Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4084. 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 22-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ak8916\Desktop\College\Year 2\3rdyearlab\ak8916_benzen e_opt_frequency_correct.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 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33593 0.40582 0. C -0.3164 1.35985 -0.00007 C 1.0194 0.95403 0.00006 C 1.3359 -0.40594 -0.00001 C 0.31651 -1.35983 -0.00006 C -1.01948 -0.95395 0.00006 H -2.37507 0.72162 0.00007 H -0.56271 2.41763 -0.00008 H 1.8125 1.69601 0.00015 H 2.37511 -0.72147 -0.00001 H 0.56257 -2.41765 -0.00002 H -1.8124 -1.69613 0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335934 0.405822 -0.000004 2 6 0 -0.316399 1.359854 -0.000067 3 6 0 1.019404 0.954034 0.000055 4 6 0 1.335899 -0.405935 -0.000008 5 6 0 0.316513 -1.359825 -0.000061 6 6 0 -1.019483 -0.953952 0.000057 7 1 0 -2.375071 0.721618 0.000065 8 1 0 -0.562706 2.417629 -0.000078 9 1 0 1.812495 1.696009 0.000148 10 1 0 2.375110 -0.721467 -0.000009 11 1 0 0.562571 -2.417651 -0.000015 12 1 0 -1.812397 -1.696127 0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396291 0.000000 3 C 2.418296 1.396087 0.000000 4 C 2.792426 2.418284 1.396311 0.000000 5 C 2.418283 2.792352 2.418264 1.396085 0.000000 6 C 1.396111 2.418269 2.792395 2.418294 1.396287 7 H 1.086063 2.155337 3.402422 3.878489 3.402503 8 H 2.155284 1.086073 2.155269 3.402531 3.878426 9 H 3.402527 2.155270 1.086057 2.155299 3.402364 10 H 3.878483 3.402369 2.155282 1.086057 2.155301 11 H 3.402399 3.878419 3.402493 2.155235 1.086066 12 H 2.155274 3.402503 3.878460 3.402405 2.155309 6 7 8 9 10 6 C 0.000000 7 H 2.155262 0.000000 8 H 3.402382 2.482160 0.000000 9 H 3.878452 4.299436 2.482401 0.000000 10 H 3.402545 4.964546 4.299382 2.482081 0.000000 11 H 2.155298 4.299390 4.964492 4.299361 2.482406 12 H 1.086065 2.482356 4.299386 4.964517 4.299439 11 12 11 H 0.000000 12 H 2.482150 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334688 0.409902 -0.000004 2 6 0 -0.312243 1.360814 -0.000067 3 6 0 1.022314 0.950915 0.000055 4 6 0 1.334652 -0.410015 -0.000008 5 6 0 0.312357 -1.360786 -0.000061 6 6 0 -1.022393 -0.950833 0.000057 7 1 0 -2.372855 0.728872 0.000065 8 1 0 -0.555316 2.419337 -0.000078 9 1 0 1.817669 1.690463 0.000148 10 1 0 2.372894 -0.728721 -0.000009 11 1 0 0.555181 -2.419359 -0.000015 12 1 0 -1.817571 -1.690581 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908699 5.6907064 2.8453941 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 203.2654317254 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) = -232.258218723 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 0.10775204D+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= 8.68D+01 5.33D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 1.03D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 1.06D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.22D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.51D-08 5.73D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.08D-11 9.89D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.11D-15 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 208 with 39 vectors. Isotropic polarizability for W= 0.000000 54.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41656 -0.35999 -0.33962 -0.33961 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00267 0.09116 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18187 0.19074 0.30072 Alpha virt. eigenvalues -- 0.30073 0.31820 0.31822 0.46726 0.52696 Alpha virt. eigenvalues -- 0.54834 0.55033 0.56115 0.59183 0.60124 Alpha virt. eigenvalues -- 0.60125 0.60154 0.60155 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66712 0.66712 0.74251 0.81989 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84427 0.84428 0.92462 0.93700 Alpha virt. eigenvalues -- 0.93701 0.95846 1.07892 1.07893 1.12962 Alpha virt. eigenvalues -- 1.12967 1.20179 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40667 1.42836 1.42838 1.43162 1.43163 Alpha virt. eigenvalues -- 1.75002 1.75784 1.81486 1.88214 1.92376 Alpha virt. eigenvalues -- 1.92377 1.96914 1.96914 1.97803 1.97803 Alpha virt. eigenvalues -- 2.02383 2.07418 2.07419 2.29653 2.29655 Alpha virt. eigenvalues -- 2.35667 2.35671 2.36698 2.41103 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44331 2.44332 2.49462 2.49465 Alpha virt. eigenvalues -- 2.52597 2.59338 2.60037 2.60038 2.65789 Alpha virt. eigenvalues -- 2.77196 2.81148 2.81151 3.04930 3.04933 Alpha virt. eigenvalues -- 3.19265 3.23527 3.24815 3.24816 3.39479 Alpha virt. eigenvalues -- 3.50924 3.50926 3.95291 4.13046 4.16187 Alpha virt. eigenvalues -- 4.16188 4.43904 4.43905 4.83092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 1 1 C 1S 0.40708 -0.55457 0.14407 0.55255 -0.15329 2 2S 0.01984 -0.02748 0.00714 0.02780 -0.00771 3 2PX -0.00013 -0.00002 -0.00008 0.00015 -0.00011 4 2PY 0.00004 -0.00007 -0.00028 -0.00011 -0.00020 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00257 0.00562 -0.00147 -0.01116 0.00310 7 3PX 0.00033 0.00053 0.00031 -0.00229 0.00109 8 3PY -0.00010 0.00023 0.00142 0.00112 0.00115 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00394 0.00527 -0.00139 -0.00493 0.00130 11 4YY -0.00403 0.00536 -0.00137 -0.00483 0.00141 12 4ZZ -0.00408 0.00539 -0.00140 -0.00524 0.00145 13 4XY -0.00004 0.00002 -0.00004 -0.00001 -0.00012 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 0.40509 -0.15060 0.55232 -0.14408 0.55551 17 2S 0.01974 -0.00746 0.02737 -0.00725 0.02795 18 2PX -0.00003 -0.00028 -0.00008 0.00021 0.00010 19 2PY 0.00013 -0.00006 -0.00002 0.00009 -0.00016 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 0.00150 -0.00557 0.00292 -0.01119 22 3PX 0.00007 0.00143 0.00030 -0.00125 -0.00093 23 3PY -0.00034 0.00022 0.00050 -0.00097 0.00237 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00402 0.00144 -0.00534 0.00131 -0.00486 26 4YY -0.00392 0.00145 -0.00525 0.00123 -0.00495 27 4ZZ -0.00406 0.00146 -0.00537 0.00137 -0.00527 28 4XY -0.00003 0.00005 -0.00001 -0.00012 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40441 0.40236 0.40823 -0.40869 -0.40193 32 2S 0.01971 0.01994 0.02023 -0.02056 -0.02022 33 2PX 0.00010 -0.00015 0.00014 -0.00001 0.00021 34 2PY 0.00009 0.00016 -0.00016 0.00021 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00253 -0.00404 -0.00414 0.00820 0.00810 37 3PX -0.00026 0.00094 -0.00048 -0.00064 -0.00206 38 3PY -0.00024 -0.00058 0.00099 -0.00201 -0.00047 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00396 -0.00383 -0.00394 0.00369 0.00347 41 4YY -0.00397 -0.00389 -0.00389 0.00352 0.00363 42 4ZZ -0.00405 -0.00391 -0.00397 0.00387 0.00381 43 4XY 0.00007 0.00004 0.00004 0.00003 0.00004 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 0.40462 0.55560 -0.14502 0.55115 -0.15367 47 2S 0.01972 0.02753 -0.00719 0.02773 -0.00773 48 2PX 0.00013 -0.00002 -0.00008 -0.00015 0.00011 49 2PY -0.00004 -0.00007 -0.00028 0.00011 0.00020 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00255 -0.00562 0.00148 -0.01107 0.00309 52 3PX -0.00033 0.00052 0.00031 0.00226 -0.00108 53 3PY 0.00010 0.00023 0.00142 -0.00111 -0.00116 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00392 -0.00528 0.00140 -0.00492 0.00130 56 4YY -0.00401 -0.00537 0.00138 -0.00482 0.00141 57 4ZZ -0.00406 -0.00540 0.00141 -0.00522 0.00146 58 4XY -0.00004 -0.00002 0.00004 -0.00001 -0.00012 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 0.40375 0.15359 -0.55165 -0.14245 0.55575 62 2S 0.01967 0.00761 -0.02734 -0.00717 0.02796 63 2PX 0.00003 -0.00028 -0.00008 -0.00021 -0.00010 64 2PY -0.00013 -0.00006 -0.00002 -0.00009 0.00016 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00252 -0.00154 0.00555 0.00284 -0.01117 67 3PX -0.00008 0.00144 0.00030 0.00126 0.00092 68 3PY 0.00034 0.00022 0.00049 0.00093 -0.00237 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00401 -0.00147 0.00534 0.00130 -0.00486 71 4YY -0.00390 -0.00148 0.00524 0.00122 -0.00495 72 4ZZ -0.00405 -0.00149 0.00536 0.00135 -0.00527 73 4XY -0.00003 -0.00005 0.00001 -0.00012 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40585 -0.40108 -0.40921 -0.41094 -0.39990 77 2S 0.01978 -0.01988 -0.02028 -0.02068 -0.02012 78 2PX -0.00010 -0.00015 0.00014 0.00001 -0.00021 79 2PY -0.00009 0.00016 -0.00015 -0.00021 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00255 0.00404 0.00415 0.00829 0.00806 82 3PX 0.00025 0.00095 -0.00048 0.00067 0.00205 83 3PY 0.00024 -0.00058 0.00099 0.00203 0.00046 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00397 0.00381 0.00395 0.00371 0.00345 86 4YY -0.00398 0.00387 0.00390 0.00354 0.00361 87 4ZZ -0.00407 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0.00000 -0.00005 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.22184 102 2S 0.12067 0.17048 103 3PX 0.00000 0.00000 0.00035 104 3PY 0.00000 0.00000 0.00000 0.00032 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 106 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 107 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.22184 107 2S 0.12067 0.17048 108 3PX 0.00000 0.00000 0.00050 109 3PY 0.00000 0.00000 0.00000 0.00016 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 111 11 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 112 2S -0.00090 -0.00453 -0.00003 -0.00003 0.00000 113 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.22184 112 2S 0.12068 0.17050 113 3PX 0.00000 0.00000 0.00015 114 3PY 0.00000 0.00000 0.00000 0.00052 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00005 0.00000 0.00000 118 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22183 117 2S 0.12067 0.17048 118 3PX 0.00000 0.00000 0.00035 119 3PY 0.00000 0.00000 0.00000 0.00032 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 0.74694 4 2PY 0.76005 5 2PZ 0.56283 6 3S 0.50812 7 3PX 0.21022 8 3PY 0.16897 9 3PZ 0.42622 10 4XX 0.00039 11 4YY 0.00008 12 4ZZ -0.02442 13 4XY 0.01175 14 4XZ 0.00244 15 4YZ 0.00576 16 2 C 1S 1.99192 17 2S 0.71314 18 2PX 0.76063 19 2PY 0.74637 20 2PZ 0.56284 21 3S 0.50812 22 3PX 0.16714 23 3PY 0.21203 24 3PZ 0.42621 25 4XX 0.00023 26 4YY 0.00058 27 4ZZ -0.02442 28 4XY 0.01141 29 4XZ 0.00590 30 4YZ 0.00230 31 3 C 1S 1.99192 32 2S 0.71313 33 2PX 0.75296 34 2PY 0.75404 35 2PZ 0.56283 36 3S 0.50815 37 3PX 0.19138 38 3PY 0.18783 39 3PZ 0.42623 40 4XX -0.00066 41 4YY -0.00070 42 4ZZ -0.02442 43 4XY 0.01358 44 4XZ 0.00396 45 4YZ 0.00424 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.74698 49 2PY 0.76002 50 2PZ 0.56284 51 3S 0.50812 52 3PX 0.21019 53 3PY 0.16900 54 3PZ 0.42622 55 4XX 0.00040 56 4YY 0.00007 57 4ZZ -0.02442 58 4XY 0.01174 59 4XZ 0.00244 60 4YZ 0.00576 61 5 C 1S 1.99192 62 2S 0.71314 63 2PX 0.76060 64 2PY 0.74640 65 2PZ 0.56284 66 3S 0.50812 67 3PX 0.16716 68 3PY 0.21200 69 3PZ 0.42621 70 4XX 0.00023 71 4YY 0.00058 72 4ZZ -0.02442 73 4XY 0.01141 74 4XZ 0.00590 75 4YZ 0.00230 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.75289 79 2PY 0.75410 80 2PZ 0.56283 81 3S 0.50816 82 3PX 0.19144 83 3PY 0.18778 84 3PZ 0.42623 85 4XX -0.00067 86 4YY -0.00069 87 4ZZ -0.02442 88 4XY 0.01358 89 4XZ 0.00395 90 4YZ 0.00425 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00764 94 3PY 0.00249 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36398 98 3PX 0.00226 99 3PY 0.00787 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36397 103 3PX 0.00529 104 3PY 0.00484 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36396 108 3PX 0.00765 109 3PY 0.00248 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36398 113 3PX 0.00226 114 3PY 0.00787 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36397 118 3PX 0.00529 119 3PY 0.00484 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803144 0.549438 -0.035797 -0.040510 -0.035795 0.549615 2 C 0.549438 4.803143 0.549606 -0.035796 -0.040523 -0.035794 3 C -0.035797 0.549606 4.803205 0.549454 -0.035793 -0.040515 4 C -0.040510 -0.035796 0.549454 4.803139 0.549603 -0.035797 5 C -0.035795 -0.040523 -0.035793 0.549603 4.803139 0.549443 6 C 0.549615 -0.035794 -0.040515 -0.035797 0.549443 4.803207 7 H 0.368559 -0.042251 0.004829 0.000601 0.004829 -0.042251 8 H -0.042254 0.368556 -0.042253 0.004829 0.000601 0.004829 9 H 0.004828 -0.042247 0.368563 -0.042249 0.004830 0.000601 10 H 0.000601 0.004830 -0.042253 0.368560 -0.042250 0.004828 11 H 0.004829 0.000601 0.004829 -0.042254 0.368556 -0.042255 12 H -0.042248 0.004829 0.000601 0.004829 -0.042248 0.368563 7 8 9 10 11 12 1 C 0.368559 -0.042254 0.004828 0.000601 0.004829 -0.042248 2 C -0.042251 0.368556 -0.042247 0.004830 0.000601 0.004829 3 C 0.004829 -0.042253 0.368563 -0.042253 0.004829 0.000601 4 C 0.000601 0.004829 -0.042249 0.368560 -0.042254 0.004829 5 C 0.004829 0.000601 0.004830 -0.042250 0.368556 -0.042248 6 C -0.042251 0.004829 0.000601 0.004828 -0.042255 0.368563 7 H 0.634525 -0.006454 -0.000189 0.000015 -0.000189 -0.006455 8 H -0.006454 0.634545 -0.006455 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006455 0.634527 -0.006456 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006456 0.634526 -0.006453 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006453 0.634546 -0.006455 12 H -0.006455 -0.000189 0.000015 -0.000189 -0.006455 0.634525 Mulliken charges: 1 1 C -0.084409 2 C -0.084392 3 C -0.084474 4 C -0.084406 5 C -0.084392 6 C -0.084475 7 H 0.084432 8 H 0.084420 9 H 0.084422 10 H 0.084432 11 H 0.084420 12 H 0.084423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000023 2 C 0.000028 3 C -0.000052 4 C 0.000025 5 C 0.000028 6 C -0.000052 APT charges: 1 1 C -0.015337 2 C -0.015248 3 C -0.015174 4 C -0.015339 5 C -0.015249 6 C -0.015172 7 H 0.015252 8 H 0.015252 9 H 0.015254 10 H 0.015253 11 H 0.015252 12 H 0.015254 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000084 2 C 0.000004 3 C 0.000081 4 C -0.000085 5 C 0.000003 6 C 0.000082 Electronic spatial extent (au): = 458.0729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4720 YY= -31.4728 ZZ= -38.5315 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3535 YY= 2.3526 ZZ= -4.7061 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0017 ZZZ= 0.0001 XYY= -0.0022 XXY= 0.0017 XXZ= 0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6743 YYYY= -270.6756 ZZZZ= -39.8992 XXXY= 0.0004 XXXZ= -0.0003 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -90.2252 XXZZ= -60.4102 YYZZ= -60.4089 XXYZ= 0.0007 YYXZ= 0.0005 ZZXY= -0.0001 N-N= 2.032654317254D+02 E-N=-9.439023266432D+02 KE= 2.299465755469D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187929 15.870317 2 O -10.187665 15.875473 3 O -10.187663 15.875472 4 O -10.187111 15.885359 5 O -10.187110 15.885359 6 O -10.186844 15.893477 7 O -0.846780 1.490457 8 O -0.740049 1.605410 9 O -0.740049 1.605420 10 O -0.597406 1.464528 11 O -0.597403 1.464493 12 O -0.517953 0.936786 13 O -0.458219 1.301996 14 O -0.438544 1.446483 15 O -0.416567 1.212115 16 O -0.416563 1.212131 17 O -0.359987 0.932279 18 O -0.339625 1.390293 19 O -0.339606 1.390296 20 O -0.246909 1.117565 21 O -0.246908 1.117580 22 V 0.002667 1.352465 23 V 0.002675 1.352458 24 V 0.091161 0.908889 25 V 0.145164 0.956708 26 V 0.145167 0.956720 27 V 0.161899 1.640308 28 V 0.181868 1.212427 29 V 0.181875 1.212423 30 V 0.190744 1.131409 31 V 0.300724 1.472914 32 V 0.300733 1.472915 33 V 0.318204 1.525550 34 V 0.318220 1.525507 35 V 0.467257 1.458981 36 V 0.526959 1.993652 37 V 0.548337 2.908081 38 V 0.550327 1.681350 39 V 0.561149 1.936026 40 V 0.591833 1.506288 41 V 0.601244 2.488805 42 V 0.601253 2.488815 43 V 0.601535 2.040082 44 V 0.601551 2.040050 45 V 0.624668 1.981562 46 V 0.624675 1.981596 47 V 0.667119 2.202995 48 V 0.667125 2.202980 49 V 0.742513 2.250300 50 V 0.819893 2.601620 51 V 0.819898 2.601590 52 V 0.826321 2.918582 53 V 0.844275 2.381461 54 V 0.844280 2.381467 55 V 0.924620 2.493118 56 V 0.936998 2.434510 57 V 0.937009 2.434601 58 V 0.958456 2.939225 59 V 1.078919 2.075264 60 V 1.078927 2.075274 61 V 1.129618 2.258499 62 V 1.129675 2.258515 63 V 1.201793 2.358456 64 V 1.261738 2.396463 65 V 1.300378 2.363396 66 V 1.406661 2.491290 67 V 1.406669 2.491298 68 V 1.428364 2.555566 69 V 1.428383 2.555587 70 V 1.431623 2.479008 71 V 1.431635 2.478997 72 V 1.750025 2.893980 73 V 1.757838 3.068525 74 V 1.814862 3.088140 75 V 1.882138 2.983726 76 V 1.923761 3.299622 77 V 1.923773 3.299632 78 V 1.969142 3.307618 79 V 1.969145 3.307621 80 V 1.978026 3.022648 81 V 1.978035 3.022662 82 V 2.023834 2.966076 83 V 2.074182 3.347385 84 V 2.074191 3.347337 85 V 2.296531 3.515726 86 V 2.296550 3.515687 87 V 2.356669 3.484745 88 V 2.356711 3.484752 89 V 2.366985 3.251799 90 V 2.411032 3.272240 91 V 2.414941 3.342705 92 V 2.414972 3.342806 93 V 2.443309 3.813940 94 V 2.443323 3.813923 95 V 2.494624 4.091541 96 V 2.494649 4.091603 97 V 2.525969 3.849208 98 V 2.593376 3.753145 99 V 2.600373 3.594356 100 V 2.600380 3.594363 101 V 2.657887 3.926158 102 V 2.771963 3.826401 103 V 2.811476 4.249484 104 V 2.811511 4.249481 105 V 3.049295 4.437291 106 V 3.049327 4.437439 107 V 3.192652 5.012978 108 V 3.235274 4.849000 109 V 3.248147 4.868903 110 V 3.248160 4.868848 111 V 3.394788 4.946376 112 V 3.509238 5.397569 113 V 3.509255 5.397613 114 V 3.952912 5.926571 115 V 4.130458 10.116813 116 V 4.161867 10.149938 117 V 4.161878 10.149956 118 V 4.439045 9.908763 119 V 4.439053 9.908747 120 V 4.830925 10.081129 Total kinetic energy from orbitals= 2.299465755469D+02 Exact polarizability: 71.767 0.000 71.764 0.000 0.000 21.424 Approx polarizability: 119.408 0.000 119.404 0.000 0.000 32.010 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Benzene Optimisation Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04020 2 C 1 S Val( 2S) 0.96398 -0.16543 3 C 1 S Ryd( 3S) 0.00055 1.21905 4 C 1 S Ryd( 4S) 0.00003 4.03358 5 C 1 px Val( 2p) 1.18760 -0.04680 6 C 1 px Ryd( 3p) 0.00514 1.08902 7 C 1 py Val( 2p) 1.07609 -0.03094 8 C 1 py Ryd( 3p) 0.00442 0.73441 9 C 1 pz Val( 2p) 0.99845 -0.09665 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00066 2.49737 12 C 1 dxz Ryd( 3d) 0.00032 1.91073 13 C 1 dyz Ryd( 3d) 0.00049 1.94867 14 C 1 dx2y2 Ryd( 3d) 0.00071 2.54451 15 C 1 dz2 Ryd( 3d) 0.00037 2.35778 16 C 2 S Cor( 1S) 1.99910 -10.04019 17 C 2 S Val( 2S) 0.96397 -0.16542 18 C 2 S Ryd( 3S) 0.00055 1.21897 19 C 2 S Ryd( 4S) 0.00003 4.03367 20 C 2 px Val( 2p) 1.07123 -0.03025 21 C 2 px Ryd( 3p) 0.00439 0.71894 22 C 2 py Val( 2p) 1.19248 -0.04749 23 C 2 py Ryd( 3p) 0.00517 1.10452 24 C 2 pz Val( 2p) 0.99845 -0.09664 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00064 2.48143 27 C 2 dxz Ryd( 3d) 0.00050 1.95035 28 C 2 dyz Ryd( 3d) 0.00031 1.90906 29 C 2 dx2y2 Ryd( 3d) 0.00073 2.56046 30 C 2 dz2 Ryd( 3d) 0.00037 2.35778 31 C 3 S Cor( 1S) 1.99910 -10.04019 32 C 3 S Val( 2S) 0.96397 -0.16542 33 C 3 S Ryd( 3S) 0.00055 1.21906 34 C 3 S Ryd( 4S) 0.00003 4.03356 35 C 3 px Val( 2p) 1.13677 -0.03957 36 C 3 px Ryd( 3p) 0.00481 0.92729 37 C 3 py Val( 2p) 1.12693 -0.03818 38 C 3 py Ryd( 3p) 0.00475 0.89615 39 C 3 pz Val( 2p) 0.99846 -0.09665 40 C 3 pz Ryd( 3p) 0.00061 0.62617 41 C 3 dxy Ryd( 3d) 0.00076 2.58411 42 C 3 dxz Ryd( 3d) 0.00040 1.92811 43 C 3 dyz Ryd( 3d) 0.00041 1.93130 44 C 3 dx2y2 Ryd( 3d) 0.00061 2.45778 45 C 3 dz2 Ryd( 3d) 0.00037 2.35778 46 C 4 S Cor( 1S) 1.99910 -10.04019 47 C 4 S Val( 2S) 0.96397 -0.16542 48 C 4 S Ryd( 3S) 0.00055 1.21907 49 C 4 S Ryd( 4S) 0.00003 4.03356 50 C 4 px Val( 2p) 1.18765 -0.04680 51 C 4 px Ryd( 3p) 0.00514 1.08910 52 C 4 py Val( 2p) 1.07605 -0.03094 53 C 4 py Ryd( 3p) 0.00442 0.73434 54 C 4 pz Val( 2p) 0.99845 -0.09664 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00066 2.49726 57 C 4 dxz Ryd( 3d) 0.00032 1.91079 58 C 4 dyz Ryd( 3d) 0.00049 1.94861 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.54463 60 C 4 dz2 Ryd( 3d) 0.00037 2.35779 61 C 5 S Cor( 1S) 1.99910 -10.04019 62 C 5 S Val( 2S) 0.96397 -0.16542 63 C 5 S Ryd( 3S) 0.00055 1.21898 64 C 5 S Ryd( 4S) 0.00003 4.03365 65 C 5 px Val( 2p) 1.07119 -0.03024 66 C 5 px Ryd( 3p) 0.00439 0.71889 67 C 5 py Val( 2p) 1.19252 -0.04749 68 C 5 py Ryd( 3p) 0.00517 1.10458 69 C 5 pz Val( 2p) 0.99845 -0.09664 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00064 2.48134 72 C 5 dxz Ryd( 3d) 0.00050 1.95030 73 C 5 dyz Ryd( 3d) 0.00031 1.90911 74 C 5 dx2y2 Ryd( 3d) 0.00073 2.56056 75 C 5 dz2 Ryd( 3d) 0.00037 2.35778 76 C 6 S Cor( 1S) 1.99910 -10.04019 77 C 6 S Val( 2S) 0.96398 -0.16543 78 C 6 S Ryd( 3S) 0.00055 1.21906 79 C 6 S Ryd( 4S) 0.00003 4.03357 80 C 6 px Val( 2p) 1.13669 -0.03956 81 C 6 px Ryd( 3p) 0.00481 0.92716 82 C 6 py Val( 2p) 1.12702 -0.03818 83 C 6 py Ryd( 3p) 0.00475 0.89627 84 C 6 pz Val( 2p) 0.99846 -0.09665 85 C 6 pz Ryd( 3p) 0.00061 0.62617 86 C 6 dxy Ryd( 3d) 0.00076 2.58412 87 C 6 dxz Ryd( 3d) 0.00040 1.92800 88 C 6 dyz Ryd( 3d) 0.00041 1.93141 89 C 6 dx2y2 Ryd( 3d) 0.00061 2.45776 90 C 6 dz2 Ryd( 3d) 0.00037 2.35778 91 H 7 S Val( 1S) 0.76002 0.09829 92 H 7 S Ryd( 2S) 0.00083 0.57219 93 H 7 px Ryd( 2p) 0.00039 2.98754 94 H 7 py Ryd( 2p) 0.00009 2.58283 95 H 7 pz Ryd( 2p) 0.00012 2.23655 96 H 8 S Val( 1S) 0.76002 0.09828 97 H 8 S Ryd( 2S) 0.00083 0.57220 98 H 8 px Ryd( 2p) 0.00008 2.56514 99 H 8 py Ryd( 2p) 0.00040 3.00521 100 H 8 pz Ryd( 2p) 0.00012 2.23654 101 H 9 S Val( 1S) 0.76002 0.09829 102 H 9 S Ryd( 2S) 0.00083 0.57218 103 H 9 px Ryd( 2p) 0.00025 2.80295 104 H 9 py Ryd( 2p) 0.00023 2.76743 105 H 9 pz Ryd( 2p) 0.00012 2.23655 106 H 10 S Val( 1S) 0.76002 0.09829 107 H 10 S Ryd( 2S) 0.00083 0.57218 108 H 10 px Ryd( 2p) 0.00039 2.98762 109 H 10 py Ryd( 2p) 0.00009 2.58276 110 H 10 pz Ryd( 2p) 0.00012 2.23655 111 H 11 S Val( 1S) 0.76002 0.09829 112 H 11 S Ryd( 2S) 0.00083 0.57220 113 H 11 px Ryd( 2p) 0.00008 2.56510 114 H 11 py Ryd( 2p) 0.00040 3.00527 115 H 11 pz Ryd( 2p) 0.00012 2.23655 116 H 12 S Val( 1S) 0.76002 0.09829 117 H 12 S Ryd( 2S) 0.00083 0.57218 118 H 12 px Ryd( 2p) 0.00025 2.80282 119 H 12 py Ryd( 2p) 0.00023 2.76754 120 H 12 pz Ryd( 2p) 0.00012 2.23655 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23854 1.99910 4.22613 0.01331 6.23854 C 2 -0.23854 1.99910 4.22613 0.01331 6.23854 C 3 -0.23855 1.99910 4.22614 0.01331 6.23855 C 4 -0.23854 1.99910 4.22612 0.01331 6.23854 C 5 -0.23854 1.99910 4.22613 0.01331 6.23854 C 6 -0.23855 1.99910 4.22614 0.01331 6.23855 H 7 0.23855 0.00000 0.76002 0.00144 0.76145 H 8 0.23854 0.00000 0.76002 0.00144 0.76146 H 9 0.23855 0.00000 0.76002 0.00144 0.76145 H 10 0.23855 0.00000 0.76002 0.00144 0.76145 H 11 0.23854 0.00000 0.76002 0.00144 0.76146 H 12 0.23855 0.00000 0.76002 0.00144 0.76145 ======================================================================= * Total * 0.00000 11.99462 29.91691 0.08846 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91691 ( 99.7230% of 30) Natural Minimal Basis 41.91154 ( 99.7894% of 42) Natural Rydberg Basis 0.08846 ( 0.2106% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.77568 3.22432 6 12 0 3 3 3 0.44 2(2) 1.90 38.77568 3.22432 6 12 0 3 3 3 0.44 3(1) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 4(2) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 5(1) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 6(2) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 7(1) 1.60 40.77477 1.22523 6 15 0 0 0 3 0.44 8(2) 1.60 40.10803 1.89197 6 14 0 1 1 3 0.44 9(3) 1.60 40.77477 1.22523 6 15 0 0 0 3 0.44 10(1) 1.50 40.77477 1.22523 6 15 0 0 0 3 0.44 11(2) 1.50 40.10803 1.89197 6 14 0 1 1 3 0.44 12(3) 1.50 40.77477 1.22523 6 15 0 0 0 3 0.44 13(1) 1.60 40.77477 1.22523 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 28.78012 ( 95.934% of 30) ================== ============================ Total Lewis 40.77477 ( 97.083% of 42) ----------------------------------------------------- Valence non-Lewis 1.16530 ( 2.775% of 42) Rydberg non-Lewis 0.05993 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22523 ( 2.917% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98096) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.5745 -0.0097 0.5624 0.0344 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0027 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.6025 -0.0336 -0.5323 0.0121 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0003 -0.0109 2. (1.98097) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1597 -0.0273 -0.7879 -0.0230 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0142 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.1998 -0.0346 0.7787 0.0088 0.0000 0.0000 -0.0058 0.0000 0.0000 -0.0155 -0.0109 3. (1.66533) BD ( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9997 -0.0133 0.0000 0.0134 -0.0142 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0059 0.0186 0.0000 0.0000 4. (1.98305) BD ( 1) C 1 - H 7 ( 62.04%) 0.7876* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.8018 -0.0139 -0.2463 0.0043 0.0000 0.0000 0.0093 0.0000 0.0000 -0.0138 0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0218 0.0067 0.0000 5. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7743 0.0250 -0.2163 0.0255 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0128 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.7622 -0.0063 0.2556 0.0352 -0.0001 0.0000 -0.0080 0.0000 0.0000 0.0145 -0.0109 6. (1.66534) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0132 -0.0144 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0190 -0.0045 0.0000 0.0000 7. (1.98305) BD ( 1) C 2 - H 8 ( 62.04%) 0.7876* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.1877 0.0033 0.8176 -0.0142 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0150 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0051 -0.0222 0.0000 8. (1.98096) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.1998 0.0346 -0.7788 -0.0088 0.0000 0.0000 -0.0058 0.0000 0.0000 -0.0155 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.1598 0.0273 0.7880 0.0230 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0142 -0.0109 9. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7876* C 3 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.6143 -0.0107 0.5712 -0.0099 0.0001 0.0000 0.0166 0.0000 0.0000 0.0012 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0167 -0.0155 0.0000 10. (1.98098) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.5745 0.0096 -0.5624 -0.0344 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0027 -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 0.6025 0.0336 0.5323 -0.0121 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0003 -0.0109 11. (1.66533) BD ( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9997 -0.0133 0.0000 -0.0190 -0.0042 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 0.0056 0.0187 0.0000 0.0000 12. (1.98305) BD ( 1) C 4 - H 10 ( 62.04%) 0.7876* C 4 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.8019 -0.0140 -0.2462 0.0043 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0138 -0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0218 0.0067 0.0000 13. (1.98096) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.7743 -0.0249 0.2163 -0.0255 0.0001 0.0000 -0.0105 0.0000 0.0000 0.0128 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.7623 0.0063 -0.2556 -0.0351 -0.0001 0.0000 -0.0080 0.0000 0.0000 0.0145 -0.0109 14. (1.98305) BD ( 1) C 5 - H 11 ( 62.04%) 0.7876* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.1876 0.0033 0.8176 -0.0142 0.0000 0.0000 0.0073 0.0000 0.0000 0.0150 0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0051 -0.0222 0.0000 15. (1.98305) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* C 6 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.6142 -0.0107 0.5713 -0.0099 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0012 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0167 -0.0155 0.0000 16. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00482) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.35( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0288 -0.9190 0.0088 0.2825 0.0000 0.0000 0.1479 0.0000 0.0000 -0.2181 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 0.0002 0.0000 -0.0116 0.2912 -0.0377 0.9475 0.0000 -0.0002 -0.1045 0.0000 0.0000 -0.0707 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.58%)d62.28( 98.42%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1254 0.0000 -0.2486 -0.9604 0.0001 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0081 0.9339 0.0000 0.3561 0.0297 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 0.0191 0.0161 -0.0059 -0.0051 0.0000 0.0000 -0.1000 0.0001 0.0003 0.1482 0.0360 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.08%)p 0.01( 0.29%)d 0.81( 44.62%) 29. (0.00001) RY*( 8) C 1 s( 6.73%)p 1.06( 7.12%)d12.81( 86.15%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 31. (0.00001) RY*(10) C 1 s( 41.18%)p 0.00( 0.03%)d 1.43( 58.79%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.33( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0067 -0.2153 0.0294 0.9371 0.0000 0.0001 0.1149 0.0000 0.0000 0.2371 0.0305 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 0.0385 -0.9661 0.0088 -0.2219 0.0000 -0.0001 -0.1136 0.0000 0.0000 0.0549 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.59%)d62.04( 98.41%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1257 0.0001 0.9759 0.1784 -0.0001 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0081 -0.9339 0.0000 0.0556 0.3530 0.0000 -0.0001 36. (0.00023) RY*( 5) C 2 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1067 0.0045 0.0040 -0.0195 -0.0165 0.0000 0.0001 -0.0776 -0.0001 -0.0001 -0.1610 0.0359 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.09%)p 0.01( 0.29%)d 0.81( 44.62%) 39. (0.00001) RY*( 8) C 2 s( 6.72%)p 1.06( 7.12%)d12.81( 86.16%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 41. (0.00001) RY*(10) C 2 s( 41.18%)p 0.00( 0.03%)d 1.43( 58.79%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.35( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0221 0.7041 0.0205 0.6547 0.0000 0.0000 -0.2628 0.0000 0.0000 -0.0191 0.0305 43. (0.00273) RY*( 2) C 3 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0003 0.0000 -0.0269 0.6750 0.0289 -0.7259 0.0000 0.0001 -0.0090 0.0000 0.0000 0.1258 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.60%)d61.42( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1263 0.0000 0.7075 -0.6953 -0.0001 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0081 0.9338 0.0000 -0.1517 -0.3239 0.0000 -0.0001 46. (0.00023) RY*( 5) C 3 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1068 -0.0147 -0.0125 -0.0136 -0.0114 0.0000 -0.0001 0.1783 0.0000 0.0001 0.0124 0.0360 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.09%)p 0.01( 0.29%)d 0.81( 44.62%) 49. (0.00001) RY*( 8) C 3 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 51. (0.00001) RY*(10) C 3 s( 41.11%)p 0.00( 0.03%)d 1.43( 58.86%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.36( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0288 0.9191 -0.0089 -0.2822 0.0000 0.0000 0.1479 0.0000 0.0000 -0.2181 0.0305 53. (0.00273) RY*( 2) C 4 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 -0.0116 0.2909 -0.0377 0.9476 0.0000 0.0002 0.1043 0.0000 0.0000 0.0709 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.61%)d61.01( 98.39%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1267 -0.0001 0.3336 0.9341 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0081 0.9338 0.0000 -0.2776 0.2257 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 -0.0191 -0.0162 0.0058 0.0048 0.0000 0.0001 -0.1008 -0.0001 -0.0002 0.1476 0.0360 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.08%)p 0.01( 0.29%)d 0.81( 44.63%) 59. (0.00001) RY*( 8) C 4 s( 15.14%)p 0.43( 6.49%)d 5.17( 78.36%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 61. (0.00001) RY*(10) C 4 s( 32.76%)p 0.02( 0.66%)d 2.03( 66.58%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.33( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0068 0.2149 -0.0294 -0.9371 0.0000 0.0000 0.1149 0.0000 0.0000 0.2371 0.0305 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 0.0384 -0.9661 0.0088 -0.2216 0.0000 0.0001 0.1135 0.0000 0.0000 -0.0551 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.60%)d61.33( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1264 0.0001 -0.9559 -0.2651 -0.0001 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0081 0.9338 0.0000 -0.2047 0.2933 0.0000 0.0001 66. (0.00023) RY*( 5) C 5 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1067 -0.0044 -0.0037 0.0195 0.0166 0.0000 0.0001 -0.0785 0.0001 0.0001 -0.1606 0.0359 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.09%)p 0.01( 0.29%)d 0.81( 44.62%) 69. (0.00001) RY*( 8) C 5 s( 6.72%)p 1.06( 7.12%)d12.81( 86.16%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 71. (0.00001) RY*(10) C 5 s( 41.18%)p 0.00( 0.03%)d 1.43( 58.79%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.35( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0221 -0.7039 -0.0205 -0.6550 0.0000 0.0000 -0.2628 0.0000 0.0000 -0.0191 0.0305 73. (0.00273) RY*( 2) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0001 0.0000 -0.0269 0.6752 0.0289 -0.7257 0.0000 -0.0001 0.0093 0.0000 0.0000 -0.1258 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.59%)d62.01( 98.41%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1257 0.0001 -0.6424 0.7559 -0.0001 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0081 0.9339 0.0000 0.3336 0.1283 0.0000 -0.0001 76. (0.00023) RY*( 5) C 6 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1068 0.0146 0.0123 0.0136 0.0116 0.0000 0.0000 0.1782 0.0001 -0.0001 0.0133 0.0360 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.09%)p 0.01( 0.29%)d 0.81( 44.62%) 79. (0.00001) RY*( 8) C 6 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 81. (0.00001) RY*(10) C 6 s( 41.11%)p 0.00( 0.03%)d 1.43( 58.85%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0075 -0.0023 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0001 1.0000 84. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 86. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0017 -0.0077 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 88. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 89. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 90. (0.00083) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0058 -0.0054 0.0001 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.0001 0.0000 1.0000 92. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 93. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 94. (0.00083) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0075 0.0024 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0002 1.0000 96. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 98. (0.00083) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0018 0.0077 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 100. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 102. (0.00083) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0058 0.0054 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01576) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.5745 -0.0097 0.5624 0.0344 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0027 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.6025 -0.0336 -0.5323 0.0121 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0003 -0.0109 107. (0.01576) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1597 -0.0273 -0.7879 -0.0230 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0142 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.1998 -0.0346 0.7787 0.0088 0.0000 0.0000 -0.0058 0.0000 0.0000 -0.0155 -0.0109 108. (0.33241) BD*( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9997 -0.0133 0.0000 0.0134 -0.0142 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0059 0.0186 0.0000 0.0000 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.8018 0.0139 0.2463 -0.0043 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0138 -0.0105 ( 62.04%) -0.7876* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0218 -0.0067 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.7743 -0.0250 0.2163 -0.0255 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0128 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 0.7622 0.0063 -0.2556 -0.0352 0.0001 0.0000 0.0080 0.0000 0.0000 -0.0145 0.0109 111. (0.33240) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0132 -0.0144 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0190 -0.0045 0.0000 0.0000 112. (0.01226) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.1877 -0.0033 -0.8176 0.0142 0.0000 0.0000 0.0073 0.0000 0.0000 0.0150 0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0051 0.0222 0.0000 113. (0.01577) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.1998 -0.0346 0.7788 0.0088 0.0000 0.0000 0.0058 0.0000 0.0000 0.0155 0.0109 ( 50.00%) -0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.1598 -0.0273 -0.7880 -0.0230 0.0000 0.0000 0.0086 0.0000 0.0000 0.0142 0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.6143 0.0107 -0.5712 0.0099 -0.0001 0.0000 -0.0166 0.0000 0.0000 -0.0012 0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0167 0.0155 0.0000 115. (0.01576) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.5745 0.0096 -0.5624 -0.0344 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0027 -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 0.6025 0.0336 0.5323 -0.0121 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0003 -0.0109 116. (0.33240) BD*( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9997 -0.0133 0.0000 -0.0190 -0.0042 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 0.0056 0.0187 0.0000 0.0000 117. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.8019 0.0140 0.2462 -0.0043 0.0000 0.0000 0.0093 0.0000 0.0000 -0.0138 0.0105 ( 62.04%) -0.7876* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0218 -0.0067 0.0000 118. (0.01576) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.7743 0.0249 -0.2163 0.0255 -0.0001 0.0000 0.0105 0.0000 0.0000 -0.0128 0.0109 ( 50.00%) -0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.7623 -0.0063 0.2556 0.0351 0.0001 0.0000 0.0080 0.0000 0.0000 -0.0145 0.0109 119. (0.01226) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.1876 -0.0033 -0.8176 0.0142 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0150 -0.0105 ( 62.04%) -0.7876* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0051 0.0222 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.6142 0.0107 -0.5713 0.0099 0.0000 0.0000 0.0166 0.0000 0.0000 0.0012 -0.0105 ( 62.04%) -0.7876* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0167 0.0155 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 42.9 90.0 46.6 3.7 90.0 219.3 3.6 2. BD ( 1) C 1 - C 6 90.0 282.9 90.0 279.3 3.7 90.0 106.6 3.7 3. BD ( 2) C 1 - C 6 90.0 282.9 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 342.9 90.0 346.6 3.7 90.0 159.3 3.7 6. BD ( 2) C 2 - C 3 90.0 342.9 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 282.9 90.0 286.6 3.6 90.0 99.3 3.6 10. BD ( 1) C 4 - C 5 90.0 222.9 90.0 226.6 3.7 90.0 39.3 3.7 11. BD ( 2) C 4 - C 5 90.0 222.9 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 162.9 90.0 166.6 3.6 90.0 339.3 3.6 108. BD*( 2) C 1 - C 6 90.0 282.9 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 342.9 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 222.9 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 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.71 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.71 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.32 1.17 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.57 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.71 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.71 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.67 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.67 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.67 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.67 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.67 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.67 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.71 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.71 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.71 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98096 -0.68185 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 1.98097 -0.68199 106(g),118(g),112(v),119(v) 33(v),63(v),120(g),109(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66533 -0.23794 116(v),111(v),65(v),35(v) 4. BD ( 1) C 1 - H 7 1.98305 -0.51236 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68201 106(g),113(g),109(v),117(v) 53(v),23(v),114(g),112(g) 22(v),52(v) 6. BD ( 2) C 2 - C 3 1.66534 -0.23795 108(v),116(v),55(v),25(v) 7. BD ( 1) C 2 - H 8 1.98305 -0.51234 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98096 -0.68183 110(g),115(g),112(v),119(v) 33(v),63(v),114(g),117(g) 62(v),32(v) 9. BD ( 1) C 3 - H 9 1.98305 -0.51236 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68201 118(g),113(g),120(v),114(v) 43(v),73(v),117(g),119(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66533 -0.23794 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98305 -0.51236 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98096 -0.68186 115(g),107(g),117(v),109(v) 23(v),53(v),119(g),120(g) 52(v),22(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51235 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51235 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04058 73(v),33(v),118(v),110(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04057 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04057 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04057 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04057 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04057 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00482 1.27863 23. RY*( 2) C 1 0.00273 0.71507 24. RY*( 3) C 1 0.00061 1.93087 25. RY*( 4) C 1 0.00040 0.76526 26. RY*( 5) C 1 0.00023 1.11051 27. RY*( 6) C 1 0.00010 2.42554 28. RY*( 7) C 1 0.00005 3.50254 29. RY*( 8) C 1 0.00001 2.43634 30. RY*( 9) C 1 0.00000 1.79030 31. RY*( 10) C 1 0.00001 2.98813 32. RY*( 1) C 2 0.00482 1.27866 33. RY*( 2) C 2 0.00273 0.71508 34. RY*( 3) C 2 0.00061 1.93081 35. RY*( 4) C 2 0.00040 0.76534 36. RY*( 5) C 2 0.00023 1.11051 37. RY*( 6) C 2 0.00010 2.42553 38. RY*( 7) C 2 0.00005 3.50267 39. RY*( 8) C 2 0.00001 2.43632 40. RY*( 9) C 2 0.00000 1.79030 41. RY*( 10) C 2 0.00001 2.98803 42. RY*( 1) C 3 0.00482 1.27863 43. RY*( 2) C 3 0.00273 0.71508 44. RY*( 3) C 3 0.00061 1.93058 45. RY*( 4) C 3 0.00040 0.76559 46. RY*( 5) C 3 0.00023 1.11044 47. RY*( 6) C 3 0.00010 2.42554 48. RY*( 7) C 3 0.00005 3.50269 49. RY*( 8) C 3 0.00001 2.43742 50. RY*( 9) C 3 0.00000 1.79027 51. RY*( 10) C 3 0.00001 2.98697 52. RY*( 1) C 4 0.00482 1.27864 53. RY*( 2) C 4 0.00273 0.71507 54. RY*( 3) C 4 0.00061 1.93043 55. RY*( 4) C 4 0.00040 0.76570 56. RY*( 5) C 4 0.00023 1.11052 57. RY*( 6) C 4 0.00010 2.42555 58. RY*( 7) C 4 0.00005 3.50252 59. RY*( 8) C 4 0.00001 2.57152 60. RY*( 9) C 4 0.00000 1.79031 61. RY*( 10) C 4 0.00001 2.85298 62. RY*( 1) C 5 0.00482 1.27866 63. RY*( 2) C 5 0.00273 0.71509 64. RY*( 3) C 5 0.00061 1.93056 65. RY*( 4) C 5 0.00040 0.76558 66. RY*( 5) C 5 0.00023 1.11052 67. RY*( 6) C 5 0.00010 2.42554 68. RY*( 7) C 5 0.00005 3.50269 69. RY*( 8) C 5 0.00001 2.43633 70. RY*( 9) C 5 0.00000 1.79030 71. RY*( 10) C 5 0.00001 2.98801 72. RY*( 1) C 6 0.00482 1.27863 73. RY*( 2) C 6 0.00273 0.71508 74. RY*( 3) C 6 0.00061 1.93078 75. RY*( 4) C 6 0.00040 0.76538 76. RY*( 5) C 6 0.00023 1.11045 77. RY*( 6) C 6 0.00010 2.42554 78. RY*( 7) C 6 0.00005 3.50266 79. RY*( 8) C 6 0.00001 2.43741 80. RY*( 9) C 6 0.00000 1.79027 81. RY*( 10) C 6 0.00001 2.98698 82. RY*( 1) H 7 0.00083 0.57367 83. RY*( 2) H 7 0.00012 2.23655 84. RY*( 3) H 7 0.00006 2.54064 85. RY*( 4) H 7 0.00001 3.02223 86. RY*( 1) H 8 0.00083 0.57369 87. RY*( 2) H 8 0.00012 2.23654 88. RY*( 3) H 8 0.00006 2.54065 89. RY*( 4) H 8 0.00001 3.02221 90. RY*( 1) H 9 0.00083 0.57366 91. RY*( 2) H 9 0.00012 2.23655 92. RY*( 3) H 9 0.00006 2.54065 93. RY*( 4) H 9 0.00001 3.02224 94. RY*( 1) H 10 0.00083 0.57367 95. RY*( 2) H 10 0.00012 2.23655 96. RY*( 3) H 10 0.00006 2.54065 97. RY*( 4) H 10 0.00001 3.02224 98. RY*( 1) H 11 0.00083 0.57369 99. RY*( 2) H 11 0.00012 2.23655 100. RY*( 3) H 11 0.00006 2.54065 101. RY*( 4) H 11 0.00001 3.02222 102. RY*( 1) H 12 0.00083 0.57367 103. RY*( 2) H 12 0.00012 2.23655 104. RY*( 3) H 12 0.00006 2.54065 105. RY*( 4) H 12 0.00001 3.02223 106. BD*( 1) C 1 - C 2 0.01576 0.58805 107. BD*( 1) C 1 - C 6 0.01576 0.58829 108. BD*( 2) C 1 - C 6 0.33241 0.04294 111(v),116(v),25(g),75(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48658 110. BD*( 1) C 2 - C 3 0.01576 0.58833 111. BD*( 2) C 2 - C 3 0.33240 0.04295 116(v),108(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01226 0.48656 113. BD*( 1) C 3 - C 4 0.01577 0.58801 114. BD*( 1) C 3 - H 9 0.01225 0.48659 115. BD*( 1) C 4 - C 5 0.01576 0.58834 116. BD*( 2) C 4 - C 5 0.33240 0.04295 111(v),108(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48659 118. BD*( 1) C 5 - C 6 0.01576 0.58805 119. BD*( 1) C 5 - H 11 0.01226 0.48657 120. BD*( 1) C 6 - H 12 0.01225 0.48658 ------------------------------- Total Lewis 40.77477 ( 97.0828%) Valence non-Lewis 1.16530 ( 2.7745%) Rydberg non-Lewis 0.05993 ( 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 --- -11.6655 0.0006 0.0008 0.0010 5.1881 15.0078 Low frequencies --- 414.0175 414.6060 621.0759 Diagonal vibrational polarizability: 0.2795997 0.2794197 4.1548399 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 -- 414.0174 414.6060 621.0759 Red. masses -- 2.9401 2.9439 6.0698 Frc consts -- 0.2969 0.2982 1.3795 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.00 0.00 0.21 0.34 -0.06 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.00 0.05 0.27 0.00 3 6 0.00 0.00 -0.12 0.00 0.00 -0.21 -0.04 0.17 0.00 4 6 0.00 0.00 -0.12 0.00 0.00 0.21 -0.34 0.06 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.00 -0.05 -0.27 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.21 0.04 -0.17 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 0.46 0.31 -0.16 0.00 8 1 0.00 0.00 0.52 0.00 0.00 -0.01 -0.21 0.21 0.00 9 1 0.00 0.00 -0.27 0.00 0.00 -0.45 0.21 -0.10 0.00 10 1 0.00 0.00 -0.25 0.00 0.00 0.46 -0.31 0.16 0.00 11 1 0.00 0.00 0.52 0.00 0.00 -0.01 0.21 -0.21 0.00 12 1 0.00 0.00 -0.27 0.00 0.00 -0.45 -0.21 0.10 0.00 4 5 6 A A A Frequencies -- 621.2582 693.5369 718.1971 Red. masses -- 6.0702 1.0848 3.8769 Frc consts -- 1.3804 0.3074 1.1782 IR Inten -- 0.0000 74.2607 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.17 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.16 -0.22 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.28 0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.05 0.17 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.16 0.22 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.28 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.16 0.18 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.10 -0.28 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.22 0.28 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.16 -0.18 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.10 0.28 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.22 -0.28 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 864.4852 864.7176 973.9341 Red. masses -- 1.2476 1.2476 1.3598 Frc consts -- 0.5493 0.5496 0.7599 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.06 2 6 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.10 3 6 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.05 4 6 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 0.06 5 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.10 6 6 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 0.05 7 1 0.00 0.00 0.03 0.00 0.00 0.57 0.00 0.00 -0.30 8 1 0.00 0.00 -0.48 0.00 0.00 0.31 0.00 0.00 0.57 9 1 0.00 0.00 -0.51 0.00 0.00 -0.26 0.00 0.00 -0.26 10 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.00 0.00 -0.30 11 1 0.00 0.00 0.48 0.00 0.00 -0.31 0.00 0.00 0.57 12 1 0.00 0.00 0.51 0.00 0.00 0.26 0.00 0.00 -0.26 10 11 12 A A A Frequencies -- 974.3684 1012.8774 1017.8831 Red. masses -- 1.3589 1.2230 6.5559 Frc consts -- 0.7601 0.7393 4.0020 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 -0.06 0.28 -0.09 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 0.28 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.06 -0.21 -0.20 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.06 0.28 -0.09 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.06 -0.06 0.28 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.06 -0.21 -0.20 0.00 7 1 0.00 0.00 0.48 0.00 0.00 0.40 0.27 -0.09 0.00 8 1 0.00 0.00 0.02 0.00 0.00 -0.40 -0.06 0.28 0.00 9 1 0.00 0.00 -0.50 0.00 0.00 0.40 -0.21 -0.20 0.00 10 1 0.00 0.00 0.48 0.00 0.00 -0.40 0.27 -0.08 0.00 11 1 0.00 0.00 0.02 0.00 0.00 0.40 -0.06 0.28 0.00 12 1 0.00 0.00 -0.50 0.00 0.00 -0.40 -0.21 -0.20 0.00 13 14 15 A A A Frequencies -- 1019.8926 1066.4135 1066.8573 Red. masses -- 6.0153 1.6835 1.6843 Frc consts -- 3.6865 1.1280 1.1295 IR Inten -- 0.0000 3.4098 3.4064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.08 0.00 0.08 -0.07 0.00 -0.08 -0.04 0.00 2 6 -0.06 0.27 0.00 -0.08 -0.01 0.00 -0.02 0.12 0.00 3 6 0.20 0.19 0.00 0.05 0.10 0.00 0.09 -0.02 0.00 4 6 0.26 -0.08 0.00 0.08 -0.07 0.00 -0.08 -0.04 0.00 5 6 0.06 -0.27 0.00 -0.08 -0.01 0.00 -0.02 0.12 0.00 6 6 -0.20 -0.19 0.00 0.05 0.10 0.00 0.09 -0.02 0.00 7 1 -0.29 0.09 0.00 0.01 -0.33 0.00 -0.20 -0.41 0.00 8 1 -0.07 0.29 0.00 -0.53 -0.11 0.00 0.02 0.13 0.00 9 1 0.22 0.21 0.00 -0.07 0.25 0.00 0.38 -0.32 0.00 10 1 0.29 -0.09 0.00 0.01 -0.33 0.00 -0.20 -0.41 0.00 11 1 0.07 -0.29 0.00 -0.53 -0.11 0.00 0.02 0.13 0.00 12 1 -0.22 -0.20 0.00 -0.07 0.25 0.00 0.38 -0.32 0.00 16 17 18 A A A Frequencies -- 1179.3982 1202.2162 1202.4854 Red. masses -- 1.0792 1.1338 1.1343 Frc consts -- 0.8844 0.9655 0.9664 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.02 0.06 0.00 2 6 0.03 0.01 0.00 0.06 0.01 0.00 -0.02 0.00 0.00 3 6 -0.02 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 0.00 4 6 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.02 -0.06 0.00 5 6 0.03 0.01 0.00 -0.06 -0.01 0.00 0.02 0.00 0.00 6 6 -0.02 0.02 0.00 0.03 -0.04 0.00 0.03 -0.03 0.00 7 1 -0.12 -0.39 0.00 -0.03 -0.10 0.00 0.17 0.54 0.00 8 1 0.40 0.09 0.00 0.53 0.12 0.00 -0.18 -0.04 0.00 9 1 -0.28 0.30 0.00 -0.29 0.32 0.00 -0.26 0.27 0.00 10 1 -0.12 -0.39 0.00 0.03 0.11 0.00 -0.17 -0.54 0.00 11 1 0.40 0.09 0.00 -0.53 -0.12 0.00 0.18 0.04 0.00 12 1 -0.28 0.30 0.00 0.29 -0.32 0.00 0.26 -0.27 0.00 19 20 21 A A A Frequencies -- 1356.1244 1380.3459 1524.3855 Red. masses -- 6.7148 1.2476 2.0392 Frc consts -- 7.2758 1.4005 2.7919 IR Inten -- 0.0000 0.0000 6.6098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.28 0.00 -0.02 -0.06 0.00 -0.05 0.10 0.00 2 6 0.29 0.07 0.00 -0.06 -0.01 0.00 0.15 0.03 0.00 3 6 -0.20 0.21 0.00 -0.04 0.04 0.00 -0.02 -0.11 0.00 4 6 -0.09 -0.28 0.00 0.02 0.06 0.00 -0.05 0.10 0.00 5 6 0.29 0.07 0.00 0.06 0.01 0.00 0.15 0.03 0.00 6 6 -0.20 0.22 0.00 0.04 -0.04 0.00 -0.02 -0.11 0.00 7 1 0.08 0.27 0.00 0.12 0.39 0.00 -0.18 -0.26 0.00 8 1 -0.28 -0.06 0.00 0.39 0.09 0.00 -0.52 -0.13 0.00 9 1 0.19 -0.21 0.00 0.27 -0.30 0.00 -0.24 0.10 0.00 10 1 0.08 0.27 0.00 -0.12 -0.39 0.00 -0.18 -0.26 0.00 11 1 -0.28 -0.06 0.00 -0.39 -0.09 0.00 -0.52 -0.13 0.00 12 1 0.19 -0.21 0.00 -0.27 0.30 0.00 -0.24 0.10 0.00 22 23 24 A A A Frequencies -- 1524.8478 1653.0675 1653.3135 Red. masses -- 2.0380 5.3957 5.4080 Frc consts -- 2.7919 8.6872 8.7096 IR Inten -- 6.6070 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.10 0.00 0.12 0.31 0.00 0.13 -0.09 0.00 2 6 0.01 -0.09 0.00 -0.17 -0.16 0.00 -0.28 0.03 0.00 3 6 -0.12 0.07 0.00 0.02 0.19 0.00 0.25 -0.19 0.00 4 6 0.09 0.10 0.00 -0.12 -0.31 0.00 -0.13 0.09 0.00 5 6 0.01 -0.09 0.00 0.17 0.16 0.00 0.28 -0.03 0.00 6 6 -0.12 0.07 0.00 -0.02 -0.19 0.00 -0.25 0.19 0.00 7 1 -0.07 -0.45 0.00 -0.10 -0.40 0.00 0.18 0.01 0.00 8 1 0.06 -0.10 0.00 0.28 -0.07 0.00 0.30 0.17 0.00 9 1 0.29 -0.39 0.00 0.22 -0.01 0.00 -0.21 0.33 0.00 10 1 -0.07 -0.45 0.00 0.10 0.40 0.00 -0.18 0.00 0.00 11 1 0.06 -0.10 0.00 -0.28 0.07 0.00 -0.29 -0.17 0.00 12 1 0.29 -0.39 0.00 -0.22 0.01 0.00 0.22 -0.32 0.00 25 26 27 A A A Frequencies -- 3175.0649 3184.4387 3184.8165 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4348 6.4979 6.4996 IR Inten -- 0.0053 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 2 6 0.01 -0.03 0.00 0.01 -0.05 0.00 0.00 0.02 0.00 3 6 0.02 0.02 0.00 0.01 0.01 0.00 -0.04 -0.03 0.00 4 6 -0.03 0.01 0.00 0.04 -0.01 0.00 0.03 -0.01 0.00 5 6 0.01 -0.03 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 6 6 0.02 0.02 0.00 -0.01 -0.01 0.00 0.04 0.03 0.00 7 1 0.39 -0.12 0.00 0.41 -0.13 0.00 0.36 -0.11 0.00 8 1 -0.09 0.40 0.00 -0.12 0.53 0.00 0.04 -0.19 0.00 9 1 -0.29 -0.27 0.00 -0.07 -0.07 0.00 0.41 0.38 0.00 10 1 0.39 -0.12 0.00 -0.42 0.13 0.00 -0.36 0.11 0.00 11 1 -0.09 0.40 0.00 0.12 -0.53 0.00 -0.04 0.19 0.00 12 1 -0.29 -0.27 0.00 0.08 0.07 0.00 -0.41 -0.38 0.00 28 29 30 A A A Frequencies -- 3200.0890 3200.4776 3210.8583 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6086 6.6101 6.6799 IR Inten -- 46.5740 46.5753 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.03 -0.01 0.00 0.04 -0.01 0.00 2 6 -0.01 0.05 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 3 6 0.01 0.00 0.00 0.04 0.04 0.00 -0.03 -0.03 0.00 4 6 -0.04 0.01 0.00 0.03 -0.01 0.00 -0.04 0.01 0.00 5 6 -0.01 0.05 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 6 6 0.01 0.00 0.00 0.04 0.04 0.00 0.03 0.03 0.00 7 1 0.45 -0.14 0.00 -0.31 0.10 0.00 -0.39 0.12 0.00 8 1 0.11 -0.51 0.00 0.06 -0.23 0.00 -0.09 0.39 0.00 9 1 -0.05 -0.04 0.00 -0.42 -0.39 0.00 0.30 0.28 0.00 10 1 0.45 -0.14 0.00 -0.31 0.10 0.00 0.39 -0.12 0.00 11 1 0.11 -0.51 0.00 0.06 -0.23 0.00 0.09 -0.39 0.00 12 1 -0.04 -0.03 0.00 -0.42 -0.39 0.00 -0.30 -0.28 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 -- 317.12924 317.13835 634.26758 X 0.99940 0.03470 0.00000 Y -0.03470 0.99940 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27312 0.27311 0.13656 Rotational constants (GHZ): 5.69087 5.69071 2.84539 Zero-point vibrational energy 264231.5 (Joules/Mol) 63.15283 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.68 596.52 893.59 893.85 997.84 (Kelvin) 1033.32 1243.80 1244.13 1401.27 1401.90 1457.30 1464.50 1467.40 1534.33 1534.97 1696.89 1729.72 1730.11 1951.16 1986.01 2193.25 2193.91 2378.39 2378.75 4568.20 4581.69 4582.23 4604.21 4604.77 4619.70 Zero-point correction= 0.100640 (Hartree/Particle) Thermal correction to Energy= 0.105030 Thermal correction to Enthalpy= 0.105974 Thermal correction to Gibbs Free Energy= 0.073178 Sum of electronic and zero-point Energies= -232.157578 Sum of electronic and thermal Energies= -232.153189 Sum of electronic and thermal Enthalpies= -232.152244 Sum of electronic and thermal Free Energies= -232.185040 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.907 17.147 69.025 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.659 Vibrational 64.130 11.185 4.387 Vibration 1 0.778 1.440 0.913 Vibration 2 0.778 1.439 0.910 Q Log10(Q) Ln(Q) Total Bot 0.218990D-33 -33.659575 -77.504036 Total V=0 0.428271D+13 12.631718 29.085606 Vib (Bot) 0.893739D-46 -46.048789 -106.031256 Vib (Bot) 1 0.426042D+00 -0.370547 -0.853217 Vib (Bot) 2 0.425249D+00 -0.371357 -0.855081 Vib (V=0) 0.174785D+01 0.242504 0.558386 Vib (V=0) 1 0.115690D+01 0.063294 0.145740 Vib (V=0) 2 0.115638D+01 0.063101 0.145296 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904118D+05 4.956225 11.412130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106994 0.000035263 0.000002514 2 6 -0.000077776 -0.000069311 0.000013963 3 6 0.000011292 -0.000070029 -0.000010741 4 6 -0.000054919 0.000145507 0.000000444 5 6 -0.000102710 0.000027738 0.000014943 6 6 0.000109951 -0.000065519 -0.000014770 7 1 -0.000193139 0.000058224 -0.000003527 8 1 -0.000034685 0.000190367 -0.000000226 9 1 0.000135442 0.000143848 -0.000002657 10 1 0.000191269 -0.000078309 0.000001220 11 1 0.000052704 -0.000191026 -0.000004350 12 1 -0.000144423 -0.000126753 0.000003188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193139 RMS 0.000093890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01478 0.01483 0.02877 0.03255 0.05066 Eigenvalues --- 0.05070 0.05398 0.06383 0.06390 0.07744 Eigenvalues --- 0.07754 0.10401 0.10406 0.17886 0.19017 Eigenvalues --- 0.19055 0.19070 0.19741 0.28158 0.39435 Eigenvalues --- 0.39441 0.68099 0.68108 0.82078 0.95128 Eigenvalues --- 1.03845 1.11369 1.11413 1.29135 1.29199 Angle between quadratic step and forces= 39.34 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000001 0.000013 0.000003 0.000000 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.52455 0.00011 0.00000 -0.00009 -0.00009 -2.52464 Y1 0.76689 0.00004 0.00000 0.00007 0.00006 0.76695 Z1 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00002 X2 -0.59791 -0.00008 0.00000 -0.00013 -0.00015 -0.59806 Y2 2.56975 -0.00007 0.00000 0.00025 0.00025 2.57000 Z2 -0.00013 0.00001 0.00000 0.00014 0.00015 0.00002 X3 1.92639 0.00001 0.00000 0.00029 0.00028 1.92668 Y3 1.80286 -0.00007 0.00000 0.00025 0.00026 1.80313 Z3 0.00010 -0.00001 0.00000 -0.00009 -0.00008 0.00003 X4 2.52448 -0.00005 0.00000 0.00015 0.00016 2.52464 Y4 -0.76711 0.00015 0.00000 0.00014 0.00016 -0.76695 Z4 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00002 X5 0.59812 -0.00010 0.00000 -0.00008 -0.00007 0.59806 Y5 -2.56970 0.00003 0.00000 -0.00031 -0.00030 -2.57000 Z5 -0.00012 0.00001 0.00000 0.00012 0.00014 0.00002 X6 -1.92654 0.00011 0.00000 -0.00014 -0.00013 -1.92668 Y6 -1.80271 -0.00007 0.00000 -0.00041 -0.00042 -1.80312 Z6 0.00011 -0.00001 0.00000 -0.00010 -0.00009 0.00002 X7 -4.48823 -0.00019 0.00000 -0.00062 -0.00063 -4.48886 Y7 1.36366 0.00006 0.00000 0.00025 0.00023 1.36389 Z7 0.00012 0.00000 0.00000 -0.00011 -0.00010 0.00002 X8 -1.06336 -0.00003 0.00000 -0.00010 -0.00012 -1.06348 Y8 4.56866 0.00019 0.00000 0.00080 0.00080 4.56946 Z8 -0.00015 0.00000 0.00000 0.00016 0.00017 0.00003 X9 3.42512 0.00014 0.00000 0.00058 0.00056 3.42568 Y9 3.20499 0.00014 0.00000 0.00073 0.00075 3.20574 Z9 0.00028 0.00000 0.00000 -0.00027 -0.00025 0.00003 X10 4.48831 0.00019 0.00000 0.00054 0.00055 4.48886 Y10 -1.36338 -0.00008 0.00000 -0.00053 -0.00051 -1.36388 Z10 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 X11 1.06311 0.00005 0.00000 0.00035 0.00038 1.06348 Y11 -4.56870 -0.00019 0.00000 -0.00076 -0.00075 -4.56945 Z11 -0.00003 0.00000 0.00000 0.00003 0.00005 0.00002 X12 -3.42493 -0.00014 0.00000 -0.00076 -0.00074 -3.42568 Y12 -3.20522 -0.00013 0.00000 -0.00051 -0.00053 -3.20574 Z12 0.00011 0.00000 0.00000 -0.00011 -0.00009 0.00002 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000799 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-4.810506D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 20:28:56 2018.