Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6152. 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 09-May-2018 ****************************************** %chk=H:\3rdYearLab\Inorganic Comp\AS_BENZENE_OPT_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 optimisation 6-31g -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84003 -1.11531 -0.00001 H 1.4936 -1.98307 -0.00005 C 1.38596 0.16983 0.00001 H 2.46426 0.30186 0.00005 C 0.54592 1.28512 0. H 0.97066 2.285 0.00001 C -0.84006 1.11529 -0.00002 H -1.4936 1.98307 -0.00007 C -1.38596 -0.1698 0.00002 H -2.46426 -0.30186 0.00007 C -0.54589 -1.28513 0. H -0.97066 -2.285 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840032 -1.115306 -0.000014 2 1 0 1.493599 -1.983067 -0.000048 3 6 0 1.385958 0.169829 0.000014 4 1 0 2.464257 0.301864 0.000047 5 6 0 0.545923 1.285121 0.000004 6 1 0 0.970660 2.285002 0.000010 7 6 0 -0.840059 1.115286 -0.000021 8 1 0 -1.493599 1.983067 -0.000066 9 6 0 -1.385962 -0.169796 0.000020 10 1 0 -2.464257 -0.301860 0.000065 11 6 0 -0.545892 -1.285134 -0.000003 12 1 0 -0.970657 -2.285003 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086351 0.000000 3 C 1.396283 2.155585 0.000000 4 H 2.155569 2.482556 1.086353 0.000000 5 C 2.418378 3.402814 1.396258 2.155644 0.000000 6 H 3.402816 4.299986 2.155558 2.482674 1.086353 7 C 2.792534 3.878885 2.418479 3.402963 1.396349 8 H 3.878885 4.965236 3.402893 4.300124 2.155639 9 C 2.418479 3.402914 2.792648 3.879001 2.418463 10 H 3.402943 4.300126 3.879001 4.965353 3.402895 11 C 1.396290 2.155605 2.418463 3.402875 2.792538 12 H 2.155640 2.482685 3.402916 4.300060 3.878892 6 7 8 9 10 6 H 0.000000 7 C 2.155676 0.000000 8 H 2.482687 1.086351 0.000000 9 C 3.402896 1.396226 2.155552 0.000000 10 H 4.300059 2.155533 2.482553 1.086352 0.000000 11 C 3.878892 2.418378 3.402835 1.396315 2.155679 12 H 4.965245 3.402796 4.299987 2.155592 2.482679 11 12 11 C 0.000000 12 H 1.086353 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 0.838286 1.116619 0.000014 2 1 0 1.490495 1.985401 0.000048 3 6 0 1.386222 -0.167661 -0.000014 4 1 0 2.464726 -0.298009 -0.000047 5 6 0 0.547932 -1.284265 -0.000004 6 1 0 0.974233 -2.283481 -0.000010 7 6 0 -0.838314 -1.116599 0.000021 8 1 0 -1.490495 -1.985401 0.000066 9 6 0 -1.386226 0.167628 -0.000020 10 1 0 -2.464726 0.298005 -0.000065 11 6 0 -0.547902 1.284279 0.000003 12 1 0 -0.974230 2.283482 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6901104 5.6895589 2.8449173 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 203.2459991064 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) = -232.258195377 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.10769596D+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 4.53D+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 1.00D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 9.56D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.00D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.52D-08 5.21D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.08D-11 9.29D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.48D-15 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 208 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 -10.18772 -10.18772 -10.18717 -10.18717 Alpha occ. eigenvalues -- -10.18690 -0.84673 -0.74002 -0.74000 -0.59737 Alpha occ. eigenvalues -- -0.59735 -0.51788 -0.45816 -0.43853 -0.41654 Alpha occ. eigenvalues -- -0.41652 -0.35995 -0.33960 -0.33960 -0.24692 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00265 0.09108 0.14508 0.14509 Alpha virt. eigenvalues -- 0.16185 0.18179 0.18181 0.19064 0.30066 Alpha virt. eigenvalues -- 0.30068 0.31816 0.31817 0.46727 0.52703 Alpha virt. eigenvalues -- 0.54820 0.55043 0.56106 0.59186 0.60117 Alpha virt. eigenvalues -- 0.60120 0.60152 0.60154 0.62461 0.62464 Alpha virt. eigenvalues -- 0.66710 0.66711 0.74248 0.81972 0.81973 Alpha virt. eigenvalues -- 0.82616 0.84414 0.84415 0.92452 0.93695 Alpha virt. eigenvalues -- 0.93697 0.95835 1.07890 1.07893 1.12949 Alpha virt. eigenvalues -- 1.12958 1.20169 1.26173 1.30042 1.40666 Alpha virt. eigenvalues -- 1.40668 1.42835 1.42836 1.43144 1.43148 Alpha virt. eigenvalues -- 1.74989 1.75780 1.81462 1.88189 1.92334 Alpha virt. eigenvalues -- 1.92338 1.96903 1.96906 1.97797 1.97802 Alpha virt. eigenvalues -- 2.02382 2.07403 2.07408 2.29638 2.29643 Alpha virt. eigenvalues -- 2.35631 2.35634 2.36674 2.41074 2.41472 Alpha virt. eigenvalues -- 2.41472 2.44333 2.44334 2.49443 2.49445 Alpha virt. eigenvalues -- 2.52555 2.59354 2.60000 2.60003 2.65770 Alpha virt. eigenvalues -- 2.77149 2.81107 2.81111 3.04877 3.04878 Alpha virt. eigenvalues -- 3.19230 3.23462 3.24750 3.24751 3.39411 Alpha virt. eigenvalues -- 3.50856 3.50857 3.95220 4.13040 4.16186 Alpha virt. eigenvalues -- 4.16189 4.43896 4.43898 4.83059 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18799 -10.18772 -10.18772 -10.18717 -10.18717 1 1 C 1S 0.40472 0.28039 -0.49953 -0.30412 -0.48628 2 2S 0.01972 0.01389 -0.02475 -0.01530 -0.02446 3 2PX 0.00008 0.00021 0.00012 0.00022 0.00000 4 2PY 0.00011 -0.00016 -0.00009 -0.00004 0.00020 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00253 -0.00281 0.00504 0.00611 0.00979 7 3PX -0.00021 -0.00092 -0.00082 -0.00183 -0.00070 8 3PY -0.00028 0.00095 0.00014 -0.00035 -0.00223 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00398 -0.00273 0.00478 0.00258 0.00434 11 4YY -0.00395 -0.00265 0.00479 0.00279 0.00424 12 4ZZ -0.00406 -0.00272 0.00485 0.00288 0.00461 13 4XY 0.00006 0.00002 -0.00006 -0.00001 0.00006 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 H 1S -0.00020 -0.00014 0.00025 0.00016 0.00026 17 2S 0.00089 0.00042 -0.00074 -0.00026 -0.00042 18 3PX 0.00002 0.00002 -0.00006 -0.00004 -0.00012 19 3PY 0.00003 0.00005 -0.00007 -0.00010 -0.00013 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 C 1S 0.40476 -0.29169 -0.49295 -0.27008 0.50599 22 2S 0.01972 -0.01445 -0.02443 -0.01359 0.02546 23 2PX 0.00014 -0.00003 0.00002 0.00011 -0.00015 24 2PY -0.00002 -0.00026 0.00015 0.00019 0.00013 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00253 0.00292 0.00498 0.00543 -0.01019 27 3PX -0.00035 -0.00006 -0.00047 -0.00137 0.00219 28 3PY 0.00004 0.00131 -0.00071 -0.00115 -0.00096 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00391 0.00278 0.00468 0.00238 -0.00451 31 4YY -0.00402 0.00281 0.00477 0.00239 -0.00442 32 4ZZ -0.00406 0.00283 0.00479 0.00256 -0.00480 33 4XY -0.00002 0.00004 -0.00001 -0.00012 -0.00005 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00020 0.00015 0.00025 0.00014 -0.00027 37 2S 0.00089 -0.00043 -0.00073 -0.00023 0.00044 38 3PX 0.00003 -0.00005 -0.00009 -0.00009 0.00018 39 3PY 0.00000 0.00002 0.00000 0.00004 -0.00001 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 C 1S 0.40591 -0.57359 0.00641 0.57246 -0.01975 42 2S 0.01978 -0.02843 0.00032 0.02880 -0.00099 43 2PX 0.00005 0.00000 0.00028 -0.00008 -0.00021 44 2PY -0.00013 0.00000 0.00012 0.00017 -0.00010 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00256 0.00581 -0.00006 -0.01153 0.00040 47 3PX -0.00014 -0.00019 -0.00138 0.00107 0.00132 48 3PY 0.00032 0.00041 -0.00059 -0.00237 0.00066 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.00401 0.00553 -0.00009 -0.00502 0.00026 51 4YY -0.00394 0.00546 -0.00003 -0.00508 0.00009 52 4ZZ -0.00407 0.00557 -0.00006 -0.00543 0.00019 53 4XY -0.00005 0.00004 0.00003 0.00003 -0.00009 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00020 0.00029 0.00000 -0.00030 0.00001 57 2S 0.00089 -0.00084 0.00001 0.00049 -0.00002 58 3PX 0.00001 -0.00004 -0.00001 0.00008 -0.00003 59 3PY -0.00003 0.00010 -0.00001 -0.00019 -0.00001 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 C 1S 0.40482 -0.28015 0.49963 -0.30400 -0.48639 62 2S 0.01973 -0.01388 0.02476 -0.01529 -0.02447 63 2PX -0.00008 0.00021 0.00012 -0.00022 0.00000 64 2PY -0.00011 -0.00016 -0.00009 0.00004 -0.00020 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00254 0.00281 -0.00505 0.00611 0.00979 67 3PX 0.00021 -0.00092 -0.00082 0.00183 0.00070 68 3PY 0.00028 0.00095 0.00014 0.00035 0.00223 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00398 0.00273 -0.00478 0.00258 0.00434 71 4YY -0.00395 0.00265 -0.00479 0.00279 0.00424 72 4ZZ -0.00406 0.00272 -0.00485 0.00288 0.00461 73 4XY 0.00006 -0.00002 0.00006 -0.00001 0.00006 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 8 H 1S -0.00020 0.00014 -0.00025 0.00016 0.00026 77 2S 0.00089 -0.00041 0.00074 -0.00026 -0.00042 78 3PX -0.00002 0.00002 -0.00006 0.00004 0.00012 79 3PY -0.00003 0.00005 -0.00007 0.00010 0.00013 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 C 1S 0.40477 0.29161 0.49299 -0.26980 0.50615 82 2S 0.01972 0.01445 0.02443 -0.01357 0.02546 83 2PX -0.00014 -0.00003 0.00002 -0.00011 0.00015 84 2PY 0.00002 -0.00026 0.00015 -0.00019 -0.00013 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00253 -0.00292 -0.00498 0.00542 -0.01019 87 3PX 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0.00000 -0.00003 81 9 C 1S 0.00679 -0.12218 -0.02905 0.02536 0.01410 82 2S 0.23169 -0.26852 0.25089 -0.27737 -0.15422 83 2PX 0.14563 -0.00023 -0.29321 0.38178 0.22512 84 2PY -0.16122 -0.00003 0.03536 -0.09164 0.05444 85 2PZ 0.00001 0.00000 -0.00001 0.00002 0.00001 86 3S -0.65474 6.88587 0.26931 -0.24468 -0.13625 87 3PX 0.11944 3.62766 -0.17701 0.33654 0.19177 88 3PY 0.30521 -0.43891 0.02196 -0.05714 0.00654 89 3PZ -0.00001 0.00011 -0.00001 0.00002 0.00001 90 4XX 0.02087 -0.01790 0.31226 -0.41924 -0.22349 91 4YY 0.11705 0.48955 -0.18109 0.24257 0.12525 92 4ZZ 0.01853 -0.57039 -0.16480 0.17110 0.09515 93 4XY -0.39019 0.07207 -0.07002 0.07313 0.08610 94 4XZ 0.00001 0.00004 0.00003 -0.00004 -0.00003 95 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00001 96 10 H 1S 0.03861 0.01989 -0.32039 0.41265 0.22951 97 2S 0.11035 0.60434 -0.28383 0.39740 0.22103 98 3PX -0.02938 -0.25717 -0.56703 0.70599 0.38813 99 3PY -0.25187 0.03123 0.06844 -0.06926 -0.07604 100 3PZ 0.00001 0.00000 -0.00002 0.00002 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120 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 116 117 118 119 120 116 12 H 1S 0.22179 117 2S 0.12067 0.17049 118 3PX 0.00000 0.00000 0.00019 119 3PY 0.00000 0.00000 0.00000 0.00047 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71314 3 2PX 0.75561 4 2PY 0.75119 5 2PZ 0.56284 6 3S 0.50821 7 3PX 0.18267 8 3PY 0.19660 9 3PZ 0.42622 10 4XX -0.00063 11 4YY -0.00052 12 4ZZ -0.02442 13 4XY 0.01337 14 4XZ 0.00466 15 4YZ 0.00354 16 2 H 1S 0.53861 17 2S 0.36407 18 3PX 0.00419 19 3PY 0.00593 20 3PZ 0.00274 21 3 C 1S 1.99192 22 2S 0.71313 23 2PX 0.74569 24 2PY 0.76112 25 2PZ 0.56283 26 3S 0.50824 27 3PX 0.21392 28 3PY 0.16540 29 3PZ 0.42623 30 4XX 0.00077 31 4YY 0.00040 32 4ZZ -0.02442 33 4XY 0.01105 34 4XZ 0.00215 35 4YZ 0.00604 36 4 H 1S 0.53861 37 2S 0.36407 38 3PX 0.00809 39 3PY 0.00204 40 3PZ 0.00274 41 5 C 1S 1.99192 42 2S 0.71313 43 2PX 0.75888 44 2PY 0.74791 45 2PZ 0.56283 46 3S 0.50827 47 3PX 0.17236 48 3PY 0.20695 49 3PZ 0.42622 50 4XX -0.00017 51 4YY 0.00010 52 4ZZ -0.02442 53 4XY 0.01230 54 4XZ 0.00548 55 4YZ 0.00271 56 6 H 1S 0.53861 57 2S 0.36408 58 3PX 0.00291 59 3PY 0.00722 60 3PZ 0.00274 61 7 C 1S 1.99192 62 2S 0.71314 63 2PX 0.75560 64 2PY 0.75121 65 2PZ 0.56284 66 3S 0.50821 67 3PX 0.18268 68 3PY 0.19659 69 3PZ 0.42622 70 4XX -0.00063 71 4YY -0.00052 72 4ZZ -0.02442 73 4XY 0.01337 74 4XZ 0.00466 75 4YZ 0.00354 76 8 H 1S 0.53861 77 2S 0.36407 78 3PX 0.00419 79 3PY 0.00593 80 3PZ 0.00274 81 9 C 1S 1.99192 82 2S 0.71313 83 2PX 0.74569 84 2PY 0.76113 85 2PZ 0.56283 86 3S 0.50824 87 3PX 0.21392 88 3PY 0.16540 89 3PZ 0.42623 90 4XX 0.00077 91 4YY 0.00040 92 4ZZ -0.02442 93 4XY 0.01105 94 4XZ 0.00215 95 4YZ 0.00604 96 10 H 1S 0.53861 97 2S 0.36407 98 3PX 0.00809 99 3PY 0.00204 100 3PZ 0.00274 101 11 C 1S 1.99192 102 2S 0.71313 103 2PX 0.75890 104 2PY 0.74790 105 2PZ 0.56283 106 3S 0.50827 107 3PX 0.17235 108 3PY 0.20696 109 3PZ 0.42622 110 4XX -0.00017 111 4YY 0.00009 112 4ZZ -0.02442 113 4XY 0.01230 114 4XZ 0.00548 115 4YZ 0.00271 116 12 H 1S 0.53861 117 2S 0.36408 118 3PX 0.00291 119 3PY 0.00722 120 3PZ 0.00274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803230 0.368520 0.549485 -0.042223 -0.035818 0.004824 2 H 0.368520 0.634501 -0.042230 -0.006448 0.004825 -0.000189 3 C 0.549485 -0.042230 4.803281 0.368531 0.549513 -0.042228 4 H -0.042223 -0.006448 0.368531 0.634476 -0.042224 -0.006448 5 C -0.035818 0.004825 0.549513 -0.042224 4.803332 0.368528 6 H 0.004824 -0.000189 -0.042228 -0.006448 0.368528 0.634486 7 C -0.040499 0.000600 -0.035817 0.004823 0.549443 -0.042220 8 H 0.000600 0.000015 0.004823 -0.000189 -0.042230 -0.006445 9 C -0.035817 0.004823 -0.040487 0.000599 -0.035813 0.004823 10 H 0.004823 -0.000189 0.000599 0.000015 0.004824 -0.000189 11 C 0.549490 -0.042230 -0.035813 0.004824 -0.040507 0.000600 12 H -0.042221 -0.006446 0.004823 -0.000189 0.000600 0.000015 7 8 9 10 11 12 1 C -0.040499 0.000600 -0.035817 0.004823 0.549490 -0.042221 2 H 0.000600 0.000015 0.004823 -0.000189 -0.042230 -0.006446 3 C -0.035817 0.004823 -0.040487 0.000599 -0.035813 0.004823 4 H 0.004823 -0.000189 0.000599 0.000015 0.004824 -0.000189 5 C 0.549443 -0.042230 -0.035813 0.004824 -0.040507 0.000600 6 H -0.042220 -0.006445 0.004823 -0.000189 0.000600 0.000015 7 C 4.803230 0.368520 0.549531 -0.042224 -0.035818 0.004824 8 H 0.368520 0.634501 -0.042230 -0.006449 0.004825 -0.000189 9 C 0.549531 -0.042230 4.803281 0.368531 0.549466 -0.042227 10 H -0.042224 -0.006449 0.368531 0.634476 -0.042224 -0.006447 11 C -0.035818 0.004825 0.549466 -0.042224 4.803332 0.368528 12 H 0.004824 -0.000189 -0.042227 -0.006447 0.368528 0.634486 Mulliken charges: 1 1 C -0.084393 2 H 0.084449 3 C -0.084480 4 H 0.084453 5 C -0.084472 6 H 0.084444 7 C -0.084393 8 H 0.084449 9 C -0.084480 10 H 0.084453 11 C -0.084472 12 H 0.084444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000056 3 C -0.000027 5 C -0.000028 7 C 0.000055 9 C -0.000027 11 C -0.000028 APT charges: 1 1 C -0.015277 2 H 0.015193 3 C -0.015191 4 H 0.015222 5 C -0.015157 6 H 0.015209 7 C -0.015277 8 H 0.015194 9 C -0.015191 10 H 0.015222 11 C -0.015157 12 H 0.015209 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000083 3 C 0.000031 5 C 0.000052 7 C -0.000083 9 C 0.000031 11 C 0.000052 Electronic spatial extent (au): = 458.1494 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= -31.4727 YY= -31.4738 ZZ= -38.5342 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3542 YY= 2.3531 ZZ= -4.7073 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0003 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0002 XXZ= -0.0003 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7360 YYYY= -270.7225 ZZZZ= -39.9032 XXXY= 0.0013 XXXZ= 0.0002 YYYX= -0.0009 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2439 XXZZ= -60.4276 YYZZ= -60.4234 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0001 N-N= 2.032459991064D+02 E-N=-9.438605655284D+02 KE= 2.299429163182D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187989 15.870337 2 O -10.187724 15.875493 3 O -10.187723 15.875489 4 O -10.187172 15.885372 5 O -10.187170 15.885372 6 O -10.186905 15.893487 7 O -0.846735 1.490385 8 O -0.740024 1.605370 9 O -0.740002 1.605329 10 O -0.597367 1.464458 11 O -0.597353 1.464436 12 O -0.517877 0.936660 13 O -0.458159 1.301762 14 O -0.438528 1.446410 15 O -0.416539 1.211806 16 O -0.416516 1.211848 17 O -0.359953 0.932355 18 O -0.339601 1.389995 19 O -0.339595 1.390010 20 O -0.246919 1.117533 21 O -0.246899 1.117551 22 V 0.002640 1.352474 23 V 0.002654 1.352467 24 V 0.091078 0.909056 25 V 0.145080 0.956957 26 V 0.145091 0.956972 27 V 0.161851 1.640329 28 V 0.181794 1.212802 29 V 0.181809 1.212744 30 V 0.190638 1.131941 31 V 0.300660 1.473190 32 V 0.300678 1.473084 33 V 0.318163 1.525594 34 V 0.318170 1.525528 35 V 0.467272 1.459025 36 V 0.527031 1.993634 37 V 0.548200 2.907566 38 V 0.550428 1.681261 39 V 0.561062 1.936179 40 V 0.591864 1.506266 41 V 0.601168 2.488479 42 V 0.601201 2.488664 43 V 0.601518 2.040130 44 V 0.601540 2.040136 45 V 0.624615 1.981745 46 V 0.624644 1.981832 47 V 0.667096 2.202949 48 V 0.667106 2.202969 49 V 0.742475 2.250185 50 V 0.819720 2.601350 51 V 0.819735 2.601357 52 V 0.826161 2.918825 53 V 0.844143 2.381312 54 V 0.844153 2.381350 55 V 0.924518 2.492986 56 V 0.936951 2.434327 57 V 0.936969 2.434324 58 V 0.958355 2.938945 59 V 1.078898 2.075149 60 V 1.078933 2.075221 61 V 1.129492 2.258323 62 V 1.129582 2.258379 63 V 1.201686 2.357847 64 V 1.261727 2.396421 65 V 1.300415 2.363384 66 V 1.406660 2.491255 67 V 1.406681 2.491263 68 V 1.428347 2.555509 69 V 1.428360 2.555538 70 V 1.431439 2.478792 71 V 1.431478 2.478799 72 V 1.749890 2.893755 73 V 1.757796 3.068542 74 V 1.814620 3.087762 75 V 1.881885 2.983389 76 V 1.923338 3.299083 77 V 1.923383 3.299155 78 V 1.969027 3.307533 79 V 1.969059 3.307544 80 V 1.977965 3.022467 81 V 1.978016 3.022517 82 V 2.023823 2.965961 83 V 2.074031 3.347291 84 V 2.074085 3.347359 85 V 2.296385 3.515353 86 V 2.296431 3.515415 87 V 2.356310 3.484236 88 V 2.356336 3.484247 89 V 2.366744 3.251462 90 V 2.410735 3.271810 91 V 2.414715 3.342568 92 V 2.414718 3.342564 93 V 2.443327 3.813407 94 V 2.443345 3.813449 95 V 2.494433 4.090893 96 V 2.494446 4.090951 97 V 2.525554 3.848407 98 V 2.593539 3.752847 99 V 2.600001 3.593934 100 V 2.600025 3.593983 101 V 2.657699 3.925950 102 V 2.771491 3.825891 103 V 2.811066 4.248947 104 V 2.811108 4.249008 105 V 3.048766 4.436848 106 V 3.048778 4.436860 107 V 3.192303 5.012517 108 V 3.234616 4.847813 109 V 3.247498 4.867642 110 V 3.247509 4.867656 111 V 3.394108 4.945667 112 V 3.508560 5.395913 113 V 3.508575 5.395986 114 V 3.952200 5.924396 115 V 4.130397 10.116344 116 V 4.161864 10.149587 117 V 4.161887 10.149635 118 V 4.438960 9.908902 119 V 4.438982 9.908816 120 V 4.830591 10.081613 Total kinetic energy from orbitals= 2.299429163182D+02 Exact polarizability: 71.791 0.000 71.790 0.000 0.000 21.425 Approx polarizability: 119.447 0.000 119.443 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 optimisation 6-31g 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 -10.04028 2 C 1 S Val( 2S) 0.96405 -0.16556 3 C 1 S Ryd( 3S) 0.00055 1.21818 4 C 1 S Ryd( 4S) 0.00003 4.03453 5 C 1 px Val( 2p) 1.11301 -0.03626 6 C 1 px Ryd( 3p) 0.00466 0.85186 7 C 1 py Val( 2p) 1.15064 -0.04162 8 C 1 py Ryd( 3p) 0.00490 0.97144 9 C 1 pz Val( 2p) 0.99845 -0.09666 10 C 1 pz Ryd( 3p) 0.00061 0.62619 11 C 1 dxy Ryd( 3d) 0.00075 2.57443 12 C 1 dxz Ryd( 3d) 0.00044 1.93599 13 C 1 dyz Ryd( 3d) 0.00038 1.92318 14 C 1 dx2y2 Ryd( 3d) 0.00062 2.46679 15 C 1 dz2 Ryd( 3d) 0.00037 2.35755 16 H 2 S Val( 1S) 0.75998 0.09806 17 H 2 S Ryd( 2S) 0.00083 0.57234 18 H 2 px Ryd( 2p) 0.00019 2.71658 19 H 2 py Ryd( 2p) 0.00029 2.85299 20 H 2 pz Ryd( 2p) 0.00012 2.23637 21 C 3 S Cor( 1S) 1.99910 -10.04028 22 C 3 S Val( 2S) 0.96405 -0.16555 23 C 3 S Ryd( 3S) 0.00055 1.21839 24 C 3 S Ryd( 4S) 0.00003 4.03431 25 C 3 px Val( 2p) 1.19730 -0.04828 26 C 3 px Ryd( 3p) 0.00521 1.11967 27 C 3 py Val( 2p) 1.06638 -0.02961 28 C 3 py Ryd( 3p) 0.00436 0.70356 29 C 3 pz Val( 2p) 0.99846 -0.09667 30 C 3 pz Ryd( 3p) 0.00061 0.62617 31 C 3 dxy Ryd( 3d) 0.00062 2.46412 32 C 3 dxz Ryd( 3d) 0.00030 1.90733 33 C 3 dyz Ryd( 3d) 0.00051 1.95186 34 C 3 dx2y2 Ryd( 3d) 0.00075 2.57713 35 C 3 dz2 Ryd( 3d) 0.00037 2.35758 36 H 4 S Val( 1S) 0.75998 0.09805 37 H 4 S Ryd( 2S) 0.00083 0.57232 38 H 4 px Ryd( 2p) 0.00041 3.02208 39 H 4 py Ryd( 2p) 0.00007 2.54747 40 H 4 pz Ryd( 2p) 0.00012 2.23637 41 C 5 S Cor( 1S) 1.99910 -10.04029 42 C 5 S Val( 2S) 0.96406 -0.16557 43 C 5 S Ryd( 3S) 0.00055 1.21821 44 C 5 S Ryd( 4S) 0.00003 4.03450 45 C 5 px Val( 2p) 1.08517 -0.03229 46 C 5 px Ryd( 3p) 0.00448 0.76342 47 C 5 py Val( 2p) 1.17847 -0.04560 48 C 5 py Ryd( 3p) 0.00509 1.05985 49 C 5 pz Val( 2p) 0.99845 -0.09667 50 C 5 pz Ryd( 3p) 0.00061 0.62618 51 C 5 dxy Ryd( 3d) 0.00069 2.52329 52 C 5 dxz Ryd( 3d) 0.00048 1.94544 53 C 5 dyz Ryd( 3d) 0.00033 1.91372 54 C 5 dx2y2 Ryd( 3d) 0.00068 2.51789 55 C 5 dz2 Ryd( 3d) 0.00037 2.35754 56 H 6 S Val( 1S) 0.75998 0.09805 57 H 6 S Ryd( 2S) 0.00083 0.57233 58 H 6 px Ryd( 2p) 0.00012 2.61569 59 H 6 py Ryd( 2p) 0.00036 2.95387 60 H 6 pz Ryd( 2p) 0.00012 2.23637 61 C 7 S Cor( 1S) 1.99910 -10.04028 62 C 7 S Val( 2S) 0.96405 -0.16556 63 C 7 S Ryd( 3S) 0.00055 1.21818 64 C 7 S Ryd( 4S) 0.00003 4.03453 65 C 7 px Val( 2p) 1.11299 -0.03626 66 C 7 px Ryd( 3p) 0.00466 0.85186 67 C 7 py Val( 2p) 1.15066 -0.04162 68 C 7 py Ryd( 3p) 0.00491 0.97144 69 C 7 pz Val( 2p) 0.99845 -0.09666 70 C 7 pz Ryd( 3p) 0.00061 0.62619 71 C 7 dxy Ryd( 3d) 0.00075 2.57442 72 C 7 dxz Ryd( 3d) 0.00044 1.93596 73 C 7 dyz Ryd( 3d) 0.00038 1.92321 74 C 7 dx2y2 Ryd( 3d) 0.00062 2.46680 75 C 7 dz2 Ryd( 3d) 0.00037 2.35755 76 H 8 S Val( 1S) 0.75998 0.09806 77 H 8 S Ryd( 2S) 0.00083 0.57234 78 H 8 px Ryd( 2p) 0.00019 2.71657 79 H 8 py Ryd( 2p) 0.00029 2.85300 80 H 8 pz Ryd( 2p) 0.00012 2.23637 81 C 9 S Cor( 1S) 1.99910 -10.04028 82 C 9 S Val( 2S) 0.96405 -0.16555 83 C 9 S Ryd( 3S) 0.00055 1.21839 84 C 9 S Ryd( 4S) 0.00003 4.03430 85 C 9 px Val( 2p) 1.19729 -0.04828 86 C 9 px Ryd( 3p) 0.00521 1.11967 87 C 9 py Val( 2p) 1.06638 -0.02961 88 C 9 py Ryd( 3p) 0.00436 0.70356 89 C 9 pz Val( 2p) 0.99846 -0.09667 90 C 9 pz Ryd( 3p) 0.00061 0.62617 91 C 9 dxy Ryd( 3d) 0.00062 2.46412 92 C 9 dxz Ryd( 3d) 0.00030 1.90732 93 C 9 dyz Ryd( 3d) 0.00051 1.95187 94 C 9 dx2y2 Ryd( 3d) 0.00075 2.57712 95 C 9 dz2 Ryd( 3d) 0.00037 2.35758 96 H 10 S Val( 1S) 0.75998 0.09805 97 H 10 S Ryd( 2S) 0.00083 0.57232 98 H 10 px Ryd( 2p) 0.00041 3.02208 99 H 10 py Ryd( 2p) 0.00007 2.54747 100 H 10 pz Ryd( 2p) 0.00012 2.23637 101 C 11 S Cor( 1S) 1.99910 -10.04029 102 C 11 S Val( 2S) 0.96406 -0.16556 103 C 11 S Ryd( 3S) 0.00055 1.21821 104 C 11 S Ryd( 4S) 0.00003 4.03450 105 C 11 px Val( 2p) 1.08519 -0.03229 106 C 11 px Ryd( 3p) 0.00448 0.76342 107 C 11 py Val( 2p) 1.17846 -0.04559 108 C 11 py Ryd( 3p) 0.00508 1.05985 109 C 11 pz Val( 2p) 0.99845 -0.09667 110 C 11 pz Ryd( 3p) 0.00061 0.62618 111 C 11 dxy Ryd( 3d) 0.00069 2.52330 112 C 11 dxz Ryd( 3d) 0.00048 1.94546 113 C 11 dyz Ryd( 3d) 0.00033 1.91370 114 C 11 dx2y2 Ryd( 3d) 0.00068 2.51788 115 C 11 dz2 Ryd( 3d) 0.00037 2.35754 116 H 12 S Val( 1S) 0.75998 0.09805 117 H 12 S Ryd( 2S) 0.00083 0.57233 118 H 12 px Ryd( 2p) 0.00012 2.61570 119 H 12 py Ryd( 2p) 0.00036 2.95386 120 H 12 pz Ryd( 2p) 0.00012 2.23637 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23857 1.99910 4.22616 0.01331 6.23857 H 2 0.23858 0.00000 0.75998 0.00144 0.76142 C 3 -0.23860 1.99910 4.22618 0.01331 6.23860 H 4 0.23859 0.00000 0.75998 0.00144 0.76141 C 5 -0.23858 1.99910 4.22616 0.01331 6.23858 H 6 0.23858 0.00000 0.75998 0.00144 0.76142 C 7 -0.23857 1.99910 4.22616 0.01331 6.23857 H 8 0.23858 0.00000 0.75998 0.00144 0.76142 C 9 -0.23860 1.99910 4.22618 0.01331 6.23860 H 10 0.23859 0.00000 0.75998 0.00144 0.76141 C 11 -0.23858 1.99910 4.22616 0.01331 6.23858 H 12 0.23858 0.00000 0.75998 0.00144 0.76142 ======================================================================= * 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) H 2 1S( 0.76) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 4 1S( 0.76) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 6 1S( 0.76) C 7 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 8 1S( 0.76) C 9 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 10 1S( 0.76) C 11 [core]2S( 0.96)2p( 3.26)3p( 0.01) 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 40.77442 1.22558 6 15 0 0 0 3 0.44 8(2) 1.60 40.77409 1.22591 6 15 0 0 0 3 0.44 9(3) 1.60 40.10810 1.89190 6 14 0 1 1 3 0.44 10(4) 1.60 40.77442 1.22558 6 15 0 0 0 3 0.44 11(1) 1.50 40.77442 1.22558 6 15 0 0 0 3 0.44 12(2) 1.50 40.77409 1.22591 6 15 0 0 0 3 0.44 13(3) 1.50 40.10810 1.89190 6 14 0 1 1 3 0.44 14(4) 1.50 40.77442 1.22558 6 15 0 0 0 3 0.44 15(1) 1.60 40.77442 1.22558 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 28.77978 ( 95.933% of 30) ================== ============================ Total Lewis 40.77442 ( 97.082% of 42) ----------------------------------------------------- Valence non-Lewis 1.16564 ( 2.775% of 42) Rydberg non-Lewis 0.05994 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22558 ( 2.918% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98306) BD ( 1) C 1 - H 2 ( 62.04%) 0.7876* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.5036 -0.0088 0.6709 -0.0117 0.0000 0.0000 0.0160 0.0000 0.0000 -0.0046 -0.0105 ( 37.96%) 0.6161* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0137 -0.0182 0.0000 2. (1.98097) BD ( 1) C 1 - C 3 ( 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 0.3343 0.0356 -0.7311 -0.0026 0.0000 0.0000 -0.0109 0.0000 0.0000 -0.0125 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.2964 0.0228 0.7473 0.0275 0.0000 0.0000 -0.0130 0.0000 0.0000 -0.0103 -0.0109 3. (1.98098) BD ( 1) C 1 - C 11 ( 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 -0.7954 -0.0124 0.1169 0.0335 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0164 -0.0109 ( 50.00%) 0.7071* C 11 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.8003 0.0200 -0.0761 0.0296 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0157 -0.0109 4. (1.66518) BD ( 2) C 1 - C 11 ( 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 -0.0179 -0.0078 0.0000 0.0000 ( 50.00%) 0.7071* C 11 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 0.0155 -0.0118 0.0000 0.0000 5. (1.98305) BD ( 1) C 3 - H 4 ( 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 0.8328 -0.0145 -0.1007 0.0018 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0162 -0.0105 ( 37.96%) 0.6161* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0226 0.0027 0.0000 6. (1.98098) BD ( 1) C 3 - C 5 ( 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 -0.4660 0.0156 -0.6551 -0.0321 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0031 -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 0.4990 0.0352 0.6303 -0.0060 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0061 -0.0109 7. (1.66520) BD ( 2) C 3 - C 5 ( 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 -0.0180 -0.0075 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 0.0022 0.0194 0.0000 0.0000 8. (1.98306) BD ( 1) C 5 - H 6 ( 62.04%) 0.7876* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.3292 0.0057 0.7716 -0.0135 0.0000 0.0000 0.0120 0.0000 0.0000 0.0115 0.0105 ( 37.96%) 0.6161* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0089 -0.0209 0.0000 9. (1.98097) BD ( 1) C 5 - C 7 ( 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 -0.8003 -0.0200 0.0761 -0.0296 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0157 -0.0109 ( 50.00%) 0.7071* C 7 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.7954 0.0124 -0.1169 -0.0335 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0164 -0.0109 10. (1.98306) BD ( 1) C 7 - H 8 ( 62.04%) 0.7876* C 7 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.5036 -0.0088 0.6709 -0.0117 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0046 0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0137 -0.0182 0.0000 11. (1.98098) BD ( 1) C 7 - C 9 ( 50.00%) 0.7071* C 7 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.3343 -0.0356 0.7311 0.0026 0.0000 0.0000 -0.0109 0.0000 0.0000 -0.0125 -0.0109 ( 50.00%) 0.7071* C 9 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.2964 -0.0228 -0.7473 -0.0275 0.0000 0.0000 -0.0130 0.0000 0.0000 -0.0103 -0.0109 12. (1.66521) BD ( 2) C 7 - C 9 ( 50.00%) 0.7071* C 7 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 0.0025 0.0193 0.0000 0.0000 ( 50.00%) 0.7071* C 9 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 0.0157 -0.0116 0.0000 0.0000 13. (1.98305) BD ( 1) C 9 - H 10 ( 62.04%) 0.7877* C 9 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.8328 -0.0145 -0.1007 0.0018 0.0000 0.0000 0.0040 0.0000 0.0000 -0.0162 0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0226 0.0027 0.0000 14. (1.98097) BD ( 1) C 9 - C 11 ( 50.00%) 0.7071* C 9 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.4660 -0.0156 0.6551 0.0321 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0031 -0.0109 ( 50.00%) 0.7071* C 11 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.4990 -0.0352 -0.6304 0.0060 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0061 -0.0109 15. (1.98306) BD ( 1) C 11 - H 12 ( 62.04%) 0.7876* C 11 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.3292 0.0057 0.7716 -0.0135 0.0000 0.0000 -0.0120 0.0000 0.0000 -0.0115 -0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0089 -0.0209 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 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99911) CR ( 1) C 3 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 18. (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 19. (1.99911) CR ( 1) C 7 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 20. (1.99911) CR ( 1) C 9 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 21. (1.99911) CR ( 1) C 11 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. (0.00483) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.26( 7.03%) 0.0000 -0.0135 0.0633 0.0115 0.0181 0.5773 0.0241 0.7689 0.0000 0.0000 -0.2530 0.0000 0.0000 0.0736 0.0305 23. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0316 0.7927 0.0237 -0.5951 0.0000 0.0000 0.0352 0.0000 0.0000 0.1211 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.60%)d61.59( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1261 0.0000 0.8192 -0.5593 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.0921 -0.3453 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 -0.0120 -0.0103 -0.0160 -0.0136 0.0000 0.0000 0.1718 0.0000 0.0000 -0.0500 0.0361 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.13( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 29. (0.00001) RY*( 8) C 1 s( 6.74%)p 1.06( 7.12%)d12.78( 86.14%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 31. (0.00000) RY*(10) C 1 s( 41.14%)p 0.00( 0.03%)d 1.43( 58.83%) 32. (0.00083) RY*( 1) H 2 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0048 -0.0063 0.0000 33. (0.00012) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 34. (0.00006) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00001) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 36. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0300 0.9545 -0.0036 -0.1154 0.0000 0.0000 0.0628 0.0000 0.0000 -0.2559 0.0305 37. (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 -0.0047 0.1190 -0.0392 0.9841 0.0000 0.0000 0.1225 0.0000 0.0000 0.0301 0.0000 38. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.59%)d61.73( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1260 0.0000 0.1632 0.9785 0.0000 0.0000 39. (0.00040) RY*( 4) C 3 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 -0.3130 0.1724 0.0000 0.0000 40. (0.00023) RY*( 5) C 3 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 0.0024 0.0020 0.0000 0.0000 -0.0426 0.0000 0.0000 0.1738 0.0361 41. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.15( 98.36%) 42. (0.00005) RY*( 7) C 3 s( 55.13%)p 0.01( 0.29%)d 0.81( 44.58%) 43. (0.00001) RY*( 8) C 3 s( 16.70%)p 0.38( 6.33%)d 4.61( 76.97%) 44. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 45. (0.00001) RY*(10) C 3 s( 31.18%)p 0.03( 0.82%)d 2.18( 68.00%) 46. (0.00083) RY*( 1) H 4 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0079 0.0010 0.0000 47. (0.00012) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 48. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00001) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 50. (0.00483) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.26( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0118 0.3772 -0.0277 -0.8844 0.0000 0.0000 0.1902 0.0000 0.0000 0.1823 0.0306 51. (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 -0.0363 0.9118 -0.0155 0.3889 0.0000 -0.0001 -0.0872 0.0000 0.0000 0.0911 0.0000 52. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.61%)d61.17( 98.39%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1265 0.0000 0.8939 0.4300 0.0000 0.0000 53. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2534 0.2522 0.0000 0.0000 54. (0.00023) RY*( 5) C 5 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1066 -0.0079 -0.0067 0.0184 0.0157 0.0000 0.0000 -0.1293 0.0001 0.0000 -0.1236 0.0362 55. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.13( 98.36%) 56. (0.00005) RY*( 7) C 5 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 57. (0.00001) RY*( 8) C 5 s( 6.73%)p 1.06( 7.12%)d12.79( 86.15%) 58. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 59. (0.00001) RY*(10) C 5 s( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 60. (0.00083) RY*( 1) H 6 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0030 0.0073 0.0000 61. (0.00012) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 62. (0.00006) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 64. (0.00483) RY*( 1) C 7 s( 0.43%)p99.99( 92.53%)d16.26( 7.03%) 0.0000 -0.0135 0.0633 0.0115 -0.0181 -0.5772 -0.0241 -0.7689 0.0000 0.0000 -0.2530 0.0000 0.0000 0.0736 0.0305 65. (0.00273) RY*( 2) C 7 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0001 0.0000 -0.0315 0.7927 0.0237 -0.5951 0.0000 0.0000 -0.0351 0.0000 0.0000 -0.1211 0.0000 66. (0.00061) RY*( 3) C 7 s( 0.00%)p 1.00( 1.62%)d60.86( 98.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1268 0.0000 0.7655 -0.6307 0.0000 0.0000 67. (0.00040) RY*( 4) C 7 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 0.3065 0.1843 0.0000 0.0000 68. (0.00023) RY*( 5) C 7 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1066 0.0120 0.0102 0.0160 0.0137 0.0000 -0.0001 0.1719 -0.0001 0.0000 -0.0498 0.0361 69. (0.00010) RY*( 6) C 7 s( 0.00%)p 1.00( 1.64%)d60.13( 98.36%) 70. (0.00005) RY*( 7) C 7 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 71. (0.00001) RY*( 8) C 7 s( 6.74%)p 1.06( 7.12%)d12.78( 86.14%) 72. (0.00000) RY*( 9) C 7 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 73. (0.00000) RY*(10) C 7 s( 41.14%)p 0.00( 0.03%)d 1.43( 58.83%) 74. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0047 0.0064 0.0000 75. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 76. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 77. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 78. (0.00482) RY*( 1) C 9 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0300 -0.9545 0.0036 0.1155 0.0000 0.0000 0.0628 0.0000 0.0000 -0.2559 0.0305 79. (0.00273) RY*( 2) C 9 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0001 0.0000 -0.0047 0.1190 -0.0392 0.9841 0.0000 0.0000 -0.1225 0.0000 0.0000 -0.0300 0.0000 80. (0.00061) RY*( 3) C 9 s( 0.00%)p 1.00( 1.62%)d60.88( 98.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1268 0.0000 0.0746 0.9891 0.0000 0.0000 81. (0.00040) RY*( 4) C 9 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 0.3451 0.0937 0.0000 0.0000 82. (0.00023) RY*( 5) C 9 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1066 0.0199 0.0168 -0.0024 -0.0021 0.0000 0.0001 -0.0424 0.0001 0.0000 0.1739 0.0361 83. (0.00010) RY*( 6) C 9 s( 0.00%)p 1.00( 1.64%)d60.15( 98.36%) 84. (0.00005) RY*( 7) C 9 s( 55.13%)p 0.01( 0.29%)d 0.81( 44.58%) 85. (0.00001) RY*( 8) C 9 s( 16.69%)p 0.38( 6.33%)d 4.61( 76.98%) 86. (0.00000) RY*( 9) C 9 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 87. (0.00001) RY*(10) C 9 s( 31.18%)p 0.03( 0.82%)d 2.18( 68.00%) 88. (0.00083) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0078 -0.0011 0.0000 89. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 92. (0.00483) RY*( 1) C 11 s( 0.43%)p99.99( 92.53%)d16.26( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0118 -0.3773 0.0277 0.8843 0.0000 0.0000 0.1902 0.0000 0.0000 0.1823 0.0306 93. (0.00273) RY*( 2) C 11 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0363 0.9117 -0.0155 0.3890 0.0000 0.0001 0.0873 0.0000 0.0000 -0.0910 0.0000 94. (0.00061) RY*( 3) C 11 s( 0.00%)p 1.00( 1.61%)d61.09( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1266 0.0000 0.9290 0.3478 0.0000 0.0000 95. (0.00040) RY*( 4) C 11 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0081 0.9339 0.0000 0.0066 -0.3575 0.0000 0.0000 96. (0.00023) RY*( 5) C 11 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1066 0.0079 0.0068 -0.0184 -0.0157 0.0000 0.0000 -0.1292 -0.0001 0.0000 -0.1237 0.0361 97. (0.00010) RY*( 6) C 11 s( 0.00%)p 1.00( 1.64%)d60.13( 98.36%) 98. (0.00005) RY*( 7) C 11 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 99. (0.00001) RY*( 8) C 11 s( 6.73%)p 1.06( 7.12%)d12.79( 86.15%) 100. (0.00000) RY*( 9) C 11 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 101. (0.00001) RY*(10) C 11 s( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 102. (0.00083) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0031 -0.0073 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. (0.01225) BD*( 1) C 1 - H 2 ( 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 -0.5036 0.0088 -0.6709 0.0117 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0046 0.0105 ( 62.04%) -0.7876* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0137 0.0182 0.0000 107. (0.01575) BD*( 1) C 1 - C 3 ( 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 0.3343 0.0356 -0.7311 -0.0026 0.0000 0.0000 -0.0109 0.0000 0.0000 -0.0125 -0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.2964 0.0228 0.7473 0.0275 0.0000 0.0000 -0.0130 0.0000 0.0000 -0.0103 -0.0109 108. (0.01575) BD*( 1) C 1 - C 11 ( 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 -0.7954 -0.0124 0.1169 0.0335 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0164 -0.0109 ( 50.00%) -0.7071* C 11 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.8003 0.0200 -0.0761 0.0296 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0157 -0.0109 109. (0.33255) BD*( 2) C 1 - C 11 ( 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 -0.0179 -0.0078 0.0000 0.0000 ( 50.00%) -0.7071* C 11 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 0.0155 -0.0118 0.0000 0.0000 110. (0.01225) BD*( 1) C 3 - H 4 ( 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 -0.8328 0.0145 0.1007 -0.0018 0.0000 0.0000 0.0040 0.0000 0.0000 -0.0162 0.0105 ( 62.04%) -0.7877* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0226 -0.0027 0.0000 111. (0.01575) BD*( 1) C 3 - C 5 ( 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 0.4660 -0.0156 0.6551 0.0321 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0031 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 -0.4990 -0.0352 -0.6303 0.0060 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0061 0.0109 112. (0.33254) BD*( 2) C 3 - C 5 ( 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 0.0180 0.0075 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 -0.0022 -0.0194 0.0000 0.0000 113. (0.01225) BD*( 1) C 5 - H 6 ( 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 0.3292 -0.0057 -0.7716 0.0135 0.0000 0.0000 -0.0120 0.0000 0.0000 -0.0115 -0.0105 ( 62.04%) -0.7876* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0089 0.0209 0.0000 114. (0.01575) BD*( 1) C 5 - C 7 ( 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 0.8003 0.0200 -0.0761 0.0296 0.0000 0.0000 0.0054 0.0000 0.0000 -0.0157 0.0109 ( 50.00%) -0.7071* C 7 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.7954 -0.0124 0.1169 0.0335 0.0000 0.0000 0.0025 0.0000 0.0000 -0.0164 0.0109 115. (0.01225) BD*( 1) C 7 - H 8 ( 37.96%) 0.6161* C 7 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.5036 0.0088 -0.6709 0.0117 0.0000 0.0000 0.0160 0.0000 0.0000 -0.0046 -0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0137 0.0182 0.0000 116. (0.01575) BD*( 1) C 7 - C 9 ( 50.00%) 0.7071* C 7 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.3343 -0.0356 0.7311 0.0026 0.0000 0.0000 -0.0109 0.0000 0.0000 -0.0125 -0.0109 ( 50.00%) -0.7071* C 9 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.2964 -0.0228 -0.7473 -0.0275 0.0000 0.0000 -0.0130 0.0000 0.0000 -0.0103 -0.0109 117. (0.33252) BD*( 2) C 7 - C 9 ( 50.00%) 0.7071* C 7 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 0.0025 0.0193 0.0000 0.0000 ( 50.00%) -0.7071* C 9 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 0.0157 -0.0116 0.0000 0.0000 118. (0.01225) BD*( 1) C 9 - H 10 ( 37.96%) 0.6161* C 9 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.8328 0.0145 0.1007 -0.0018 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0162 -0.0105 ( 62.04%) -0.7877* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0226 -0.0027 0.0000 119. (0.01575) BD*( 1) C 9 - C 11 ( 50.00%) 0.7071* C 9 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.4660 0.0156 -0.6551 -0.0321 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0031 0.0109 ( 50.00%) -0.7071* C 11 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.4990 0.0352 0.6304 -0.0060 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0061 0.0109 120. (0.01225) BD*( 1) C 11 - H 12 ( 37.96%) 0.6161* C 11 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.3292 -0.0057 -0.7716 0.0135 0.0000 0.0000 0.0120 0.0000 0.0000 0.0115 0.0105 ( 62.04%) -0.7876* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0089 0.0209 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 ======================================================================================== 2. BD ( 1) C 1 - C 3 90.0 293.1 90.0 296.8 3.7 90.0 109.5 3.7 3. BD ( 1) C 1 - C 11 90.0 173.1 90.0 169.5 3.7 90.0 356.8 3.7 4. BD ( 2) C 1 - C 11 90.0 173.1 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) C 3 - C 5 90.0 233.1 90.0 236.8 3.7 90.0 49.5 3.7 7. BD ( 2) C 3 - C 5 90.0 233.1 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 5 - C 7 90.0 173.1 90.0 176.8 3.7 90.0 349.5 3.7 11. BD ( 1) C 7 - C 9 90.0 113.1 90.0 116.8 3.7 90.0 289.5 3.7 12. BD ( 2) C 7 - C 9 90.0 113.1 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 9 - C 11 90.0 53.1 90.0 56.8 3.7 90.0 229.5 3.7 109. BD*( 2) C 1 - C 11 90.0 173.1 0.0 0.0 90.0 0.0 0.0 90.0 112. BD*( 2) C 3 - C 5 90.0 233.1 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) C 7 - C 9 90.0 113.1 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 - H 2 / 36. RY*( 1) C 3 1.11 1.79 0.040 1. BD ( 1) C 1 - H 2 / 92. RY*( 1) C 11 1.11 1.79 0.040 1. BD ( 1) C 1 - H 2 /107. BD*( 1) C 1 - C 3 0.78 1.10 0.026 1. BD ( 1) C 1 - H 2 /108. BD*( 1) C 1 - C 11 0.78 1.10 0.026 1. BD ( 1) C 1 - H 2 /111. BD*( 1) C 3 - C 5 3.56 1.10 0.056 1. BD ( 1) C 1 - H 2 /119. BD*( 1) C 9 - C 11 3.56 1.10 0.056 2. BD ( 1) C 1 - C 3 / 50. RY*( 1) C 5 0.72 1.96 0.034 2. BD ( 1) C 1 - C 3 / 51. RY*( 2) C 5 1.41 1.40 0.040 2. BD ( 1) C 1 - C 3 / 92. RY*( 1) C 11 0.72 1.96 0.034 2. BD ( 1) C 1 - C 3 / 93. RY*( 2) C 11 1.41 1.40 0.040 2. BD ( 1) C 1 - C 3 /106. BD*( 1) C 1 - H 2 1.13 1.17 0.032 2. BD ( 1) C 1 - C 3 /108. BD*( 1) C 1 - C 11 2.50 1.27 0.050 2. BD ( 1) C 1 - C 3 /110. BD*( 1) C 3 - H 4 1.13 1.17 0.032 2. BD ( 1) C 1 - C 3 /111. BD*( 1) C 3 - C 5 2.50 1.27 0.050 2. BD ( 1) C 1 - C 3 /113. BD*( 1) C 5 - H 6 2.32 1.17 0.046 2. BD ( 1) C 1 - C 3 /120. BD*( 1) C 11 - H 12 2.31 1.17 0.046 3. BD ( 1) C 1 - C 11 / 36. RY*( 1) C 3 0.72 1.96 0.034 3. BD ( 1) C 1 - C 11 / 37. RY*( 2) C 3 1.41 1.40 0.040 3. BD ( 1) C 1 - C 11 / 78. RY*( 1) C 9 0.72 1.96 0.034 3. BD ( 1) C 1 - C 11 / 79. RY*( 2) C 9 1.41 1.40 0.040 3. BD ( 1) C 1 - C 11 /106. BD*( 1) C 1 - H 2 1.13 1.17 0.032 3. BD ( 1) C 1 - C 11 /107. BD*( 1) C 1 - C 3 2.50 1.27 0.050 3. BD ( 1) C 1 - C 11 /110. BD*( 1) C 3 - H 4 2.31 1.17 0.046 3. BD ( 1) C 1 - C 11 /118. BD*( 1) C 9 - H 10 2.31 1.17 0.046 3. BD ( 1) C 1 - C 11 /119. BD*( 1) C 9 - C 11 2.49 1.27 0.050 3. BD ( 1) C 1 - C 11 /120. BD*( 1) C 11 - H 12 1.13 1.17 0.032 4. BD ( 2) C 1 - C 11 / 39. RY*( 4) C 3 1.48 1.00 0.038 4. BD ( 2) C 1 - C 11 / 81. RY*( 4) C 9 1.48 1.00 0.038 4. BD ( 2) C 1 - C 11 /112. BD*( 2) C 3 - C 5 20.43 0.28 0.068 4. BD ( 2) C 1 - C 11 /117. BD*( 2) C 7 - C 9 20.42 0.28 0.068 5. BD ( 1) C 3 - H 4 / 22. RY*( 1) C 1 1.11 1.79 0.040 5. BD ( 1) C 3 - H 4 / 50. RY*( 1) C 5 1.11 1.79 0.040 5. BD ( 1) C 3 - H 4 /107. BD*( 1) C 1 - C 3 0.78 1.10 0.026 5. BD ( 1) C 3 - H 4 /108. BD*( 1) C 1 - C 11 3.56 1.10 0.056 5. BD ( 1) C 3 - H 4 /111. BD*( 1) C 3 - C 5 0.78 1.10 0.026 5. BD ( 1) C 3 - H 4 /114. BD*( 1) C 5 - C 7 3.56 1.10 0.056 6. BD ( 1) C 3 - C 5 / 22. RY*( 1) C 1 0.72 1.96 0.034 6. BD ( 1) C 3 - C 5 / 23. RY*( 2) C 1 1.41 1.40 0.040 6. BD ( 1) C 3 - C 5 / 64. RY*( 1) C 7 0.72 1.96 0.034 6. BD ( 1) C 3 - C 5 / 65. RY*( 2) C 7 1.41 1.40 0.040 6. BD ( 1) C 3 - C 5 /106. BD*( 1) C 1 - H 2 2.32 1.17 0.046 6. BD ( 1) C 3 - C 5 /107. BD*( 1) C 1 - C 3 2.50 1.27 0.050 6. BD ( 1) C 3 - C 5 /110. BD*( 1) C 3 - H 4 1.13 1.17 0.032 6. BD ( 1) C 3 - C 5 /113. BD*( 1) C 5 - H 6 1.13 1.17 0.032 6. BD ( 1) C 3 - C 5 /114. BD*( 1) C 5 - C 7 2.49 1.27 0.050 6. BD ( 1) C 3 - C 5 /115. BD*( 1) C 7 - H 8 2.31 1.17 0.046 7. BD ( 2) C 3 - C 5 / 25. RY*( 4) C 1 1.48 1.00 0.038 7. BD ( 2) C 3 - C 5 / 67. RY*( 4) C 7 1.48 1.00 0.038 7. BD ( 2) C 3 - C 5 /109. BD*( 2) C 1 - C 11 20.43 0.28 0.068 7. BD ( 2) C 3 - C 5 /117. BD*( 2) C 7 - C 9 20.42 0.28 0.068 8. BD ( 1) C 5 - H 6 / 36. RY*( 1) C 3 1.11 1.79 0.040 8. BD ( 1) C 5 - H 6 / 64. RY*( 1) C 7 1.11 1.79 0.040 8. BD ( 1) C 5 - H 6 /107. BD*( 1) C 1 - C 3 3.56 1.10 0.056 8. BD ( 1) C 5 - H 6 /111. BD*( 1) C 3 - C 5 0.78 1.10 0.026 8. BD ( 1) C 5 - H 6 /114. BD*( 1) C 5 - C 7 0.78 1.10 0.026 8. BD ( 1) C 5 - H 6 /116. BD*( 1) C 7 - C 9 3.56 1.10 0.056 9. BD ( 1) C 5 - C 7 / 36. RY*( 1) C 3 0.72 1.96 0.034 9. BD ( 1) C 5 - C 7 / 37. RY*( 2) C 3 1.41 1.40 0.040 9. BD ( 1) C 5 - C 7 / 78. RY*( 1) C 9 0.72 1.96 0.034 9. BD ( 1) C 5 - C 7 / 79. RY*( 2) C 9 1.41 1.40 0.040 9. BD ( 1) C 5 - C 7 /110. BD*( 1) C 3 - H 4 2.32 1.17 0.047 9. BD ( 1) C 5 - C 7 /111. BD*( 1) C 3 - C 5 2.49 1.27 0.050 9. BD ( 1) C 5 - C 7 /113. BD*( 1) C 5 - H 6 1.13 1.17 0.032 9. BD ( 1) C 5 - C 7 /115. BD*( 1) C 7 - H 8 1.13 1.17 0.032 9. BD ( 1) C 5 - C 7 /116. BD*( 1) C 7 - C 9 2.50 1.27 0.050 9. BD ( 1) C 5 - C 7 /118. BD*( 1) C 9 - H 10 2.32 1.17 0.046 10. BD ( 1) C 7 - H 8 / 50. RY*( 1) C 5 1.11 1.79 0.040 10. BD ( 1) C 7 - H 8 / 78. RY*( 1) C 9 1.11 1.79 0.040 10. BD ( 1) C 7 - H 8 /111. BD*( 1) C 3 - C 5 3.56 1.10 0.056 10. BD ( 1) C 7 - H 8 /114. BD*( 1) C 5 - C 7 0.78 1.10 0.026 10. BD ( 1) C 7 - H 8 /116. BD*( 1) C 7 - C 9 0.78 1.10 0.026 10. BD ( 1) C 7 - H 8 /119. BD*( 1) C 9 - C 11 3.56 1.10 0.056 11. BD ( 1) C 7 - C 9 / 50. RY*( 1) C 5 0.72 1.96 0.034 11. BD ( 1) C 7 - C 9 / 51. RY*( 2) C 5 1.41 1.40 0.040 11. BD ( 1) C 7 - C 9 / 92. RY*( 1) C 11 0.72 1.96 0.034 11. BD ( 1) C 7 - C 9 / 93. RY*( 2) C 11 1.41 1.40 0.040 11. BD ( 1) C 7 - C 9 /113. BD*( 1) C 5 - H 6 2.31 1.17 0.046 11. BD ( 1) C 7 - C 9 /114. BD*( 1) C 5 - C 7 2.49 1.27 0.050 11. BD ( 1) C 7 - C 9 /115. BD*( 1) C 7 - H 8 1.13 1.17 0.032 11. BD ( 1) C 7 - C 9 /118. BD*( 1) C 9 - H 10 1.13 1.17 0.032 11. BD ( 1) C 7 - C 9 /119. BD*( 1) C 9 - C 11 2.50 1.27 0.050 11. BD ( 1) C 7 - C 9 /120. BD*( 1) C 11 - H 12 2.31 1.17 0.046 12. BD ( 2) C 7 - C 9 / 53. RY*( 4) C 5 1.48 1.00 0.038 12. BD ( 2) C 7 - C 9 / 95. RY*( 4) C 11 1.48 1.00 0.038 12. BD ( 2) C 7 - C 9 /109. BD*( 2) C 1 - C 11 20.43 0.28 0.068 12. BD ( 2) C 7 - C 9 /112. BD*( 2) C 3 - C 5 20.42 0.28 0.068 13. BD ( 1) C 9 - H 10 / 64. RY*( 1) C 7 1.11 1.79 0.040 13. BD ( 1) C 9 - H 10 / 92. RY*( 1) C 11 1.11 1.79 0.040 13. BD ( 1) C 9 - H 10 /108. BD*( 1) C 1 - C 11 3.56 1.10 0.056 13. BD ( 1) C 9 - H 10 /114. BD*( 1) C 5 - C 7 3.56 1.10 0.056 13. BD ( 1) C 9 - H 10 /116. BD*( 1) C 7 - C 9 0.78 1.10 0.026 13. BD ( 1) C 9 - H 10 /119. BD*( 1) C 9 - C 11 0.78 1.10 0.026 14. BD ( 1) C 9 - C 11 / 22. RY*( 1) C 1 0.72 1.96 0.034 14. BD ( 1) C 9 - C 11 / 23. RY*( 2) C 1 1.41 1.40 0.040 14. BD ( 1) C 9 - C 11 / 64. RY*( 1) C 7 0.72 1.96 0.034 14. BD ( 1) C 9 - C 11 / 65. RY*( 2) C 7 1.41 1.40 0.040 14. BD ( 1) C 9 - C 11 /106. BD*( 1) C 1 - H 2 2.31 1.17 0.046 14. BD ( 1) C 9 - C 11 /108. BD*( 1) C 1 - C 11 2.49 1.27 0.050 14. BD ( 1) C 9 - C 11 /115. BD*( 1) C 7 - H 8 2.32 1.17 0.047 14. BD ( 1) C 9 - C 11 /116. BD*( 1) C 7 - C 9 2.50 1.27 0.050 14. BD ( 1) C 9 - C 11 /118. BD*( 1) C 9 - H 10 1.13 1.17 0.032 14. BD ( 1) C 9 - C 11 /120. BD*( 1) C 11 - H 12 1.13 1.17 0.032 15. BD ( 1) C 11 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 11 - H 12 / 78. RY*( 1) C 9 1.11 1.79 0.040 15. BD ( 1) C 11 - H 12 /107. BD*( 1) C 1 - C 3 3.56 1.10 0.056 15. BD ( 1) C 11 - H 12 /108. BD*( 1) C 1 - C 11 0.78 1.10 0.026 15. BD ( 1) C 11 - H 12 /116. BD*( 1) C 7 - C 9 3.56 1.10 0.056 15. BD ( 1) C 11 - H 12 /119. BD*( 1) C 9 - C 11 0.78 1.10 0.026 16. CR ( 1) C 1 / 37. RY*( 2) C 3 1.62 10.76 0.118 16. CR ( 1) C 1 / 93. RY*( 2) C 11 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 3 - H 4 0.66 10.53 0.075 16. CR ( 1) C 1 /111. BD*( 1) C 3 - C 5 0.72 10.63 0.078 16. CR ( 1) C 1 /119. BD*( 1) C 9 - C 11 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 11 - H 12 0.66 10.53 0.075 17. CR ( 1) C 3 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 3 / 51. RY*( 2) C 5 1.62 10.76 0.118 17. CR ( 1) C 3 /106. BD*( 1) C 1 - H 2 0.66 10.53 0.075 17. CR ( 1) C 3 /108. BD*( 1) C 1 - C 11 0.72 10.63 0.078 17. CR ( 1) C 3 /113. BD*( 1) C 5 - H 6 0.66 10.53 0.075 17. CR ( 1) C 3 /114. BD*( 1) C 5 - C 7 0.72 10.63 0.078 18. CR ( 1) C 5 / 37. RY*( 2) C 3 1.62 10.76 0.118 18. CR ( 1) C 5 / 65. RY*( 2) C 7 1.62 10.76 0.118 18. CR ( 1) C 5 /107. BD*( 1) C 1 - C 3 0.72 10.63 0.078 18. CR ( 1) C 5 /110. BD*( 1) C 3 - H 4 0.66 10.53 0.075 18. CR ( 1) C 5 /115. BD*( 1) C 7 - H 8 0.66 10.53 0.075 18. CR ( 1) C 5 /116. BD*( 1) C 7 - C 9 0.72 10.63 0.078 19. CR ( 1) C 7 / 51. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 7 / 79. RY*( 2) C 9 1.62 10.76 0.118 19. CR ( 1) C 7 /111. BD*( 1) C 3 - C 5 0.72 10.63 0.078 19. CR ( 1) C 7 /113. BD*( 1) C 5 - H 6 0.66 10.53 0.075 19. CR ( 1) C 7 /118. BD*( 1) C 9 - H 10 0.66 10.53 0.075 19. CR ( 1) C 7 /119. BD*( 1) C 9 - C 11 0.72 10.63 0.078 20. CR ( 1) C 9 / 65. RY*( 2) C 7 1.62 10.76 0.118 20. CR ( 1) C 9 / 93. RY*( 2) C 11 1.62 10.76 0.118 20. CR ( 1) C 9 /108. BD*( 1) C 1 - C 11 0.72 10.63 0.078 20. CR ( 1) C 9 /114. BD*( 1) C 5 - C 7 0.72 10.63 0.078 20. CR ( 1) C 9 /115. BD*( 1) C 7 - H 8 0.66 10.53 0.075 20. CR ( 1) C 9 /120. BD*( 1) C 11 - H 12 0.66 10.53 0.075 21. CR ( 1) C 11 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 11 / 79. RY*( 2) C 9 1.62 10.76 0.118 21. CR ( 1) C 11 /106. BD*( 1) C 1 - H 2 0.66 10.53 0.075 21. CR ( 1) C 11 /107. BD*( 1) C 1 - C 3 0.72 10.63 0.078 21. CR ( 1) C 11 /116. BD*( 1) C 7 - C 9 0.72 10.63 0.078 21. CR ( 1) C 11 /118. BD*( 1) C 9 - H 10 0.66 10.53 0.075 109. BD*( 2) C 1 - C 11 / 25. RY*( 4) C 1 1.70 0.72 0.077 109. BD*( 2) C 1 - C 11 / 95. RY*( 4) C 11 1.70 0.72 0.077 112. BD*( 2) C 3 - C 5 / 39. RY*( 4) C 3 1.70 0.72 0.077 112. BD*( 2) C 3 - C 5 / 53. RY*( 4) C 5 1.70 0.72 0.077 117. BD*( 2) C 7 - C 9 / 67. RY*( 4) C 7 1.70 0.72 0.077 117. BD*( 2) C 7 - C 9 / 81. RY*( 4) C 9 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 - H 2 1.98306 -0.51226 119(v),111(v),92(v),36(v) 107(g),108(g) 2. BD ( 1) C 1 - C 3 1.98097 -0.68191 111(g),108(g),113(v),120(v) 51(v),93(v),106(g),110(g) 92(v),50(v) 3. BD ( 1) C 1 - C 11 1.98098 -0.68192 107(g),119(g),118(v),110(v) 37(v),79(v),120(g),106(g) 36(v),78(v) 4. BD ( 2) C 1 - C 11 1.66518 -0.23791 112(v),117(v),81(v),39(v) 5. BD ( 1) C 3 - H 4 1.98305 -0.51227 108(v),114(v),22(v),50(v) 111(g),107(g) 6. BD ( 1) C 3 - C 5 1.98098 -0.68194 107(g),114(g),106(v),115(v) 23(v),65(v),110(g),113(g) 22(v),64(v) 7. BD ( 2) C 3 - C 5 1.66520 -0.23792 109(v),117(v),67(v),25(v) 8. BD ( 1) C 5 - H 6 1.98306 -0.51226 107(v),116(v),36(v),64(v) 111(g),114(g) 9. BD ( 1) C 5 - C 7 1.98097 -0.68187 116(g),111(g),110(v),118(v) 79(v),37(v),113(g),115(g) 78(v),36(v) 10. BD ( 1) C 7 - H 8 1.98306 -0.51226 119(v),111(v),78(v),50(v) 116(g),114(g) 11. BD ( 1) C 7 - C 9 1.98098 -0.68196 119(g),114(g),120(v),113(v) 93(v),51(v),115(g),118(g) 50(v),92(v) 12. BD ( 2) C 7 - C 9 1.66521 -0.23793 109(v),112(v),95(v),53(v) 13. BD ( 1) C 9 - H 10 1.98305 -0.51227 114(v),108(v),64(v),92(v) 116(g),119(g) 14. BD ( 1) C 9 - C 11 1.98097 -0.68189 116(g),108(g),115(v),106(v) 65(v),23(v),118(g),120(g) 22(v),64(v) 15. BD ( 1) C 11 - H 12 1.98306 -0.51226 107(v),116(v),22(v),78(v) 108(g),119(g) 16. CR ( 1) C 1 1.99911 -10.04066 37(v),93(v),119(v),111(v) 120(v),110(v) 17. CR ( 1) C 3 1.99911 -10.04066 51(v),23(v),108(v),114(v) 106(v),113(v) 18. CR ( 1) C 5 1.99911 -10.04067 37(v),65(v),107(v),116(v) 110(v),115(v) 19. CR ( 1) C 7 1.99911 -10.04066 79(v),51(v),119(v),111(v) 118(v),113(v) 20. CR ( 1) C 9 1.99911 -10.04066 65(v),93(v),114(v),108(v) 115(v),120(v) 21. CR ( 1) C 11 1.99911 -10.04067 23(v),79(v),107(v),116(v) 118(v),106(v) 22. RY*( 1) C 1 0.00483 1.27848 23. RY*( 2) C 1 0.00273 0.71501 24. RY*( 3) C 1 0.00061 1.93056 25. RY*( 4) C 1 0.00040 0.76531 26. RY*( 5) C 1 0.00023 1.11017 27. RY*( 6) C 1 0.00010 2.42531 28. RY*( 7) C 1 0.00005 3.50319 29. RY*( 8) C 1 0.00001 2.43611 30. RY*( 9) C 1 0.00000 1.79034 31. RY*( 10) C 1 0.00000 2.98755 32. RY*( 1) H 2 0.00083 0.57383 33. RY*( 2) H 2 0.00012 2.23637 34. RY*( 3) H 2 0.00006 2.54044 35. RY*( 4) H 2 0.00001 3.02163 36. RY*( 1) C 3 0.00482 1.27844 37. RY*( 2) C 3 0.00273 0.71498 38. RY*( 3) C 3 0.00061 1.93061 39. RY*( 4) C 3 0.00040 0.76527 40. RY*( 5) C 3 0.00023 1.11028 41. RY*( 6) C 3 0.00010 2.42535 42. RY*( 7) C 3 0.00005 3.50334 43. RY*( 8) C 3 0.00001 2.59589 44. RY*( 9) C 3 0.00000 1.79034 45. RY*( 10) C 3 0.00001 2.82750 46. RY*( 1) H 4 0.00083 0.57381 47. RY*( 2) H 4 0.00012 2.23637 48. RY*( 3) H 4 0.00006 2.54043 49. RY*( 4) H 4 0.00001 3.02162 50. RY*( 1) C 5 0.00483 1.27846 51. RY*( 2) C 5 0.00273 0.71502 52. RY*( 3) C 5 0.00061 1.93040 53. RY*( 4) C 5 0.00040 0.76545 54. RY*( 5) C 5 0.00023 1.11011 55. RY*( 6) C 5 0.00010 2.42529 56. RY*( 7) C 5 0.00005 3.50314 57. RY*( 8) C 5 0.00001 2.43606 58. RY*( 9) C 5 0.00000 1.79034 59. RY*( 10) C 5 0.00001 2.98766 60. RY*( 1) H 6 0.00083 0.57383 61. RY*( 2) H 6 0.00012 2.23637 62. RY*( 3) H 6 0.00006 2.54044 63. RY*( 4) H 6 0.00001 3.02162 64. RY*( 1) C 7 0.00483 1.27848 65. RY*( 2) C 7 0.00273 0.71501 66. RY*( 3) C 7 0.00061 1.93030 67. RY*( 4) C 7 0.00040 0.76557 68. RY*( 5) C 7 0.00023 1.11017 69. RY*( 6) C 7 0.00010 2.42531 70. RY*( 7) C 7 0.00005 3.50319 71. RY*( 8) C 7 0.00001 2.43611 72. RY*( 9) C 7 0.00000 1.79034 73. RY*( 10) C 7 0.00000 2.98755 74. RY*( 1) H 8 0.00083 0.57383 75. RY*( 2) H 8 0.00012 2.23637 76. RY*( 3) H 8 0.00006 2.54044 77. RY*( 4) H 8 0.00001 3.02163 78. RY*( 1) C 9 0.00482 1.27844 79. RY*( 2) C 9 0.00273 0.71498 80. RY*( 3) C 9 0.00061 1.93031 81. RY*( 4) C 9 0.00040 0.76556 82. RY*( 5) C 9 0.00023 1.11028 83. RY*( 6) C 9 0.00010 2.42535 84. RY*( 7) C 9 0.00005 3.50334 85. RY*( 8) C 9 0.00001 2.59583 86. RY*( 9) C 9 0.00000 1.79034 87. RY*( 10) C 9 0.00001 2.82756 88. RY*( 1) H 10 0.00083 0.57381 89. RY*( 2) H 10 0.00012 2.23637 90. RY*( 3) H 10 0.00006 2.54044 91. RY*( 4) H 10 0.00001 3.02163 92. RY*( 1) C 11 0.00483 1.27846 93. RY*( 2) C 11 0.00273 0.71502 94. RY*( 3) C 11 0.00061 1.93037 95. RY*( 4) C 11 0.00040 0.76548 96. RY*( 5) C 11 0.00023 1.11011 97. RY*( 6) C 11 0.00010 2.42529 98. RY*( 7) C 11 0.00005 3.50314 99. RY*( 8) C 11 0.00001 2.43606 100. RY*( 9) C 11 0.00000 1.79034 101. RY*( 10) C 11 0.00001 2.98766 102. RY*( 1) H 12 0.00083 0.57383 103. RY*( 2) H 12 0.00012 2.23637 104. RY*( 3) H 12 0.00006 2.54044 105. RY*( 4) H 12 0.00001 3.02162 106. BD*( 1) C 1 - H 2 0.01225 0.48610 107. BD*( 1) C 1 - C 3 0.01575 0.58804 108. BD*( 1) C 1 - C 11 0.01575 0.58804 109. BD*( 2) C 1 - C 11 0.33255 0.04288 112(v),117(v),25(g),95(g) 110. BD*( 1) C 3 - H 4 0.01225 0.48609 111. BD*( 1) C 3 - C 5 0.01575 0.58808 112. BD*( 2) C 3 - C 5 0.33254 0.04288 109(v),117(v),39(g),53(g) 113. BD*( 1) C 5 - H 6 0.01225 0.48610 114. BD*( 1) C 5 - C 7 0.01575 0.58796 115. BD*( 1) C 7 - H 8 0.01225 0.48610 116. BD*( 1) C 7 - C 9 0.01575 0.58812 117. BD*( 2) C 7 - C 9 0.33252 0.04289 112(v),109(v),81(g),67(g) 118. BD*( 1) C 9 - H 10 0.01225 0.48609 119. BD*( 1) C 9 - C 11 0.01575 0.58800 120. BD*( 1) C 11 - H 12 0.01225 0.48610 ------------------------------- Total Lewis 40.77442 ( 97.0819%) Valence non-Lewis 1.16564 ( 2.7753%) 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 --- -18.4730 -16.7437 -5.3868 0.0005 0.0005 0.0006 Low frequencies --- 414.3521 414.4104 620.8305 Diagonal vibrational polarizability: 0.2795709 0.2795068 4.1384193 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 -- 414.3521 414.4104 620.8302 Red. masses -- 2.9451 2.9473 6.0747 Frc consts -- 0.2979 0.2982 1.3795 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 0.02 0.00 0.00 0.24 0.11 0.29 0.00 2 1 0.00 0.00 0.05 0.00 0.00 0.52 0.28 0.17 0.00 3 6 0.00 0.00 0.20 0.00 0.00 -0.14 -0.31 0.11 0.00 4 1 0.00 0.00 0.43 0.00 0.00 -0.30 -0.33 -0.06 0.00 5 6 0.00 0.00 -0.22 0.00 0.00 -0.10 -0.13 -0.08 0.00 6 1 0.00 0.00 -0.48 0.00 0.00 -0.22 0.21 0.07 0.00 7 6 0.00 0.00 0.02 0.00 0.00 0.24 -0.11 -0.29 0.00 8 1 0.00 0.00 0.05 0.00 0.00 0.52 -0.28 -0.17 0.00 9 6 0.00 0.00 0.20 0.00 0.00 -0.14 0.31 -0.11 0.00 10 1 0.00 0.00 0.43 0.00 0.00 -0.30 0.33 0.06 0.00 11 6 0.00 0.00 -0.22 0.00 0.00 -0.10 0.13 0.08 0.00 12 1 0.00 0.00 -0.48 0.00 0.00 -0.22 -0.21 -0.07 0.00 4 5 6 A A A Frequencies -- 620.9775 694.7961 718.3532 Red. masses -- 6.0749 1.0848 3.8795 Frc consts -- 1.3802 0.3085 1.1795 IR Inten -- 0.0000 74.2362 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.08 0.00 0.00 0.00 -0.03 0.00 0.00 0.21 2 1 -0.03 0.27 0.00 0.00 0.00 0.41 0.00 0.00 0.35 3 6 0.18 0.12 0.00 0.00 0.00 -0.03 0.00 0.00 -0.21 4 1 0.14 -0.22 0.00 0.00 0.00 0.41 0.00 0.00 -0.35 5 6 -0.15 0.33 0.00 0.00 0.00 -0.03 0.00 0.00 0.21 6 1 -0.13 0.33 0.00 0.00 0.00 0.41 0.00 0.00 0.35 7 6 -0.22 -0.08 0.00 0.00 0.00 -0.03 0.00 0.00 -0.21 8 1 0.03 -0.27 0.00 0.00 0.00 0.41 0.00 0.00 -0.35 9 6 -0.18 -0.12 0.00 0.00 0.00 -0.03 0.00 0.00 0.21 10 1 -0.14 0.22 0.00 0.00 0.00 0.41 0.00 0.00 0.35 11 6 0.15 -0.33 0.00 0.00 0.00 -0.03 0.00 0.00 -0.21 12 1 0.13 -0.33 0.00 0.00 0.00 0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 865.1223 865.5525 974.4710 Red. masses -- 1.2476 1.2476 1.3585 Frc consts -- 0.5501 0.5507 0.7601 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.07 2 1 0.00 0.00 0.32 0.00 0.00 -0.47 0.00 0.00 -0.38 3 6 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 0.03 4 1 0.00 0.00 -0.24 0.00 0.00 -0.52 0.00 0.00 -0.17 5 6 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.10 6 1 0.00 0.00 -0.57 0.00 0.00 -0.05 0.00 0.00 0.55 7 6 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.07 8 1 0.00 0.00 -0.32 0.00 0.00 0.47 0.00 0.00 -0.38 9 6 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.03 10 1 0.00 0.00 0.24 0.00 0.00 0.52 0.00 0.00 -0.17 11 6 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.10 12 1 0.00 0.00 0.57 0.00 0.00 0.05 0.00 0.00 0.55 10 11 12 A A A Frequencies -- 974.7955 1013.2958 1017.7692 Red. masses -- 1.3583 1.2228 6.5562 Frc consts -- 0.7605 0.7397 4.0013 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.06 0.17 0.23 0.00 2 1 0.00 0.00 -0.42 0.00 0.00 -0.40 0.17 0.23 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 -0.06 -0.29 0.03 0.00 4 1 0.00 0.00 0.54 0.00 0.00 0.40 -0.28 0.04 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.06 0.11 -0.27 0.00 6 1 0.00 0.00 -0.12 0.00 0.00 -0.40 0.11 -0.26 0.00 7 6 0.00 0.00 0.08 0.00 0.00 -0.06 0.17 0.23 0.00 8 1 0.00 0.00 -0.42 0.00 0.00 0.40 0.17 0.23 0.00 9 6 0.00 0.00 -0.10 0.00 0.00 0.06 -0.29 0.03 0.00 10 1 0.00 0.00 0.54 0.00 0.00 -0.40 -0.29 0.04 0.00 11 6 0.00 0.00 0.02 0.00 0.00 -0.06 0.11 -0.27 0.00 12 1 0.00 0.00 -0.12 0.00 0.00 0.40 0.11 -0.26 0.00 13 14 15 A A A Frequencies -- 1019.6508 1066.1132 1066.5051 Red. masses -- 6.0148 1.6873 1.6871 Frc consts -- 3.6845 1.1299 1.1306 IR Inten -- 0.0000 3.3871 3.3892 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.22 0.00 0.05 -0.07 0.00 -0.09 -0.08 0.00 2 1 0.18 0.24 0.00 0.40 -0.34 0.00 -0.18 -0.01 0.00 3 6 0.27 -0.03 0.00 -0.12 -0.01 0.00 -0.02 0.08 0.00 4 1 0.30 -0.04 0.00 -0.14 -0.13 0.00 0.03 0.52 0.00 5 6 0.11 -0.25 0.00 0.02 0.10 0.00 0.09 -0.05 0.00 6 1 0.12 -0.28 0.00 0.32 0.23 0.00 0.39 0.07 0.00 7 6 -0.17 -0.22 0.00 0.05 -0.07 0.00 -0.09 -0.08 0.00 8 1 -0.18 -0.24 0.00 0.40 -0.34 0.00 -0.19 -0.01 0.00 9 6 -0.27 0.03 0.00 -0.12 -0.01 0.00 -0.02 0.08 0.00 10 1 -0.30 0.04 0.00 -0.14 -0.13 0.00 0.03 0.52 0.00 11 6 -0.11 0.25 0.00 0.02 0.10 0.00 0.09 -0.05 0.00 12 1 -0.12 0.28 0.00 0.32 0.23 0.00 0.39 0.07 0.00 16 17 18 A A A Frequencies -- 1179.6577 1202.3608 1202.6370 Red. masses -- 1.0808 1.1344 1.1347 Frc consts -- 0.8862 0.9662 0.9669 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.03 -0.03 0.00 0.04 -0.03 0.00 2 1 0.32 -0.24 0.00 0.31 -0.23 0.00 0.34 -0.25 0.00 3 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.06 0.00 4 1 0.05 0.40 0.00 -0.02 -0.17 0.00 0.07 0.54 0.00 5 6 -0.03 -0.01 0.00 0.06 0.02 0.00 -0.01 0.00 0.00 6 1 -0.37 -0.16 0.00 0.52 0.22 0.00 -0.11 -0.04 0.00 7 6 0.03 -0.02 0.00 -0.03 0.03 0.00 -0.04 0.03 0.00 8 1 0.32 -0.24 0.00 -0.31 0.23 0.00 -0.34 0.25 0.00 9 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 -0.06 0.00 10 1 0.05 0.40 0.00 0.02 0.17 0.00 -0.07 -0.54 0.00 11 6 -0.03 -0.01 0.00 -0.06 -0.02 0.00 0.01 0.00 0.00 12 1 -0.37 -0.16 0.00 -0.52 -0.22 0.00 0.11 0.04 0.00 19 20 21 A A A Frequencies -- 1355.6171 1380.5594 1524.1142 Red. masses -- 6.6518 1.2476 2.0341 Frc consts -- 7.2022 1.4010 2.7839 IR Inten -- 0.0000 0.0000 6.6192 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.18 0.00 0.05 -0.04 0.00 0.09 -0.11 0.00 2 1 -0.23 0.17 0.00 -0.32 0.24 0.00 -0.43 0.27 0.00 3 6 0.04 0.29 0.00 -0.01 -0.06 0.00 -0.10 -0.01 0.00 4 1 -0.03 -0.28 0.00 0.05 0.40 0.00 -0.10 0.10 0.00 5 6 -0.27 -0.11 0.00 -0.06 -0.02 0.00 0.08 0.10 0.00 6 1 0.26 0.11 0.00 0.37 0.16 0.00 -0.41 -0.09 0.00 7 6 0.23 -0.18 0.00 -0.05 0.04 0.00 0.09 -0.11 0.00 8 1 -0.23 0.17 0.00 0.32 -0.24 0.00 -0.43 0.27 0.00 9 6 0.04 0.29 0.00 0.01 0.06 0.00 -0.10 -0.01 0.00 10 1 -0.03 -0.28 0.00 -0.05 -0.40 0.00 -0.10 0.10 0.00 11 6 -0.27 -0.11 0.00 0.06 0.02 0.00 0.08 0.10 0.00 12 1 0.26 0.11 0.00 -0.37 -0.16 0.00 -0.41 -0.09 0.00 22 23 24 A A A Frequencies -- 1524.5641 1652.5660 1652.8011 Red. masses -- 2.0335 5.3845 5.3906 Frc consts -- 2.7848 8.6639 8.6761 IR Inten -- 6.6089 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 0.00 -0.27 0.20 0.00 -0.09 -0.12 0.00 2 1 0.08 -0.20 0.00 0.33 -0.25 0.00 -0.10 -0.13 0.00 3 6 0.00 0.15 0.00 0.11 -0.18 0.00 0.11 0.28 0.00 4 1 -0.08 -0.52 0.00 0.17 0.19 0.00 0.04 -0.37 0.00 5 6 0.12 -0.03 0.00 -0.20 0.05 0.00 -0.24 -0.18 0.00 6 1 -0.28 -0.22 0.00 0.13 0.21 0.00 0.36 0.06 0.00 7 6 -0.09 -0.04 0.00 0.27 -0.20 0.00 0.09 0.12 0.00 8 1 0.08 -0.20 0.00 -0.33 0.25 0.00 0.10 0.13 0.00 9 6 0.00 0.15 0.00 -0.11 0.18 0.00 -0.11 -0.28 0.00 10 1 -0.08 -0.52 0.00 -0.17 -0.19 0.00 -0.04 0.37 0.00 11 6 0.12 -0.03 0.00 0.20 -0.05 0.00 0.24 0.18 0.00 12 1 -0.28 -0.22 0.00 -0.13 -0.22 0.00 -0.36 -0.06 0.00 25 26 27 A A A Frequencies -- 3172.4923 3181.8976 3182.2297 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4244 6.4876 6.4889 IR Inten -- 0.0042 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 2 1 -0.25 -0.33 0.00 0.35 0.46 0.00 -0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.02 0.00 0.00 -0.04 0.01 0.00 4 1 0.40 -0.05 0.00 -0.25 0.03 0.00 0.51 -0.06 0.00 5 6 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 -0.04 0.00 6 1 -0.16 0.37 0.00 -0.12 0.29 0.00 -0.19 0.44 0.00 7 6 0.02 0.03 0.00 0.03 0.04 0.00 0.00 0.00 0.00 8 1 -0.25 -0.33 0.00 -0.35 -0.46 0.00 0.03 0.03 0.00 9 6 -0.03 0.00 0.00 -0.02 0.00 0.00 0.04 -0.01 0.00 10 1 0.40 -0.05 0.00 0.25 -0.03 0.00 -0.51 0.06 0.00 11 6 0.01 -0.03 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 12 1 -0.16 0.37 0.00 0.12 -0.29 0.00 0.19 -0.44 0.00 28 29 30 A A A Frequencies -- 3197.5871 3197.9071 3208.3392 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5982 6.5995 6.6696 IR Inten -- 46.6392 46.6370 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 2 1 0.34 0.46 0.00 0.01 0.01 0.00 0.24 0.32 0.00 3 6 -0.03 0.01 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 4 1 0.30 -0.04 0.00 -0.49 0.06 0.00 0.41 -0.05 0.00 5 6 0.01 -0.02 0.00 0.02 -0.04 0.00 -0.01 0.03 0.00 6 1 -0.11 0.25 0.00 -0.20 0.47 0.00 0.16 -0.38 0.00 7 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.02 0.03 0.00 8 1 0.34 0.46 0.00 0.01 0.01 0.00 -0.24 -0.32 0.00 9 6 -0.03 0.01 0.00 0.04 0.00 0.00 0.04 0.00 0.00 10 1 0.30 -0.04 0.00 -0.49 0.06 0.00 -0.41 0.05 0.00 11 6 0.01 -0.02 0.00 0.02 -0.04 0.00 0.01 -0.03 0.00 12 1 -0.11 0.25 0.00 -0.20 0.47 0.00 -0.16 0.38 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 -- 317.17156 317.20231 634.37387 X 0.99981 0.01966 0.00000 Y -0.01966 0.99981 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27308 0.27306 0.13653 Rotational constants (GHZ): 5.69011 5.68956 2.84492 Zero-point vibrational energy 264149.4 (Joules/Mol) 63.13321 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.16 596.24 893.24 893.45 999.66 (Kelvin) 1033.55 1244.72 1245.34 1402.04 1402.51 1457.90 1464.34 1467.05 1533.90 1534.46 1697.26 1729.93 1730.32 1950.43 1986.31 2192.86 2193.50 2377.67 2378.01 4564.50 4578.04 4578.51 4600.61 4601.07 4616.08 Zero-point correction= 0.100609 (Hartree/Particle) Thermal correction to Energy= 0.104998 Thermal correction to Enthalpy= 0.105942 Thermal correction to Gibbs Free Energy= 0.073147 Sum of electronic and zero-point Energies= -232.157586 Sum of electronic and thermal Energies= -232.153197 Sum of electronic and thermal Enthalpies= -232.152253 Sum of electronic and thermal Free Energies= -232.185048 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.887 17.142 69.023 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.660 Vibrational 64.110 11.181 4.384 Vibration 1 0.778 1.439 0.911 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.226340D-33 -33.645240 -77.471027 Total V=0 0.428225D+13 12.631672 29.085500 Vib (Bot) 0.923500D-46 -46.034563 -105.998499 Vib (Bot) 1 0.425591D+00 -0.371008 -0.854277 Vib (Bot) 2 0.425512D+00 -0.371088 -0.854462 Vib (V=0) 0.174722D+01 0.242349 0.558028 Vib (V=0) 1 0.115660D+01 0.063184 0.145487 Vib (V=0) 2 0.115655D+01 0.063165 0.145443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904345D+05 4.956334 11.412382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028340 -0.000051918 -0.000000420 2 1 0.000002652 -0.000004578 0.000001056 3 6 0.000048412 0.000006517 0.000000434 4 1 -0.000004431 0.000004088 -0.000001009 5 6 -0.000016305 0.000072946 -0.000001410 6 1 -0.000014798 0.000000972 -0.000000433 7 6 0.000070457 0.000082963 0.000002236 8 1 -0.000003579 0.000004111 0.000001902 9 6 -0.000041995 -0.000057306 -0.000002088 10 1 0.000004071 -0.000003628 -0.000001931 11 6 -0.000031531 -0.000052889 0.000001250 12 1 0.000015384 -0.000001279 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082963 RMS 0.000030168 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 --- 0.01482 0.01483 0.02887 0.03258 0.05070 Eigenvalues --- 0.05073 0.05402 0.06385 0.06391 0.07745 Eigenvalues --- 0.07756 0.10390 0.10394 0.17871 0.19004 Eigenvalues --- 0.19055 0.19064 0.19735 0.28170 0.39381 Eigenvalues --- 0.39388 0.67998 0.68015 0.81991 0.95016 Eigenvalues --- 1.03722 1.11206 1.11255 1.29018 1.29060 Angle between quadratic step and forces= 54.72 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.58743 -0.00003 0.00000 -0.00010 -0.00011 1.58732 Y1 -2.10762 -0.00005 0.00000 -0.00007 -0.00008 -2.10770 Z1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 X2 2.82249 0.00000 0.00000 -0.00002 -0.00004 2.82245 Y2 -3.74745 0.00000 0.00000 -0.00003 -0.00005 -3.74750 Z2 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 X3 2.61908 0.00005 0.00000 0.00002 0.00002 2.61910 Y3 0.32093 0.00001 0.00000 0.00002 0.00001 0.32094 Z3 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X4 4.65677 0.00000 0.00000 0.00001 0.00001 4.65679 Y4 0.57044 0.00000 0.00000 -0.00003 -0.00005 0.57039 Z4 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 X5 1.03164 -0.00002 0.00000 0.00007 0.00008 1.03172 Y5 2.42853 0.00007 0.00000 0.00023 0.00022 2.42875 Z5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X6 1.83428 -0.00001 0.00000 -0.00012 -0.00010 1.83419 Y6 4.31803 0.00000 0.00000 0.00028 0.00028 4.31830 Z6 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X7 -1.58748 0.00007 0.00000 0.00015 0.00016 -1.58732 Y7 2.10759 0.00008 0.00000 0.00011 0.00012 2.10770 Z7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 X8 -2.82249 0.00000 0.00000 0.00002 0.00004 -2.82245 Y8 3.74745 0.00000 0.00000 0.00004 0.00005 3.74750 Z8 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 X9 -2.61909 -0.00004 0.00000 -0.00001 -0.00001 -2.61910 Y9 -0.32087 -0.00006 0.00000 -0.00008 -0.00007 -0.32094 Z9 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 X10 -4.65677 0.00000 0.00000 -0.00001 -0.00001 -4.65678 Y10 -0.57043 0.00000 0.00000 0.00002 0.00005 -0.57039 Z10 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 X11 -1.03159 -0.00003 0.00000 -0.00013 -0.00014 -1.03172 Y11 -2.42855 -0.00005 0.00000 -0.00020 -0.00020 -2.42875 Z11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X12 -1.83428 0.00002 0.00000 0.00011 0.00009 -1.83418 Y12 -4.31803 0.00000 0.00000 -0.00028 -0.00027 -4.31830 Z12 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000275 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-3.364544D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|6-31G(d,p)|C6H6|AS11815|09- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| benzene optimisation 6-31g||0,1|C,0.840032,-1.115306,-0.000014|H,1.493 599,-1.983067,-0.000048|C,1.385958,0.169829,0.000014|H,2.464257,0.3018 64,0.000047|C,0.545923,1.285121,0.000004|H,0.97066,2.285002,0.00001|C, -0.840059,1.115286,-0.000021|H,-1.493599,1.983067,-0.000066|C,-1.38596 2,-0.169796,0.00002|H,-2.464257,-0.30186,0.000065|C,-0.545892,-1.28513 4,-0.000003|H,-0.970657,-2.285003,-0.000008||Version=EM64W-G09RevD.01| State=1-A|HF=-232.2581954|RMSD=4.492e-009|RMSF=3.017e-005|ZeroPoint=0. 1006092|Thermal=0.104998|Dipole=0.0000001,-0.0000002,0.|DipoleDeriv=0. 0040645,-0.0948783,-0.0000073,-0.0948511,0.058771,0.0000087,-0.0000166 ,0.0000162,-0.1086651,-0.0070408,0.085271,0.0000029,0.0852457,-0.05601 33,-0.0000046,0.0000025,-0.0000086,0.108634,0.1273236,0.0238941,0.0000 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Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 15:34:30 2018.