Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4472. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 03-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sly116\3rdyearlab\aromaticity\BENZENEFREQSAM.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ Benzene Freq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.38905 0.14204 0. C -0.57147 1.27398 0.00003 C 0.81753 1.13193 -0.00003 C 1.38904 -0.14209 0.00001 C 0.57152 -1.27396 0.00002 C -0.81757 -1.1319 -0.00002 H -2.46978 0.25262 -0.00001 H -1.01619 2.26516 0.00003 H 1.45368 2.01256 -0.00004 H 2.46979 -0.25253 0. H 1.01611 -2.2652 0.00002 H -1.45361 -2.01261 -0.00004 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 -1.389048 0.142035 -0.000003 2 6 0 -0.571468 1.273984 0.000033 3 6 0 0.817526 1.131930 -0.000026 4 6 0 1.389042 -0.142092 0.000006 5 6 0 0.571519 -1.273961 0.000020 6 6 0 -0.817572 -1.131896 -0.000024 7 1 0 -2.469777 0.252616 -0.000008 8 1 0 -1.016185 2.265164 0.000029 9 1 0 1.453678 2.012565 -0.000035 10 1 0 2.469786 -0.252530 -0.000003 11 1 0 1.016110 -2.265198 0.000018 12 1 0 -1.453608 -2.012615 -0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396333 0.000000 3 C 2.418442 1.396239 0.000000 4 C 2.792582 2.418444 1.396339 0.000000 5 C 2.418443 2.792569 2.418436 1.396235 0.000000 6 C 1.396240 2.418435 2.792571 2.418441 1.396337 7 H 1.086372 2.155637 3.402874 3.878953 3.402928 8 H 2.155621 1.086375 2.155624 3.402940 3.878944 9 H 3.402936 2.155625 1.086373 2.155626 3.402860 10 H 3.878954 3.402862 2.155619 1.086372 2.155630 11 H 3.402875 3.878945 3.402927 2.155611 1.086376 12 H 2.155617 3.402926 3.878945 3.402869 2.155632 6 7 8 9 10 6 C 0.000000 7 H 2.155610 0.000000 8 H 3.402861 2.482595 0.000000 9 H 3.878945 4.300107 2.482746 0.000000 10 H 3.402941 4.965325 4.300090 2.482565 0.000000 11 H 2.155635 4.300093 4.965320 4.300084 2.482742 12 H 1.086374 2.482714 4.300085 4.965318 4.300107 11 12 11 H 0.000000 12 H 2.482600 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390396 0.128171 0.000003 2 6 0 0.584148 1.268220 -0.000033 3 6 0 -0.806194 1.140029 0.000026 4 6 0 -1.390390 -0.128228 -0.000006 5 6 0 -0.584199 -1.268196 -0.000020 6 6 0 0.806240 -1.139996 0.000024 7 1 0 2.472174 0.227966 0.000008 8 1 0 1.038731 2.254914 -0.000029 9 1 0 -1.433529 2.026966 0.000035 10 1 0 -2.472182 -0.227880 0.000003 11 1 0 -1.038656 -2.254949 -0.000018 12 1 0 1.433458 -2.027016 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6898365 5.6897890 2.8449064 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2453745570 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 5.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. 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) = -232.258198150 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.10769453D+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 canonical form, NReq=27303592. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.69D+01 5.00D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 1.03D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 9.17D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.05D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.53D-08 5.00D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.08D-11 9.02D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.13D-15 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 39 vectors. Isotropic polarizability for W= 0.000000 55.00 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18799 -10.18773 -10.18773 -10.18718 -10.18717 Alpha occ. eigenvalues -- -10.18691 -0.84674 -0.74001 -0.74001 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51788 -0.45815 -0.43853 -0.41652 Alpha occ. eigenvalues -- -0.41652 -0.35995 -0.33960 -0.33960 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00265 0.00265 0.09106 0.14508 0.14508 Alpha virt. eigenvalues -- 0.16185 0.18179 0.18180 0.19063 0.30066 Alpha virt. eigenvalues -- 0.30067 0.31817 0.31817 0.46727 0.52703 Alpha virt. eigenvalues -- 0.54820 0.55037 0.56106 0.59186 0.60118 Alpha virt. eigenvalues -- 0.60118 0.60152 0.60154 0.62462 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81971 0.81972 Alpha virt. eigenvalues -- 0.82615 0.84413 0.84414 0.92448 0.93696 Alpha virt. eigenvalues -- 0.93696 0.95835 1.07891 1.07892 1.12952 Alpha virt. eigenvalues -- 1.12957 1.20168 1.26173 1.30042 1.40667 Alpha virt. eigenvalues -- 1.40667 1.42835 1.42836 1.43144 1.43146 Alpha virt. eigenvalues -- 1.74988 1.75780 1.81458 1.88187 1.92333 Alpha virt. eigenvalues -- 1.92334 1.96904 1.96905 1.97799 1.97799 Alpha virt. eigenvalues -- 2.02383 2.07406 2.07407 2.29640 2.29641 Alpha virt. eigenvalues -- 2.35630 2.35631 2.36672 2.41072 2.41469 Alpha virt. eigenvalues -- 2.41470 2.44334 2.44334 2.49443 2.49443 Alpha virt. eigenvalues -- 2.52552 2.59355 2.59999 2.59999 2.65770 Alpha virt. eigenvalues -- 2.77146 2.81106 2.81107 3.04874 3.04874 Alpha virt. eigenvalues -- 3.19229 3.23456 3.24745 3.24746 3.39407 Alpha virt. eigenvalues -- 3.50852 3.50853 3.95216 4.13038 4.16187 Alpha virt. eigenvalues -- 4.16188 4.43896 4.43897 4.83057 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18799 -10.18773 -10.18773 -10.18718 -10.18717 1 1 C 1S 0.40573 0.57220 0.03979 0.57102 -0.04521 2 2S 0.01977 0.02836 0.00197 0.02873 -0.00227 3 2PX 0.00014 0.00000 0.00003 -0.00018 0.00004 4 2PY 0.00001 0.00002 -0.00030 -0.00004 -0.00023 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00255 -0.00579 -0.00040 -0.01150 0.00091 7 3PX -0.00034 0.00045 -0.00011 0.00257 -0.00034 8 3PY -0.00003 -0.00006 0.00149 0.00036 0.00145 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00392 -0.00543 -0.00038 -0.00508 0.00038 11 4YY -0.00403 -0.00553 -0.00038 -0.00500 0.00042 12 4ZZ -0.00407 -0.00556 -0.00039 -0.00541 0.00043 13 4XY 0.00001 0.00001 0.00004 0.00000 0.00013 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 0.40473 0.25074 0.51498 -0.24662 0.51788 17 2S 0.01972 0.01242 0.02552 -0.01241 0.02605 18 2PX 0.00006 -0.00025 0.00012 -0.00016 -0.00016 19 2PY 0.00013 0.00011 -0.00006 0.00016 -0.00011 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00253 -0.00251 -0.00520 0.00496 -0.01042 22 3PX -0.00015 0.00130 -0.00043 0.00075 0.00156 23 3PY -0.00032 -0.00040 0.00063 -0.00157 0.00187 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00400 -0.00239 -0.00498 0.00225 -0.00451 26 4YY -0.00393 -0.00242 -0.00489 0.00211 -0.00463 27 4ZZ -0.00406 -0.00244 -0.00500 0.00234 -0.00491 28 4XY 0.00005 0.00005 0.00003 0.00009 0.00001 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 0.40496 -0.31976 0.47534 -0.32547 -0.47221 32 2S 0.01973 -0.01584 0.02356 -0.01637 -0.02376 33 2PX -0.00008 -0.00020 -0.00014 0.00010 -0.00019 34 2PY 0.00011 -0.00014 -0.00010 0.00019 0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 0.00321 -0.00480 0.00655 0.00951 37 3PX 0.00020 0.00115 0.00047 -0.00014 0.00192 38 3PY -0.00029 0.00053 0.00078 -0.00191 -0.00126 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00399 0.00304 -0.00459 0.00296 0.00409 41 4YY -0.00395 0.00309 -0.00452 0.00279 0.00424 42 4ZZ -0.00406 0.00311 -0.00462 0.00309 0.00448 43 4XY -0.00006 0.00004 -0.00004 -0.00006 -0.00001 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 0.40587 -0.57212 -0.04025 0.57105 -0.04545 47 2S 0.01978 -0.02835 -0.00199 0.02873 -0.00229 48 2PX -0.00014 0.00000 0.00003 0.00018 -0.00004 49 2PY -0.00001 0.00002 -0.00030 0.00003 0.00023 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00256 0.00579 0.00041 -0.01150 0.00091 52 3PX 0.00034 0.00046 -0.00010 -0.00257 0.00034 53 3PY 0.00003 -0.00006 0.00149 -0.00035 -0.00145 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00392 0.00543 0.00039 -0.00508 0.00038 56 4YY -0.00403 0.00553 0.00038 -0.00500 0.00042 57 4ZZ -0.00407 0.00556 0.00039 -0.00541 0.00043 58 4XY 0.00001 -0.00001 -0.00004 0.00000 0.00013 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 0.40471 -0.25089 -0.51492 -0.24711 0.51764 62 2S 0.01972 -0.01243 -0.02552 -0.01243 0.02604 63 2PX -0.00006 -0.00025 0.00012 0.00016 0.00016 64 2PY -0.00013 0.00011 -0.00006 -0.00016 0.00011 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00253 0.00252 0.00519 0.00497 -0.01042 67 3PX 0.00015 0.00130 -0.00043 -0.00075 -0.00156 68 3PY 0.00032 -0.00040 0.00063 0.00157 -0.00186 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00400 0.00239 0.00498 0.00225 -0.00451 71 4YY -0.00393 0.00242 0.00489 0.00211 -0.00463 72 4ZZ -0.00406 0.00244 0.00500 0.00234 -0.00491 73 4XY 0.00005 -0.00005 -0.00003 0.00009 0.00001 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 0.40480 0.32014 -0.47516 -0.32566 -0.47201 77 2S 0.01972 0.01586 -0.02355 -0.01638 -0.02375 78 2PX 0.00008 -0.00020 -0.00014 -0.00010 0.00019 79 2PY -0.00011 -0.00014 -0.00010 -0.00020 -0.00005 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00254 -0.00321 0.00480 0.00655 0.00950 82 3PX -0.00020 0.00115 0.00047 0.00015 -0.00192 83 3PY 0.00029 0.00053 0.00078 0.00191 0.00126 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00398 -0.00305 0.00459 0.00296 0.00409 86 4YY -0.00395 -0.00309 0.00452 0.00279 0.00424 87 4ZZ -0.00406 -0.00311 0.00462 0.00309 0.00447 88 4XY -0.00006 -0.00004 0.00004 -0.00006 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00020 -0.00029 -0.00002 -0.00030 0.00002 92 2S 0.00089 0.00084 0.00006 0.00049 -0.00004 93 3PX 0.00003 0.00011 0.00001 0.00020 -0.00001 94 3PY 0.00000 0.00001 0.00001 0.00002 -0.00003 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00020 -0.00013 -0.00026 0.00013 -0.00027 97 2S 0.00089 0.00037 0.00076 -0.00021 0.00045 98 3PX 0.00001 0.00003 0.00004 -0.00006 0.00006 99 3PY 0.00003 0.00004 0.00009 -0.00007 0.00017 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00020 0.00016 -0.00024 0.00017 0.00025 102 2S 0.00089 -0.00047 0.00070 -0.00028 -0.00041 103 3PX -0.00002 0.00004 -0.00005 0.00009 0.00008 104 3PY 0.00003 -0.00004 0.00008 -0.00008 -0.00015 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00020 0.00029 0.00002 -0.00030 0.00002 107 2S 0.00089 -0.00084 -0.00006 0.00049 -0.00004 108 3PX -0.00003 0.00011 0.00001 -0.00020 0.00001 109 3PY 0.00000 0.00001 0.00001 -0.00002 0.00003 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00020 0.00013 0.00026 0.00013 -0.00027 112 2S 0.00089 -0.00037 -0.00076 -0.00021 0.00045 113 3PX -0.00001 0.00003 0.00004 0.00006 -0.00006 114 3PY -0.00003 0.00004 0.00009 0.00007 -0.00017 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00020 -0.00016 0.00024 0.00017 0.00025 117 2S 0.00089 0.00047 -0.00070 -0.00028 -0.00041 118 3PX 0.00002 0.00004 -0.00005 -0.00009 -0.00008 119 3PY -0.00003 -0.00004 0.00008 0.00008 0.00015 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18691 -0.84674 -0.74001 -0.74001 -0.59736 1 1 C 1S 0.40497 -0.09417 -0.13018 -0.01564 0.00765 2 2S 0.02096 0.18014 0.25661 0.03083 -0.01582 3 2PX -0.00021 -0.06211 -0.02321 -0.01343 -0.02377 4 2PY -0.00002 -0.00573 -0.01596 0.11355 0.20346 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 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0.00000 0.00020 114 3PY 0.00000 0.00000 0.00000 0.00047 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 -0.00005 0.00000 0.00000 118 3PX 0.00000 -0.00005 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 116 117 118 119 120 116 12 H 1S 0.22178 117 2S 0.12067 0.17049 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00040 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71313 3 2PX 0.74558 4 2PY 0.76121 5 2PZ 0.56283 6 3S 0.50824 7 3PX 0.21424 8 3PY 0.16509 9 3PZ 0.42624 10 4XX 0.00080 11 4YY 0.00043 12 4ZZ -0.02442 13 4XY 0.01099 14 4XZ 0.00213 15 4YZ 0.00607 16 2 C 1S 1.99192 17 2S 0.71313 18 2PX 0.75857 19 2PY 0.74822 20 2PZ 0.56284 21 3S 0.50824 22 3PX 0.17339 23 3PY 0.20590 24 3PZ 0.42621 25 4XX -0.00024 26 4YY 0.00001 27 4ZZ -0.02442 28 4XY 0.01245 29 4XZ 0.00540 30 4YZ 0.00280 31 3 C 1S 1.99192 32 2S 0.71313 33 2PX 0.75606 34 2PY 0.75073 35 2PZ 0.56284 36 3S 0.50823 37 3PX 0.18132 38 3PY 0.19801 39 3PZ 0.42622 40 4XX -0.00060 41 4YY -0.00047 42 4ZZ -0.02442 43 4XY 0.01329 44 4XZ 0.00477 45 4YZ 0.00343 46 4 C 1S 1.99192 47 2S 0.71313 48 2PX 0.74558 49 2PY 0.76121 50 2PZ 0.56283 51 3S 0.50824 52 3PX 0.21424 53 3PY 0.16510 54 3PZ 0.42624 55 4XX 0.00080 56 4YY 0.00043 57 4ZZ -0.02442 58 4XY 0.01098 59 4XZ 0.00213 60 4YZ 0.00607 61 5 C 1S 1.99192 62 2S 0.71313 63 2PX 0.75855 64 2PY 0.74824 65 2PZ 0.56284 66 3S 0.50824 67 3PX 0.17341 68 3PY 0.20588 69 3PZ 0.42621 70 4XX -0.00024 71 4YY 0.00001 72 4ZZ -0.02442 73 4XY 0.01245 74 4XZ 0.00540 75 4YZ 0.00280 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.75603 79 2PY 0.75076 80 2PZ 0.56284 81 3S 0.50823 82 3PX 0.18134 83 3PY 0.19799 84 3PZ 0.42622 85 4XX -0.00060 86 4YY -0.00047 87 4ZZ -0.02442 88 4XY 0.01328 89 4XZ 0.00477 90 4YZ 0.00343 91 7 H 1S 0.53860 92 2S 0.36408 93 3PX 0.00813 94 3PY 0.00200 95 3PZ 0.00274 96 8 H 1S 0.53860 97 2S 0.36409 98 3PX 0.00304 99 3PY 0.00709 100 3PZ 0.00274 101 9 H 1S 0.53860 102 2S 0.36407 103 3PX 0.00402 104 3PY 0.00610 105 3PZ 0.00274 106 10 H 1S 0.53860 107 2S 0.36408 108 3PX 0.00813 109 3PY 0.00200 110 3PZ 0.00274 111 11 H 1S 0.53860 112 2S 0.36409 113 3PX 0.00304 114 3PY 0.00709 115 3PZ 0.00274 116 12 H 1S 0.53860 117 2S 0.36407 118 3PX 0.00402 119 3PY 0.00610 120 3PZ 0.00274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803282 0.549444 -0.035818 -0.040484 -0.035810 0.549547 2 C 0.549444 4.803277 0.549504 -0.035810 -0.040499 -0.035810 3 C -0.035818 0.549504 4.803273 0.549467 -0.035810 -0.040493 4 C -0.040484 -0.035810 0.549467 4.803283 0.549524 -0.035817 5 C -0.035810 -0.040499 -0.035810 0.549524 4.803277 0.549425 6 C 0.549547 -0.035810 -0.040493 -0.035817 0.549425 4.803272 7 H 0.368524 -0.042226 0.004824 0.000599 0.004824 -0.042221 8 H -0.042227 0.368520 -0.042224 0.004823 0.000600 0.004824 9 H 0.004823 -0.042225 0.368524 -0.042222 0.004824 0.000600 10 H 0.000599 0.004824 -0.042222 0.368523 -0.042226 0.004824 11 H 0.004823 0.000600 0.004823 -0.042226 0.368520 -0.042225 12 H -0.042221 0.004824 0.000600 0.004823 -0.042225 0.368524 7 8 9 10 11 12 1 C 0.368524 -0.042227 0.004823 0.000599 0.004823 -0.042221 2 C -0.042226 0.368520 -0.042225 0.004824 0.000600 0.004824 3 C 0.004824 -0.042224 0.368524 -0.042222 0.004823 0.000600 4 C 0.000599 0.004823 -0.042222 0.368523 -0.042226 0.004823 5 C 0.004824 0.000600 0.004824 -0.042226 0.368520 -0.042225 6 C -0.042221 0.004824 0.000600 0.004824 -0.042225 0.368524 7 H 0.634482 -0.006447 -0.000189 0.000015 -0.000189 -0.006448 8 H -0.006447 0.634498 -0.006446 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006446 0.634474 -0.006449 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006449 0.634482 -0.006447 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006447 0.634498 -0.006447 12 H -0.006448 -0.000189 0.000015 -0.000189 -0.006447 0.634475 Mulliken charges: 1 1 C -0.084483 2 C -0.084423 3 C -0.084449 4 C -0.084484 5 C -0.084423 6 C -0.084448 7 H 0.084453 8 H 0.084443 9 H 0.084458 10 H 0.084453 11 H 0.084443 12 H 0.084458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000030 2 C 0.000020 3 C 0.000010 4 C -0.000030 5 C 0.000020 6 C 0.000010 APT charges: 1 1 C -0.015238 2 C -0.015238 3 C -0.015142 4 C -0.015238 5 C -0.015238 6 C -0.015141 7 H 0.015210 8 H 0.015205 9 H 0.015203 10 H 0.015210 11 H 0.015205 12 H 0.015202 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000028 2 C -0.000033 3 C 0.000061 4 C -0.000028 5 C -0.000033 6 C 0.000061 Electronic spatial extent (au): = 458.1519 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= -31.4733 YY= -31.4732 ZZ= -38.5344 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3537 YY= 2.3538 ZZ= -4.7075 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0014 ZZZ= 0.0000 XYY= 0.0004 XXY= 0.0015 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7322 YYYY= -270.7312 ZZZZ= -39.9035 XXXY= -0.0010 XXXZ= 0.0000 YYYX= -0.0011 YYYZ= 0.0002 ZZZX= -0.0001 ZZZY= 0.0003 XXYY= -90.2438 XXZZ= -60.4266 YYZZ= -60.4258 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.032453745570D+02 E-N=-9.438591163385D+02 KE= 2.299427005709D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187993 15.870338 2 O -10.187729 15.875492 3 O -10.187727 15.875492 4 O -10.187176 15.885373 5 O -10.187174 15.885373 6 O -10.186909 15.893488 7 O -0.846739 1.490370 8 O -0.740012 1.605351 9 O -0.740010 1.605354 10 O -0.597358 1.464446 11 O -0.597357 1.464451 12 O -0.517877 0.936631 13 O -0.458154 1.301744 14 O -0.438530 1.446413 15 O -0.416525 1.211809 16 O -0.416523 1.211817 17 O -0.359955 0.932351 18 O -0.339599 1.389985 19 O -0.339595 1.389983 20 O -0.246912 1.117532 21 O -0.246907 1.117558 22 V 0.002646 1.352469 23 V 0.002647 1.352479 24 V 0.091064 0.909049 25 V 0.145080 0.956983 26 V 0.145081 0.956989 27 V 0.161851 1.640332 28 V 0.181794 1.212785 29 V 0.181800 1.212793 30 V 0.190631 1.131973 31 V 0.300664 1.473141 32 V 0.300668 1.473151 33 V 0.318167 1.525562 34 V 0.318168 1.525553 35 V 0.467271 1.459021 36 V 0.527026 1.993638 37 V 0.548196 2.907524 38 V 0.550374 1.681254 39 V 0.561061 1.936178 40 V 0.591861 1.506318 41 V 0.601180 2.488565 42 V 0.601184 2.488573 43 V 0.601516 2.040140 44 V 0.601539 2.040118 45 V 0.624624 1.981790 46 V 0.624634 1.981836 47 V 0.667097 2.202963 48 V 0.667103 2.202950 49 V 0.742473 2.250182 50 V 0.819711 2.601345 51 V 0.819718 2.601324 52 V 0.826152 2.918860 53 V 0.844135 2.381315 54 V 0.844140 2.381314 55 V 0.924480 2.492953 56 V 0.936958 2.434341 57 V 0.936963 2.434264 58 V 0.958352 2.938950 59 V 1.078911 2.075186 60 V 1.078924 2.075187 61 V 1.129525 2.258331 62 V 1.129568 2.258360 63 V 1.201683 2.357821 64 V 1.261725 2.396421 65 V 1.300416 2.363383 66 V 1.406671 2.491259 67 V 1.406673 2.491260 68 V 1.428352 2.555525 69 V 1.428355 2.555530 70 V 1.431436 2.478780 71 V 1.431460 2.478776 72 V 1.749878 2.893739 73 V 1.757799 3.068546 74 V 1.814581 3.087746 75 V 1.881873 2.983372 76 V 1.923333 3.299090 77 V 1.923335 3.299099 78 V 1.969042 3.307542 79 V 1.969047 3.307543 80 V 1.977988 3.022482 81 V 1.977993 3.022488 82 V 2.023827 2.965956 83 V 2.074056 3.347323 84 V 2.074069 3.347322 85 V 2.296403 3.515368 86 V 2.296406 3.515372 87 V 2.356296 3.484210 88 V 2.356306 3.484206 89 V 2.366725 3.251436 90 V 2.410716 3.271782 91 V 2.414694 3.342540 92 V 2.414702 3.342563 93 V 2.443339 3.813402 94 V 2.443342 3.813406 95 V 2.494425 4.090878 96 V 2.494427 4.090906 97 V 2.525524 3.848359 98 V 2.593553 3.752834 99 V 2.599986 3.593930 100 V 2.599991 3.593936 101 V 2.657698 3.925949 102 V 2.771462 3.825864 103 V 2.811059 4.248957 104 V 2.811073 4.248971 105 V 3.048738 4.436814 106 V 3.048743 4.436849 107 V 3.192287 5.012505 108 V 3.234562 4.847712 109 V 3.247453 4.867567 110 V 3.247458 4.867550 111 V 3.394068 4.945639 112 V 3.508517 5.395821 113 V 3.508527 5.395850 114 V 3.952162 5.924257 115 V 4.130385 10.116356 116 V 4.161875 10.149600 117 V 4.161881 10.149589 118 V 4.438962 9.908874 119 V 4.438970 9.908868 120 V 4.830573 10.081651 Total kinetic energy from orbitals= 2.299427005709D+02 Exact polarizability: 71.792 0.000 71.792 0.000 0.000 21.425 Approx polarizability: 119.447 0.000 119.447 0.000 0.000 32.013 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Benzene Freq 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 -10.04029 2 C 1 S Val( 2S) 0.96405 -0.16556 3 C 1 S Ryd( 3S) 0.00055 1.21843 4 C 1 S Ryd( 4S) 0.00003 4.03428 5 C 1 px Val( 2p) 1.19809 -0.04840 6 C 1 px Ryd( 3p) 0.00521 1.12221 7 C 1 py Val( 2p) 1.06557 -0.02950 8 C 1 py Ryd( 3p) 0.00436 0.70103 9 C 1 pz Val( 2p) 0.99846 -0.09667 10 C 1 pz Ryd( 3p) 0.00061 0.62617 11 C 1 dxy Ryd( 3d) 0.00062 2.46113 12 C 1 dxz Ryd( 3d) 0.00030 1.90703 13 C 1 dyz Ryd( 3d) 0.00051 1.95214 14 C 1 dx2y2 Ryd( 3d) 0.00075 2.58005 15 C 1 dz2 Ryd( 3d) 0.00037 2.35755 16 C 2 S Cor( 1S) 1.99910 -10.04029 17 C 2 S Val( 2S) 0.96405 -0.16556 18 C 2 S Ryd( 3S) 0.00055 1.21830 19 C 2 S Ryd( 4S) 0.00003 4.03440 20 C 2 px Val( 2p) 1.08804 -0.03270 21 C 2 px Ryd( 3p) 0.00450 0.77244 22 C 2 py Val( 2p) 1.17562 -0.04520 23 C 2 py Ryd( 3p) 0.00507 1.05082 24 C 2 pz Val( 2p) 0.99845 -0.09667 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00070 2.53051 27 C 2 dxz Ryd( 3d) 0.00048 1.94451 28 C 2 dyz Ryd( 3d) 0.00034 1.91465 29 C 2 dx2y2 Ryd( 3d) 0.00067 2.51066 30 C 2 dz2 Ryd( 3d) 0.00037 2.35755 31 C 3 S Cor( 1S) 1.99910 -10.04029 32 C 3 S Val( 2S) 0.96406 -0.16556 33 C 3 S Ryd( 3S) 0.00055 1.21829 34 C 3 S Ryd( 4S) 0.00003 4.03443 35 C 3 px Val( 2p) 1.10939 -0.03575 36 C 3 px Ryd( 3p) 0.00464 0.84029 37 C 3 py Val( 2p) 1.15427 -0.04215 38 C 3 py Ryd( 3p) 0.00493 0.98297 39 C 3 pz Val( 2p) 0.99845 -0.09667 40 C 3 pz Ryd( 3p) 0.00061 0.62619 41 C 3 dxy Ryd( 3d) 0.00074 2.57019 42 C 3 dxz Ryd( 3d) 0.00044 1.93725 43 C 3 dyz Ryd( 3d) 0.00037 1.92191 44 C 3 dx2y2 Ryd( 3d) 0.00063 2.47098 45 C 3 dz2 Ryd( 3d) 0.00037 2.35754 46 C 4 S Cor( 1S) 1.99910 -10.04029 47 C 4 S Val( 2S) 0.96405 -0.16556 48 C 4 S Ryd( 3S) 0.00055 1.21842 49 C 4 S Ryd( 4S) 0.00003 4.03428 50 C 4 px Val( 2p) 1.19810 -0.04840 51 C 4 px Ryd( 3p) 0.00521 1.12223 52 C 4 py Val( 2p) 1.06556 -0.02950 53 C 4 py Ryd( 3p) 0.00436 0.70101 54 C 4 pz Val( 2p) 0.99846 -0.09667 55 C 4 pz Ryd( 3p) 0.00061 0.62617 56 C 4 dxy Ryd( 3d) 0.00062 2.46110 57 C 4 dxz Ryd( 3d) 0.00030 1.90704 58 C 4 dyz Ryd( 3d) 0.00051 1.95213 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.58008 60 C 4 dz2 Ryd( 3d) 0.00037 2.35755 61 C 5 S Cor( 1S) 1.99910 -10.04029 62 C 5 S Val( 2S) 0.96405 -0.16556 63 C 5 S Ryd( 3S) 0.00055 1.21830 64 C 5 S Ryd( 4S) 0.00003 4.03440 65 C 5 px Val( 2p) 1.08801 -0.03270 66 C 5 px Ryd( 3p) 0.00450 0.77239 67 C 5 py Val( 2p) 1.17565 -0.04520 68 C 5 py Ryd( 3p) 0.00507 1.05087 69 C 5 pz Val( 2p) 0.99845 -0.09667 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00070 2.53045 72 C 5 dxz Ryd( 3d) 0.00048 1.94447 73 C 5 dyz Ryd( 3d) 0.00034 1.91469 74 C 5 dx2y2 Ryd( 3d) 0.00067 2.51072 75 C 5 dz2 Ryd( 3d) 0.00037 2.35755 76 C 6 S Cor( 1S) 1.99910 -10.04029 77 C 6 S Val( 2S) 0.96406 -0.16556 78 C 6 S Ryd( 3S) 0.00055 1.21830 79 C 6 S Ryd( 4S) 0.00003 4.03442 80 C 6 px Val( 2p) 1.10935 -0.03574 81 C 6 px Ryd( 3p) 0.00464 0.84022 82 C 6 py Val( 2p) 1.15431 -0.04216 83 C 6 py Ryd( 3p) 0.00493 0.98304 84 C 6 pz Val( 2p) 0.99845 -0.09667 85 C 6 pz Ryd( 3p) 0.00061 0.62619 86 C 6 dxy Ryd( 3d) 0.00074 2.57015 87 C 6 dxz Ryd( 3d) 0.00044 1.93720 88 C 6 dyz Ryd( 3d) 0.00037 1.92196 89 C 6 dx2y2 Ryd( 3d) 0.00063 2.47102 90 C 6 dz2 Ryd( 3d) 0.00037 2.35754 91 H 7 S Val( 1S) 0.75998 0.09804 92 H 7 S Ryd( 2S) 0.00083 0.57233 93 H 7 px Ryd( 2p) 0.00042 3.02496 94 H 7 py Ryd( 2p) 0.00007 2.54455 95 H 7 pz Ryd( 2p) 0.00012 2.23636 96 H 8 S Val( 1S) 0.75998 0.09804 97 H 8 S Ryd( 2S) 0.00083 0.57234 98 H 8 px Ryd( 2p) 0.00012 2.62598 99 H 8 py Ryd( 2p) 0.00036 2.94352 100 H 8 pz Ryd( 2p) 0.00012 2.23636 101 H 9 S Val( 1S) 0.75998 0.09804 102 H 9 S Ryd( 2S) 0.00083 0.57234 103 H 9 px Ryd( 2p) 0.00018 2.70337 104 H 9 py Ryd( 2p) 0.00030 2.86613 105 H 9 pz Ryd( 2p) 0.00012 2.23636 106 H 10 S Val( 1S) 0.75998 0.09804 107 H 10 S Ryd( 2S) 0.00083 0.57233 108 H 10 px Ryd( 2p) 0.00042 3.02497 109 H 10 py Ryd( 2p) 0.00007 2.54454 110 H 10 pz Ryd( 2p) 0.00012 2.23636 111 H 11 S Val( 1S) 0.75998 0.09804 112 H 11 S Ryd( 2S) 0.00083 0.57234 113 H 11 px Ryd( 2p) 0.00012 2.62594 114 H 11 py Ryd( 2p) 0.00036 2.94356 115 H 11 pz Ryd( 2p) 0.00012 2.23636 116 H 12 S Val( 1S) 0.75998 0.09804 117 H 12 S Ryd( 2S) 0.00083 0.57234 118 H 12 px Ryd( 2p) 0.00018 2.70331 119 H 12 py Ryd( 2p) 0.00030 2.86619 120 H 12 pz Ryd( 2p) 0.00012 2.23636 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23860 1.99910 4.22618 0.01331 6.23860 C 2 -0.23858 1.99910 4.22616 0.01331 6.23858 C 3 -0.23859 1.99910 4.22617 0.01331 6.23859 C 4 -0.23860 1.99910 4.22618 0.01331 6.23860 C 5 -0.23858 1.99910 4.22616 0.01331 6.23858 C 6 -0.23859 1.99910 4.22617 0.01331 6.23859 H 7 0.23859 0.00000 0.75998 0.00144 0.76141 H 8 0.23859 0.00000 0.75998 0.00144 0.76141 H 9 0.23859 0.00000 0.75998 0.00144 0.76141 H 10 0.23859 0.00000 0.75998 0.00144 0.76141 H 11 0.23859 0.00000 0.75998 0.00144 0.76141 H 12 0.23859 0.00000 0.75998 0.00144 0.76141 ======================================================================= * Total * 0.00000 11.99462 29.91689 0.08848 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91689 ( 99.7230% of 30) Natural Minimal Basis 41.91152 ( 99.7893% of 42) Natural Rydberg Basis 0.08848 ( 0.2107% 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 38.77574 3.22426 6 12 0 3 3 3 0.44 2(2) 1.90 38.77574 3.22426 6 12 0 3 3 3 0.44 3(1) 1.80 38.77574 3.22426 6 12 0 3 3 3 0.44 4(2) 1.80 38.77574 3.22426 6 12 0 3 3 3 0.44 5(1) 1.70 38.77574 3.22426 6 12 0 3 3 3 0.44 6(2) 1.70 38.77574 3.22426 6 12 0 3 3 3 0.44 7(1) 1.60 40.77453 1.22547 6 15 0 0 0 3 0.44 8(2) 1.60 40.10808 1.89192 6 14 0 1 1 3 0.44 9(3) 1.60 40.77453 1.22547 6 15 0 0 0 3 0.44 10(1) 1.50 40.77453 1.22547 6 15 0 0 0 3 0.44 11(2) 1.50 40.10808 1.89192 6 14 0 1 1 3 0.44 12(3) 1.50 40.77453 1.22547 6 15 0 0 0 3 0.44 13(1) 1.60 40.77453 1.22547 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 28.77988 ( 95.933% of 30) ================== ============================ Total Lewis 40.77453 ( 97.082% of 42) ----------------------------------------------------- Valence non-Lewis 1.16554 ( 2.775% of 42) Rydberg non-Lewis 0.05994 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22547 ( 2.918% 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 -0.4472 0.0165 0.6681 0.0317 0.0000 0.0000 -0.0161 0.0000 0.0000 -0.0041 -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 0.4809 0.0354 -0.6443 0.0050 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0069 -0.0109 2. (1.98098) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.3175 0.0220 -0.7386 -0.0281 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0096 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.3550 0.0357 0.7213 0.0016 0.0000 0.0000 0.0116 0.0000 0.0000 -0.0119 -0.0109 3. (1.66524) 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 -0.0160 -0.0111 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 -0.0019 0.0194 0.0000 0.0000 4. (1.98306) BD ( 1) C 1 - H 7 ( 62.04%) 0.7877* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.8353 -0.0146 0.0770 -0.0013 0.0000 0.0000 0.0030 0.0000 0.0000 0.0164 -0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0227 -0.0021 0.0000 5. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.8022 -0.0192 -0.0533 0.0301 0.0000 0.0000 0.0045 0.0000 0.0000 0.0160 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7984 0.0134 0.0943 0.0331 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 -0.0109 6. (1.66523) 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 -0.0158 -0.0114 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 0.0176 -0.0083 0.0000 0.0000 7. (1.98306) BD ( 1) C 2 - H 8 ( 62.04%) 0.7877* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.3510 -0.0061 0.7619 -0.0133 0.0000 0.0000 0.0127 0.0000 0.0000 -0.0108 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0095 -0.0207 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 -0.3549 -0.0357 -0.7214 -0.0016 0.0000 0.0000 0.0116 0.0000 0.0000 -0.0119 -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 0.3175 -0.0220 0.7386 0.0281 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0096 -0.0109 9. (1.98306) BD ( 1) C 3 - H 9 ( 62.04%) 0.7877* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.4844 0.0085 0.6849 -0.0119 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0055 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0132 -0.0186 0.0000 10. (1.98098) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.4472 -0.0165 -0.6681 -0.0317 0.0000 0.0000 -0.0161 0.0000 0.0000 -0.0041 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.4809 -0.0354 0.6443 -0.0050 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0069 -0.0109 11. (1.66524) 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 0.0178 -0.0080 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 -0.0016 0.0194 0.0000 0.0000 12. (1.98306) BD ( 1) C 4 - H 10 ( 62.04%) 0.7877* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.8353 -0.0146 0.0770 -0.0013 0.0000 0.0000 -0.0030 0.0000 0.0000 -0.0164 0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0227 -0.0021 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 0.8022 0.0192 0.0533 -0.0301 0.0000 0.0000 0.0045 0.0000 0.0000 0.0160 -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 -0.7984 -0.0134 -0.0943 -0.0331 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 -0.0109 14. (1.98306) BD ( 1) C 5 - H 11 ( 62.04%) 0.7877* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.3509 -0.0061 0.7619 -0.0133 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0108 0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0095 -0.0207 0.0000 15. (1.98306) BD ( 1) C 6 - H 12 ( 62.04%) 0.7877* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.4843 0.0084 0.6849 -0.0120 0.0000 0.0000 0.0157 0.0000 0.0000 0.0055 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0132 -0.0186 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 0.0002 0.0000 0.0000 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 0.0001 0.0000 0.0002 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 -0.0001 0.0000 0.0002 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 -0.0002 0.0000 0.0000 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 -0.0001 0.0000 -0.0002 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 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00482) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0300 0.9574 0.0028 0.0884 0.0000 0.0000 -0.0482 0.0000 0.0000 -0.2591 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 0.0001 0.0000 0.0036 -0.0911 -0.0393 0.9870 0.0000 -0.0001 0.1240 0.0000 0.0000 -0.0230 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.61%)d61.20( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1265 0.0000 0.0465 -0.9908 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 0.0001 0.0081 0.9339 0.0000 -0.3424 0.1031 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 0.9770 0.1066 -0.0199 -0.0169 -0.0018 -0.0017 0.0000 0.0000 0.0325 0.0000 0.0001 0.1759 0.0362 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.14( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.11%)p 0.01( 0.29%)d 0.81( 44.60%) 29. (0.00001) RY*( 8) C 1 s( 15.99%)p 0.40( 6.41%)d 4.85( 77.60%) 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( 31.89%)p 0.02( 0.74%)d 2.11( 67.36%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.30( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0126 0.4024 0.0274 0.8732 0.0000 0.0000 -0.2003 0.0000 0.0000 0.1712 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 0.0001 0.0000 -0.0358 0.9003 0.0165 -0.4148 0.0000 0.0000 0.0820 0.0000 0.0000 0.0958 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.62%)d60.83( 98.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1269 0.0000 0.9187 -0.3739 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9338 0.0000 -0.0165 -0.3572 0.0000 0.0001 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 0.1066 -0.0084 -0.0072 -0.0182 -0.0154 0.0000 0.0001 0.1358 0.0000 -0.0001 -0.1164 0.0361 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.14( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 39. (0.00001) RY*( 8) C 2 s( 6.79%)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. (0.00000) RY*(10) C 2 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.30( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0174 -0.5552 0.0246 0.7850 0.0000 0.0000 0.2484 0.0000 0.0000 0.0878 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 -0.0001 0.0000 -0.0322 0.8093 -0.0228 0.5724 0.0000 0.0000 0.0421 0.0000 0.0000 -0.1189 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.62%)d60.89( 98.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1268 0.0000 0.8348 0.5356 0.0001 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9338 0.0000 0.0816 -0.3482 0.0000 -0.0001 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 0.1066 0.0116 0.0099 -0.0163 -0.0139 0.0000 0.0000 -0.1686 0.0000 0.0001 -0.0599 0.0362 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.14( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.11%)p 0.01( 0.29%)d 0.81( 44.60%) 49. (0.00001) RY*( 8) C 3 s( 6.78%)p 1.05( 7.12%)d12.70( 86.10%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 51. (0.00000) RY*(10) C 3 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.86%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0300 -0.9574 -0.0028 -0.0882 0.0000 0.0000 -0.0482 0.0000 0.0000 -0.2591 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 0.0001 0.0000 0.0036 -0.0910 -0.0393 0.9870 0.0000 0.0001 -0.1240 0.0000 0.0000 0.0231 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.60%)d61.35( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1263 0.0000 -0.1354 0.9827 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 -0.0001 0.0081 0.9339 0.0000 0.3178 0.1638 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 0.9770 0.1066 0.0199 0.0169 0.0018 0.0015 0.0000 0.0000 0.0330 0.0000 -0.0001 0.1758 0.0362 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.14( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.11%)p 0.01( 0.29%)d 0.81( 44.60%) 59. (0.00001) RY*( 8) C 4 s( 15.97%)p 0.40( 6.41%)d 4.86( 77.62%) 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( 31.92%)p 0.02( 0.74%)d 2.11( 67.34%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.30( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0126 -0.4022 -0.0274 -0.8733 0.0000 0.0000 -0.2002 0.0000 0.0000 0.1713 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 0.0001 0.0000 -0.0358 0.9003 0.0165 -0.4146 0.0000 0.0000 -0.0819 0.0000 0.0000 -0.0959 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.60%)d61.63( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1261 0.0000 0.8815 -0.4551 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 0.2600 0.2451 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 0.1066 0.0084 0.0070 0.0182 0.0155 0.0000 0.0000 0.1362 0.0000 0.0000 -0.1161 0.0361 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.14( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 69. (0.00001) RY*( 8) C 5 s( 6.73%)p 1.06( 7.12%)d12.79( 86.15%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 71. (0.00000) RY*(10) C 5 s( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.30( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0174 0.5550 -0.0246 -0.7851 0.0000 0.0000 0.2484 0.0000 0.0000 0.0878 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 0.0001 0.0000 0.0322 -0.8094 0.0228 -0.5722 0.0000 0.0000 0.0419 0.0000 0.0000 -0.1189 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.54( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1262 0.0000 0.7833 0.6086 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.3006 0.1934 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 0.1066 -0.0116 -0.0097 0.0164 0.0140 0.0000 0.0000 -0.1687 0.0000 0.0000 -0.0594 0.0362 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.14( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.11%)p 0.01( 0.29%)d 0.81( 44.60%) 79. (0.00001) RY*( 8) C 6 s( 6.78%)p 1.05( 7.12%)d12.70( 86.10%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 81. (0.00000) RY*(10) C 6 s( 41.10%)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 -0.0079 -0.0007 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 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 -0.0033 -0.0072 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 0.0046 -0.0065 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 0.0079 0.0008 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 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 0.0033 0.0072 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 -0.0046 0.0064 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01575) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.4472 -0.0165 -0.6681 -0.0317 0.0000 0.0000 0.0161 0.0000 0.0000 0.0041 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 -0.4809 -0.0354 0.6443 -0.0050 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 0.0109 107. (0.01575) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.3175 0.0220 -0.7386 -0.0281 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0096 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.3550 0.0357 0.7213 0.0016 0.0000 0.0000 0.0116 0.0000 0.0000 -0.0119 -0.0109 108. (0.33250) 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 0.0160 0.0111 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 0.0019 -0.0194 0.0000 0.0000 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.8353 0.0146 -0.0770 0.0013 0.0000 0.0000 -0.0030 0.0000 0.0000 -0.0164 0.0105 ( 62.04%) -0.7877* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0227 0.0021 0.0000 110. (0.01575) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.8022 -0.0192 -0.0533 0.0301 0.0000 0.0000 0.0045 0.0000 0.0000 0.0160 -0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7984 0.0134 0.0943 0.0331 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 -0.0109 111. (0.33250) 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 -0.0158 -0.0114 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 0.0176 -0.0083 0.0000 0.0000 112. (0.01225) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.3510 0.0061 -0.7619 0.0133 0.0000 0.0000 -0.0127 0.0000 0.0000 0.0108 0.0105 ( 62.04%) -0.7877* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0095 0.0207 0.0000 113. (0.01575) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.3549 0.0357 0.7214 0.0016 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0119 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 -0.3175 0.0220 -0.7386 -0.0281 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0096 0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.4844 -0.0085 -0.6849 0.0119 0.0000 0.0000 0.0157 0.0000 0.0000 0.0055 0.0105 ( 62.04%) -0.7877* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0132 0.0186 0.0000 115. (0.01575) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.4472 0.0165 0.6681 0.0317 0.0000 0.0000 0.0161 0.0000 0.0000 0.0041 0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 0.4809 0.0354 -0.6443 0.0050 0.0000 0.0000 0.0151 0.0000 0.0000 0.0069 0.0109 116. (0.33250) 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 -0.0178 0.0080 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 0.0016 -0.0194 0.0000 0.0000 117. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.8353 0.0146 -0.0770 0.0013 0.0000 0.0000 0.0030 0.0000 0.0000 0.0164 -0.0105 ( 62.04%) -0.7877* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0227 0.0021 0.0000 118. (0.01575) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.8022 0.0192 0.0533 -0.0301 0.0000 0.0000 0.0045 0.0000 0.0000 0.0160 -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 -0.7984 -0.0134 -0.0943 -0.0331 0.0000 0.0000 0.0015 0.0000 0.0000 0.0165 -0.0109 119. (0.01225) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.3509 0.0061 -0.7619 0.0133 0.0000 0.0000 0.0126 0.0000 0.0000 -0.0108 -0.0105 ( 62.04%) -0.7877* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0095 0.0207 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.4843 -0.0084 -0.6849 0.0120 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0055 -0.0105 ( 62.04%) -0.7877* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0132 0.0186 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 90.0 125.3 90.0 121.6 3.7 90.0 308.9 3.7 2. BD ( 1) C 1 - C 6 90.0 245.3 90.0 248.9 3.7 90.0 61.6 3.7 3. BD ( 2) C 1 - C 6 90.0 245.3 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 185.3 90.0 181.6 3.7 90.0 8.9 3.7 6. BD ( 2) C 2 - C 3 90.0 185.3 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 245.3 90.0 241.6 3.7 90.0 68.9 3.7 10. BD ( 1) C 4 - C 5 90.0 305.3 90.0 301.6 3.7 90.0 128.9 3.7 11. BD ( 2) C 4 - C 5 90.0 305.3 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 5.3 90.0 1.6 3.7 90.0 188.9 3.7 108. BD*( 2) C 1 - C 6 90.0 245.3 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 185.3 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 305.3 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 0.032 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 0.032 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 2.49 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.032 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.49 1.27 0.050 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.56 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.72 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.72 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.50 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 0.032 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 0.032 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 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.032 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.032 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.72 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.50 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 0.032 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.66 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.66 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.70 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98097 -0.68188 107(g),110(g),114(v),120(v) 73(v),43(v),109(g),112(g) 42(v),72(v) 2. BD ( 1) C 1 - C 6 1.98098 -0.68196 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 1.66524 -0.23793 111(v),116(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98306 -0.51226 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68196 106(g),113(g),109(v),117(v) 53(v),23(v),112(g),114(g) 22(v),52(v) 6. BD ( 2) C 2 - C 3 1.66523 -0.23792 108(v),116(v),25(v),55(v) 7. BD ( 1) C 2 - H 8 1.98306 -0.51225 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98097 -0.68188 115(g),110(g),112(v),119(v) 33(v),63(v),114(g),117(g) 32(v),62(v) 9. BD ( 1) C 3 - H 9 1.98306 -0.51226 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68196 113(g),118(g),114(v),120(v) 43(v),73(v),117(g),119(g) 72(v),42(v) 11. BD ( 2) C 4 - C 5 1.66524 -0.23793 111(v),108(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98306 -0.51226 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98097 -0.68188 115(g),107(g),117(v),109(v) 23(v),53(v),119(g),120(g) 52(v),22(v) 14. BD ( 1) C 5 - H 11 1.98306 -0.51225 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98306 -0.51226 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04067 73(v),33(v),118(v),110(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04067 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04067 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04067 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04067 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04067 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00482 1.27842 23. RY*( 2) C 1 0.00273 0.71500 24. RY*( 3) C 1 0.00061 1.93042 25. RY*( 4) C 1 0.00040 0.76548 26. RY*( 5) C 1 0.00023 1.11027 27. RY*( 6) C 1 0.00010 2.42531 28. RY*( 7) C 1 0.00005 3.50300 29. RY*( 8) C 1 0.00001 2.58467 30. RY*( 9) C 1 0.00000 1.79029 31. RY*( 10) C 1 0.00001 2.83905 32. RY*( 1) C 2 0.00482 1.27843 33. RY*( 2) C 2 0.00273 0.71500 34. RY*( 3) C 2 0.00061 1.93029 35. RY*( 4) C 2 0.00040 0.76558 36. RY*( 5) C 2 0.00023 1.11023 37. RY*( 6) C 2 0.00010 2.42531 38. RY*( 7) C 2 0.00005 3.50308 39. RY*( 8) C 2 0.00001 2.43680 40. RY*( 9) C 2 0.00000 1.79033 41. RY*( 10) C 2 0.00000 2.98685 42. RY*( 1) C 3 0.00482 1.27845 43. RY*( 2) C 3 0.00273 0.71500 44. RY*( 3) C 3 0.00061 1.93031 45. RY*( 4) C 3 0.00040 0.76557 46. RY*( 5) C 3 0.00023 1.11020 47. RY*( 6) C 3 0.00010 2.42531 48. RY*( 7) C 3 0.00005 3.50305 49. RY*( 8) C 3 0.00001 2.43672 50. RY*( 9) C 3 0.00000 1.79031 51. RY*( 10) C 3 0.00000 2.98700 52. RY*( 1) C 4 0.00482 1.27842 53. RY*( 2) C 4 0.00273 0.71500 54. RY*( 3) C 4 0.00061 1.93047 55. RY*( 4) C 4 0.00040 0.76542 56. RY*( 5) C 4 0.00023 1.11026 57. RY*( 6) C 4 0.00010 2.42531 58. RY*( 7) C 4 0.00005 3.50300 59. RY*( 8) C 4 0.00001 2.58426 60. RY*( 9) C 4 0.00000 1.79029 61. RY*( 10) C 4 0.00001 2.83946 62. RY*( 1) C 5 0.00482 1.27843 63. RY*( 2) C 5 0.00273 0.71500 64. RY*( 3) C 5 0.00061 1.93057 65. RY*( 4) C 5 0.00040 0.76530 66. RY*( 5) C 5 0.00023 1.11023 67. RY*( 6) C 5 0.00010 2.42531 68. RY*( 7) C 5 0.00005 3.50308 69. RY*( 8) C 5 0.00001 2.43597 70. RY*( 9) C 5 0.00000 1.79033 71. RY*( 10) C 5 0.00000 2.98769 72. RY*( 1) C 6 0.00482 1.27845 73. RY*( 2) C 6 0.00273 0.71500 74. RY*( 3) C 6 0.00061 1.93054 75. RY*( 4) C 6 0.00040 0.76535 76. RY*( 5) C 6 0.00023 1.11021 77. RY*( 6) C 6 0.00010 2.42531 78. RY*( 7) C 6 0.00005 3.50305 79. RY*( 8) C 6 0.00001 2.43672 80. RY*( 9) C 6 0.00000 1.79031 81. RY*( 10) C 6 0.00000 2.98700 82. RY*( 1) H 7 0.00083 0.57382 83. RY*( 2) H 7 0.00012 2.23636 84. RY*( 3) H 7 0.00006 2.54043 85. RY*( 4) H 7 0.00001 3.02159 86. RY*( 1) H 8 0.00083 0.57383 87. RY*( 2) H 8 0.00012 2.23636 88. RY*( 3) H 8 0.00006 2.54042 89. RY*( 4) H 8 0.00001 3.02158 90. RY*( 1) H 9 0.00083 0.57383 91. RY*( 2) H 9 0.00012 2.23636 92. RY*( 3) H 9 0.00006 2.54042 93. RY*( 4) H 9 0.00001 3.02159 94. RY*( 1) H 10 0.00083 0.57382 95. RY*( 2) H 10 0.00012 2.23636 96. RY*( 3) H 10 0.00006 2.54042 97. RY*( 4) H 10 0.00001 3.02159 98. RY*( 1) H 11 0.00083 0.57383 99. RY*( 2) H 11 0.00012 2.23636 100. RY*( 3) H 11 0.00006 2.54042 101. RY*( 4) H 11 0.00001 3.02158 102. RY*( 1) H 12 0.00083 0.57383 103. RY*( 2) H 12 0.00012 2.23636 104. RY*( 3) H 12 0.00006 2.54042 105. RY*( 4) H 12 0.00001 3.02159 106. BD*( 1) C 1 - C 2 0.01575 0.58797 107. BD*( 1) C 1 - C 6 0.01575 0.58810 108. BD*( 2) C 1 - C 6 0.33250 0.04289 116(v),111(v),75(g),25(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48607 110. BD*( 1) C 2 - C 3 0.01575 0.58811 111. BD*( 2) C 2 - C 3 0.33250 0.04289 116(v),108(v),45(g),35(g) 112. BD*( 1) C 2 - H 8 0.01225 0.48606 113. BD*( 1) C 3 - C 4 0.01575 0.58796 114. BD*( 1) C 3 - H 9 0.01225 0.48606 115. BD*( 1) C 4 - C 5 0.01575 0.58811 116. BD*( 2) C 4 - C 5 0.33250 0.04289 108(v),111(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48607 118. BD*( 1) C 5 - C 6 0.01575 0.58797 119. BD*( 1) C 5 - H 11 0.01225 0.48606 120. BD*( 1) C 6 - H 12 0.01225 0.48606 ------------------------------- Total Lewis 40.77453 ( 97.0822%) Valence non-Lewis 1.16554 ( 2.7751%) 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.1502 -13.8161 -0.0006 0.0008 0.0008 1.7484 Low frequencies --- 414.1959 414.6468 620.9365 Diagonal vibrational polarizability: 0.2797029 0.2794832 4.1380490 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 414.1959 414.6468 620.9365 Red. masses -- 2.9449 2.9472 6.0744 Frc consts -- 0.2977 0.2985 1.3799 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 -0.07 0.00 0.00 0.23 0.36 0.01 0.00 2 6 0.00 0.00 0.24 0.00 0.00 -0.05 0.02 -0.25 0.00 3 6 0.00 0.00 -0.16 0.00 0.00 -0.18 -0.04 -0.20 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.23 -0.36 -0.01 0.00 5 6 0.00 0.00 0.24 0.00 0.00 -0.05 -0.02 0.25 0.00 6 6 0.00 0.00 -0.16 0.00 0.00 -0.18 0.04 0.20 0.00 7 1 0.00 0.00 -0.16 0.00 0.00 0.50 0.35 0.06 0.00 8 1 0.00 0.00 0.51 0.00 0.00 -0.11 -0.25 -0.12 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 -0.39 0.25 0.01 0.00 10 1 0.00 0.00 -0.16 0.00 0.00 0.50 -0.35 -0.06 0.00 11 1 0.00 0.00 0.51 0.00 0.00 -0.11 0.25 0.12 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 -0.39 -0.25 -0.01 0.00 4 5 6 A A A Frequencies -- 621.0649 694.8257 718.3477 Red. masses -- 6.0753 1.0848 3.8791 Frc consts -- 1.3807 0.3086 1.1794 IR Inten -- 0.0000 74.2357 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.20 0.22 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.24 -0.24 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.03 -0.16 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.20 -0.22 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.24 0.24 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.07 -0.22 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.00 0.32 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.12 -0.32 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.07 0.22 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.00 -0.32 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.12 0.32 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 865.0313 865.6887 974.3737 Red. masses -- 1.2476 1.2476 1.3587 Frc consts -- 0.5500 0.5509 0.7600 IR Inten -- 0.0000 0.0000 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.03 2 6 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.10 3 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.07 4 6 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 0.03 5 6 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.10 6 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.07 7 1 0.00 0.00 -0.17 0.00 0.00 0.55 0.00 0.00 -0.16 8 1 0.00 0.00 -0.56 0.00 0.00 0.13 0.00 0.00 0.55 9 1 0.00 0.00 -0.39 0.00 0.00 -0.42 0.00 0.00 -0.39 10 1 0.00 0.00 0.17 0.00 0.00 -0.55 0.00 0.00 -0.16 11 1 0.00 0.00 0.56 0.00 0.00 -0.13 0.00 0.00 0.55 12 1 0.00 0.00 0.39 0.00 0.00 0.42 0.00 0.00 -0.39 10 11 12 A A A Frequencies -- 974.9593 1013.3211 1017.7450 Red. masses -- 1.3582 1.2228 6.5564 Frc consts -- 0.7607 0.7398 4.0012 IR Inten -- 0.0001 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 0.29 0.03 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.06 -0.12 -0.26 0.00 3 6 0.00 0.00 0.07 0.00 0.00 -0.06 -0.17 0.24 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.29 0.03 0.00 5 6 0.00 0.00 0.02 0.00 0.00 -0.06 -0.12 -0.26 0.00 6 6 0.00 0.00 0.07 0.00 0.00 0.06 -0.17 0.24 0.00 7 1 0.00 0.00 0.55 0.00 0.00 0.41 0.29 0.03 0.00 8 1 0.00 0.00 -0.14 0.00 0.00 -0.40 -0.12 -0.26 0.00 9 1 0.00 0.00 -0.41 0.00 0.00 0.40 -0.16 0.24 0.00 10 1 0.00 0.00 0.55 0.00 0.00 -0.41 0.29 0.03 0.00 11 1 0.00 0.00 -0.14 0.00 0.00 0.40 -0.12 -0.26 0.00 12 1 0.00 0.00 -0.41 0.00 0.00 -0.40 -0.16 0.24 0.00 13 14 15 A A A Frequencies -- 1019.6488 1066.2321 1066.6327 Red. masses -- 6.0148 1.6858 1.6877 Frc consts -- 3.6844 1.1292 1.1313 IR Inten -- 0.0000 3.3996 3.3926 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.03 0.00 0.11 0.03 0.00 0.03 -0.08 0.00 2 6 0.12 0.25 0.00 -0.05 0.07 0.00 0.07 0.09 0.00 3 6 -0.16 0.23 0.00 -0.01 -0.10 0.00 -0.10 0.04 0.00 4 6 -0.27 -0.03 0.00 0.11 0.03 0.00 0.03 -0.08 0.00 5 6 -0.12 -0.25 0.00 -0.05 0.07 0.00 0.07 0.09 0.00 6 6 0.16 -0.22 0.00 -0.01 -0.10 0.00 -0.10 0.04 0.00 7 1 0.30 0.03 0.00 0.11 0.11 0.00 0.07 -0.53 0.00 8 1 0.13 0.27 0.00 -0.45 0.25 0.00 0.21 0.03 0.00 9 1 -0.17 0.25 0.00 -0.29 -0.31 0.00 -0.35 -0.13 0.00 10 1 -0.30 -0.03 0.00 0.11 0.11 0.00 0.07 -0.53 0.00 11 1 -0.13 -0.27 0.00 -0.45 0.25 0.00 0.22 0.03 0.00 12 1 0.17 -0.25 0.00 -0.29 -0.31 0.00 -0.35 -0.13 0.00 16 17 18 A A A Frequencies -- 1179.7345 1202.4064 1202.7182 Red. masses -- 1.0808 1.1343 1.1347 Frc consts -- 0.8863 0.9663 0.9671 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 0.00 0.00 -0.01 0.06 0.00 2 6 0.03 -0.01 0.00 -0.05 0.02 0.00 0.03 -0.01 0.00 3 6 -0.03 -0.02 0.00 0.04 0.03 0.00 0.03 0.02 0.00 4 6 0.00 0.03 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 5 6 0.03 -0.01 0.00 0.05 -0.02 0.00 -0.03 0.01 0.00 6 6 -0.03 -0.02 0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 7 1 -0.04 0.41 0.00 0.00 -0.03 0.00 -0.05 0.57 0.00 8 1 0.37 -0.17 0.00 -0.47 0.22 0.00 0.24 -0.11 0.00 9 1 -0.33 -0.23 0.00 0.39 0.28 0.00 0.26 0.18 0.00 10 1 -0.04 0.41 0.00 0.00 0.03 0.00 0.05 -0.57 0.00 11 1 0.37 -0.17 0.00 0.47 -0.22 0.00 -0.24 0.11 0.00 12 1 -0.33 -0.23 0.00 -0.39 -0.28 0.00 -0.26 -0.18 0.00 19 20 21 A A A Frequencies -- 1355.6952 1380.6097 1524.2208 Red. masses -- 6.6518 1.2476 2.0357 Frc consts -- 7.2030 1.4011 2.7866 IR Inten -- 0.0000 0.0000 6.5996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.29 0.00 0.01 -0.06 0.00 -0.09 -0.04 0.00 2 6 0.27 -0.12 0.00 0.05 -0.03 0.00 0.12 -0.08 0.00 3 6 -0.24 -0.17 0.00 0.05 0.03 0.00 0.05 0.12 0.00 4 6 -0.03 0.29 0.00 -0.01 0.06 0.00 -0.09 -0.04 0.00 5 6 0.27 -0.12 0.00 -0.05 0.03 0.00 0.12 -0.08 0.00 6 6 -0.24 -0.17 0.00 -0.05 -0.03 0.00 0.05 0.12 0.00 7 1 0.03 -0.28 0.00 -0.04 0.40 0.00 -0.12 0.11 0.00 8 1 -0.26 0.12 0.00 -0.37 0.17 0.00 -0.48 0.18 0.00 9 1 0.23 0.17 0.00 -0.33 -0.23 0.00 -0.37 -0.16 0.00 10 1 0.03 -0.28 0.00 0.04 -0.40 0.00 -0.12 0.11 0.00 11 1 -0.26 0.12 0.00 0.37 -0.17 0.00 -0.48 0.18 0.00 12 1 0.23 0.16 0.00 0.33 0.23 0.00 -0.37 -0.16 0.00 22 23 24 A A A Frequencies -- 1524.7031 1652.6585 1652.8550 Red. masses -- 2.0330 5.3843 5.3908 Frc consts -- 2.7846 8.6645 8.6771 IR Inten -- 6.6073 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.14 0.00 0.07 0.27 0.00 0.14 -0.19 0.00 2 6 -0.08 -0.06 0.00 -0.10 -0.12 0.00 -0.29 0.16 0.00 3 6 0.12 0.00 0.00 0.22 0.22 0.00 0.18 -0.04 0.00 4 6 -0.03 0.14 0.00 -0.07 -0.27 0.00 -0.14 0.19 0.00 5 6 -0.08 -0.06 0.00 0.10 0.12 0.00 0.29 -0.16 0.00 6 6 0.12 0.00 0.00 -0.22 -0.22 0.00 -0.18 0.04 0.00 7 1 0.02 -0.52 0.00 0.13 -0.32 0.00 0.11 0.26 0.00 8 1 0.09 -0.17 0.00 -0.02 -0.17 0.00 0.38 -0.15 0.00 9 1 -0.25 -0.28 0.00 -0.35 -0.17 0.00 -0.04 -0.22 0.00 10 1 0.02 -0.52 0.00 -0.13 0.32 0.00 -0.11 -0.26 0.00 11 1 0.09 -0.17 0.00 0.02 0.17 0.00 -0.38 0.15 0.00 12 1 -0.25 -0.28 0.00 0.35 0.17 0.00 0.04 0.22 0.00 25 26 27 A A A Frequencies -- 3172.2001 3181.5573 3181.9953 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4232 6.4862 6.4879 IR Inten -- 0.0068 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 2 6 0.01 0.03 0.00 -0.01 -0.03 0.00 0.02 0.04 0.00 3 6 0.02 -0.03 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 5 6 0.01 0.03 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 6 6 0.02 -0.03 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 7 1 0.40 0.04 0.00 0.24 0.02 0.00 0.52 0.05 0.00 8 1 -0.17 -0.37 0.00 0.13 0.29 0.00 -0.20 -0.43 0.00 9 1 -0.24 0.34 0.00 0.33 -0.47 0.00 0.03 -0.03 0.00 10 1 0.40 0.04 0.00 -0.24 -0.02 0.00 -0.52 -0.05 0.00 11 1 -0.17 -0.37 0.00 -0.13 -0.29 0.00 0.20 0.43 0.00 12 1 -0.24 0.34 0.00 -0.33 0.47 0.00 -0.03 0.03 0.00 28 29 30 A A A Frequencies -- 3197.2712 3197.6531 3208.0542 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5969 6.5985 6.6684 IR Inten -- 46.6346 46.6382 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 2 6 0.01 0.02 0.00 0.02 0.04 0.00 -0.02 -0.03 0.00 3 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 4 6 -0.03 -0.01 0.00 0.04 0.00 0.00 0.04 0.00 0.00 5 6 0.01 0.02 0.00 0.02 0.04 0.00 0.02 0.03 0.00 6 6 -0.03 0.04 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 7 1 0.29 0.03 0.00 -0.50 -0.04 0.00 0.41 0.04 0.00 8 1 -0.13 -0.27 0.00 -0.21 -0.45 0.00 0.17 0.37 0.00 9 1 0.33 -0.47 0.00 0.00 0.00 0.00 -0.23 0.33 0.00 10 1 0.29 0.03 0.00 -0.50 -0.04 0.00 -0.41 -0.04 0.00 11 1 -0.13 -0.26 0.00 -0.21 -0.45 0.00 -0.17 -0.37 0.00 12 1 0.33 -0.47 0.00 0.00 0.00 0.00 0.23 -0.33 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 -- 317.18683 317.18948 634.37631 X 0.99671 -0.08104 0.00000 Y 0.08104 0.99671 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27307 0.27307 0.13653 Rotational constants (GHZ): 5.68984 5.68979 2.84491 Zero-point vibrational energy 264147.3 (Joules/Mol) 63.13272 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.93 596.58 893.39 893.57 999.70 (Kelvin) 1033.54 1244.59 1245.53 1401.90 1402.75 1457.94 1464.31 1467.05 1534.07 1534.64 1697.37 1729.99 1730.44 1950.54 1986.39 2193.01 2193.70 2377.80 2378.09 4564.08 4577.55 4578.18 4600.15 4600.70 4615.67 Zero-point correction= 0.100608 (Hartree/Particle) Thermal correction to Energy= 0.104997 Thermal correction to Enthalpy= 0.105941 Thermal correction to Gibbs Free Energy= 0.073146 Sum of electronic and zero-point Energies= -232.157590 Sum of electronic and thermal Energies= -232.153201 Sum of electronic and thermal Enthalpies= -232.152257 Sum of electronic and thermal Free Energies= -232.185052 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.887 17.141 69.022 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.660 Vibrational 64.109 11.179 4.384 Vibration 1 0.778 1.439 0.912 Vibration 2 0.778 1.438 0.910 Q Log10(Q) Ln(Q) Total Bot 0.226498D-33 -33.644935 -77.470327 Total V=0 0.428171D+13 12.631617 29.085373 Vib (Bot) 0.924142D-46 -46.034261 -105.997804 Vib (Bot) 1 0.425801D+00 -0.370793 -0.853782 Vib (Bot) 2 0.425194D+00 -0.371413 -0.855211 Vib (V=0) 0.174699D+01 0.242291 0.557896 Vib (V=0) 1 0.115674D+01 0.063236 0.145605 Vib (V=0) 2 0.115635D+01 0.063088 0.145265 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904351D+05 4.956337 11.412387 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052559 0.000054167 0.000001713 2 6 -0.000059945 0.000037373 -0.000008256 3 6 0.000031304 0.000047127 0.000007721 4 6 0.000061655 0.000036871 -0.000002358 5 6 -0.000021167 -0.000074202 -0.000004107 6 6 0.000041614 -0.000101348 0.000003843 7 1 0.000014327 -0.000006221 0.000000144 8 1 0.000016189 -0.000013859 0.000000992 9 1 -0.000011429 -0.000006190 -0.000000425 10 1 -0.000015647 -0.000004355 0.000000319 11 1 -0.000007275 0.000018203 0.000000771 12 1 0.000002934 0.000012434 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101348 RMS 0.000032852 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 --- 0.01481 0.01484 0.02887 0.03258 0.05070 Eigenvalues --- 0.05074 0.05403 0.06385 0.06393 0.07747 Eigenvalues --- 0.07757 0.10393 0.10395 0.17870 0.19003 Eigenvalues --- 0.19053 0.19071 0.19739 0.28171 0.39380 Eigenvalues --- 0.39389 0.67994 0.68008 0.82001 0.94999 Eigenvalues --- 1.03710 1.11231 1.11252 1.29017 1.29072 Angle between quadratic step and forces= 50.13 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000003 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.62492 -0.00005 0.00000 -0.00004 -0.00004 -2.62496 Y1 0.26841 0.00005 0.00000 0.00005 0.00004 0.26845 Z1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X2 -1.07992 -0.00006 0.00000 -0.00009 -0.00010 -1.08002 Y2 2.40748 0.00004 0.00000 0.00009 0.00008 2.40756 Z2 0.00006 -0.00001 0.00000 -0.00006 -0.00006 0.00000 X3 1.54490 0.00003 0.00000 0.00004 0.00003 1.54493 Y3 2.13904 0.00005 0.00000 0.00009 0.00009 2.13913 Z3 -0.00005 0.00001 0.00000 0.00005 0.00005 0.00000 X4 2.62491 0.00006 0.00000 0.00005 0.00005 2.62496 Y4 -0.26851 0.00004 0.00000 0.00006 0.00007 -0.26845 Z4 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 X5 1.08001 -0.00002 0.00000 0.00000 0.00000 1.08002 Y5 -2.40744 -0.00007 0.00000 -0.00013 -0.00013 -2.40756 Z5 0.00004 0.00000 0.00000 -0.00004 -0.00005 -0.00001 X6 -1.54499 0.00004 0.00000 0.00005 0.00006 -1.54493 Y6 -2.13897 -0.00010 0.00000 -0.00015 -0.00016 -2.13913 Z6 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 X7 -4.66720 0.00001 0.00000 0.00000 0.00000 -4.66721 Y7 0.47738 -0.00001 0.00000 -0.00006 -0.00007 0.47730 Z7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 X8 -1.92031 0.00002 0.00000 0.00012 0.00010 -1.92021 Y8 4.28054 -0.00001 0.00000 0.00012 0.00011 4.28065 Z8 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 X9 2.74705 -0.00001 0.00000 -0.00003 -0.00004 2.74701 Y9 3.80320 -0.00001 0.00000 0.00009 0.00010 3.80330 Z9 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 X10 4.66722 -0.00002 0.00000 -0.00001 -0.00001 4.66721 Y10 -0.47721 0.00000 0.00000 -0.00011 -0.00009 -0.47730 Z10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X11 1.92017 -0.00001 0.00000 0.00002 0.00004 1.92021 Y11 -4.28060 0.00002 0.00000 -0.00005 -0.00005 -4.28065 Z11 0.00003 0.00000 0.00000 -0.00004 -0.00005 -0.00001 X12 -2.74692 0.00000 0.00000 -0.00010 -0.00009 -2.74701 Y12 -3.80329 0.00001 0.00000 0.00000 -0.00001 -3.80330 Z12 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00001 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-2.645980D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-108|Freq|RB3LYP|6-31G(d,p)|C6H6|SLY116|03-M ay-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||B enzene Freq||0,1|C,-1.389048,0.142035,-0.000003|C,-0.571468,1.273984,0 .000033|C,0.817526,1.13193,-0.000026|C,1.389042,-0.142092,0.000006|C,0 .571519,-1.273961,0.00002|C,-0.817572,-1.131896,-0.000024|H,-2.469777, 0.252616,-0.000008|H,-1.016185,2.265164,0.000029|H,1.453678,2.012565,- 0.000035|H,2.469786,-0.25253,-0.000003|H,1.01611,-2.265198,0.000018|H, -1.453608,-2.012615,-0.00004||Version=EM64W-G09RevD.01|State=1-A|HF=-2 32.2581982|RMSD=4.356e-009|RMSF=3.285e-005|ZeroPoint=0.1006084|Thermal =0.104997|Dipole=0.,0.0000002,-0.0000092|DipoleDeriv=0.1280554,-0.0199 025,0.0000013,-0.019939,-0.065157,0.000003,-0.0000047,0.000008,-0.1086 138,-0.0341427,-0.0735805,-0.0000044,-0.0735933,0.0970364,0.0000063,0. 000009,-0.0000283,-0.1086063,0.0005984,0.0935069,-0.0000072,0.0935521, 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