Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5916. 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 17-May-2018 ****************************************** %chk=H:\3rd year Labs\aromaticity project\emw15_benzene_freq.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 frequency ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.75405 2.22137 0. C 4.14921 2.22137 0. C 4.84674 3.42912 0. C 4.14909 4.63763 -0.0012 C 2.75426 4.63755 -0.00168 C 2.05666 3.42934 -0.00068 H 2.20429 1.26905 0.00045 H 4.69871 1.26885 0.00132 H 5.94642 3.4292 0.00063 H 4.69929 5.58977 -0.00126 H 2.20414 5.58983 -0.00263 H 0.95706 3.42953 -0.00086 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 2.754046 2.221368 0.000000 2 6 0 4.149206 2.221368 0.000000 3 6 0 4.846744 3.429119 0.000000 4 6 0 4.149090 4.637628 -0.001199 5 6 0 2.754265 4.637550 -0.001678 6 6 0 2.056664 3.429344 -0.000682 7 1 0 2.204287 1.269051 0.000450 8 1 0 4.698713 1.268855 0.001315 9 1 0 5.946424 3.429199 0.000634 10 1 0 4.699290 5.589771 -0.001258 11 1 0 2.204143 5.589831 -0.002631 12 1 0 0.957060 3.429527 -0.000862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 11 12 11 H 0.000000 12 H 2.494420 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176717 -1.383752 0.000005 2 6 0 1.110106 -0.844719 -0.000364 3 6 0 1.286853 0.538749 0.000194 4 6 0 0.176454 1.383870 -0.000075 5 6 0 -1.110031 0.844894 -0.000185 6 6 0 -1.286660 -0.539018 0.000252 7 1 0 -0.315850 -2.474525 0.000015 8 1 0 1.984957 -1.510960 0.000218 9 1 0 2.301110 0.963694 0.000537 10 1 0 0.316060 2.474652 0.000306 11 1 0 -1.985358 1.510684 -0.000405 12 1 0 -2.300948 -0.963691 0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865650 5.6862639 2.8432074 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 203.0307482098 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= 5.18D-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) = -232.257521848 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0105 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 0.10785269D+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= 8.71D+01 4.73D+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 9.29D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.05D-01 8.90D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.21D-04 1.95D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.72D-08 4.83D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.13D-11 8.99D-07. 4 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 6.86D-15 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 208 with 39 vectors. Isotropic polarizability for W= 0.000000 55.55 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 -- -10.18956 -10.18929 -10.18929 -10.18874 -10.18873 Alpha occ. eigenvalues -- -10.18846 -0.84759 -0.73971 -0.73968 -0.59596 Alpha occ. eigenvalues -- -0.59592 -0.51587 -0.45422 -0.43943 -0.41518 Alpha occ. eigenvalues -- -0.41516 -0.36088 -0.33865 -0.33858 -0.24752 Alpha occ. eigenvalues -- -0.24749 Alpha virt. eigenvalues -- 0.00263 0.00268 0.08635 0.14124 0.14126 Alpha virt. eigenvalues -- 0.16237 0.17955 0.17957 0.18678 0.29985 Alpha virt. eigenvalues -- 0.29991 0.31903 0.31911 0.46638 0.52634 Alpha virt. eigenvalues -- 0.54779 0.55107 0.56220 0.59295 0.60075 Alpha virt. eigenvalues -- 0.60076 0.60078 0.60087 0.62381 0.62384 Alpha virt. eigenvalues -- 0.66651 0.66653 0.74179 0.81174 0.81176 Alpha virt. eigenvalues -- 0.82131 0.83689 0.83693 0.91678 0.93739 Alpha virt. eigenvalues -- 0.93747 0.95809 1.08052 1.08056 1.12983 Alpha virt. eigenvalues -- 1.12991 1.20096 1.26111 1.30052 1.40786 Alpha virt. eigenvalues -- 1.40786 1.42578 1.42586 1.42911 1.42917 Alpha virt. eigenvalues -- 1.74099 1.76077 1.80541 1.87578 1.90670 Alpha virt. eigenvalues -- 1.90674 1.97189 1.97195 1.97920 1.97926 Alpha virt. eigenvalues -- 2.02762 2.07654 2.07664 2.29598 2.29613 Alpha virt. eigenvalues -- 2.34416 2.34426 2.35487 2.39938 2.40317 Alpha virt. eigenvalues -- 2.40330 2.44634 2.44640 2.48721 2.48733 Alpha virt. eigenvalues -- 2.50794 2.58529 2.58532 2.60303 2.65982 Alpha virt. eigenvalues -- 2.75511 2.80092 2.80098 3.03107 3.03117 Alpha virt. eigenvalues -- 3.18483 3.20473 3.21851 3.21860 3.37152 Alpha virt. eigenvalues -- 3.48283 3.48286 3.93324 4.13214 4.16285 Alpha virt. eigenvalues -- 4.16291 4.43750 4.43753 4.82376 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18956 -10.18929 -10.18929 -10.18874 -10.18873 1 1 C 1S 0.37674 0.58216 -0.08724 0.55049 -0.08436 2 2S 0.01832 0.02880 -0.00432 0.02764 -0.00424 3 2PX -0.00002 0.00005 0.00029 -0.00001 -0.00024 4 2PY -0.00013 0.00000 -0.00004 0.00019 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00229 -0.00579 0.00089 -0.01038 0.00164 7 3PX 0.00004 -0.00028 -0.00143 -0.00004 0.00153 8 3PY 0.00033 -0.00042 0.00027 -0.00216 0.00016 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00374 -0.00563 0.00085 -0.00483 0.00071 11 4YY -0.00364 -0.00553 0.00082 -0.00491 0.00078 12 4ZZ -0.00378 -0.00565 0.00085 -0.00522 0.00080 13 4XY 0.00002 0.00002 0.00004 -0.00003 -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 0.38675 0.23337 -0.52510 -0.18016 0.54294 17 2S 0.01880 0.01153 -0.02598 -0.00903 0.02728 18 2PX 0.00010 0.00017 0.00007 0.00018 -0.00010 19 2PY -0.00009 0.00022 0.00009 0.00014 0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00228 -0.00222 0.00513 0.00302 -0.01077 22 3PX -0.00025 -0.00074 -0.00063 -0.00123 0.00161 23 3PY 0.00028 -0.00118 -0.00024 -0.00082 -0.00188 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00377 -0.00226 0.00501 0.00150 -0.00485 26 4YY -0.00380 -0.00221 0.00506 0.00170 -0.00475 27 4ZZ -0.00388 -0.00227 0.00510 0.00171 -0.00514 28 4XY -0.00006 -0.00003 0.00004 -0.00005 0.00004 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 0.42168 -0.32993 -0.46295 -0.38376 -0.43278 32 2S 0.02054 -0.01634 -0.02293 -0.01932 -0.02176 33 2PX 0.00013 -0.00008 0.00009 0.00019 0.00009 34 2PY 0.00004 0.00022 -0.00017 -0.00011 0.00020 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00270 0.00328 0.00483 0.00836 0.00879 37 3PX -0.00032 0.00024 -0.00077 -0.00238 -0.00148 38 3PY -0.00005 -0.00120 0.00069 0.00023 -0.00164 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00408 0.00316 0.00438 0.00333 0.00389 41 4YY -0.00416 0.00316 0.00446 0.00342 0.00373 42 4ZZ -0.00421 0.00319 0.00449 0.00362 0.00409 43 4XY 0.00005 -0.00005 -0.00001 0.00010 -0.00003 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 0.43964 -0.55385 0.08859 0.57686 -0.08668 47 2S 0.02143 -0.02745 0.00439 0.02904 -0.00436 48 2PX 0.00002 0.00005 0.00030 0.00001 0.00023 49 2PY 0.00013 0.00002 -0.00004 -0.00021 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00288 0.00585 -0.00098 -0.01242 0.00184 52 3PX -0.00003 -0.00030 -0.00150 0.00018 -0.00148 53 3PY -0.00030 -0.00053 0.00030 0.00307 -0.00026 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00435 0.00533 -0.00086 -0.00502 0.00072 56 4YY -0.00423 0.00525 -0.00083 -0.00511 0.00080 57 4ZZ -0.00439 0.00536 -0.00086 -0.00544 0.00082 58 4XY 0.00002 -0.00002 -0.00004 -0.00003 -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 0.41672 -0.17696 0.53995 -0.23983 0.52710 62 2S 0.02029 -0.00877 0.02674 -0.01208 0.02650 63 2PX -0.00011 0.00016 0.00008 -0.00020 0.00010 64 2PY 0.00007 0.00023 0.00007 -0.00012 -0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00263 0.00171 -0.00549 0.00540 -0.01079 67 3PX 0.00031 -0.00077 -0.00068 0.00196 -0.00165 68 3PY -0.00013 -0.00120 -0.00014 0.00022 0.00196 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00406 0.00173 -0.00514 0.00201 -0.00469 71 4YY -0.00409 0.00167 -0.00519 0.00221 -0.00459 72 4ZZ -0.00417 0.00171 -0.00523 0.00226 -0.00498 73 4XY -0.00006 0.00003 -0.00004 -0.00005 0.00004 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 0.38542 0.38078 0.43386 -0.33614 -0.45989 77 2S 0.01874 0.01883 0.02147 -0.01686 -0.02311 78 2PX -0.00012 -0.00009 0.00008 -0.00018 -0.00009 79 2PY -0.00006 0.00021 -0.00017 0.00013 -0.00019 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00229 -0.00368 -0.00430 0.00611 0.00925 82 3PX 0.00031 0.00023 -0.00067 0.00154 0.00160 83 3PY 0.00020 -0.00115 0.00075 -0.00063 0.00166 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00374 -0.00365 -0.00412 0.00293 0.00414 86 4YY -0.00381 -0.00365 -0.00420 0.00302 0.00398 87 4ZZ -0.00386 -0.00370 -0.00421 0.00319 0.00435 88 4XY 0.00004 0.00005 0.00001 0.00010 -0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00019 -0.00029 0.00004 -0.00027 0.00004 92 2S 0.00082 0.00084 -0.00012 0.00052 -0.00008 93 3PX 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 94 3PY -0.00004 -0.00012 0.00002 -0.00020 0.00003 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00019 -0.00012 0.00026 0.00008 -0.00027 97 2S 0.00084 0.00035 -0.00076 -0.00022 0.00045 98 3PX 0.00003 0.00003 -0.00009 -0.00003 0.00016 99 3PY -0.00002 -0.00004 0.00006 0.00006 -0.00011 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00021 0.00016 0.00023 0.00020 0.00022 102 2S 0.00088 -0.00046 -0.00064 -0.00024 -0.00035 103 3PX 0.00004 -0.00006 -0.00009 -0.00012 -0.00015 104 3PY 0.00002 -0.00003 -0.00003 -0.00008 -0.00004 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00022 0.00028 -0.00004 -0.00030 0.00004 107 2S 0.00091 -0.00075 0.00012 0.00039 -0.00006 108 3PX 0.00001 -0.00002 -0.00001 0.00003 0.00003 109 3PY 0.00005 -0.00012 0.00002 0.00021 -0.00004 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00021 0.00009 -0.00027 0.00013 -0.00027 112 2S 0.00088 -0.00025 0.00076 -0.00013 0.00041 113 3PX -0.00004 0.00002 -0.00009 0.00005 -0.00016 114 3PY 0.00003 -0.00003 0.00007 -0.00008 0.00011 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00019 -0.00019 -0.00022 0.00016 0.00023 117 2S 0.00084 0.00056 0.00062 -0.00035 -0.00037 118 3PX -0.00004 -0.00007 -0.00008 0.00010 0.00016 119 3PY -0.00001 -0.00004 -0.00003 0.00007 0.00005 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18846 -0.84759 -0.73971 -0.73968 -0.59596 1 1 C 1S 0.43258 -0.09415 -0.03191 -0.12728 -0.09751 2 2S 0.02233 0.18025 0.06298 0.25123 0.20210 3 2PX 0.00003 0.00801 0.11234 -0.02479 0.05695 4 2PY 0.00024 0.06301 -0.00775 0.02942 -0.06943 5 2PZ 0.00000 0.00000 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0.75406 20 2PZ 0.56364 21 3S 0.50929 22 3PX 0.19927 23 3PY 0.18378 24 3PZ 0.42545 25 4XX -0.00042 26 4YY -0.00050 27 4ZZ -0.02439 28 4XY 0.01326 29 4XZ 0.00360 30 4YZ 0.00467 31 3 C 1S 1.99192 32 2S 0.71306 33 2PX 0.74345 34 2PY 0.75869 35 2PZ 0.56361 36 3S 0.50943 37 3PX 0.21180 38 3PY 0.17136 39 3PZ 0.42549 40 4XX 0.00017 41 4YY -0.00006 42 4ZZ -0.02439 43 4XY 0.01223 44 4XZ 0.00274 45 4YZ 0.00554 46 4 C 1S 1.99192 47 2S 0.71306 48 2PX 0.76146 49 2PY 0.74064 50 2PZ 0.56359 51 3S 0.50949 52 3PX 0.16372 53 3PY 0.21949 54 3PZ 0.42551 55 4XX 0.00043 56 4YY 0.00076 57 4ZZ -0.02439 58 4XY 0.01115 59 4XZ 0.00607 60 4YZ 0.00221 61 5 C 1S 1.99192 62 2S 0.71308 63 2PX 0.74826 64 2PY 0.75391 65 2PZ 0.56364 66 3S 0.50934 67 3PX 0.19918 68 3PY 0.18392 69 3PZ 0.42546 70 4XX -0.00041 71 4YY -0.00051 72 4ZZ -0.02439 73 4XY 0.01325 74 4XZ 0.00361 75 4YZ 0.00467 76 6 C 1S 1.99192 77 2S 0.71307 78 2PX 0.74362 79 2PY 0.75862 80 2PZ 0.56362 81 3S 0.50936 82 3PX 0.21172 83 3PY 0.17138 84 3PZ 0.42547 85 4XX 0.00018 86 4YY -0.00007 87 4ZZ -0.02439 88 4XY 0.01223 89 4XZ 0.00274 90 4YZ 0.00554 91 7 H 1S 0.53347 92 2S 0.36896 93 3PX 0.00194 94 3PY 0.00799 95 3PZ 0.00262 96 8 H 1S 0.53346 97 2S 0.36899 98 3PX 0.00580 99 3PY 0.00414 100 3PZ 0.00262 101 9 H 1S 0.53344 102 2S 0.36899 103 3PX 0.00716 104 3PY 0.00278 105 3PZ 0.00262 106 10 H 1S 0.53344 107 2S 0.36899 108 3PX 0.00194 109 3PY 0.00799 110 3PZ 0.00262 111 11 H 1S 0.53342 112 2S 0.36903 113 3PX 0.00580 114 3PY 0.00413 115 3PZ 0.00262 116 12 H 1S 0.53348 117 2S 0.36896 118 3PX 0.00716 119 3PY 0.00278 120 3PZ 0.00262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804172 0.549915 -0.036559 -0.040334 -0.036564 0.550230 2 C 0.549915 4.804010 0.550243 -0.036555 -0.040335 -0.036553 3 C -0.036559 0.550243 4.804276 0.549791 -0.036550 -0.040335 4 C -0.040334 -0.036555 0.549791 4.804345 0.550220 -0.036553 5 C -0.036564 -0.040335 -0.036550 0.550220 4.804091 0.549886 6 C 0.550230 -0.036553 -0.040335 -0.036553 0.549886 4.804158 7 H 0.366796 -0.041291 0.004699 0.000582 0.004700 -0.041300 8 H -0.041304 0.366778 -0.041309 0.004698 0.000583 0.004699 9 H 0.004696 -0.041283 0.366790 -0.041285 0.004694 0.000582 10 H 0.000583 0.004696 -0.041288 0.366785 -0.041275 0.004695 11 H 0.004698 0.000582 0.004694 -0.041296 0.366769 -0.041298 12 H -0.041295 0.004699 0.000582 0.004697 -0.041295 0.366797 7 8 9 10 11 12 1 C 0.366796 -0.041304 0.004696 0.000583 0.004698 -0.041295 2 C -0.041291 0.366778 -0.041283 0.004696 0.000582 0.004699 3 C 0.004699 -0.041309 0.366790 -0.041288 0.004694 0.000582 4 C 0.000582 0.004698 -0.041285 0.366785 -0.041296 0.004697 5 C 0.004700 0.000583 0.004694 -0.041275 0.366769 -0.041295 6 C -0.041300 0.004699 0.000582 0.004695 -0.041298 0.366797 7 H 0.633826 -0.006332 -0.000180 0.000015 -0.000180 -0.006333 8 H -0.006332 0.633879 -0.006332 -0.000180 0.000015 -0.000180 9 H -0.000180 -0.006332 0.633795 -0.006323 -0.000180 0.000015 10 H 0.000015 -0.000180 -0.006323 0.633788 -0.006326 -0.000180 11 H -0.000180 0.000015 -0.000180 -0.006326 0.633857 -0.006331 12 H -0.006333 -0.000180 0.000015 -0.000180 -0.006331 0.633825 Mulliken charges: 1 1 C -0.085033 2 C -0.084907 3 C -0.085034 4 C -0.085097 5 C -0.084923 6 C -0.085008 7 H 0.084999 8 H 0.084987 9 H 0.085010 10 H 0.085012 11 H 0.084996 12 H 0.084998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000034 2 C 0.000080 3 C -0.000024 4 C -0.000085 5 C 0.000073 6 C -0.000010 APT charges: 1 1 C -0.012474 2 C -0.012506 3 C -0.012395 4 C -0.012465 5 C -0.012478 6 C -0.012409 7 H 0.012476 8 H 0.012411 9 H 0.012478 10 H 0.012483 11 H 0.012405 12 H 0.012473 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000002 2 C -0.000095 3 C 0.000083 4 C 0.000018 5 C -0.000072 6 C 0.000064 Electronic spatial extent (au): = 459.1158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5324 YY= -31.5329 ZZ= -38.6018 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3566 YY= 2.3562 ZZ= -4.7128 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= -0.0029 ZZZ= 0.0008 XYY= 0.0042 XXY= 0.0018 XXZ= 0.0032 XZZ= -0.0002 YZZ= -0.0010 YYZ= 0.0024 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.8263 YYYY= -271.8142 ZZZZ= -39.9817 XXXY= 0.0046 XXXZ= 0.0078 YYYX= 0.0064 YYYZ= 0.0024 ZZZX= 0.0014 ZZZY= 0.0000 XXYY= -90.6088 XXZZ= -60.7749 YYZZ= -60.7731 XXYZ= -0.0027 YYXZ= 0.0040 ZZXY= 0.0002 N-N= 2.030307482098D+02 E-N=-9.433548490260D+02 KE= 2.298533787712D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.189559 15.870569 2 O -10.189293 15.875739 3 O -10.189287 15.875749 4 O -10.188737 15.885718 5 O -10.188729 15.885694 6 O -10.188464 15.893821 7 O -0.847595 1.491342 8 O -0.739714 1.609387 9 O -0.739680 1.609229 10 O -0.595960 1.466185 11 O -0.595919 1.466022 12 O -0.515870 0.929919 13 O -0.454223 1.290269 14 O -0.439425 1.448737 15 O -0.415179 1.200368 16 O -0.415165 1.200370 17 O -0.360879 0.933246 18 O -0.338649 1.378330 19 O -0.338576 1.378301 20 O -0.247523 1.118876 21 O -0.247489 1.118817 22 V 0.002631 1.353739 23 V 0.002684 1.353724 24 V 0.086348 0.915502 25 V 0.141238 0.968452 26 V 0.141257 0.968394 27 V 0.162373 1.641685 28 V 0.179553 1.220402 29 V 0.179568 1.220371 30 V 0.186784 1.149941 31 V 0.299847 1.477523 32 V 0.299906 1.477427 33 V 0.319032 1.521954 34 V 0.319110 1.521678 35 V 0.466379 1.455993 36 V 0.526339 1.992290 37 V 0.547787 2.879227 38 V 0.551068 1.677188 39 V 0.562197 1.930908 40 V 0.592947 1.513936 41 V 0.600750 2.039315 42 V 0.600758 2.051690 43 V 0.600779 2.474514 44 V 0.600867 2.489312 45 V 0.623807 1.988257 46 V 0.623835 1.988309 47 V 0.666513 2.202067 48 V 0.666533 2.202196 49 V 0.741793 2.250051 50 V 0.811741 2.589465 51 V 0.811757 2.589535 52 V 0.821312 2.943631 53 V 0.836895 2.369206 54 V 0.836931 2.369370 55 V 0.916778 2.482430 56 V 0.937394 2.433595 57 V 0.937468 2.434035 58 V 0.958093 2.949435 59 V 1.080516 2.077860 60 V 1.080555 2.077948 61 V 1.129829 2.256451 62 V 1.129905 2.256426 63 V 1.200958 2.347273 64 V 1.261110 2.396999 65 V 1.300519 2.362719 66 V 1.407858 2.492325 67 V 1.407861 2.492324 68 V 1.425777 2.470457 69 V 1.425857 2.470358 70 V 1.429114 2.557449 71 V 1.429168 2.557595 72 V 1.740988 2.883640 73 V 1.760770 3.074201 74 V 1.805406 3.074028 75 V 1.875777 2.975628 76 V 1.906698 3.283166 77 V 1.906741 3.283276 78 V 1.971889 3.312012 79 V 1.971949 3.312114 80 V 1.979199 3.019260 81 V 1.979259 3.019303 82 V 2.027616 2.964172 83 V 2.076535 3.349389 84 V 2.076640 3.349374 85 V 2.295982 3.507521 86 V 2.296132 3.507455 87 V 2.344158 3.464466 88 V 2.344261 3.464484 89 V 2.354870 3.235183 90 V 2.399378 3.254603 91 V 2.403165 3.334935 92 V 2.403301 3.335357 93 V 2.446335 3.802353 94 V 2.446399 3.802382 95 V 2.487209 4.075178 96 V 2.487327 4.075504 97 V 2.507941 3.820840 98 V 2.585290 3.578945 99 V 2.585324 3.579000 100 V 2.603035 3.746870 101 V 2.659823 3.928853 102 V 2.755112 3.810922 103 V 2.800918 4.246541 104 V 2.800978 4.246482 105 V 3.031066 4.426170 106 V 3.031167 4.426728 107 V 3.184827 5.010155 108 V 3.204731 4.790451 109 V 3.218514 4.812082 110 V 3.218599 4.812079 111 V 3.371519 4.934072 112 V 3.482828 5.330216 113 V 3.482864 5.330331 114 V 3.933236 5.848175 115 V 4.132137 10.108831 116 V 4.162849 10.144056 117 V 4.162907 10.144232 118 V 4.437500 9.915498 119 V 4.437525 9.915339 120 V 4.823757 10.101158 Total kinetic energy from orbitals= 2.298533787712D+02 Exact polarizability: 72.580 0.001 72.577 0.001 0.000 21.487 Approx polarizability: 120.152 0.004 120.153 -0.003 0.000 32.106 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Benzene frequency Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99908 -10.04179 2 C 1 S Val( 2S) 0.96451 -0.16774 3 C 1 S Ryd( 3S) 0.00061 1.20514 4 C 1 S Ryd( 4S) 0.00003 4.05075 5 C 1 px Val( 2p) 1.06703 -0.03055 6 C 1 px Ryd( 3p) 0.00450 0.70264 7 C 1 py Val( 2p) 1.19745 -0.05261 8 C 1 py Ryd( 3p) 0.00532 1.11591 9 C 1 pz Val( 2p) 0.99848 -0.09709 10 C 1 pz Ryd( 3p) 0.00057 0.62579 11 C 1 dxy Ryd( 3d) 0.00063 2.45995 12 C 1 dxz Ryd( 3d) 0.00051 1.95220 13 C 1 dyz Ryd( 3d) 0.00032 1.90257 14 C 1 dx2y2 Ryd( 3d) 0.00075 2.56439 15 C 1 dz2 Ryd( 3d) 0.00037 2.35310 16 C 2 S Cor( 1S) 1.99908 -10.04177 17 C 2 S Val( 2S) 0.96448 -0.16772 18 C 2 S Ryd( 3S) 0.00061 1.20500 19 C 2 S Ryd( 4S) 0.00003 4.05089 20 C 2 px Val( 2p) 1.15011 -0.04462 21 C 2 px Ryd( 3p) 0.00502 0.96605 22 C 2 py Val( 2p) 1.11444 -0.03857 23 C 2 py Ryd( 3p) 0.00480 0.85257 24 C 2 pz Val( 2p) 0.99848 -0.09709 25 C 2 pz Ryd( 3p) 0.00057 0.62580 26 C 2 dxy Ryd( 3d) 0.00074 2.56355 27 C 2 dxz Ryd( 3d) 0.00039 1.92044 28 C 2 dyz Ryd( 3d) 0.00044 1.93437 29 C 2 dx2y2 Ryd( 3d) 0.00063 2.46084 30 C 2 dz2 Ryd( 3d) 0.00037 2.35309 31 C 3 S Cor( 1S) 1.99908 -10.04184 32 C 3 S Val( 2S) 0.96457 -0.16781 33 C 3 S Ryd( 3S) 0.00061 1.20475 34 C 3 S Ryd( 4S) 0.00003 4.05116 35 C 3 px Val( 2p) 1.17941 -0.04960 36 C 3 px Ryd( 3p) 0.00520 1.05900 37 C 3 py Val( 2p) 1.08504 -0.03362 38 C 3 py Ryd( 3p) 0.00461 0.75947 39 C 3 pz Val( 2p) 0.99848 -0.09710 40 C 3 pz Ryd( 3p) 0.00057 0.62580 41 C 3 dxy Ryd( 3d) 0.00069 2.51302 42 C 3 dxz Ryd( 3d) 0.00035 1.90921 43 C 3 dyz Ryd( 3d) 0.00049 1.94545 44 C 3 dx2y2 Ryd( 3d) 0.00069 2.51103 45 C 3 dz2 Ryd( 3d) 0.00037 2.35301 46 C 4 S Cor( 1S) 1.99908 -10.04186 47 C 4 S Val( 2S) 0.96459 -0.16784 48 C 4 S Ryd( 3S) 0.00061 1.20473 49 C 4 S Ryd( 4S) 0.00003 4.05119 50 C 4 px Val( 2p) 1.06703 -0.03059 51 C 4 px Ryd( 3p) 0.00450 0.70266 52 C 4 py Val( 2p) 1.19738 -0.05263 53 C 4 py Ryd( 3p) 0.00531 1.11579 54 C 4 pz Val( 2p) 0.99848 -0.09711 55 C 4 pz Ryd( 3p) 0.00057 0.62579 56 C 4 dxy Ryd( 3d) 0.00063 2.45988 57 C 4 dxz Ryd( 3d) 0.00051 1.95215 58 C 4 dyz Ryd( 3d) 0.00032 1.90245 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.56403 60 C 4 dz2 Ryd( 3d) 0.00037 2.35297 61 C 5 S Cor( 1S) 1.99908 -10.04181 62 C 5 S Val( 2S) 0.96452 -0.16777 63 C 5 S Ryd( 3S) 0.00061 1.20482 64 C 5 S Ryd( 4S) 0.00003 4.05111 65 C 5 px Val( 2p) 1.15028 -0.04467 66 C 5 px Ryd( 3p) 0.00502 0.96631 67 C 5 py Val( 2p) 1.11423 -0.03856 68 C 5 py Ryd( 3p) 0.00480 0.85224 69 C 5 pz Val( 2p) 0.99849 -0.09709 70 C 5 pz Ryd( 3p) 0.00057 0.62580 71 C 5 dxy Ryd( 3d) 0.00074 2.56324 72 C 5 dxz Ryd( 3d) 0.00039 1.92060 73 C 5 dyz Ryd( 3d) 0.00044 1.93412 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.46090 75 C 5 dz2 Ryd( 3d) 0.00037 2.35305 76 C 6 S Cor( 1S) 1.99908 -10.04178 77 C 6 S Val( 2S) 0.96451 -0.16774 78 C 6 S Ryd( 3S) 0.00061 1.20501 79 C 6 S Ryd( 4S) 0.00003 4.05085 80 C 6 px Val( 2p) 1.17954 -0.04958 81 C 6 px Ryd( 3p) 0.00520 1.05906 82 C 6 py Val( 2p) 1.08497 -0.03359 83 C 6 py Ryd( 3p) 0.00461 0.75948 84 C 6 pz Val( 2p) 0.99847 -0.09709 85 C 6 pz Ryd( 3p) 0.00057 0.62580 86 C 6 dxy Ryd( 3d) 0.00069 2.51306 87 C 6 dxz Ryd( 3d) 0.00035 1.90945 88 C 6 dyz Ryd( 3d) 0.00049 1.94533 89 C 6 dx2y2 Ryd( 3d) 0.00069 2.51130 90 C 6 dz2 Ryd( 3d) 0.00037 2.35308 91 H 7 S Val( 1S) 0.75841 0.08766 92 H 7 S Ryd( 2S) 0.00082 0.57905 93 H 7 px Ryd( 2p) 0.00007 2.54102 94 H 7 py Ryd( 2p) 0.00041 2.99543 95 H 7 pz Ryd( 2p) 0.00012 2.22914 96 H 8 S Val( 1S) 0.75842 0.08763 97 H 8 S Ryd( 2S) 0.00082 0.57911 98 H 8 px Ryd( 2p) 0.00029 2.83058 99 H 8 py Ryd( 2p) 0.00019 2.70579 100 H 8 pz Ryd( 2p) 0.00012 2.22912 101 H 9 S Val( 1S) 0.75840 0.08761 102 H 9 S Ryd( 2S) 0.00082 0.57907 103 H 9 px Ryd( 2p) 0.00037 2.93272 104 H 9 py Ryd( 2p) 0.00011 2.60350 105 H 9 pz Ryd( 2p) 0.00012 2.22909 106 H 10 S Val( 1S) 0.75840 0.08762 107 H 10 S Ryd( 2S) 0.00082 0.57907 108 H 10 px Ryd( 2p) 0.00007 2.54096 109 H 10 py Ryd( 2p) 0.00041 2.99523 110 H 10 pz Ryd( 2p) 0.00012 2.22909 111 H 11 S Val( 1S) 0.75841 0.08755 112 H 11 S Ryd( 2S) 0.00082 0.57916 113 H 11 px Ryd( 2p) 0.00029 2.83068 114 H 11 py Ryd( 2p) 0.00019 2.70540 115 H 11 pz Ryd( 2p) 0.00012 2.22906 116 H 12 S Val( 1S) 0.75841 0.08767 117 H 12 S Ryd( 2S) 0.00082 0.57905 118 H 12 px Ryd( 2p) 0.00037 2.93294 119 H 12 py Ryd( 2p) 0.00011 2.60353 120 H 12 pz Ryd( 2p) 0.00012 2.22914 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24015 1.99908 4.22747 0.01360 6.24015 C 2 -0.24020 1.99908 4.22752 0.01360 6.24020 C 3 -0.24016 1.99908 4.22749 0.01360 6.24016 C 4 -0.24015 1.99908 4.22748 0.01360 6.24015 C 5 -0.24021 1.99908 4.22753 0.01360 6.24021 C 6 -0.24016 1.99908 4.22748 0.01360 6.24016 H 7 0.24017 0.00000 0.75841 0.00142 0.75983 H 8 0.24016 0.00000 0.75842 0.00142 0.75984 H 9 0.24018 0.00000 0.75840 0.00142 0.75982 H 10 0.24018 0.00000 0.75840 0.00142 0.75982 H 11 0.24017 0.00000 0.75841 0.00142 0.75983 H 12 0.24017 0.00000 0.75841 0.00142 0.75983 ======================================================================= * Total * 0.00000 11.99446 29.91541 0.09012 42.00000 Natural Population -------------------------------------------------------- Core 11.99446 ( 99.9539% of 12) Valence 29.91541 ( 99.7180% of 30) Natural Minimal Basis 41.90988 ( 99.7854% of 42) Natural Rydberg Basis 0.09012 ( 0.2146% 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 38.77296 3.22704 6 12 0 3 3 3 0.44 2(2) 1.90 38.77296 3.22704 6 12 0 3 3 3 0.44 3(1) 1.80 38.77296 3.22704 6 12 0 3 3 3 0.44 4(2) 1.80 38.77296 3.22704 6 12 0 3 3 3 0.44 5(1) 1.70 38.77296 3.22704 6 12 0 3 3 3 0.44 6(2) 1.70 38.77296 3.22704 6 12 0 3 3 3 0.44 7(1) 1.60 40.77276 1.22724 6 15 0 0 0 3 0.44 8(2) 1.60 40.10537 1.89463 6 14 0 1 1 3 0.44 9(3) 1.60 40.77276 1.22724 6 15 0 0 0 3 0.44 10(1) 1.50 40.77276 1.22724 6 15 0 0 0 3 0.44 11(2) 1.50 40.10537 1.89463 6 14 0 1 1 3 0.44 12(3) 1.50 40.77276 1.22724 6 15 0 0 0 3 0.44 13(1) 1.60 40.77276 1.22724 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99448 ( 99.954% of 12) Valence Lewis 28.77828 ( 95.928% of 30) ================== ============================ Total Lewis 40.77276 ( 97.078% of 42) ----------------------------------------------------- Valence non-Lewis 1.16681 ( 2.778% of 42) Rydberg non-Lewis 0.06043 ( 0.144% of 42) ================== ============================ Total non-Lewis 1.22724 ( 2.922% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98071) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 0.7489 0.0281 0.2892 -0.0231 -0.0003 0.0000 0.0130 0.0000 0.0000 0.0105 -0.0110 ( 50.00%) 0.7071* C 2 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 -0.7315 -0.0033 -0.3309 -0.0362 0.0000 0.0000 0.0107 0.0000 0.0000 0.0128 -0.0110 2. (1.98073) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.6522 -0.0330 0.4679 -0.0153 0.0002 0.0000 -0.0165 0.0000 0.0000 0.0029 -0.0110 ( 50.00%) 0.7071* C 6 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 0.6248 -0.0059 -0.5040 -0.0359 -0.0001 0.0000 -0.0156 0.0000 0.0000 0.0060 -0.0110 3. (1.66553) 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 0.0001 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 0.9997 -0.0122 0.0000 -0.0074 0.0185 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 0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.9997 -0.0122 0.0000 0.0198 -0.0022 0.0000 0.0000 4. (1.98287) BD ( 1) C 1 - H 7 ( 62.13%) 0.7882* C 1 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 0.1064 -0.0021 0.8342 -0.0168 -0.0001 0.0000 -0.0041 0.0000 0.0000 0.0159 0.0104 ( 37.87%) 0.6154* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0029 -0.0226 0.0000 5. (1.98074) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 0.1241 0.0341 0.7930 0.0128 0.0002 0.0000 0.0026 0.0000 0.0000 -0.0165 -0.0110 ( 50.00%) 0.7071* C 3 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 -0.0792 0.0297 -0.7988 -0.0210 -0.0004 0.0000 0.0058 0.0000 0.0000 -0.0157 -0.0110 6. (1.66561) 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 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.9997 -0.0122 0.0000 -0.0080 0.0182 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 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0003 0.0000 0.9997 -0.0122 0.0000 -0.0123 -0.0156 0.0000 0.0000 7. (1.98286) BD ( 1) C 2 - H 8 ( 62.13%) 0.7882* C 2 s( 29.21%)p 2.42( 70.76%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 0.6691 -0.0135 -0.5095 0.0103 0.0003 0.0000 -0.0159 0.0000 0.0000 0.0044 -0.0104 ( 37.87%) 0.6154* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0182 0.0138 0.0000 8. (1.98071) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) -0.0001 0.5946 -0.0083 0.0006 -0.6249 0.0060 0.5041 0.0359 -0.0001 0.0000 -0.0156 0.0000 0.0000 0.0060 -0.0110 ( 50.00%) 0.7071* C 4 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) -0.0001 0.5946 -0.0083 0.0006 0.6523 0.0330 -0.4680 0.0153 0.0002 0.0000 -0.0165 0.0000 0.0000 0.0029 -0.0110 9. (1.98288) BD ( 1) C 3 - H 9 ( 62.13%) 0.7882* C 3 s( 29.22%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 0.7756 -0.0156 0.3250 -0.0065 0.0002 0.0000 0.0117 0.0000 0.0000 0.0116 -0.0104 ( 37.87%) 0.6154* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0211 -0.0088 0.0000 10. (1.98074) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 -0.7488 -0.0282 -0.2891 0.0231 -0.0002 0.0000 0.0130 0.0000 0.0000 0.0105 -0.0110 ( 50.00%) 0.7071* C 5 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 0.7313 0.0033 0.3310 0.0362 -0.0001 0.0000 0.0107 0.0000 0.0000 0.0129 -0.0110 11. (1.66559) 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 -0.0003 0.0000 -0.0001 0.0000 0.9997 -0.0122 0.0000 -0.0118 -0.0161 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 0.0002 0.0000 0.9997 -0.0122 0.0000 0.0197 -0.0029 0.0000 0.0000 12. (1.98288) BD ( 1) C 4 - H 10 ( 62.13%) 0.7882* C 4 s( 29.22%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 0.1066 -0.0022 0.8342 -0.0168 0.0001 0.0000 0.0041 0.0000 0.0000 -0.0159 -0.0104 ( 37.87%) 0.6154* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0029 -0.0226 0.0000 13. (1.98071) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 -0.1240 -0.0340 -0.7932 -0.0128 0.0002 0.0000 0.0026 0.0000 0.0000 -0.0165 -0.0110 ( 50.00%) 0.7071* C 6 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 0.0792 -0.0298 0.7989 0.0209 -0.0002 0.0000 0.0058 0.0000 0.0000 -0.0157 -0.0110 14. (1.98286) BD ( 1) C 5 - H 11 ( 62.13%) 0.7882* C 5 s( 29.21%)p 2.42( 70.76%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 0.6693 -0.0135 -0.5092 0.0102 0.0001 0.0000 0.0159 0.0000 0.0000 -0.0044 0.0104 ( 37.87%) 0.6154* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0182 0.0138 0.0000 15. (1.98287) BD ( 1) C 6 - H 12 ( 62.13%) 0.7882* C 6 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 0.7757 -0.0156 0.3248 -0.0065 -0.0001 0.0000 -0.0117 0.0000 0.0000 -0.0116 0.0104 ( 37.87%) 0.6154* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0211 -0.0088 0.0000 16. (1.99908) 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. (1.99908) 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. (1.99908) 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. (1.99908) 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. (1.99908) 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. (1.99908) 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. (0.00487) RY*( 1) C 1 s( 0.47%)p99.99( 92.46%)d15.18( 7.08%) 0.0000 -0.0124 0.0659 0.0129 -0.0041 -0.1213 -0.0315 -0.9533 0.0000 0.0001 -0.0663 -0.0001 0.0000 0.2555 0.0324 23. (0.00278) RY*( 2) C 1 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0003 0.0000 -0.0403 0.9838 0.0052 -0.1252 0.0000 -0.0007 -0.1181 0.0002 -0.0001 -0.0310 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.48%)d66.62( 98.52%) 0.0000 0.0000 0.0013 0.0004 0.0000 0.0003 0.0000 0.0002 -0.0088 0.1213 -0.0001 -0.9782 0.1682 -0.0002 0.0002 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0004 0.0003 0.0000 -0.0007 0.0000 0.0000 -0.0068 -0.9340 0.0001 -0.1698 -0.3144 0.0001 0.0003 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.09%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0985 0.0027 0.0023 0.0211 0.0198 0.0000 0.0002 0.0456 0.0014 -0.0001 -0.1723 0.0374 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0007 0.0007 0.0265 -0.1201 -0.0034 0.0152 0.0000 0.0001 -0.9604 0.0000 -0.0005 -0.2497 0.0004 28. (0.00005) RY*( 7) C 1 s( 55.47%)p 0.01( 0.29%)d 0.80( 44.24%) 29. (0.00001) RY*( 8) C 1 s( 6.90%)p 1.04( 7.18%)d12.46( 85.92%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.33%)d 7.83( 88.67%) 31. (0.00000) RY*(10) C 1 s( 40.59%)p 0.00( 0.03%)d 1.46( 59.38%) 32. (0.00487) RY*( 1) C 2 s( 0.47%)p99.99( 92.46%)d15.15( 7.08%) 0.0000 -0.0124 0.0660 0.0129 0.0253 0.7644 -0.0192 -0.5824 0.0000 0.0002 0.2545 0.0000 0.0000 -0.0703 0.0324 33. (0.00278) RY*( 2) C 2 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0004 0.0000 0.0246 -0.6009 0.0324 -0.7889 0.0000 -0.0004 -0.0328 0.0000 0.0000 -0.1176 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.49%)d66.05( 98.51%) 0.0000 0.0000 0.0003 0.0001 0.0000 -0.0001 0.0000 -0.0001 -0.0088 0.1218 -0.0001 0.5662 0.8151 0.0005 0.0001 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0006 -0.0001 0.0000 0.0004 0.0000 0.0002 -0.0068 -0.9339 -0.0003 0.3435 -0.0992 -0.0001 -0.0006 36. (0.00023) RY*( 5) C 2 s( 96.59%)p 0.00( 0.09%)d 0.03( 3.33%) 0.0000 0.0034 0.9779 0.0983 -0.0170 -0.0156 0.0130 0.0124 0.0000 0.0005 -0.1718 -0.0005 -0.0001 0.0483 0.0374 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0005 0.0009 -0.0162 0.0734 -0.0212 0.0962 0.0000 0.0002 -0.2648 0.0000 0.0005 -0.9563 0.0008 38. (0.00005) RY*( 7) C 2 s( 55.53%)p 0.01( 0.29%)d 0.80( 44.19%) 39. (0.00001) RY*( 8) C 2 s( 6.88%)p 1.05( 7.19%)d12.49( 85.93%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.33%)d 7.82( 88.67%) 41. (0.00000) RY*(10) C 2 s( 40.56%)p 0.00( 0.03%)d 1.46( 59.41%) 42. (0.00487) RY*( 1) C 3 s( 0.47%)p99.99( 92.46%)d15.16( 7.08%) 0.0000 -0.0124 0.0659 0.0129 0.0294 0.8863 0.0122 0.3716 0.0000 0.0002 -0.1882 -0.0001 0.0000 -0.1852 0.0324 43. (0.00278) RY*( 2) C 3 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0001 0.0008 0.0000 0.0157 -0.3834 -0.0375 0.9146 0.0000 0.0003 0.0859 -0.0001 0.0002 -0.0867 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.56%)d63.01( 98.44%) 0.0000 0.0000 0.0006 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0088 -0.1247 -0.0003 -0.3425 0.9312 0.0005 0.0002 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.15%)d 0.15( 12.85%) 0.0000 0.0000 0.0006 -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0068 0.9335 0.0000 -0.3585 -0.0069 0.0002 -0.0007 46. (0.00023) RY*( 5) C 3 s( 96.59%)p 0.00( 0.09%)d 0.03( 3.33%) 0.0000 0.0034 0.9778 0.0985 -0.0196 -0.0181 -0.0083 -0.0083 0.0000 -0.0005 0.1260 0.0005 -0.0005 0.1263 0.0376 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0012 0.0015 -0.0103 0.0470 0.0246 -0.1115 0.0000 -0.0001 0.6968 -0.0004 0.0004 -0.7065 0.0013 48. (0.00005) RY*( 7) C 3 s( 55.50%)p 0.01( 0.29%)d 0.80( 44.21%) 49. (0.00001) RY*( 8) C 3 s( 6.96%)p 1.03( 7.18%)d12.34( 85.86%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.33%)d 7.83( 88.67%) 51. (0.00000) RY*(10) C 3 s( 40.51%)p 0.00( 0.03%)d 1.47( 59.45%) 52. (0.00487) RY*( 1) C 4 s( 0.47%)p99.99( 92.46%)d15.11( 7.08%) 0.0000 -0.0124 0.0660 0.0130 0.0040 0.1221 0.0315 0.9532 0.0000 0.0001 -0.0664 0.0001 0.0000 0.2555 0.0324 53. (0.00278) RY*( 2) C 4 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0001 0.0007 0.0000 -0.0403 0.9837 0.0051 -0.1259 0.0000 0.0007 0.1183 0.0000 -0.0001 0.0304 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.54%)d64.04( 98.46%) 0.0000 0.0000 0.0007 0.0003 0.0000 0.0001 0.0000 0.0000 0.0088 -0.1237 0.0000 0.9889 -0.0822 -0.0004 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0003 -0.0001 0.0000 0.0007 0.0000 0.0000 -0.0068 -0.9336 -0.0004 -0.0878 0.3473 -0.0001 -0.0001 56. (0.00023) RY*( 5) C 4 s( 96.59%)p 0.00( 0.09%)d 0.03( 3.33%) 0.0000 0.0034 0.9778 0.0985 -0.0028 -0.0031 -0.0211 -0.0198 0.0000 0.0004 0.0438 -0.0007 -0.0001 -0.1730 0.0376 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.54%)d64.06( 98.46%) 0.0000 0.0000 0.0007 0.0013 0.0265 -0.1201 -0.0034 0.0156 0.0000 -0.0004 0.9607 0.0001 0.0005 0.2485 0.0011 58. (0.00005) RY*( 7) C 4 s( 55.49%)p 0.01( 0.29%)d 0.80( 44.23%) 59. (0.00001) RY*( 8) C 4 s( 6.89%)p 1.04( 7.19%)d12.47( 85.92%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.33%)d 7.82( 88.67%) 61. (0.00000) RY*(10) C 4 s( 40.59%)p 0.00( 0.03%)d 1.46( 59.38%) 62. (0.00487) RY*( 1) C 5 s( 0.47%)p99.99( 92.46%)d15.13( 7.08%) 0.0000 -0.0124 0.0660 0.0130 -0.0253 -0.7651 0.0193 0.5816 0.0000 0.0001 0.2545 -0.0001 0.0000 -0.0704 0.0324 63. (0.00278) RY*( 2) C 5 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0003 0.0000 0.0246 -0.6002 0.0323 -0.7894 0.0000 0.0004 0.0322 0.0000 -0.0001 0.1177 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.46%)d67.47( 98.54%) 0.0000 0.0000 0.0008 0.0002 0.0000 0.0001 0.0000 0.0000 0.0089 -0.1205 0.0000 -0.6347 -0.7633 0.0002 0.0001 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.25%)d 0.15( 12.75%) 0.0000 0.0000 0.0006 0.0001 0.0000 -0.0003 0.0000 -0.0002 -0.0068 -0.9340 0.0000 -0.1879 0.3037 0.0001 -0.0002 66. (0.00023) RY*( 5) C 5 s( 96.59%)p 0.00( 0.09%)d 0.03( 3.33%) 0.0000 0.0034 0.9779 0.0982 0.0170 0.0160 -0.0129 -0.0119 0.0000 0.0006 -0.1723 0.0007 0.0003 0.0466 0.0374 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.54%)d64.11( 98.46%) 0.0000 0.0000 0.0008 0.0005 -0.0161 0.0732 -0.0213 0.0964 0.0000 -0.0001 0.2641 0.0004 0.0000 0.9565 0.0004 68. (0.00005) RY*( 7) C 5 s( 55.51%)p 0.01( 0.29%)d 0.80( 44.20%) 69. (0.00001) RY*( 8) C 5 s( 6.95%)p 1.03( 7.19%)d12.36( 85.87%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.33%)d 7.82( 88.67%) 71. (0.00000) RY*(10) C 5 s( 40.50%)p 0.00( 0.03%)d 1.47( 59.46%) 72. (0.00487) RY*( 1) C 6 s( 0.47%)p99.99( 92.46%)d15.18( 7.08%) 0.0000 -0.0124 0.0659 0.0129 -0.0293 -0.8866 -0.0123 -0.3709 0.0000 0.0000 -0.1882 0.0001 0.0000 -0.1852 0.0324 73. (0.00278) RY*( 2) C 6 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0003 0.0000 0.0157 -0.3828 -0.0375 0.9148 0.0000 -0.0003 -0.0854 0.0000 -0.0001 0.0872 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.47%)d67.08( 98.53%) 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0088 0.1209 -0.0002 0.4227 -0.8981 0.0005 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.24%)d 0.15( 12.76%) 0.0000 0.0000 0.0005 0.0001 0.0000 0.0002 0.0000 -0.0003 -0.0068 -0.9340 -0.0002 -0.2580 -0.2471 0.0001 0.0003 76. (0.00023) RY*( 5) C 6 s( 96.59%)p 0.00( 0.08%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0985 0.0197 0.0185 0.0082 0.0074 0.0000 0.0005 0.1275 -0.0002 0.0004 0.1247 0.0375 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.54%)d64.11( 98.46%) 0.0000 0.0000 0.0004 0.0006 -0.0103 0.0466 0.0246 -0.1117 0.0000 0.0002 -0.6957 0.0000 0.0005 0.7075 0.0004 78. (0.00005) RY*( 7) C 6 s( 55.51%)p 0.01( 0.29%)d 0.80( 44.20%) 79. (0.00001) RY*( 8) C 6 s( 6.96%)p 1.03( 7.18%)d12.34( 85.86%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.33%)d 7.83( 88.67%) 81. (0.00000) RY*(10) C 6 s( 40.50%)p 0.00( 0.03%)d 1.47( 59.47%) 82. (0.00082) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 0.0010 0.0086 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0008 -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. (0.00082) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 -0.0069 0.0052 0.0002 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0003 0.0001 -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. (0.00082) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 -0.0079 -0.0035 0.0002 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0002 0.0005 -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. (0.00082) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 -0.0009 -0.0086 0.0002 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0006 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. (0.00082) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 0.0068 -0.0053 -0.0001 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0001 0.0005 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. (0.00082) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 0.0080 0.0033 0.0001 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0001 0.0003 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. (0.01578) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 0.7489 0.0281 0.2892 -0.0231 -0.0003 0.0000 0.0130 0.0000 0.0000 0.0105 -0.0110 ( 50.00%) -0.7071* C 2 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 -0.7315 -0.0033 -0.3309 -0.0362 0.0000 0.0000 0.0107 0.0000 0.0000 0.0128 -0.0110 107. (0.01577) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.6522 -0.0330 0.4679 -0.0153 0.0002 0.0000 -0.0165 0.0000 0.0000 0.0029 -0.0110 ( 50.00%) -0.7071* C 6 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 0.6248 -0.0059 -0.5040 -0.0359 -0.0001 0.0000 -0.0156 0.0000 0.0000 0.0060 -0.0110 108. (0.33221) 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 -0.0001 0.0000 0.0000 -0.0004 0.0000 -0.0001 0.0000 -0.9997 0.0122 0.0000 0.0074 -0.0185 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 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.9997 0.0122 0.0000 -0.0198 0.0022 0.0000 0.0000 109. (0.01261) BD*( 1) C 1 - H 7 ( 37.87%) 0.6154* C 1 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 -0.1064 0.0021 -0.8342 0.0168 0.0001 0.0000 0.0041 0.0000 0.0000 -0.0159 -0.0104 ( 62.13%) -0.7882* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0029 0.0226 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) 0.0001 -0.5949 0.0084 -0.0006 -0.1241 -0.0341 -0.7930 -0.0128 -0.0002 0.0000 -0.0026 0.0000 0.0000 0.0165 0.0110 ( 50.00%) -0.7071* C 3 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) 0.0001 -0.5949 0.0084 -0.0006 0.0792 -0.0297 0.7988 0.0210 0.0004 0.0000 -0.0058 0.0000 0.0000 0.0157 0.0110 111. (0.33213) 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 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.9997 0.0122 0.0000 0.0080 -0.0182 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 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0003 0.0000 -0.9997 0.0122 0.0000 0.0123 0.0156 0.0000 0.0000 112. (0.01262) BD*( 1) C 2 - H 8 ( 37.87%) 0.6154* C 2 s( 29.21%)p 2.42( 70.76%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 -0.6691 0.0135 0.5095 -0.0103 -0.0003 0.0000 0.0159 0.0000 0.0000 -0.0044 0.0104 ( 62.13%) -0.7882* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0182 -0.0138 0.0000 113. (0.01578) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) 0.0001 -0.5946 0.0083 -0.0006 0.6249 -0.0060 -0.5041 -0.0359 0.0001 0.0000 0.0156 0.0000 0.0000 -0.0060 0.0110 ( 50.00%) -0.7071* C 4 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) 0.0001 -0.5946 0.0083 -0.0006 -0.6523 -0.0330 0.4680 -0.0153 -0.0002 0.0000 0.0165 0.0000 0.0000 -0.0029 0.0110 114. (0.01261) BD*( 1) C 3 - H 9 ( 37.87%) 0.6154* C 3 s( 29.22%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 -0.7756 0.0156 -0.3250 0.0065 -0.0002 0.0000 -0.0117 0.0000 0.0000 -0.0116 0.0104 ( 62.13%) -0.7882* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0211 0.0088 0.0000 115. (0.01576) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 -0.7488 -0.0282 -0.2891 0.0231 -0.0002 0.0000 0.0130 0.0000 0.0000 0.0105 -0.0110 ( 50.00%) -0.7071* C 5 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 0.7313 0.0033 0.3310 0.0362 -0.0001 0.0000 0.0107 0.0000 0.0000 0.0129 -0.0110 116. (0.33216) 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 -0.0003 0.0000 -0.0001 0.0000 0.9997 -0.0122 0.0000 -0.0118 -0.0161 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 0.0002 0.0000 0.9997 -0.0122 0.0000 0.0197 -0.0029 0.0000 0.0000 117. (0.01260) BD*( 1) C 4 - H 10 ( 37.87%) 0.6154* C 4 s( 29.22%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 -0.1066 0.0022 -0.8342 0.0168 -0.0001 0.0000 -0.0041 0.0000 0.0000 0.0159 0.0104 ( 62.13%) -0.7882* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0029 0.0226 0.0000 118. (0.01578) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0001 -0.5947 0.0084 -0.0006 0.1240 0.0340 0.7932 0.0128 -0.0002 0.0000 -0.0026 0.0000 0.0000 0.0165 0.0110 ( 50.00%) -0.7071* C 6 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0001 -0.5947 0.0084 -0.0006 -0.0792 0.0298 -0.7989 -0.0209 0.0002 0.0000 -0.0058 0.0000 0.0000 0.0157 0.0110 119. (0.01262) BD*( 1) C 5 - H 11 ( 37.87%) 0.6154* C 5 s( 29.21%)p 2.42( 70.76%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 -0.6693 0.0135 0.5092 -0.0102 -0.0001 0.0000 -0.0159 0.0000 0.0000 0.0044 -0.0104 ( 62.13%) -0.7882* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0182 -0.0138 0.0000 120. (0.01261) BD*( 1) C 6 - H 12 ( 37.87%) 0.6154* C 6 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 -0.7757 0.0156 -0.3248 0.0065 0.0001 0.0000 0.0117 0.0000 0.0000 0.0116 -0.0104 ( 62.13%) -0.7882* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0211 0.0088 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 22.7 90.0 18.9 3.8 90.0 206.6 3.8 2. BD ( 1) C 1 - C 6 90.0 142.7 90.0 146.6 3.8 90.0 318.9 3.8 3. BD ( 2) C 1 - C 6 90.0 142.7 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 82.7 90.0 78.9 3.8 90.0 266.5 3.8 6. BD ( 2) C 2 - C 3 90.0 82.7 180.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 142.7 90.0 138.9 3.8 90.0 326.6 3.8 10. BD ( 1) C 4 - C 5 90.0 202.7 90.0 198.9 3.8 90.0 26.6 3.8 11. BD ( 2) C 4 - C 5 90.0 202.7 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 262.7 90.0 258.9 3.8 90.0 86.6 3.8 108. BD*( 2) C 1 - C 6 90.0 142.7 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 82.7 180.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 202.7 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 0.73 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.43 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.73 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.42 1.40 0.040 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 6 2.54 1.27 0.051 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.06 1.15 0.031 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.55 1.27 0.051 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.06 1.15 0.031 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.36 1.15 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.36 1.15 0.047 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.73 1.96 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.42 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.73 1.96 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.42 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.54 1.27 0.051 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.06 1.15 0.031 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.35 1.15 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.54 1.27 0.051 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.35 1.15 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.06 1.15 0.031 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.47 1.00 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.47 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.45 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.45 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.12 1.78 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.12 1.78 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.73 1.10 0.025 4. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 6 0.74 1.10 0.025 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.59 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.59 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.73 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.42 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.73 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.42 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.55 1.27 0.051 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.35 1.15 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.07 1.15 0.031 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.54 1.27 0.051 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.06 1.15 0.031 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.35 1.15 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.47 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.47 1.00 0.038 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.44 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.43 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.12 1.78 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.12 1.78 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.73 1.10 0.025 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.59 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.74 1.10 0.025 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.59 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.73 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.42 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.73 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.42 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.54 1.27 0.051 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.36 1.15 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.06 1.15 0.031 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.54 1.27 0.051 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.06 1.15 0.031 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.36 1.15 0.047 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.12 1.78 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.12 1.78 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.59 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.74 1.10 0.025 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.73 1.10 0.025 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.58 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.73 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.42 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.73 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.42 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.54 1.27 0.051 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.35 1.15 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.06 1.15 0.031 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.55 1.27 0.051 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.06 1.15 0.031 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.35 1.15 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.47 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.47 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.45 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.43 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.12 1.78 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.12 1.78 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.58 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.73 1.10 0.025 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.74 1.10 0.025 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.59 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.73 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.42 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.73 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.42 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.55 1.27 0.051 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.36 1.15 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.55 1.27 0.051 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.36 1.15 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.06 1.15 0.031 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.06 1.15 0.031 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.12 1.78 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.12 1.78 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.59 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.59 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.74 1.10 0.025 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.73 1.10 0.025 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.12 1.78 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.12 1.78 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.59 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.74 1.10 0.025 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.59 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.73 1.10 0.025 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.66 10.75 0.119 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.66 10.75 0.119 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.079 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.67 10.51 0.075 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.079 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.67 10.51 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.66 10.75 0.119 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.67 10.75 0.120 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.079 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.67 10.51 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.079 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.67 10.51 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.67 10.75 0.120 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.66 10.75 0.119 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.079 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.67 10.51 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.079 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.67 10.51 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.66 10.75 0.119 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.66 10.75 0.119 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.079 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.67 10.51 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.079 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.67 10.51 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.67 10.75 0.120 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.66 10.75 0.119 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.079 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.079 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.67 10.51 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.67 10.51 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.66 10.75 0.119 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.66 10.75 0.119 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.079 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.67 10.51 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.079 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.67 10.51 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.72 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.72 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.72 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.71 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.71 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.72 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 1.98071 -0.68428 110(g),107(g),114(v),120(v) 43(v),73(v),109(g),112(g) 42(v),72(v) 2. BD ( 1) C 1 - C 6 1.98073 -0.68453 118(g),106(g),119(v),112(v) 63(v),33(v),120(g),109(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66553 -0.23857 116(v),111(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98287 -0.50749 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98074 -0.68464 106(g),113(g),109(v),117(v) 23(v),53(v),112(g),114(g) 52(v),22(v) 6. BD ( 2) C 2 - C 3 1.66561 -0.23860 108(v),116(v),55(v),25(v) 7. BD ( 1) C 2 - H 8 1.98286 -0.50745 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98071 -0.68410 110(g),115(g),112(v),119(v) 33(v),63(v),114(g),117(g) 32(v),62(v) 9. BD ( 1) C 3 - H 9 1.98288 -0.50749 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98074 -0.68458 118(g),113(g),120(v),114(v) 73(v),43(v),117(g),119(g) 72(v),42(v) 11. BD ( 2) C 4 - C 5 1.66559 -0.23858 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98288 -0.50749 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98071 -0.68431 115(g),107(g),117(v),109(v) 53(v),23(v),120(g),119(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98286 -0.50743 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98287 -0.50749 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99908 -10.04218 73(v),33(v),118(v),110(v) 120(v),112(v) 17. CR ( 1) C 2 1.99908 -10.04216 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99908 -10.04222 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99908 -10.04225 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99908 -10.04220 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99908 -10.04217 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00487 1.27367 23. RY*( 2) C 1 0.00278 0.71130 24. RY*( 3) C 1 0.00061 1.93267 25. RY*( 4) C 1 0.00040 0.76403 26. RY*( 5) C 1 0.00023 1.10872 27. RY*( 6) C 1 0.00010 2.42267 28. RY*( 7) C 1 0.00005 3.50996 29. RY*( 8) C 1 0.00001 2.42545 30. RY*( 9) C 1 0.00000 1.78454 31. RY*( 10) C 1 0.00000 2.98093 32. RY*( 1) C 2 0.00487 1.27375 33. RY*( 2) C 2 0.00278 0.71132 34. RY*( 3) C 2 0.00061 1.93257 35. RY*( 4) C 2 0.00040 0.76426 36. RY*( 5) C 2 0.00023 1.10894 37. RY*( 6) C 2 0.00010 2.42267 38. RY*( 7) C 2 0.00005 3.51099 39. RY*( 8) C 2 0.00001 2.42479 40. RY*( 9) C 2 0.00000 1.78446 41. RY*( 10) C 2 0.00000 2.98035 42. RY*( 1) C 3 0.00487 1.27362 43. RY*( 2) C 3 0.00278 0.71127 44. RY*( 3) C 3 0.00061 1.93148 45. RY*( 4) C 3 0.00040 0.76520 46. RY*( 5) C 3 0.00023 1.10858 47. RY*( 6) C 3 0.00010 2.42257 48. RY*( 7) C 3 0.00005 3.51039 49. RY*( 8) C 3 0.00001 2.42611 50. RY*( 9) C 3 0.00000 1.78446 51. RY*( 10) C 3 0.00000 2.97970 52. RY*( 1) C 4 0.00487 1.27362 53. RY*( 2) C 4 0.00278 0.71130 54. RY*( 3) C 4 0.00061 1.93177 55. RY*( 4) C 4 0.00040 0.76489 56. RY*( 5) C 4 0.00023 1.10854 57. RY*( 6) C 4 0.00010 2.42249 58. RY*( 7) C 4 0.00005 3.51013 59. RY*( 8) C 4 0.00001 2.42501 60. RY*( 9) C 4 0.00000 1.78441 61. RY*( 10) C 4 0.00000 2.98102 62. RY*( 1) C 5 0.00487 1.27370 63. RY*( 2) C 5 0.00278 0.71129 64. RY*( 3) C 5 0.00061 1.93294 65. RY*( 4) C 5 0.00040 0.76385 66. RY*( 5) C 5 0.00023 1.10898 67. RY*( 6) C 5 0.00010 2.42260 68. RY*( 7) C 5 0.00005 3.51069 69. RY*( 8) C 5 0.00001 2.42570 70. RY*( 9) C 5 0.00000 1.78440 71. RY*( 10) C 5 0.00000 2.97954 72. RY*( 1) C 6 0.00487 1.27368 73. RY*( 2) C 6 0.00278 0.71130 74. RY*( 3) C 6 0.00061 1.93282 75. RY*( 4) C 6 0.00040 0.76392 76. RY*( 5) C 6 0.00023 1.10865 77. RY*( 6) C 6 0.00010 2.42267 78. RY*( 7) C 6 0.00005 3.51068 79. RY*( 8) C 6 0.00001 2.42633 80. RY*( 9) C 6 0.00000 1.78452 81. RY*( 10) C 6 0.00000 2.97937 82. RY*( 1) H 7 0.00082 0.58066 83. RY*( 2) H 7 0.00012 2.22914 84. RY*( 3) H 7 0.00006 2.53350 85. RY*( 4) H 7 0.00001 2.99554 86. RY*( 1) H 8 0.00082 0.58073 87. RY*( 2) H 8 0.00012 2.22912 88. RY*( 3) H 8 0.00006 2.53350 89. RY*( 4) H 8 0.00001 2.99545 90. RY*( 1) H 9 0.00082 0.58069 91. RY*( 2) H 9 0.00012 2.22909 92. RY*( 3) H 9 0.00006 2.53341 93. RY*( 4) H 9 0.00001 2.99539 94. RY*( 1) H 10 0.00082 0.58068 95. RY*( 2) H 10 0.00012 2.22909 96. RY*( 3) H 10 0.00006 2.53339 97. RY*( 4) H 10 0.00001 2.99539 98. RY*( 1) H 11 0.00082 0.58078 99. RY*( 2) H 11 0.00012 2.22906 100. RY*( 3) H 11 0.00006 2.53341 101. RY*( 4) H 11 0.00001 2.99525 102. RY*( 1) H 12 0.00082 0.58067 103. RY*( 2) H 12 0.00012 2.22914 104. RY*( 3) H 12 0.00006 2.53350 105. RY*( 4) H 12 0.00001 2.99555 106. BD*( 1) C 1 - C 2 0.01578 0.58944 107. BD*( 1) C 1 - C 6 0.01577 0.58989 108. BD*( 2) C 1 - C 6 0.33221 0.04303 116(v),111(v),75(g),25(g) 109. BD*( 1) C 1 - H 7 0.01261 0.46434 110. BD*( 1) C 2 - C 3 0.01576 0.59006 111. BD*( 2) C 2 - C 3 0.33213 0.04306 108(v),116(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01262 0.46427 113. BD*( 1) C 3 - C 4 0.01578 0.58904 114. BD*( 1) C 3 - H 9 0.01261 0.46423 115. BD*( 1) C 4 - C 5 0.01576 0.58990 116. BD*( 2) C 4 - C 5 0.33216 0.04302 108(v),111(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01260 0.46424 118. BD*( 1) C 5 - C 6 0.01578 0.58947 119. BD*( 1) C 5 - H 11 0.01262 0.46410 120. BD*( 1) C 6 - H 12 0.01261 0.46435 ------------------------------- Total Lewis 40.77276 ( 97.0780%) Valence non-Lewis 1.16681 ( 2.7781%) Rydberg non-Lewis 0.06043 ( 0.1439%) ------------------------------- 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 --- -0.0002 0.0004 0.0008 53.3358 56.8939 57.4988 Low frequencies --- 421.7957 421.8978 626.1055 Diagonal vibrational polarizability: 0.2895250 0.2896976 3.3185586 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 -- 421.7957 421.8976 626.1052 Red. masses -- 3.1980 3.1941 6.2597 Frc consts -- 0.3352 0.3350 1.4458 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 -0.09 0.00 0.00 0.24 0.15 0.23 0.00 2 6 0.00 0.00 0.25 0.00 0.00 -0.04 0.31 -0.19 0.00 3 6 0.00 0.00 -0.16 0.00 0.00 -0.20 -0.04 -0.18 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.24 -0.15 -0.23 0.00 5 6 0.00 0.00 0.25 0.00 0.00 -0.04 -0.31 0.19 0.00 6 6 0.00 0.00 -0.16 0.00 0.00 -0.20 0.04 0.18 0.00 7 1 0.00 0.00 -0.18 0.00 0.00 0.48 -0.12 0.26 0.00 8 1 0.00 0.00 0.51 0.00 0.00 -0.09 0.26 -0.25 0.00 9 1 0.00 0.00 -0.33 0.00 0.00 -0.40 -0.18 0.13 0.00 10 1 0.00 0.00 -0.18 0.00 0.00 0.48 0.12 -0.26 0.00 11 1 0.00 0.00 0.51 0.00 0.00 -0.09 -0.26 0.25 0.00 12 1 0.00 0.00 -0.33 0.00 0.00 -0.40 0.18 -0.13 0.00 4 5 6 A A A Frequencies -- 626.2939 717.7503 767.1955 Red. masses -- 6.2600 4.2063 1.0848 Frc consts -- 1.4467 1.2767 0.3762 IR Inten -- 0.0000 0.0000 72.5817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.28 0.00 0.00 0.00 0.22 0.00 0.00 0.03 2 6 0.03 0.17 0.00 0.00 0.00 -0.22 0.00 0.00 0.03 3 6 0.34 0.09 0.00 0.00 0.00 0.22 0.00 0.00 0.03 4 6 0.07 -0.28 0.00 0.00 0.00 -0.22 0.00 0.00 0.03 5 6 -0.03 -0.17 0.00 0.00 0.00 0.22 0.00 0.00 0.03 6 6 -0.34 -0.09 0.00 0.00 0.00 -0.22 0.00 0.00 0.03 7 1 0.17 0.25 0.00 0.00 0.00 0.34 0.00 0.00 -0.41 8 1 -0.18 -0.11 0.00 0.00 0.00 -0.34 0.00 0.00 -0.41 9 1 0.30 0.19 0.00 0.00 0.00 0.34 0.00 0.00 -0.41 10 1 -0.17 -0.25 0.00 0.00 0.00 -0.34 0.00 0.00 -0.41 11 1 0.18 0.11 0.00 0.00 0.00 0.34 0.00 0.00 -0.41 12 1 -0.30 -0.19 0.00 0.00 0.00 -0.34 0.00 0.00 -0.41 7 8 9 A A A Frequencies -- 918.1150 918.6968 1015.8384 Red. masses -- 1.2503 1.2503 6.5698 Frc consts -- 0.6210 0.6217 3.9944 IR Inten -- 0.0000 0.0001 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 -0.06 0.04 0.29 0.00 2 6 0.00 0.00 0.02 0.00 0.00 -0.08 0.23 -0.18 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.02 -0.27 -0.11 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.06 0.04 0.29 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.08 0.23 -0.18 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 0.02 -0.27 -0.11 0.00 7 1 0.00 0.00 0.39 0.00 0.00 0.41 0.04 0.28 0.00 8 1 0.00 0.00 -0.16 0.00 0.00 0.55 0.23 -0.17 0.02 9 1 0.00 0.00 -0.56 0.00 0.00 0.14 -0.26 -0.11 -0.02 10 1 0.00 0.00 -0.39 0.00 0.00 -0.41 0.04 0.28 0.00 11 1 0.00 0.00 0.16 0.00 0.00 -0.55 0.23 -0.17 0.02 12 1 0.00 0.00 0.56 0.00 0.00 -0.14 -0.26 -0.11 -0.02 10 11 12 A A A Frequencies -- 1018.0722 1018.4834 1022.2964 Red. masses -- 1.3117 1.3109 5.9755 Frc consts -- 0.8010 0.8012 3.6794 IR Inten -- 0.0001 0.0002 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 0.07 -0.04 -0.27 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 -0.09 0.22 -0.17 0.00 3 6 0.00 0.00 0.09 0.00 0.00 0.02 0.25 0.11 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.07 0.03 0.27 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.22 0.17 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.02 -0.25 -0.11 0.00 7 1 0.00 0.00 0.40 0.00 0.00 -0.41 -0.04 -0.30 0.00 8 1 0.00 0.00 0.15 0.00 0.00 0.55 0.24 -0.18 0.01 9 1 0.00 0.00 -0.55 0.00 0.00 -0.15 0.28 0.11 -0.01 10 1 0.00 0.00 0.40 0.00 0.00 -0.40 0.04 0.30 0.00 11 1 0.00 0.00 0.15 0.00 0.00 0.55 -0.24 0.18 0.00 12 1 0.00 0.00 -0.55 0.00 0.00 -0.14 -0.28 -0.12 0.00 13 14 15 A A A Frequencies -- 1055.6638 1080.4194 1081.0419 Red. masses -- 1.1936 1.7512 1.7490 Frc consts -- 0.7837 1.2044 1.2043 IR Inten -- 0.0001 2.8622 2.8721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.12 0.00 -0.09 -0.02 0.00 2 6 0.00 0.00 0.05 -0.08 -0.05 0.00 0.08 -0.09 0.00 3 6 0.00 0.00 -0.05 0.10 -0.02 0.00 0.06 0.09 0.00 4 6 0.00 0.00 0.05 -0.01 0.12 0.00 -0.09 -0.02 0.00 5 6 0.00 0.00 -0.05 -0.08 -0.05 0.00 0.08 -0.09 0.00 6 6 0.00 0.00 0.05 0.10 -0.02 0.00 0.06 0.09 0.00 7 1 0.00 0.00 0.40 -0.12 0.14 0.00 -0.52 0.03 0.00 8 1 0.00 0.00 -0.40 -0.34 -0.39 0.00 0.02 -0.19 0.00 9 1 0.00 0.00 0.40 0.23 -0.32 0.00 -0.06 0.39 0.00 10 1 0.00 0.00 -0.41 -0.12 0.14 0.00 -0.52 0.03 0.00 11 1 0.00 0.00 0.41 -0.34 -0.39 0.00 0.01 -0.19 0.00 12 1 0.00 0.00 -0.40 0.23 -0.32 0.00 -0.06 0.39 0.00 16 17 18 A A A Frequencies -- 1203.4980 1222.8170 1223.1388 Red. masses -- 1.1345 1.1443 1.1447 Frc consts -- 0.9682 1.0081 1.0090 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.05 -0.01 0.00 -0.04 0.01 0.00 2 6 0.03 0.04 0.00 0.01 0.01 0.00 0.04 0.05 0.00 3 6 0.02 -0.04 0.00 0.02 -0.06 0.00 0.01 -0.02 0.00 4 6 -0.04 0.01 0.00 -0.05 0.01 0.00 0.04 0.00 0.00 5 6 0.03 0.03 0.00 -0.01 -0.01 0.00 -0.04 -0.05 0.00 6 6 0.02 -0.04 0.00 -0.02 0.06 0.00 -0.01 0.02 0.00 7 1 -0.40 0.05 0.00 0.41 -0.05 0.00 -0.40 0.05 0.00 8 1 0.25 0.32 0.00 0.09 0.11 0.00 0.34 0.44 0.00 9 1 0.16 -0.38 0.00 0.21 -0.51 0.00 0.06 -0.14 0.00 10 1 -0.40 0.05 0.00 -0.40 0.05 0.00 0.40 -0.05 0.00 11 1 0.25 0.32 0.00 -0.08 -0.11 0.00 -0.34 -0.44 0.00 12 1 0.16 -0.37 0.00 -0.21 0.51 0.00 -0.06 0.14 0.00 19 20 21 A A A Frequencies -- 1372.5443 1404.4021 1539.5432 Red. masses -- 5.1513 1.2503 1.9451 Frc consts -- 5.7177 1.4529 2.7163 IR Inten -- 0.0000 0.0000 6.7782 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.03 0.00 -0.06 0.01 0.00 0.01 -0.09 0.00 2 6 -0.15 -0.20 0.00 -0.04 -0.05 0.00 0.11 0.09 0.00 3 6 -0.10 0.23 0.00 0.02 -0.06 0.00 -0.10 0.08 0.00 4 6 0.25 -0.03 0.00 0.06 -0.01 0.00 0.02 -0.09 0.00 5 6 -0.15 -0.20 0.00 0.04 0.05 0.00 0.11 0.09 0.00 6 6 -0.10 0.23 0.00 -0.02 0.06 0.00 -0.09 0.08 0.00 7 1 -0.32 0.04 0.00 0.40 -0.05 0.00 -0.11 -0.10 0.00 8 1 0.20 0.26 0.00 0.24 0.32 0.00 -0.28 -0.43 0.00 9 1 0.12 -0.30 0.00 -0.16 0.37 0.00 0.09 -0.41 0.00 10 1 -0.32 0.04 0.00 -0.40 0.05 0.00 -0.11 -0.10 0.00 11 1 0.19 0.26 0.00 -0.24 -0.32 0.00 -0.28 -0.43 0.00 12 1 0.12 -0.30 0.00 0.16 -0.37 0.00 0.09 -0.41 0.00 22 23 24 A A A Frequencies -- 1540.0537 1663.3127 1663.6290 Red. masses -- 1.9473 5.0439 5.0469 Frc consts -- 2.7212 8.2218 8.2298 IR Inten -- 6.7490 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.31 -0.06 0.00 0.06 0.13 0.00 2 6 -0.04 0.09 0.00 -0.18 -0.01 0.00 -0.14 -0.27 0.00 3 6 -0.03 -0.11 0.00 0.18 -0.14 0.00 -0.02 0.27 0.00 4 6 0.14 0.00 0.00 -0.31 0.06 0.00 -0.06 -0.13 0.00 5 6 -0.04 0.09 0.00 0.18 0.01 0.00 0.14 0.27 0.00 6 6 -0.03 -0.11 0.00 -0.18 0.14 0.00 0.02 -0.27 0.00 7 1 -0.53 0.09 0.00 -0.43 0.03 0.00 -0.04 0.17 0.00 8 1 -0.19 -0.08 0.00 -0.02 0.22 0.00 0.29 0.28 0.00 9 1 -0.21 0.29 0.00 0.01 0.29 0.00 0.22 -0.27 0.00 10 1 -0.53 0.09 0.00 0.42 -0.03 0.00 0.04 -0.17 0.00 11 1 -0.19 -0.08 0.00 0.02 -0.22 0.00 -0.29 -0.28 0.00 12 1 -0.21 0.29 0.00 -0.01 -0.30 0.00 -0.22 0.27 0.00 25 26 27 A A A Frequencies -- 3049.5887 3059.5356 3059.9100 Red. masses -- 1.0828 1.0876 1.0876 Frc consts -- 5.9331 5.9983 5.9998 IR Inten -- 0.0051 0.0294 0.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.05 0.00 2 6 -0.03 0.02 0.00 0.04 -0.03 0.00 -0.01 0.01 0.00 3 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 4 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 0.05 0.00 5 6 -0.03 0.02 0.00 -0.04 0.03 0.00 0.01 -0.01 0.00 6 6 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 0.00 7 1 0.05 0.38 0.00 -0.02 -0.17 0.00 0.07 0.55 0.00 8 1 0.32 -0.24 0.00 -0.44 0.34 0.00 0.12 -0.09 0.00 9 1 -0.38 -0.16 0.00 0.38 0.16 0.00 0.38 0.16 0.00 10 1 0.05 0.42 0.00 0.02 0.16 0.00 -0.07 -0.54 0.00 11 1 0.34 -0.26 0.00 0.45 -0.34 0.00 -0.09 0.07 0.00 12 1 -0.37 -0.15 0.00 -0.34 -0.14 0.00 -0.40 -0.17 0.00 28 29 30 A A A Frequencies -- 3076.1805 3076.4842 3087.5470 Red. masses -- 1.0963 1.0963 1.1010 Frc consts -- 6.1123 6.1134 6.1841 IR Inten -- 51.6040 51.5445 0.0475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 0.00 2 6 0.04 -0.03 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 3 6 0.02 0.01 0.00 0.04 0.01 0.00 -0.03 -0.01 0.00 4 6 -0.01 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 5 6 0.04 -0.03 0.00 -0.01 0.00 0.00 0.03 -0.02 0.00 6 6 0.03 0.01 0.00 0.04 0.01 0.00 0.04 0.01 0.00 7 1 0.04 0.24 0.00 -0.06 -0.51 0.00 -0.05 -0.42 0.00 8 1 -0.46 0.35 0.00 0.03 -0.01 0.00 0.33 -0.25 0.00 9 1 -0.29 -0.13 0.00 -0.44 -0.18 0.00 0.37 0.15 0.00 10 1 0.04 0.25 0.00 -0.07 -0.53 0.00 0.05 0.39 0.00 11 1 -0.45 0.34 0.00 0.05 -0.03 0.00 -0.31 0.24 0.00 12 1 -0.32 -0.14 0.00 -0.43 -0.18 0.00 -0.38 -0.16 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 -- 317.36931 317.38611 634.75539 X 0.99863 0.05231 0.00002 Y -0.05231 0.99863 0.00000 Z -0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27291 0.27290 0.13645 Rotational constants (GHZ): 5.68656 5.68626 2.84321 Zero-point vibrational energy 262890.4 (Joules/Mol) 62.83232 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 606.87 607.02 900.82 901.10 1032.68 (Kelvin) 1103.82 1320.96 1321.80 1461.56 1464.78 1465.37 1470.85 1518.86 1554.48 1555.38 1731.56 1759.36 1759.82 1974.78 2020.62 2215.06 2215.79 2393.13 2393.59 4387.67 4401.98 4402.52 4425.93 4426.37 4442.29 Zero-point correction= 0.100130 (Hartree/Particle) Thermal correction to Energy= 0.104423 Thermal correction to Enthalpy= 0.105367 Thermal correction to Gibbs Free Energy= 0.072703 Sum of electronic and zero-point Energies= -232.157392 Sum of electronic and thermal Energies= -232.153099 Sum of electronic and thermal Enthalpies= -232.152154 Sum of electronic and thermal Free Energies= -232.184819 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.527 16.575 68.748 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.661 Vibrational 63.749 10.613 4.108 Vibration 1 0.784 1.423 0.886 Vibration 2 0.784 1.423 0.886 Q Log10(Q) Ln(Q) Total Bot 0.362310D-33 -33.440919 -77.000562 Total V=0 0.412515D+13 12.615439 29.048123 Vib (Bot) 0.147695D-45 -45.830634 -105.528935 Vib (Bot) 1 0.415718D+00 -0.381201 -0.877747 Vib (Bot) 2 0.415585D+00 -0.381340 -0.878067 Vib (V=0) 0.168161D+01 0.225724 0.519749 Vib (V=0) 1 0.115025D+01 0.060791 0.139977 Vib (V=0) 2 0.115016D+01 0.060759 0.139903 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.905161D+05 4.956726 11.413283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004783755 -0.008464113 -0.000014735 2 6 0.004730231 -0.008579565 0.000121066 3 6 0.009697372 0.000381787 -0.000048243 4 6 0.005137997 0.008191704 0.000032801 5 6 -0.005011651 0.008431965 0.000011897 6 6 -0.009741057 0.000111300 -0.000055567 7 1 0.004342861 0.007507933 0.000001326 8 1 -0.004324996 0.007533392 -0.000045569 9 1 -0.008720114 -0.000011728 -0.000007804 10 1 -0.004394997 -0.007531793 -0.000016845 11 1 0.004399225 -0.007569738 0.000015676 12 1 0.008668884 -0.000001144 0.000005998 ------------------------------------------------------------------- Cartesian Forces: Max 0.009741057 RMS 0.005333104 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 --- 0.01646 0.01647 0.03504 0.03520 0.05366 Eigenvalues --- 0.05370 0.05681 0.06639 0.06645 0.08394 Eigenvalues --- 0.08410 0.10275 0.10279 0.17426 0.18505 Eigenvalues --- 0.19408 0.19420 0.20170 0.28376 0.37705 Eigenvalues --- 0.37714 0.64464 0.64478 0.83185 0.89823 Eigenvalues --- 0.99025 1.08341 1.08443 1.28105 1.28173 Angle between quadratic step and forces= 42.17 degrees. Linear search not attempted -- first point. TrRot= -0.000027 0.000014 -0.000087 -0.000002 -0.000023 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.20439 -0.00478 0.00000 -0.00121 -0.00122 5.20317 Y1 4.19778 -0.00846 0.00000 -0.00228 -0.00228 4.19549 Z1 0.00000 -0.00001 0.00000 0.00002 0.00006 0.00006 X2 7.84086 0.00473 0.00000 0.00106 0.00105 7.84191 Y2 4.19778 -0.00858 0.00000 -0.00226 -0.00228 4.19550 Z2 0.00000 0.00012 0.00000 0.00078 0.00088 0.00088 X3 9.15902 0.00970 0.00000 0.00251 0.00251 9.16153 Y3 6.48010 0.00038 0.00000 0.00042 0.00040 6.48050 Z3 0.00000 -0.00005 0.00000 -0.00027 -0.00015 -0.00015 X4 7.84064 0.00514 0.00000 0.00157 0.00157 7.84222 Y4 8.76385 0.00819 0.00000 0.00188 0.00187 8.76571 Z4 -0.00227 0.00003 0.00000 0.00018 0.00028 -0.00199 X5 5.20481 -0.00501 0.00000 -0.00132 -0.00132 5.20348 Y5 8.76370 0.00843 0.00000 0.00201 0.00201 8.76570 Z5 -0.00317 0.00001 0.00000 0.00033 0.00037 -0.00280 X6 3.88653 -0.00974 0.00000 -0.00266 -0.00267 3.88387 Y6 6.48052 0.00011 0.00000 0.00017 0.00017 6.48069 Z6 -0.00129 -0.00006 0.00000 -0.00050 -0.00050 -0.00179 X7 4.16550 0.00434 0.00000 0.01186 0.01184 4.17734 Y7 2.39816 0.00751 0.00000 0.02027 0.02027 2.41842 Z7 0.00085 0.00000 0.00000 0.00003 0.00004 0.00089 X8 8.87928 -0.00432 0.00000 -0.01158 -0.01160 8.86769 Y8 2.39779 0.00753 0.00000 0.02060 0.02058 2.41837 Z8 0.00248 -0.00005 0.00000 -0.00017 -0.00005 0.00243 X9 11.23711 -0.00872 0.00000 -0.02370 -0.02370 11.21341 Y9 6.48025 -0.00001 0.00000 0.00001 -0.00002 6.48023 Z9 0.00120 -0.00001 0.00000 -0.00078 -0.00061 0.00059 X10 8.88037 -0.00439 0.00000 -0.01229 -0.01228 8.86809 Y10 10.56314 -0.00753 0.00000 -0.02037 -0.02039 10.54275 Z10 -0.00238 -0.00002 0.00000 -0.00043 -0.00031 -0.00268 X11 4.16523 0.00440 0.00000 0.01242 0.01243 4.17766 Y11 10.56325 -0.00757 0.00000 -0.02046 -0.02046 10.54279 Z11 -0.00497 0.00002 0.00000 0.00072 0.00073 -0.00424 X12 1.80858 0.00867 0.00000 0.02340 0.02339 1.83197 Y12 6.48087 0.00000 0.00000 0.00012 0.00013 6.48100 Z12 -0.00163 0.00001 0.00000 -0.00070 -0.00074 -0.00237 Item Value Threshold Converged? Maximum Force 0.009741 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.023702 0.001800 NO RMS Displacement 0.009716 0.001200 NO Predicted change in Energy=-6.912684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RB3LYP|6-31G(d,p)|C6H6|EMW15|17-Ma y-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Be nzene frequency||0,1|C,2.7540455,2.22136772,0.|C,4.1492055,2.22136772, 0.|C,4.8467435,3.42911872,0.|C,4.1490895,4.63762772,-0.001199|C,2.7542 645,4.63754972,-0.001678|C,2.0566635,3.42934372,-0.000682|H,2.2042865, 1.26905072,0.00045|H,4.6987135,1.26885472,0.001315|H,5.9464235,3.42919 872,0.000634|H,4.6992895,5.58977072,-0.001258|H,2.2041425,5.58983072,- 0.002631|H,0.9570595,3.42952672,-0.000862||Version=EM64W-G09RevD.01|St ate=1-A|HF=-232.2575218|RMSD=5.720e-009|RMSF=5.333e-003|ZeroPoint=0.10 01297|Thermal=0.1044233|Dipole=-0.0000261,-0.0000621,0.0002451|DipoleD 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0384316,0.00004486,-0.00002276,0.02897895||0.00478376,0.00846411,0.000 01474,-0.00473023,0.00857957,-0.00012107,-0.00969737,-0.00038179,0.000 04824,-0.00513800,-0.00819170,-0.00003280,0.00501165,-0.00843197,-0.00 001190,0.00974106,-0.00011130,0.00005557,-0.00434286,-0.00750793,-0.00 000133,0.00432500,-0.00753339,0.00004557,0.00872011,0.00001173,0.00000 780,0.00439500,0.00753179,0.00001685,-0.00439922,0.00756974,-0.0000156 8,-0.00866888,0.00000114,-0.00000600|||@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 13:33:39 2018.