Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5668. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_BENZE NE_SYM_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 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=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- Benzene Frequency D6H --------------------- 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= 1.25D-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 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= 1.871593575808D-16 Symmetry B1U KE= 1.864661542371D+00 Symmetry B2U KE= 7.177690710142D+01 Symmetry B3U KE= 4.027888491784D+01 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 Frequency D6H 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. (1.66514) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 -0.0170 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 -0.0002 0.0000 0.0000 3. (1.98097) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.7063 -0.0300 -0.3840 0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.6857 -0.0017 0.4197 0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 4. (1.98305) BD ( 1) C 1 - H 7 ( 62.04%) 0.7876* C 1 s( 29.58%)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. (1.98305) 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 7. (1.98097) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 8. (1.66514) BD ( 2) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 0.0002 0.0000 0.0000 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 0.0170 0.0000 0.0000 9. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7876* C 3 s( 29.58%)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. (1.98305) 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 12. (1.98097) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 0.8037 0.0163 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0165 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 -0.8037 -0.0163 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0165 -0.0109 13. (1.66514) BD ( 2) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 0.0168 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 -0.0168 0.0000 0.0000 14. (1.98305) BD ( 1) C 5 - H 11 ( 62.04%) 0.7876* C 5 s( 29.58%)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 -0.5342 0.8358 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 -0.2199 -0.2819 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( 6.78%)p 1.05( 7.12%)d12.69( 86.10%) 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( 41.11%)p 0.00( 0.03%)d 1.43( 58.86%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.32( 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 0.5342 0.8358 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 -0.2199 0.2819 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( 6.78%)p 1.05( 7.12%)d12.69( 86.10%) 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( 41.11%)p 0.00( 0.03%)d 1.43( 58.86%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.32( 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 -0.4567 0.8805 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3541 0.0495 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( 6.77%)p 1.05( 7.12%)d12.71( 86.11%) 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( 41.12%)p 0.00( 0.03%)d 1.43( 58.85%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.32( 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 0.4567 0.8805 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.3541 -0.0495 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( 6.77%)p 1.05( 7.12%)d12.71( 86.11%) 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( 41.12%)p 0.00( 0.03%)d 1.43( 58.85%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0000 -0.0079 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 84. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 86. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0068 -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. (0.33259) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 -0.0170 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 -0.0002 0.0000 0.0000 108. (0.01576) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0069 0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0096 0.0109 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.58%)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. (0.01225) 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 112. (0.01576) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.6857 0.0017 -0.4197 -0.0357 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0109 ( 50.00%) -0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7063 0.0300 0.3840 -0.0193 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 -0.0109 113. (0.33259) BD*( 2) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0195 0.0002 0.0000 0.0000 ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0096 0.0170 0.0000 0.0000 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.58%)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. (0.01225) 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 117. (0.01576) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 0.8037 0.0163 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0165 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.0206 -0.0317 -0.8037 -0.0163 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0165 -0.0109 118. (0.33259) BD*( 2) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 0.0168 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0099 -0.0168 0.0000 0.0000 119. (0.01225) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.58%)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 ( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 210.0 90.0 206.4 3.6 90.0 33.6 3.6 5. BD ( 1) C 2 - C 3 90.0 270.0 90.0 273.6 3.6 90.0 86.4 3.6 7. BD ( 1) C 3 - C 4 90.0 210.0 90.0 213.6 3.6 90.0 26.4 3.6 8. BD ( 2) C 3 - C 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 150.0 90.0 153.6 3.6 90.0 326.4 3.6 12. BD ( 1) C 5 - C 6 90.0 90.0 90.0 93.6 3.6 90.0 266.4 3.6 13. BD ( 2) C 5 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 107. BD*( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) C 3 - C 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 118. BD*( 2) C 5 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.72 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.72 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 6 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - H 8 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 2. BD ( 2) C 1 - C 2 / 45. RY*( 4) C 3 1.48 1.00 0.038 2. BD ( 2) C 1 - C 2 / 75. RY*( 4) C 6 1.48 1.00 0.038 2. BD ( 2) C 1 - C 2 /113. BD*( 2) C 3 - C 4 20.43 0.28 0.068 2. BD ( 2) C 1 - C 2 /118. BD*( 2) C 5 - C 6 20.43 0.28 0.068 3. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 3. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.41 1.40 0.040 3. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 3. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.41 1.40 0.040 3. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 3. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 3. BD ( 1) C 1 - C 6 /111. BD*( 1) C 2 - H 8 2.32 1.17 0.047 3. BD ( 1) C 1 - C 6 /117. BD*( 1) C 5 - C 6 2.50 1.27 0.050 3. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 3. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /108. BD*( 1) C 1 - C 6 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 4. BD ( 1) C 1 - H 7 /117. BD*( 1) C 5 - C 6 3.56 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 2 - H 8 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 3 - C 4 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 4 - H 10 2.32 1.17 0.047 6. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 6. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 6. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 6. BD ( 1) C 2 - H 8 /108. BD*( 1) C 1 - C 6 3.56 1.10 0.056 6. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 6. BD ( 1) C 2 - H 8 /112. BD*( 1) C 3 - C 4 3.56 1.10 0.056 7. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.72 1.96 0.034 7. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 7. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.72 1.96 0.034 7. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 7. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - H 8 2.32 1.17 0.047 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - H 10 1.13 1.17 0.033 7. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 8. BD ( 2) C 3 - C 4 / 35. RY*( 4) C 2 1.48 1.00 0.038 8. BD ( 2) C 3 - C 4 / 65. RY*( 4) C 5 1.48 1.00 0.038 8. BD ( 2) C 3 - C 4 /107. BD*( 2) C 1 - C 2 20.43 0.28 0.068 8. BD ( 2) C 3 - C 4 /118. BD*( 2) C 5 - C 6 20.43 0.28 0.068 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /112. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 /112. BD*( 1) C 3 - C 4 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 10. BD ( 1) C 4 - C 5 /116. BD*( 1) C 4 - H 10 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 5 - C 6 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 11. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 11. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 11. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 11. BD ( 1) C 4 - H 10 /112. BD*( 1) C 3 - C 4 0.78 1.10 0.026 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 11. BD ( 1) C 4 - H 10 /117. BD*( 1) C 5 - C 6 3.56 1.10 0.056 12. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 1.96 0.034 12. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 12. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.72 1.96 0.034 12. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 12. BD ( 1) C 5 - C 6 /108. BD*( 1) C 1 - C 6 2.50 1.27 0.050 12. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 12. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 12. BD ( 1) C 5 - C 6 /116. BD*( 1) C 4 - H 10 2.32 1.17 0.047 12. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 12. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 13. BD ( 2) C 5 - C 6 / 25. RY*( 4) C 1 1.48 1.00 0.038 13. BD ( 2) C 5 - C 6 / 55. RY*( 4) C 4 1.48 1.00 0.038 13. BD ( 2) C 5 - C 6 /107. BD*( 2) C 1 - C 2 20.43 0.28 0.068 13. BD ( 2) C 5 - C 6 /113. BD*( 2) C 3 - C 4 20.43 0.28 0.068 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /108. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /112. BD*( 1) C 3 - C 4 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /117. BD*( 1) C 5 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /108. BD*( 1) C 1 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /117. BD*( 1) C 5 - C 6 0.78 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /111. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /117. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /108. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /112. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /111. BD*( 1) C 2 - H 8 0.66 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /116. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /117. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /108. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /112. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /116. BD*( 1) C 4 - H 10 0.66 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 107. BD*( 2) C 1 - C 2 / 25. RY*( 4) C 1 1.70 0.72 0.077 107. BD*( 2) C 1 - C 2 / 35. RY*( 4) C 2 1.70 0.72 0.077 113. BD*( 2) C 3 - C 4 / 45. RY*( 4) C 3 1.70 0.72 0.077 113. BD*( 2) C 3 - C 4 / 55. RY*( 4) C 4 1.70 0.72 0.077 118. BD*( 2) C 5 - C 6 / 65. RY*( 4) C 5 1.70 0.72 0.077 118. BD*( 2) C 5 - C 6 / 75. RY*( 4) C 6 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98097 -0.68192 108(g),110(g),114(v),120(v) 43(v),73(v),109(g),111(g) 42(v),72(v) 2. BD ( 2) C 1 - C 2 1.66514 -0.23791 113(v),118(v),45(v),75(v) 3. BD ( 1) C 1 - C 6 1.98097 -0.68192 106(g),117(g),111(v),119(v) 33(v),63(v),109(g),120(g) 32(v),62(v) 4. BD ( 1) C 1 - H 7 1.98305 -0.51235 110(v),117(v),32(v),72(v) 106(g),108(g) 5. BD ( 1) C 2 - C 3 1.98097 -0.68192 106(g),112(g),109(v),116(v) 23(v),53(v),111(g),114(g) 22(v),52(v) 6. BD ( 1) C 2 - H 8 1.98305 -0.51235 108(v),112(v),22(v),42(v) 106(g),110(g) 7. BD ( 1) C 3 - C 4 1.98097 -0.68192 110(g),115(g),111(v),119(v) 33(v),63(v),114(g),116(g) 32(v),62(v) 8. BD ( 2) C 3 - C 4 1.66514 -0.23791 107(v),118(v),35(v),65(v) 9. BD ( 1) C 3 - H 9 1.98305 -0.51235 106(v),115(v),32(v),52(v) 110(g),112(g) 10. BD ( 1) C 4 - C 5 1.98097 -0.68192 112(g),117(g),114(v),120(v) 43(v),73(v),116(g),119(g) 42(v),72(v) 11. BD ( 1) C 4 - H 10 1.98305 -0.51235 110(v),117(v),42(v),62(v) 112(g),115(g) 12. BD ( 1) C 5 - C 6 1.98097 -0.68192 108(g),115(g),109(v),116(v) 23(v),53(v),119(g),120(g) 22(v),52(v) 13. BD ( 2) C 5 - C 6 1.66514 -0.23791 107(v),113(v),25(v),55(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51235 108(v),112(v),52(v),72(v) 115(g),117(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51235 106(v),115(v),22(v),62(v) 108(g),117(g) 16. CR ( 1) C 1 1.99911 -10.04058 33(v),73(v),110(v),117(v) 111(v),120(v) 17. CR ( 1) C 2 1.99911 -10.04058 23(v),43(v),108(v),112(v) 109(v),114(v) 18. CR ( 1) C 3 1.99911 -10.04058 33(v),53(v),106(v),115(v) 111(v),116(v) 19. CR ( 1) C 4 1.99911 -10.04058 43(v),63(v),110(v),117(v) 114(v),119(v) 20. CR ( 1) C 5 1.99911 -10.04058 53(v),73(v),108(v),112(v) 116(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 2.43726 40. RY*( 9) C 2 0.00000 1.79045 41. RY*( 10) C 2 0.00001 2.98698 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 2.43726 50. RY*( 9) C 3 0.00000 1.79045 51. RY*( 10) C 3 0.00001 2.98698 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 2.43709 70. RY*( 9) C 5 0.00000 1.79045 71. RY*( 10) C 5 0.00001 2.98715 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 2.43709 80. RY*( 9) C 6 0.00000 1.79045 81. RY*( 10) C 6 0.00001 2.98715 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*( 2) C 1 - C 2 0.33259 0.04291 113(v),118(v),25(g),35(g) 108. BD*( 1) C 1 - C 6 0.01576 0.58815 109. BD*( 1) C 1 - H 7 0.01225 0.48658 110. BD*( 1) C 2 - C 3 0.01576 0.58815 111. BD*( 1) C 2 - H 8 0.01225 0.48658 112. BD*( 1) C 3 - C 4 0.01576 0.58815 113. BD*( 2) C 3 - C 4 0.33259 0.04291 107(v),118(v),45(g),55(g) 114. BD*( 1) C 3 - H 9 0.01225 0.48658 115. BD*( 1) C 4 - C 5 0.01576 0.58815 116. BD*( 1) C 4 - H 10 0.01225 0.48658 117. BD*( 1) C 5 - C 6 0.01576 0.58815 118. BD*( 2) C 5 - C 6 0.33259 0.04291 107(v),113(v),65(g),75(g) 119. BD*( 1) C 5 - H 11 0.01225 0.48658 120. BD*( 1) C 6 - H 12 0.01225 0.48658 ------------------------------- Total Lewis 40.77421 ( 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 -0.0055 -0.0055 -0.0005 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 -0.06 0.00 0.00 0.23 0.11 -0.26 0.00 2 6 0.00 0.00 0.23 0.00 0.00 -0.06 0.32 0.14 0.00 3 6 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.17 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 0.23 -0.11 0.26 0.00 5 6 0.00 0.00 0.23 0.00 0.00 -0.06 -0.32 -0.14 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 -0.17 0.00 7 1 0.00 0.00 -0.14 0.00 0.00 0.51 -0.16 -0.26 0.00 8 1 0.00 0.00 0.51 0.00 0.00 -0.13 0.27 0.23 0.00 9 1 0.00 0.00 -0.37 0.00 0.00 -0.37 -0.18 -0.15 0.00 10 1 0.00 0.00 -0.14 0.00 0.00 0.51 0.16 0.26 0.00 11 1 0.00 0.00 0.51 0.00 0.00 -0.13 -0.27 -0.23 0.00 12 1 0.00 0.00 -0.37 0.00 0.00 -0.37 0.18 0.15 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 -0.11 -0.25 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 -0.01 -0.18 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.32 -0.14 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 0.11 0.25 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 0.01 0.18 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.32 0.14 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.16 -0.25 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.19 0.14 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.27 -0.22 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.16 0.25 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.19 -0.14 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.27 0.22 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 0.01 0.00 0.00 -0.09 0.00 0.00 0.01 2 6 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.09 3 6 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.09 4 6 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.01 5 6 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.09 6 6 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.09 7 1 0.00 0.00 -0.04 0.00 0.00 0.57 0.00 0.00 -0.04 8 1 0.00 0.00 -0.51 0.00 0.00 0.25 0.00 0.00 0.51 9 1 0.00 0.00 -0.48 0.00 0.00 -0.32 0.00 0.00 -0.47 10 1 0.00 0.00 0.04 0.00 0.00 -0.57 0.00 0.00 -0.04 11 1 0.00 0.00 0.51 0.00 0.00 -0.25 0.00 0.00 0.51 12 1 0.00 0.00 0.48 0.00 0.00 0.32 0.00 0.00 -0.47 10 11 12 E2U B2G B1U Frequencies -- 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 0.06 0.00 0.00 -0.06 0.25 -0.15 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.29 0.00 5 6 0.00 0.00 0.05 0.00 0.00 -0.06 -0.25 -0.15 0.00 6 6 0.00 0.00 0.06 0.00 0.00 0.06 0.25 -0.15 0.00 7 1 0.00 0.00 0.57 0.00 0.00 0.40 0.00 0.29 0.00 8 1 0.00 0.00 -0.25 0.00 0.00 -0.40 -0.25 -0.14 0.00 9 1 0.00 0.00 -0.32 0.00 0.00 0.40 0.25 -0.14 0.00 10 1 0.00 0.00 0.57 0.00 0.00 -0.40 0.00 0.29 0.00 11 1 0.00 0.00 -0.25 0.00 0.00 0.40 -0.25 -0.14 0.00 12 1 0.00 0.00 -0.32 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 3.4004 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 0.12 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 0.12 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 -0.02 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 0.02 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 -0.16 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 0.16 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 6.6150 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 -0.11 -0.06 0.00 2 6 -0.15 0.25 0.00 -0.03 0.05 0.00 -0.05 0.14 0.00 3 6 -0.15 -0.25 0.00 0.03 0.05 0.00 0.10 -0.02 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 -0.11 -0.06 0.00 5 6 -0.15 0.25 0.00 0.03 -0.05 0.00 -0.05 0.14 0.00 6 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 0.10 -0.02 0.00 7 1 -0.28 0.00 0.00 0.40 0.00 0.00 0.40 -0.08 0.00 8 1 0.14 -0.25 0.00 0.20 -0.35 0.00 0.29 -0.42 0.00 9 1 0.14 0.25 0.00 -0.20 -0.35 0.00 0.04 -0.15 0.00 10 1 -0.28 0.00 0.00 -0.40 0.00 0.00 0.40 -0.08 0.00 11 1 0.14 -0.25 0.00 -0.20 0.35 0.00 0.29 -0.42 0.00 12 1 0.14 0.25 0.00 0.20 0.35 0.00 0.04 -0.15 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 -- 6.6152 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 0.00 0.00 0.15 0.00 0.33 0.00 0.00 2 6 -0.10 -0.01 0.00 0.08 -0.29 0.00 -0.20 0.08 0.00 3 6 0.06 0.14 0.00 0.08 0.29 0.00 0.20 0.08 0.00 4 6 0.10 -0.07 0.00 0.00 -0.15 0.00 -0.33 0.00 0.00 5 6 -0.10 -0.01 0.00 -0.08 0.29 0.00 0.20 -0.08 0.00 6 6 0.06 0.14 0.00 -0.08 -0.29 0.00 -0.20 -0.08 0.00 7 1 -0.36 -0.09 0.00 0.00 0.17 0.00 -0.41 0.00 0.00 8 1 -0.01 -0.20 0.00 -0.25 0.27 0.00 -0.02 -0.25 0.00 9 1 -0.28 -0.44 0.00 -0.25 -0.27 0.00 0.02 -0.25 0.00 10 1 -0.36 -0.09 0.00 0.00 -0.17 0.00 0.41 0.00 0.00 11 1 -0.01 -0.20 0.00 0.25 -0.27 0.00 0.02 0.25 0.00 12 1 -0.28 -0.44 0.00 0.25 0.27 0.00 -0.02 0.25 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 7.77D-13 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.97D-15 for atom 8. 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. 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7,0.,-0.00016813,0.00009707,0.,0.,0.00019414,0.,0.00016813,0.00009707, 0.,0.00016813,-0.00009707,0.|||@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 12:07:19 2018.