 95 (E2G)--V 2.494631 4.091524 96 (E2G)--V 2.494631 4.091524 97 (B1U)--V 2.525968 3.849178 98 (A2G)--V 2.593369 3.753124 99 (E2U)--V 2.600372 3.594348 100 (E2U)--V 2.600372 3.594348 101 (A1U)--V 2.657853 3.926118 102 (B2G)--V 2.771948 3.826374 103 (E2G)--V 2.811469 4.249419 104 (E2G)--V 2.811469 4.249419 105 (E1U)--V 3.049290 4.437324 106 (E1U)--V 3.049290 4.437324 107 (B1U)--V 3.192628 5.012914 108 (A1G)--V 3.235281 4.849022 109 (E1U)--V 3.248154 4.868878 110 (E1U)--V 3.248154 4.868878 111 (A2G)--V 3.394763 4.946312 112 (E2G)--V 3.509233 5.397568 113 (E2G)--V 3.509233 5.397568 114 (B1U)--V 3.952871 5.926507 115 (A1G)--V 4.130453 10.116744 116 (E1U)--V 4.161865 10.149925 117 (E1U)--V 4.161865 10.149925 118 (E2G)--V 4.439043 9.908750 119 (E2G)--V 4.439043 9.908750 120 (B1U)--V 4.830899 10.081137 Total kinetic energy from orbitals= 2.299463935350D+02 Exact polarizability: 71.764 0.000 71.765 0.000 0.000 21.423 Approx polarizability: 119.408 0.000 119.408 0.000 0.000 32.010 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: benzene optimisation Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04020 2 C 1 S Val( 2S) 0.96398 -0.16543 3 C 1 S Ryd( 3S) 0.00055 1.21888 4 C 1 S Ryd( 4S) 0.00003 4.03375 5 C 1 px Val( 2p) 1.06445 -0.02929 6 C 1 px Ryd( 3p) 0.00435 0.69746 7 C 1 py Val( 2p) 1.19924 -0.04845 8 C 1 py Ryd( 3p) 0.00522 1.12598 9 C 1 pz Val( 2p) 0.99845 -0.09664 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00061 2.45709 12 C 1 dxz Ryd( 3d) 0.00051 1.95259 13 C 1 dyz Ryd( 3d) 0.00030 1.90680 14 C 1 dx2y2 Ryd( 3d) 0.00076 2.58476 15 C 1 dz2 Ryd( 3d) 0.00037 2.35776 16 C 2 S Cor( 1S) 1.99910 -10.04020 17 C 2 S Val( 2S) 0.96398 -0.16543 18 C 2 S Ryd( 3S) 0.00055 1.21888 19 C 2 S Ryd( 4S) 0.00003 4.03375 20 C 2 px Val( 2p) 1.16554 -0.04366 21 C 2 px Ryd( 3p) 0.00500 1.01885 22 C 2 py Val( 2p) 1.09815 -0.03408 23 C 2 py Ryd( 3p) 0.00456 0.80459 24 C 2 pz Val( 2p) 0.99845 -0.09664 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00072 2.55284 27 C 2 dxz Ryd( 3d) 0.00035 1.91824 28 C 2 dyz Ryd( 3d) 0.00046 1.94114 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.48901 30 C 2 dz2 Ryd( 3d) 0.00037 2.35776 31 C 3 S Cor( 1S) 1.99910 -10.04020 32 C 3 S Val( 2S) 0.96398 -0.16543 33 C 3 S Ryd( 3S) 0.00055 1.21888 34 C 3 S Ryd( 4S) 0.00003 4.03375 35 C 3 px Val( 2p) 1.16554 -0.04366 36 C 3 px Ryd( 3p) 0.00500 1.01885 37 C 3 py Val( 2p) 1.09815 -0.03408 38 C 3 py Ryd( 3p) 0.00456 0.80459 39 C 3 pz Val( 2p) 0.99845 -0.09664 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00072 2.55284 42 C 3 dxz Ryd( 3d) 0.00035 1.91824 43 C 3 dyz Ryd( 3d) 0.00046 1.94114 44 C 3 dx2y2 Ryd( 3d) 0.00065 2.48901 45 C 3 dz2 Ryd( 3d) 0.00037 2.35776 46 C 4 S Cor( 1S) 1.99910 -10.04020 47 C 4 S Val( 2S) 0.96398 -0.16543 48 C 4 S Ryd( 3S) 0.00055 1.21888 49 C 4 S Ryd( 4S) 0.00003 4.03375 50 C 4 px Val( 2p) 1.06445 -0.02929 51 C 4 px Ryd( 3p) 0.00435 0.69746 52 C 4 py Val( 2p) 1.19924 -0.04845 53 C 4 py Ryd( 3p) 0.00522 1.12598 54 C 4 pz Val( 2p) 0.99845 -0.09664 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00061 2.45709 57 C 4 dxz Ryd( 3d) 0.00051 1.95259 58 C 4 dyz Ryd( 3d) 0.00030 1.90680 59 C 4 dx2y2 Ryd( 3d) 0.00076 2.58476 60 C 4 dz2 Ryd( 3d) 0.00037 2.35776 61 C 5 S Cor( 1S) 1.99910 -10.04020 62 C 5 S Val( 2S) 0.96398 -0.16543 63 C 5 S Ryd( 3S) 0.00055 1.21888 64 C 5 S Ryd( 4S) 0.00003 4.03375 65 C 5 px Val( 2p) 1.16554 -0.04366 66 C 5 px Ryd( 3p) 0.00500 1.01885 67 C 5 py Val( 2p) 1.09815 -0.03408 68 C 5 py Ryd( 3p) 0.00456 0.80459 69 C 5 pz Val( 2p) 0.99845 -0.09664 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00072 2.55284 72 C 5 dxz Ryd( 3d) 0.00035 1.91824 73 C 5 dyz Ryd( 3d) 0.00046 1.94114 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.48901 75 C 5 dz2 Ryd( 3d) 0.00037 2.35776 76 C 6 S Cor( 1S) 1.99910 -10.04020 77 C 6 S Val( 2S) 0.96398 -0.16543 78 C 6 S Ryd( 3S) 0.00055 1.21888 79 C 6 S Ryd( 4S) 0.00003 4.03375 80 C 6 px Val( 2p) 1.16554 -0.04366 81 C 6 px Ryd( 3p) 0.00500 1.01885 82 C 6 py Val( 2p) 1.09815 -0.03408 83 C 6 py Ryd( 3p) 0.00456 0.80459 84 C 6 pz Val( 2p) 0.99845 -0.09664 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00072 2.55284 87 C 6 dxz Ryd( 3d) 0.00035 1.91824 88 C 6 dyz Ryd( 3d) 0.00046 1.94114 89 C 6 dx2y2 Ryd( 3d) 0.00065 2.48901 90 C 6 dz2 Ryd( 3d) 0.00037 2.35776 91 H 7 S Val( 1S) 0.76002 0.09829 92 H 7 S Ryd( 2S) 0.00083 0.57219 93 H 7 px Ryd( 2p) 0.00006 2.54064 94 H 7 py Ryd( 2p) 0.00042 3.02972 95 H 7 pz Ryd( 2p) 0.00012 2.23655 96 H 8 S Val( 1S) 0.76002 0.09829 97 H 8 S Ryd( 2S) 0.00083 0.57219 98 H 8 px Ryd( 2p) 0.00033 2.90745 99 H 8 py Ryd( 2p) 0.00015 2.66291 100 H 8 pz Ryd( 2p) 0.00012 2.23655 101 H 9 S Val( 1S) 0.76002 0.09829 102 H 9 S Ryd( 2S) 0.00083 0.57219 103 H 9 px Ryd( 2p) 0.00033 2.90745 104 H 9 py Ryd( 2p) 0.00015 2.66291 105 H 9 pz Ryd( 2p) 0.00012 2.23655 106 H 10 S Val( 1S) 0.76002 0.09829 107 H 10 S Ryd( 2S) 0.00083 0.57219 108 H 10 px Ryd( 2p) 0.00006 2.54064 109 H 10 py Ryd( 2p) 0.00042 3.02972 110 H 10 pz Ryd( 2p) 0.00012 2.23655 111 H 11 S Val( 1S) 0.76002 0.09829 112 H 11 S Ryd( 2S) 0.00083 0.57219 113 H 11 px Ryd( 2p) 0.00033 2.90745 114 H 11 py Ryd( 2p) 0.00015 2.66291 115 H 11 pz Ryd( 2p) 0.00012 2.23655 116 H 12 S Val( 1S) 0.76002 0.09829 117 H 12 S Ryd( 2S) 0.00083 0.57219 118 H 12 px Ryd( 2p) 0.00033 2.90745 119 H 12 py Ryd( 2p) 0.00015 2.66291 120 H 12 pz Ryd( 2p) 0.00012 2.23655 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23854 1.99910 4.22613 0.01331 6.23854 C 2 -0.23854 1.99910 4.22613 0.01331 6.23854 C 3 -0.23854 1.99910 4.22613 0.01331 6.23854 C 4 -0.23854 1.99910 4.22613 0.01331 6.23854 C 5 -0.23854 1.99910 4.22613 0.01331 6.23854 C 6 -0.23854 1.99910 4.22613 0.01331 6.23854 H 7 0.23854 0.00000 0.76002 0.00144 0.76146 H 8 0.23854 0.00000 0.76002 0.00144 0.76146 H 9 0.23854 0.00000 0.76002 0.00144 0.76146 H 10 0.23854 0.00000 0.76002 0.00144 0.76146 H 11 0.23854 0.00000 0.76002 0.00144 0.76146 H 12 0.23854 0.00000 0.76002 0.00144 0.76146 ======================================================================= * Total * 0.00000 11.99462 29.91691 0.08846 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 38.77569 3.22431 6 12 0 3 3 3 0.44 2(2) 1.90 38.77569 3.22431 6 12 0 3 3 3 0.44 3(1) 1.80 38.77569 3.22431 6 12 0 3 3 3 0.44 4(2) 1.80 38.77569 3.22431 6 12 0 3 3 3 0.44 5(1) 1.70 38.77569 3.22431 6 12 0 3 3 3 0.44 6(2) 1.70 38.77569 3.22431 6 12 0 3 3 3 0.44 7(1) 1.60 40.77421 1.22579 6 15 0 0 0 3 0.44 8(2) 1.60 40.77421 1.22579 6 15 0 0 0 3 0.44 9(1) 1.50 40.77421 1.22579 6 15 0 0 0 3 0.44 10(2) 1.50 40.77421 1.22579 6 15 0 0 0 3 0.44 11(1) 1.60 40.77421 1.22579 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 28.77957 ( 95.932% of 30) ================== ============================ Total Lewis 40.77421 ( 97.081% of 42) ----------------------------------------------------- Valence non-Lewis 1.16584 ( 2.776% of 42) Rydberg non-Lewis 0.05994 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22579 ( 2.919% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98097) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 -0.3840 0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 0.4197 0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 2. (1.98097) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 -0.3840 0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 0.4197 0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 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. (1.98305) BD ( 1) C 1 - H 7 ( 62.04%) 0.7876* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.0000 0.0000 0.8388 -0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0000 -0.0228 0.0000 5. (1.98097) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0163 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0165 0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 -0.8037 -0.0163 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 0.0109 6. (1.66514) 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. (1.98305) BD ( 1) C 2 - H 8 ( 62.04%) 0.7876* C 2 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.7265 -0.0126 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0197 -0.0114 0.0000 8. (1.98097) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 9. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7876* C 3 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.7265 -0.0126 -0.4194 0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0083 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0197 0.0114 0.0000 10. (1.98097) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 11. (1.66514) 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. (1.98305) BD ( 1) C 4 - H 10 ( 62.04%) 0.7876* C 4 s( 29.58%)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. (1.98097) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 0.8037 0.0163 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0165 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 -0.8037 -0.0163 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0165 -0.0109 14. (1.98305) BD ( 1) C 5 - H 11 ( 62.04%) 0.7876* C 5 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.7265 -0.0126 0.4194 -0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0197 -0.0114 0.0000 15. (1.98305) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* C 6 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.7265 -0.0126 -0.4194 0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0083 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0197 0.0114 0.0000 16. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00482) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0000 0.0000 0.0301 0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2635 0.0305 23. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0394 0.9912 0.0000 0.0000 0.0000 0.0000 0.1262 0.0000 0.0000 0.0000 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.61%)d61.14( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1266 0.0000 0.9909 0.0447 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 0.1342 -0.3314 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 0.0000 0.0000 -0.0200 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1788 0.0360 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 29. (0.00001) RY*( 8) C 1 s( 15.13%)p 0.43( 6.50%)d 5.18( 78.37%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 31. (0.00001) RY*(10) C 1 s( 32.76%)p 0.02( 0.65%)d 2.03( 66.58%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0261 0.8327 0.0151 0.4807 0.0000 0.0000 -0.2282 0.0000 0.0000 -0.1317 0.0305 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0197 -0.4956 -0.0342 0.8584 0.0000 0.0000 0.0631 0.0000 0.0000 -0.1093 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.61%)d61.14( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1266 0.0000 -0.4567 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 -0.3541 -0.0495 0.0000 0.0000 36. (0.00023) RY*( 5) C 2 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 -0.0173 -0.0147 -0.0100 -0.0085 0.0000 0.0000 0.1548 0.0000 0.0000 0.0894 0.0360 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 39. (0.00001) RY*( 8) C 2 s( 6.77%)p 1.05( 7.12%)d12.71( 86.11%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 41. (0.00001) RY*(10) C 2 s( 41.12%)p 0.00( 0.03%)d 1.43( 58.85%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0261 0.8327 -0.0151 -0.4807 0.0000 0.0000 0.2282 0.0000 0.0000 -0.1317 0.0305 43. (0.00273) RY*( 2) C 3 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0197 0.4956 -0.0342 0.8584 0.0000 0.0000 0.0631 0.0000 0.0000 0.1093 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.61%)d61.14( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1266 0.0000 0.4567 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 -0.3541 0.0495 0.0000 0.0000 46. (0.00023) RY*( 5) C 3 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 -0.0173 -0.0147 0.0100 0.0085 0.0000 0.0000 -0.1548 0.0000 0.0000 0.0894 0.0360 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 49. (0.00001) RY*( 8) C 3 s( 6.77%)p 1.05( 7.12%)d12.71( 86.11%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 51. (0.00001) RY*(10) C 3 s( 41.12%)p 0.00( 0.03%)d 1.43( 58.85%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0000 0.0000 -0.0301 -0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2635 0.0305 53. (0.00273) RY*( 2) C 4 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0394 0.9912 0.0000 0.0000 0.0000 0.0000 -0.1262 0.0000 0.0000 0.0000 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.61%)d61.14( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1266 0.0000 0.9909 -0.0447 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 0.1342 0.3314 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 0.0000 0.0000 0.0200 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1788 0.0360 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 59. (0.00001) RY*( 8) C 4 s( 15.13%)p 0.43( 6.50%)d 5.18( 78.37%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 61. (0.00001) RY*(10) C 4 s( 32.76%)p 0.02( 0.65%)d 2.03( 66.58%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0261 -0.8327 -0.0151 -0.4807 0.0000 0.0000 -0.2282 0.0000 0.0000 -0.1317 0.0305 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0197 -0.4956 -0.0342 0.8584 0.0000 0.0000 -0.0631 0.0000 0.0000 0.1093 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.61%)d61.14( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1266 0.0000 -0.5342 0.8358 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 0.2199 0.2819 0.0000 0.0000 66. (0.00023) RY*( 5) C 5 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 0.0173 0.0147 0.0100 0.0085 0.0000 0.0000 0.1548 0.0000 0.0000 0.0894 0.0360 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 69. (0.00001) RY*( 8) C 5 s( 6.78%)p 1.05( 7.12%)d12.69( 86.10%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 71. (0.00001) RY*(10) C 5 s( 41.11%)p 0.00( 0.03%)d 1.43( 58.86%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0261 -0.8327 0.0151 0.4807 0.0000 0.0000 0.2282 0.0000 0.0000 -0.1317 0.0305 73. (0.00273) RY*( 2) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0197 0.4956 -0.0342 0.8584 0.0000 0.0000 -0.0631 0.0000 0.0000 -0.1093 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.61%)d61.14( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1266 0.0000 0.5342 0.8358 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 0.2199 -0.2819 0.0000 0.0000 76. (0.00023) RY*( 5) C 6 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 0.0173 0.0147 -0.0100 -0.0085 0.0000 0.0000 -0.1548 0.0000 0.0000 0.0894 0.0360 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 79. (0.00001) RY*( 8) C 6 s( 6.78%)p 1.05( 7.12%)d12.69( 86.10%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 81. (0.00001) RY*(10) C 6 s( 41.11%)p 0.00( 0.03%)d 1.43( 58.86%) 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 -0.0068 -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 -0.0068 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 0.0068 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 0.0068 -0.0040 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01576) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 -0.3840 0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 0.4197 0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 107. (0.01576) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 -0.3840 0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 0.4197 0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 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( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.0000 0.0000 -0.8388 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0105 ( 62.04%) -0.7876* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0000 0.0228 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 0.8037 0.0163 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0165 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.0206 -0.0317 -0.8037 -0.0163 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 0.0109 111. (0.33259) 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( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.7265 0.0126 -0.4194 0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 0.0114 0.0000 113. (0.01576) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 ( 50.00%) -0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.7265 0.0126 0.4194 -0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0083 0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0197 -0.0114 0.0000 115. (0.01576) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 -0.0109 116. (0.33259) 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( 29.58%)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. (0.01576) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.0206 0.0317 -0.8037 -0.0163 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0165 0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.0206 0.0317 0.8037 0.0163 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 0.0109 119. (0.01225) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.7265 0.0126 -0.4194 0.0073 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7876* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0197 0.0114 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.7265 0.0126 0.4194 -0.0073 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0083 -0.0105 ( 62.04%) -0.7876* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0197 -0.0114 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 330.0 90.0 333.6 3.6 90.0 146.4 3.6 2. BD ( 1) C 1 - C 6 90.0 210.0 90.0 206.4 3.6 90.0 33.6 3.6 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 90.0 273.6 3.6 90.0 86.4 3.6 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 90.0 213.6 3.6 90.0 26.4 3.6 10. BD ( 1) C 4 - C 5 90.0 150.0 90.0 153.6 3.6 90.0 326.4 3.6 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 93.6 3.6 90.0 266.4 3.6 108. 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 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 2. BD ( 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 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.32 1.17 0.047 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 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 20.43 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.43 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 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.32 1.17 0.047 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 20.43 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.43 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 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.32 1.17 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 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 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 11. BD ( 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 20.43 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.43 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 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 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 1.98097 -0.68192 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 1.98097 -0.68192 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 -0.23791 111(v),116(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98305 -0.51235 110(v),118(v),32(v),72(v) 106(g),107(g) 5. BD ( 1) C 2 - C 3 1.98097 -0.68192 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 -0.23791 108(v),116(v),25(v),55(v) 7. BD ( 1) C 2 - H 8 1.98305 -0.51235 107(v),113(v),22(v),42(v) 106(g),110(g) 8. BD ( 1) C 3 - C 4 1.98097 -0.68192 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 1.98305 -0.51235 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98097 -0.68192 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 -0.23791 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98305 -0.51235 110(v),118(v),42(v),62(v) 113(g),115(g) 13. BD ( 1) C 5 - C 6 1.98097 -0.68192 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 1.98305 -0.51235 107(v),113(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51235 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04058 33(v),73(v),110(v),118(v) 112(v),120(v) 17. CR ( 1) C 2 1.99911 -10.04058 23(v),43(v),107(v),113(v) 109(v),114(v) 18. CR ( 1) C 3 1.99911 -10.04058 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04058 43(v),63(v),110(v),118(v) 114(v),119(v) 20. CR ( 1) C 5 1.99911 -10.04058 53(v),73(v),107(v),113(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04058 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00482 1.27864 23. RY*( 2) C 1 0.00273 0.71508 24. RY*( 3) C 1 0.00061 1.93047 25. RY*( 4) C 1 0.00040 0.76551 26. RY*( 5) C 1 0.00023 1.11039 27. RY*( 6) C 1 0.00010 2.42551 28. RY*( 7) C 1 0.00005 3.50286 29. RY*( 8) C 1 0.00001 2.57132 30. RY*( 9) C 1 0.00000 1.79045 31. RY*( 10) C 1 0.00001 2.85291 32. RY*( 1) C 2 0.00482 1.27864 33. RY*( 2) C 2 0.00273 0.71508 34. RY*( 3) C 2 0.00061 1.93047 35. RY*( 4) C 2 0.00040 0.76551 36. RY*( 5) C 2 0.00023 1.11039 37. RY*( 6) C 2 0.00010 2.42551 38. RY*( 7) C 2 0.00005 3.50286 39. RY*( 8) C 2 0.00001 2.43709 40. RY*( 9) C 2 0.00000 1.79045 41. RY*( 10) C 2 0.00001 2.98715 42. RY*( 1) C 3 0.00482 1.27864 43. RY*( 2) C 3 0.00273 0.71508 44. RY*( 3) C 3 0.00061 1.93047 45. RY*( 4) C 3 0.00040 0.76551 46. RY*( 5) C 3 0.00023 1.11039 47. RY*( 6) C 3 0.00010 2.42551 48. RY*( 7) C 3 0.00005 3.50286 49. RY*( 8) C 3 0.00001 2.43709 50. RY*( 9) C 3 0.00000 1.79045 51. RY*( 10) C 3 0.00001 2.98715 52. RY*( 1) C 4 0.00482 1.27864 53. RY*( 2) C 4 0.00273 0.71508 54. RY*( 3) C 4 0.00061 1.93047 55. RY*( 4) C 4 0.00040 0.76551 56. RY*( 5) C 4 0.00023 1.11039 57. RY*( 6) C 4 0.00010 2.42551 58. RY*( 7) C 4 0.00005 3.50286 59. RY*( 8) C 4 0.00001 2.57132 60. RY*( 9) C 4 0.00000 1.79045 61. RY*( 10) C 4 0.00001 2.85291 62. RY*( 1) C 5 0.00482 1.27864 63. RY*( 2) C 5 0.00273 0.71508 64. RY*( 3) C 5 0.00061 1.93047 65. RY*( 4) C 5 0.00040 0.76551 66. RY*( 5) C 5 0.00023 1.11039 67. RY*( 6) C 5 0.00010 2.42551 68. RY*( 7) C 5 0.00005 3.50286 69. RY*( 8) C 5 0.00001 2.43726 70. RY*( 9) C 5 0.00000 1.79045 71. RY*( 10) C 5 0.00001 2.98698 72. RY*( 1) C 6 0.00482 1.27864 73. RY*( 2) C 6 0.00273 0.71508 74. RY*( 3) C 6 0.00061 1.93047 75. RY*( 4) C 6 0.00040 0.76551 76. RY*( 5) C 6 0.00023 1.11039 77. RY*( 6) C 6 0.00010 2.42551 78. RY*( 7) C 6 0.00005 3.50286 79. RY*( 8) C 6 0.00001 2.43726 80. RY*( 9) C 6 0.00000 1.79045 81. RY*( 10) C 6 0.00001 2.98698 82. RY*( 1) H 7 0.00083 0.57368 83. RY*( 2) H 7 0.00012 2.23655 84. RY*( 3) H 7 0.00006 2.54064 85. RY*( 4) H 7 0.00001 3.02222 86. RY*( 1) H 8 0.00083 0.57368 87. RY*( 2) H 8 0.00012 2.23655 88. RY*( 3) H 8 0.00006 2.54064 89. RY*( 4) H 8 0.00001 3.02222 90. RY*( 1) H 9 0.00083 0.57368 91. RY*( 2) H 9 0.00012 2.23655 92. RY*( 3) H 9 0.00006 2.54064 93. RY*( 4) H 9 0.00001 3.02222 94. RY*( 1) H 10 0.00083 0.57368 95. RY*( 2) H 10 0.00012 2.23655 96. RY*( 3) H 10 0.00006 2.54064 97. RY*( 4) H 10 0.00001 3.02222 98. RY*( 1) H 11 0.00083 0.57368 99. RY*( 2) H 11 0.00012 2.23655 100. RY*( 3) H 11 0.00006 2.54064 101. RY*( 4) H 11 0.00001 3.02222 102. RY*( 1) H 12 0.00083 0.57368 103. RY*( 2) H 12 0.00012 2.23655 104. RY*( 3) H 12 0.00006 2.54064 105. RY*( 4) H 12 0.00001 3.02222 106. BD*( 1) C 1 - C 2 0.01576 0.58815 107. BD*( 1) C 1 - C 6 0.01576 0.58815 108. BD*( 2) C 1 - C 6 0.33259 0.04291 116(v),111(v),25(g),75(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48658 110. BD*( 1) C 2 - C 3 0.01576 0.58815 111. BD*( 2) C 2 - C 3 0.33259 0.04291 116(v),108(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01225 0.48658 113. BD*( 1) C 3 - C 4 0.01576 0.58815 114. BD*( 1) C 3 - H 9 0.01225 0.48658 115. BD*( 1) C 4 - C 5 0.01576 0.58815 116. BD*( 2) C 4 - C 5 0.33259 0.04291 108(v),111(v),55(g),65(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48658 118. BD*( 1) C 5 - C 6 0.01576 0.58815 119. BD*( 1) C 5 - H 11 0.01225 0.48658 120. BD*( 1) C 6 - H 12 0.01225 0.48658 ------------------------------- Total Lewis 40.77421 ( 97.0815%) Valence non-Lewis 1.16584 ( 2.7758%) Rydberg non-Lewis 0.05994 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.9682 -14.6636 -14.6636 -0.0057 -0.0056 -0.0016 Low frequencies --- 414.1239 414.1239 620.9400 Diagonal vibrational polarizability: 0.2794608 0.2794820 4.1577679 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 -- 414.1239 414.1239 620.9400 Red. masses -- 2.9404 2.9404 6.0703 Frc consts -- 0.2971 0.2971 1.3790 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 0.04 0.00 0.00 0.24 0.08 -0.31 0.00 2 6 0.00 0.00 0.19 0.00 0.00 -0.16 0.31 0.09 0.00 3 6 0.00 0.00 -0.23 0.00 0.00 -0.08 0.08 0.13 0.00 4 6 0.00 0.00 0.04 0.00 0.00 0.24 -0.08 0.31 0.00 5 6 0.00 0.00 0.19 0.00 0.00 -0.16 -0.31 -0.09 0.00 6 6 0.00 0.00 -0.23 0.00 0.00 -0.08 -0.08 -0.13 0.00 7 1 0.00 0.00 0.09 0.00 0.00 0.52 -0.11 -0.31 0.00 8 1 0.00 0.00 0.40 0.00 0.00 -0.34 0.21 0.25 0.00 9 1 0.00 0.00 -0.49 0.00 0.00 -0.18 -0.11 -0.20 0.00 10 1 0.00 0.00 0.09 0.00 0.00 0.52 0.11 0.31 0.00 11 1 0.00 0.00 0.40 0.00 0.00 -0.34 -0.21 -0.25 0.00 12 1 0.00 0.00 -0.49 0.00 0.00 -0.18 0.11 0.20 0.00 4 5 6 E2G A2U B2G Frequencies -- 620.9400 693.2373 718.2959 Red. masses -- 6.0703 1.0848 3.8711 Frc consts -- 1.3790 0.3072 1.1768 IR Inten -- 0.0000 74.2491 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.18 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.09 0.21 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.31 0.18 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.13 -0.18 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.09 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.31 -0.18 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.20 0.18 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.25 -0.08 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.31 0.18 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.20 -0.18 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.25 0.08 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.31 -0.18 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 E1G E1G E2U Frequencies -- 864.2688 864.2688 973.8191 Red. masses -- 1.2475 1.2475 1.3597 Frc consts -- 0.5490 0.5490 0.7597 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.09 3 6 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.09 4 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.09 6 6 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 0.09 7 1 0.00 0.00 0.02 0.00 0.00 0.57 0.00 0.00 0.02 8 1 0.00 0.00 -0.48 0.00 0.00 0.30 0.00 0.00 0.48 9 1 0.00 0.00 -0.51 0.00 0.00 -0.27 0.00 0.00 -0.50 10 1 0.00 0.00 -0.02 0.00 0.00 -0.57 0.00 0.00 0.02 11 1 0.00 0.00 0.48 0.00 0.00 -0.30 0.00 0.00 0.48 12 1 0.00 0.00 0.51 0.00 0.00 0.27 0.00 0.00 -0.50 10 11 12 E2U B2G B1U Frequencies -- 973.8191 1012.5119 1017.8544 Red. masses -- 1.3597 1.2236 6.5560 Frc consts -- 0.7597 0.7391 4.0018 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.29 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.06 -0.25 -0.15 0.00 3 6 0.00 0.00 0.05 0.00 0.00 -0.06 0.25 -0.15 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.29 0.00 5 6 0.00 0.00 0.05 0.00 0.00 -0.06 -0.25 -0.15 0.00 6 6 0.00 0.00 0.05 0.00 0.00 0.06 0.25 -0.15 0.00 7 1 0.00 0.00 0.57 0.00 0.00 0.40 0.00 0.29 0.00 8 1 0.00 0.00 -0.30 0.00 0.00 -0.40 -0.25 -0.14 0.00 9 1 0.00 0.00 -0.27 0.00 0.00 0.40 0.25 -0.14 0.00 10 1 0.00 0.00 0.57 0.00 0.00 -0.40 0.00 0.29 0.00 11 1 0.00 0.00 -0.30 0.00 0.00 0.40 -0.25 -0.14 0.00 12 1 0.00 0.00 -0.27 0.00 0.00 -0.40 0.25 -0.14 0.00 13 14 15 A1G E1U E1U Frequencies -- 1019.8672 1066.3208 1066.3208 Red. masses -- 6.0150 1.6851 1.6851 Frc consts -- 3.6862 1.1289 1.1289 IR Inten -- 0.0000 3.4005 3.4010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 0.03 0.11 0.00 0.07 -0.05 0.00 2 6 0.24 0.14 0.00 0.05 -0.07 0.00 -0.10 -0.07 0.00 3 6 0.24 -0.14 0.00 -0.11 0.01 0.00 -0.03 0.09 0.00 4 6 0.00 -0.28 0.00 0.03 0.11 0.00 0.07 -0.05 0.00 5 6 -0.24 -0.14 0.00 0.05 -0.07 0.00 -0.10 -0.07 0.00 6 6 -0.24 0.14 0.00 -0.11 0.01 0.00 -0.03 0.09 0.00 7 1 0.00 0.30 0.00 0.23 0.11 0.00 0.50 -0.05 0.00 8 1 0.26 0.15 0.00 0.28 -0.46 0.00 -0.08 -0.11 0.00 9 1 0.26 -0.15 0.00 -0.25 -0.22 0.00 0.16 0.42 0.00 10 1 0.00 -0.30 0.00 0.23 0.11 0.00 0.50 -0.05 0.00 11 1 -0.26 -0.15 0.00 0.28 -0.46 0.00 -0.08 -0.11 0.00 12 1 -0.26 0.15 0.00 -0.25 -0.22 0.00 0.16 0.42 0.00 16 17 18 B2U E2G E2G Frequencies -- 1179.2579 1202.2252 1202.2252 Red. masses -- 1.0794 1.1341 1.1341 Frc consts -- 0.8844 0.9658 0.9658 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 0.04 0.00 0.00 0.05 0.00 0.00 2 6 -0.02 0.03 0.00 -0.03 0.05 0.00 0.01 -0.01 0.00 3 6 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.03 0.05 0.00 4 6 0.03 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 5 6 -0.02 0.03 0.00 0.03 -0.05 0.00 -0.01 0.01 0.00 6 6 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 0.41 0.00 0.00 0.38 0.00 0.00 0.43 0.00 0.00 8 1 -0.20 0.35 0.00 -0.28 0.49 0.00 0.06 -0.10 0.00 9 1 -0.20 -0.35 0.00 -0.09 -0.15 0.00 0.27 0.47 0.00 10 1 0.41 0.00 0.00 -0.38 0.00 0.00 -0.43 0.00 0.00 11 1 -0.20 0.35 0.00 0.28 -0.49 0.00 -0.06 0.10 0.00 12 1 -0.20 -0.35 0.00 0.09 0.15 0.00 -0.27 -0.47 0.00 19 20 21 B2U A2G E1U Frequencies -- 1355.9255 1380.2523 1524.3390 Red. masses -- 6.7075 1.2475 2.0369 Frc consts -- 7.2658 1.4003 2.7886 IR Inten -- 0.0000 0.0000 6.6147 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 -0.12 -0.05 0.00 2 6 -0.15 0.25 0.00 -0.03 0.05 0.00 -0.03 0.14 0.00 3 6 -0.15 -0.25 0.00 0.03 0.05 0.00 0.09 -0.04 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 -0.12 -0.05 0.00 5 6 -0.15 0.25 0.00 0.03 -0.05 0.00 -0.03 0.14 0.00 6 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 0.09 -0.04 0.00 7 1 -0.28 0.00 0.00 0.40 0.00 0.00 0.45 -0.06 0.00 8 1 0.14 -0.25 0.00 0.20 -0.35 0.00 0.29 -0.39 0.00 9 1 0.14 0.25 0.00 -0.20 -0.35 0.00 0.08 -0.09 0.00 10 1 -0.28 0.00 0.00 -0.40 0.00 0.00 0.45 -0.06 0.00 11 1 0.14 -0.25 0.00 -0.20 0.35 0.00 0.29 -0.39 0.00 12 1 0.14 0.25 0.00 0.20 0.35 0.00 0.08 -0.09 0.00 22 23 24 E1U E2G E2G Frequencies -- 1524.3390 1652.9656 1652.9656 Red. masses -- 2.0369 5.3998 5.3998 Frc consts -- 2.7886 8.6926 8.6926 IR Inten -- 6.6155 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 -0.02 0.15 0.00 0.33 0.01 0.00 2 6 -0.11 0.01 0.00 0.09 -0.29 0.00 -0.19 0.06 0.00 3 6 0.07 0.13 0.00 0.07 0.28 0.00 0.20 0.10 0.00 4 6 0.08 -0.08 0.00 0.02 -0.15 0.00 -0.33 -0.01 0.00 5 6 -0.11 0.01 0.00 -0.09 0.29 0.00 0.19 -0.06 0.00 6 6 0.07 0.13 0.00 -0.07 -0.28 0.00 -0.20 -0.10 0.00 7 1 -0.30 -0.10 0.00 0.03 0.17 0.00 -0.41 0.01 0.00 8 1 0.03 -0.26 0.00 -0.25 0.28 0.00 -0.04 -0.23 0.00 9 1 -0.28 -0.46 0.00 -0.25 -0.25 0.00 0.01 -0.27 0.00 10 1 -0.30 -0.10 0.00 -0.03 -0.17 0.00 0.41 -0.01 0.00 11 1 0.03 -0.26 0.00 0.25 -0.28 0.00 0.04 0.23 0.00 12 1 -0.28 -0.46 0.00 0.25 0.25 0.00 -0.01 0.27 0.00 25 26 27 B1U E2G E2G Frequencies -- 3174.4061 3183.9689 3183.9689 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4322 6.4960 6.4960 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 2 6 0.03 0.02 0.00 0.02 0.01 0.00 -0.04 -0.02 0.00 3 6 -0.03 0.02 0.00 0.02 -0.01 0.00 0.04 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.00 0.00 5 6 0.03 0.02 0.00 -0.02 -0.01 0.00 0.04 0.02 0.00 6 6 -0.03 0.02 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 7 1 0.00 0.41 0.00 0.00 0.58 0.00 0.00 0.00 0.00 8 1 -0.35 -0.20 0.00 -0.25 -0.15 0.00 0.43 0.25 0.00 9 1 0.35 -0.20 0.00 -0.25 0.14 0.00 -0.43 0.25 0.00 10 1 0.00 0.41 0.00 0.00 -0.58 0.00 0.00 0.00 0.00 11 1 -0.35 -0.20 0.00 0.25 0.15 0.00 -0.43 -0.25 0.00 12 1 0.35 -0.20 0.00 0.25 -0.14 0.00 0.43 -0.25 0.00 28 29 30 E1U E1U A1G Frequencies -- 3199.6245 3199.6245 3210.2109 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6066 6.6066 6.6773 IR Inten -- 46.5550 46.5493 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 2 6 0.02 0.01 0.00 0.04 0.02 0.00 -0.03 -0.02 0.00 3 6 -0.02 0.01 0.00 0.04 -0.02 0.00 -0.03 0.02 0.00 4 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 0.02 0.01 0.00 0.04 0.02 0.00 0.03 0.02 0.00 6 6 -0.02 0.01 0.00 0.04 -0.02 0.00 0.03 -0.02 0.00 7 1 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.41 0.00 8 1 -0.25 -0.14 0.00 -0.43 -0.25 0.00 0.35 0.20 0.00 9 1 0.25 -0.14 0.00 -0.43 0.25 0.00 0.35 -0.20 0.00 10 1 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.41 0.00 11 1 -0.25 -0.14 0.00 -0.43 -0.25 0.00 -0.35 -0.20 0.00 12 1 0.25 -0.14 0.00 -0.43 0.25 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 -- 317.14097 317.14097 634.28194 X -0.33023 0.94390 0.00000 Y 0.94390 0.33023 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27311 0.27311 0.13655 Rotational constants (GHZ): 5.69066 5.69066 2.84533 Zero-point vibrational energy 264177.4 (Joules/Mol) 63.13991 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.83 595.83 893.39 893.39 997.41 (Kelvin) 1033.47 1243.49 1243.49 1401.11 1401.11 1456.78 1464.46 1467.36 1534.20 1534.20 1696.69 1729.73 1729.73 1950.87 1985.87 2193.18 2193.18 2378.25 2378.25 4567.26 4581.02 4581.02 4603.54 4603.54 4618.77 Zero-point correction= 0.100620 (Hartree/Particle) Thermal correction to Energy= 0.105011 Thermal correction to Enthalpy= 0.105955 Thermal correction to Gibbs Free Energy= 0.075503 Sum of electronic and zero-point Energies= -232.157582 Sum of electronic and thermal Energies= -232.153191 Sum of electronic and thermal Enthalpies= -232.152247 Sum of electronic and thermal Free Energies= -232.182698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.895 17.152 64.091 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.721 Vibrational 64.118 11.191 4.390 Vibration 1 0.778 1.440 0.912 Vibration 2 0.778 1.440 0.912 Q Log10(Q) Ln(Q) Total Bot 0.186627D-34 -34.729026 -79.966539 Total V=0 0.357104D+12 11.552795 26.601293 Vib (Bot) 0.913957D-46 -46.039074 -106.008886 Vib (Bot) 1 0.425899D+00 -0.370694 -0.853554 Vib (Bot) 2 0.425899D+00 -0.370694 -0.853554 Vib (V=0) 0.174883D+01 0.242747 0.558946 Vib (V=0) 1 0.115680D+01 0.063259 0.145660 Vib (V=0) 2 0.115680D+01 0.063259 0.145660 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.753457D+04 3.877059 8.927258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000067678 0.000000000 2 6 -0.000058611 -0.000033839 0.000000000 3 6 -0.000058611 0.000033839 0.000000000 4 6 0.000000000 0.000067678 0.000000000 5 6 0.000058611 0.000033839 0.000000000 6 6 0.000058611 -0.000033839 0.000000000 7 1 0.000000000 0.000194135 0.000000000 8 1 0.000168126 0.000097068 0.000000000 9 1 0.000168126 -0.000097068 0.000000000 10 1 0.000000000 -0.000194135 0.000000000 11 1 -0.000168126 -0.000097068 0.000000000 12 1 -0.000168126 0.000097068 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194135 RMS 0.000083933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01478 0.01478 0.02874 0.03253 0.05067 Eigenvalues --- 0.05067 0.05397 0.06385 0.06385 0.07740 Eigenvalues --- 0.07740 0.10398 0.10398 0.17883 0.19013 Eigenvalues --- 0.19055 0.19055 0.19733 0.28166 0.39418 Eigenvalues --- 0.39418 0.68073 0.68073 0.82051 0.95101 Eigenvalues --- 1.03817 1.11323 1.11323 1.29125 1.29125 Angle between quadratic step and forces= 36.29 degrees. ClnCor: largest displacement from symmetrization is 5.12D-13 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.55D-15 for atom 7. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.63846 -0.00007 0.00000 0.00024 0.00024 2.63870 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.28497 -0.00006 0.00000 0.00020 0.00020 2.28518 Y2 1.31923 -0.00003 0.00000 0.00012 0.00012 1.31935 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.28497 -0.00006 0.00000 0.00020 0.00020 2.28518 Y3 -1.31923 0.00003 0.00000 -0.00012 -0.00012 -1.31935 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.63846 0.00007 0.00000 -0.00024 -0.00024 -2.63870 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.28497 0.00006 0.00000 -0.00020 -0.00020 -2.28518 Y5 -1.31923 0.00003 0.00000 -0.00012 -0.00012 -1.31935 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.28497 0.00006 0.00000 -0.00020 -0.00020 -2.28518 Y6 1.31923 -0.00003 0.00000 0.00012 0.00012 1.31935 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.69082 0.00019 0.00000 0.00077 0.00077 4.69159 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.06237 0.00017 0.00000 0.00066 0.00066 4.06304 Y8 2.34541 0.00010 0.00000 0.00038 0.00038 2.34579 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 4.06237 0.00017 0.00000 0.00066 0.00066 4.06304 Y9 -2.34541 -0.00010 0.00000 -0.00038 -0.00038 -2.34579 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -4.69082 -0.00019 0.00000 -0.00077 -0.00077 -4.69159 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -4.06237 -0.00017 0.00000 -0.00066 -0.00066 -4.06304 Y11 -2.34541 -0.00010 0.00000 -0.00038 -0.00038 -2.34579 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -4.06237 -0.00017 0.00000 -0.00066 -0.00066 -4.06304 Y12 2.34541 0.00010 0.00000 0.00038 0.00038 2.34579 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-3.990543D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31G(d,p)|C6H6|JC5516|24-M ay-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity in tegral=grid=ultrafine||benzene optimisation||0,1|C,-0.0000001079,1.396 213,0.|C,1.2091558732,0.6981065934,0.|C,1.209155981,-0.6981064066,0.|C ,0.0000001079,-1.396213,0.|C,-1.2091558732,-0.6981065934,0.|C,-1.20915 5981,0.6981064066,0.|H,-0.0000001918,2.482276,0.|H,2.1497139793,1.2411 381661,0.|H,2.1497141711,-1.2411378339,0.|H,0.0000001918,-2.482276,0.| H,-2.1497139793,-1.2411381661,0.|H,-2.1497141711,1.2411378339,0.||Vers ion=EM64W-G09RevD.01|State=1-A1G|HF=-232.2582016|RMSD=5.550e-009|RMSF= 8.393e-005|ZeroPoint=0.1006199|Thermal=0.1050107|Dipole=0.,0.,0.|Dipol eDeriv=-0.0672041,0.,0.,0.,0.1301031,0.,0.,0.,-0.1086365,0.080756,0.08 54442,0.,0.0854226,-0.0178952,0.,0.,0.,-0.1086361,0.080756,-0.0854442, 0.,-0.0854226,-0.0178952,0.,0.,0.,-0.1086361,-0.0672041,0.,0.,0.,0.130 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0009707,0.,-0.00016813,0.00009707,0.,0.,0.00019414,0.,0.00016813,0.000 09707,0.,0.00016813,-0.00009707,0.|||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 16:36:13 2018.