Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69613/Gau-24252.inp -scrdir=/home/scan-user-1/run/69613/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24253. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3657079.cx1b/rwf ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=grid=ultrafin e ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ----------- benzene opt ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.33576 -0.40639 0. C -0.31582 -1.35999 0.00007 C 1.01981 -0.9536 -0.00006 C 1.33573 0.40651 0.00001 C 0.31593 1.35996 0.00006 C -1.01989 0.95352 -0.00006 H -2.37476 -0.72263 -0.00007 H -0.56167 -2.41787 0.00008 H 1.81322 -1.69524 -0.00015 H 2.3748 0.72248 0.00001 H 0.56154 2.41789 0.00001 H -1.81312 1.69535 -0.00006 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335761 -0.406393 0.000004 2 6 0 -0.315819 -1.359989 0.000067 3 6 0 1.019811 -0.953599 -0.000055 4 6 0 1.335726 0.406505 0.000008 5 6 0 0.315932 1.359960 0.000061 6 6 0 -1.019890 0.953517 -0.000057 7 1 0 -2.374762 -0.722633 -0.000065 8 1 0 -0.561673 -2.417869 0.000078 9 1 0 1.813219 -1.695235 -0.000148 10 1 0 2.374801 0.722481 0.000009 11 1 0 0.561538 2.417891 0.000015 12 1 0 -1.813121 1.695353 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396291 0.000000 3 C 2.418295 1.396088 0.000000 4 C 2.792426 2.418285 1.396311 0.000000 5 C 2.418283 2.792352 2.418264 1.396086 0.000000 6 C 1.396112 2.418270 2.792395 2.418295 1.396287 7 H 1.086063 2.155335 3.402422 3.878489 3.402504 8 H 2.155283 1.086073 2.155268 3.402530 3.878425 9 H 3.402526 2.155270 1.086057 2.155299 3.402365 10 H 3.878483 3.402370 2.155282 1.086056 2.155301 11 H 3.402400 3.878419 3.402493 2.155235 1.086067 12 H 2.155275 3.402504 3.878460 3.402406 2.155309 6 7 8 9 10 6 C 0.000000 7 H 2.155263 0.000000 8 H 3.402382 2.482159 0.000000 9 H 3.878453 4.299435 2.482401 0.000000 10 H 3.402544 4.964545 4.299382 2.482081 0.000000 11 H 2.155297 4.299390 4.964492 4.299362 2.482406 12 H 1.086065 2.482357 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 -1.335746 0.406442 -0.000004 2 6 0 -0.315769 1.360001 -0.000067 3 6 0 1.019846 0.953561 0.000055 4 6 0 1.335711 -0.406554 -0.000008 5 6 0 0.315882 -1.359972 -0.000061 6 6 0 -1.019925 -0.953480 0.000057 7 1 0 -2.374736 0.722720 0.000065 8 1 0 -0.561585 2.417889 -0.000078 9 1 0 1.813281 1.695169 0.000148 10 1 0 2.374775 -0.722568 -0.000009 11 1 0 0.561450 -2.417912 -0.000015 12 1 0 -1.813183 -1.695287 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908686 5.6907059 2.8453936 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2654203114 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=27634018. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258204122 A.U. after 10 cycles Convg = 0.8705D-08 -V/T = 2.0101 ********************************************************************** 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 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41656 -0.35998 -0.33962 -0.33960 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09117 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19074 0.30072 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31822 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54834 0.55040 0.56115 0.59184 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84427 0.84428 0.92466 0.93699 Alpha virt. eigenvalues -- 0.93701 0.95845 1.07892 1.07893 1.12961 Alpha virt. eigenvalues -- 1.12964 1.20179 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40667 1.42836 1.42838 1.43162 1.43164 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81489 1.88214 1.92376 Alpha virt. eigenvalues -- 1.92377 1.96914 1.96915 1.97803 1.97804 Alpha virt. eigenvalues -- 2.02383 2.07417 2.07418 2.29653 2.29655 Alpha virt. eigenvalues -- 2.35667 2.35671 2.36699 2.41103 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44331 2.44332 2.49462 2.49465 Alpha virt. eigenvalues -- 2.52597 2.59337 2.60037 2.60038 2.65789 Alpha virt. eigenvalues -- 2.77196 2.81148 2.81151 3.04930 3.04933 Alpha virt. eigenvalues -- 3.19265 3.23528 3.24815 3.24816 3.39479 Alpha virt. eigenvalues -- 3.50924 3.50926 3.95291 4.13047 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43905 4.43905 4.83093 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 0.40668 -0.52543 0.22800 0.52430 -0.23276 2 2S 0.01982 -0.02604 0.01130 0.02638 -0.01171 3 2PX -0.00013 -0.00004 -0.00008 0.00013 -0.00013 4 2PY 0.00004 -0.00011 -0.00026 -0.00014 -0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00256 0.00532 -0.00232 -0.01058 0.00470 7 3PX 0.00033 0.00056 0.00023 -0.00211 0.00141 8 3PY -0.00010 0.00045 0.00137 0.00127 0.00098 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00394 0.00499 -0.00219 -0.00468 0.00201 11 4YY -0.00403 0.00508 -0.00218 -0.00457 0.00210 12 4ZZ -0.00408 0.00510 -0.00221 -0.00497 0.00221 13 4XY -0.00004 0.00002 -0.00005 -0.00002 -0.00011 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 0.40519 -0.06370 0.56909 -0.06076 0.57051 17 2S 0.01974 -0.00316 0.02820 -0.00306 0.02870 18 2PX -0.00003 -0.00029 -0.00003 0.00022 0.00007 19 2PY 0.00013 -0.00007 -0.00001 0.00007 -0.00017 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 0.00063 -0.00574 0.00125 -0.01149 22 3PX 0.00008 0.00146 0.00007 -0.00137 -0.00074 23 3PY -0.00034 0.00029 0.00046 -0.00061 0.00249 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00402 0.00060 -0.00550 0.00058 -0.00500 26 4YY -0.00392 0.00062 -0.00541 0.00049 -0.00508 27 4ZZ -0.00406 0.00062 -0.00553 0.00058 -0.00541 28 4XY -0.00003 0.00004 -0.00002 -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 0.40454 0.46079 0.34114 -0.46306 -0.33763 32 2S 0.01971 0.02283 0.01691 -0.02330 -0.01699 33 2PX 0.00010 -0.00012 0.00016 0.00002 0.00021 34 2PY 0.00009 0.00013 -0.00018 0.00020 -0.00006 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 -0.00464 -0.00346 0.00930 0.00680 37 3PX -0.00026 0.00086 -0.00063 -0.00093 -0.00194 38 3PY -0.00024 -0.00041 0.00106 -0.00206 -0.00017 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00396 -0.00439 -0.00330 0.00416 0.00289 41 4YY -0.00397 -0.00444 -0.00324 0.00402 0.00307 42 4ZZ -0.00406 -0.00448 -0.00331 0.00439 0.00320 43 4XY 0.00007 0.00005 0.00004 0.00003 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40432 0.52630 -0.22893 0.52285 -0.23309 47 2S 0.01970 0.02608 -0.01135 0.02631 -0.01173 48 2PX 0.00013 -0.00004 -0.00008 -0.00013 0.00013 49 2PY -0.00004 -0.00011 -0.00026 0.00014 0.00018 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 -0.00531 0.00233 -0.01050 0.00469 52 3PX -0.00033 0.00056 0.00023 0.00208 -0.00140 53 3PY 0.00010 0.00045 0.00137 -0.00126 -0.00099 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00391 -0.00500 0.00220 -0.00467 0.00201 56 4YY -0.00401 -0.00509 0.00219 -0.00456 0.00210 57 4ZZ -0.00405 -0.00511 0.00222 -0.00496 0.00221 58 4XY -0.00004 -0.00002 0.00005 -0.00002 -0.00011 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 0.40404 0.06673 -0.56885 -0.05912 0.57055 62 2S 0.01969 0.00331 -0.02819 -0.00297 0.02870 63 2PX 0.00003 -0.00029 -0.00003 -0.00022 -0.00006 64 2PY -0.00013 -0.00007 -0.00001 -0.00007 0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00252 -0.00067 0.00572 0.00117 -0.01147 67 3PX -0.00008 0.00146 0.00007 0.00138 0.00073 68 3PY 0.00034 0.00029 0.00045 0.00058 -0.00248 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00401 -0.00063 0.00550 0.00057 -0.00500 71 4YY -0.00391 -0.00065 0.00541 0.00047 -0.00508 72 4ZZ -0.00405 -0.00065 0.00553 0.00056 -0.00541 73 4XY -0.00003 -0.00004 0.00002 -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 0.40604 -0.45974 -0.34213 -0.46493 -0.33545 77 2S 0.01979 -0.02278 -0.01696 -0.02339 -0.01688 78 2PX -0.00010 -0.00012 0.00016 -0.00002 -0.00021 79 2PY -0.00009 0.00013 -0.00018 -0.00020 0.00006 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00256 0.00464 0.00347 0.00938 0.00676 82 3PX 0.00025 0.00087 -0.00063 0.00095 0.00193 83 3PY 0.00024 -0.00041 0.00106 0.00208 0.00016 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00397 0.00438 0.00331 0.00418 0.00287 86 4YY -0.00398 0.00443 0.00325 0.00403 0.00305 87 4ZZ -0.00407 0.00447 0.00332 0.00441 0.00318 88 4XY 0.00007 -0.00005 -0.00004 0.00003 0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00020 0.00027 -0.00012 -0.00028 0.00012 92 2S 0.00089 -0.00077 0.00033 0.00045 -0.00020 93 3PX -0.00003 0.00010 -0.00004 -0.00018 0.00007 94 3PY 0.00001 -0.00002 0.00002 0.00004 -0.00005 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00020 0.00003 -0.00029 0.00003 -0.00030 97 2S 0.00089 -0.00009 0.00084 -0.00005 0.00049 98 3PX -0.00001 0.00001 -0.00002 0.00003 -0.00004 99 3PY 0.00003 -0.00001 0.00010 -0.00001 0.00020 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00020 -0.00024 -0.00017 0.00024 0.00018 102 2S 0.00089 0.00068 0.00050 -0.00040 -0.00029 103 3PX 0.00002 0.00007 0.00004 -0.00013 -0.00007 104 3PY 0.00002 0.00005 0.00005 -0.00010 -0.00010 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00020 -0.00027 0.00012 -0.00028 0.00012 107 2S 0.00089 0.00078 -0.00034 0.00046 -0.00020 108 3PX 0.00003 0.00010 -0.00004 0.00018 -0.00007 109 3PY -0.00001 -0.00002 0.00002 -0.00004 0.00005 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00020 -0.00003 0.00029 0.00003 -0.00030 112 2S 0.00089 0.00010 -0.00084 -0.00005 0.00050 113 3PX 0.00001 0.00001 -0.00002 -0.00003 0.00004 114 3PY -0.00003 -0.00001 0.00010 0.00001 -0.00020 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00020 0.00023 0.00017 0.00025 0.00018 117 2S 0.00089 -0.00068 -0.00050 -0.00040 -0.00029 118 3PX -0.00002 0.00007 0.00004 0.00013 0.00007 119 3PY -0.00002 0.00005 0.00005 0.00010 0.00010 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59740 1 1 C 1S 0.40399 -0.09417 0.11488 0.06321 -0.09536 2 2S 0.02091 0.18013 -0.22644 -0.12458 0.19728 3 2PX 0.00020 0.05966 -0.03686 0.01797 -0.03735 4 2PY -0.00006 -0.01817 -0.04673 0.09999 0.09156 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02011 0.11181 -0.16786 -0.09234 0.15302 7 3PX -0.00808 0.00830 0.00091 0.00591 -0.03531 8 3PY 0.00246 -0.00252 -0.00846 0.01308 0.03112 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00337 0.00044 0.00065 0.00650 -0.00129 11 4YY -0.00331 0.00285 0.00085 -0.00567 -0.00815 12 4ZZ -0.00362 -0.01068 0.01134 0.00624 -0.00761 13 4XY 0.00002 0.00093 -0.00639 0.00706 0.00179 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 -0.40552 -0.09417 0.11216 -0.06793 0.01441 17 2S -0.02099 0.18014 -0.22106 0.13388 -0.02981 18 2PX -0.00005 0.01412 0.05326 0.09885 -0.19590 19 2PY 0.00021 -0.06074 0.03407 0.00981 -0.05515 20 2PZ 0.00000 0.00001 -0.00001 0.00001 -0.00001 21 3S 0.02013 0.11181 -0.16388 0.09924 -0.02312 22 3PX 0.00192 0.00196 0.00893 0.01309 -0.04878 23 3PY -0.00823 -0.00845 -0.00126 0.00508 -0.01797 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00332 0.00295 0.00031 0.00479 -0.00275 26 4YY 0.00339 0.00034 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0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00024 -0.00072 0.00356 0.00000 0.00000 117 2S 0.00007 -0.00089 0.00088 0.00000 0.00000 118 3PX -0.00007 -0.00003 0.00005 0.00000 0.00000 119 3PY 0.00001 -0.00003 0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 91 92 93 94 95 91 7 H 1S 0.22183 92 2S 0.12067 0.17048 93 3PX 0.00000 0.00000 0.00050 94 3PY 0.00000 0.00000 0.00000 0.00016 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 96 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00090 -0.00453 -0.00003 -0.00003 0.00000 98 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 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 0.00002 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 -0.00018 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 -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 8 H 1S 0.22183 97 2S 0.12068 0.17049 98 3PX 0.00000 0.00000 0.00015 99 3PY 0.00000 0.00000 0.00000 0.00052 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 101 9 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00090 -0.00453 -0.00005 0.00000 0.00000 103 3PX 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 0.17049 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 0.17049 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 0.17049 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 0.74692 4 2PY 0.76008 5 2PZ 0.56284 6 3S 0.50814 7 3PX 0.21029 8 3PY 0.16889 9 3PZ 0.42622 10 4XX 0.00040 11 4YY 0.00008 12 4ZZ -0.02442 13 4XY 0.01173 14 4XZ 0.00243 15 4YZ 0.00576 16 2 C 1S 1.99192 17 2S 0.71314 18 2PX 0.76061 19 2PY 0.74639 20 2PZ 0.56284 21 3S 0.50813 22 3PX 0.16720 23 3PY 0.21197 24 3PZ 0.42621 25 4XX 0.00023 26 4YY 0.00057 27 4ZZ -0.02442 28 4XY 0.01142 29 4XZ 0.00590 30 4YZ 0.00230 31 3 C 1S 1.99192 32 2S 0.71314 33 2PX 0.75300 34 2PY 0.75400 35 2PZ 0.56284 36 3S 0.50814 37 3PX 0.19124 38 3PY 0.18794 39 3PZ 0.42622 40 4XX -0.00066 41 4YY -0.00070 42 4ZZ -0.02442 43 4XY 0.01358 44 4XZ 0.00397 45 4YZ 0.00423 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.74696 49 2PY 0.76004 50 2PZ 0.56284 51 3S 0.50814 52 3PX 0.21026 53 3PY 0.16892 54 3PZ 0.42622 55 4XX 0.00041 56 4YY 0.00008 57 4ZZ -0.02442 58 4XY 0.01173 59 4XZ 0.00244 60 4YZ 0.00576 61 5 C 1S 1.99192 62 2S 0.71314 63 2PX 0.76058 64 2PY 0.74642 65 2PZ 0.56284 66 3S 0.50813 67 3PX 0.16722 68 3PY 0.21195 69 3PZ 0.42621 70 4XX 0.00023 71 4YY 0.00057 72 4ZZ -0.02442 73 4XY 0.01142 74 4XZ 0.00590 75 4YZ 0.00230 76 6 C 1S 1.99192 77 2S 0.71314 78 2PX 0.75294 79 2PY 0.75406 80 2PZ 0.56284 81 3S 0.50814 82 3PX 0.19129 83 3PY 0.18789 84 3PZ 0.42622 85 4XX -0.00067 86 4YY -0.00069 87 4ZZ -0.02442 88 4XY 0.01358 89 4XZ 0.00396 90 4YZ 0.00423 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00765 94 3PY 0.00248 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36398 98 3PX 0.00227 99 3PY 0.00786 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36397 103 3PX 0.00528 104 3PY 0.00485 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36397 108 3PX 0.00765 109 3PY 0.00248 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36398 113 3PX 0.00227 114 3PY 0.00786 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36397 118 3PX 0.00527 119 3PY 0.00486 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803178 0.549450 -0.035801 -0.040520 -0.035802 0.549604 2 C 0.549450 4.803161 0.549616 -0.035802 -0.040525 -0.035803 3 C -0.035801 0.549616 4.803178 0.549444 -0.035802 -0.040522 4 C -0.040520 -0.035802 0.549444 4.803173 0.549614 -0.035802 5 C -0.035802 -0.040525 -0.035802 0.549614 4.803157 0.549454 6 C 0.549604 -0.035803 -0.040522 -0.035802 0.549454 4.803180 7 H 0.368561 -0.042249 0.004828 0.000601 0.004829 -0.042251 8 H -0.042254 0.368559 -0.042252 0.004829 0.000601 0.004829 9 H 0.004828 -0.042250 0.368561 -0.042252 0.004829 0.000601 10 H 0.000601 0.004829 -0.042252 0.368562 -0.042249 0.004828 11 H 0.004829 0.000601 0.004829 -0.042254 0.368559 -0.042253 12 H -0.042251 0.004829 0.000601 0.004829 -0.042250 0.368561 7 8 9 10 11 12 1 C 0.368561 -0.042254 0.004828 0.000601 0.004829 -0.042251 2 C -0.042249 0.368559 -0.042250 0.004829 0.000601 0.004829 3 C 0.004828 -0.042252 0.368561 -0.042252 0.004829 0.000601 4 C 0.000601 0.004829 -0.042252 0.368562 -0.042254 0.004829 5 C 0.004829 0.000601 0.004829 -0.042249 0.368559 -0.042250 6 C -0.042251 0.004829 0.000601 0.004828 -0.042253 0.368561 7 H 0.634528 -0.006454 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006454 0.634544 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634533 -0.006455 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006455 0.634529 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634545 -0.006455 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006455 0.634532 Mulliken atomic charges: 1 1 C -0.084423 2 C -0.084414 3 C -0.084427 4 C -0.084420 5 C -0.084414 6 C -0.084427 7 H 0.084424 8 H 0.084417 9 H 0.084421 10 H 0.084424 11 H 0.084417 12 H 0.084422 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C 0.000003 3 C -0.000006 4 C 0.000004 5 C 0.000003 6 C -0.000005 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.0731 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= -31.4721 YY= -31.4731 ZZ= -38.5313 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3534 YY= 2.3524 ZZ= -4.7058 XY= 0.0001 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= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6755 YYYY= -270.6768 ZZZZ= -39.8988 XXXY= 0.0005 XXXZ= -0.0004 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2258 XXZZ= -60.4101 YYZZ= -60.4089 XXYZ= 0.0007 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 2.032654203114D+02 E-N=-9.439024240940D+02 KE= 2.299466455204D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187926 15.870317 2 O -10.187661 15.875473 3 O -10.187660 15.875472 4 O -10.187108 15.885358 5 O -10.187107 15.885358 6 O -10.186841 15.893477 7 O -0.846776 1.490474 8 O -0.740049 1.605421 9 O -0.740048 1.605409 10 O -0.597405 1.464526 11 O -0.597401 1.464492 12 O -0.517948 0.936806 13 O -0.458218 1.301994 14 O -0.438542 1.446481 15 O -0.416568 1.212111 16 O -0.416563 1.212122 17 O -0.359978 0.932324 18 O -0.339624 1.390291 19 O -0.339604 1.390295 20 O -0.246912 1.117567 21 O -0.246909 1.117556 22 V 0.002668 1.352464 23 V 0.002676 1.352463 24 V 0.091169 0.908910 25 V 0.145165 0.956711 26 V 0.145165 0.956707 27 V 0.161900 1.640307 28 V 0.181869 1.212425 29 V 0.181876 1.212421 30 V 0.190744 1.131408 31 V 0.300725 1.472913 32 V 0.300735 1.472933 33 V 0.318202 1.525545 34 V 0.318222 1.525511 35 V 0.467260 1.458982 36 V 0.527005 1.993607 37 V 0.548338 2.908081 38 V 0.550402 1.681354 39 V 0.561149 1.936006 40 V 0.591841 1.506227 41 V 0.601245 2.488805 42 V 0.601256 2.488803 43 V 0.601535 2.040075 44 V 0.601537 2.040080 45 V 0.624668 1.981554 46 V 0.624669 1.981546 47 V 0.667124 2.202976 48 V 0.667126 2.202996 49 V 0.742514 2.250300 50 V 0.819896 2.601624 51 V 0.819898 2.601589 52 V 0.826321 2.918581 53 V 0.844275 2.381450 54 V 0.844279 2.381473 55 V 0.924660 2.493150 56 V 0.936994 2.434562 57 V 0.937008 2.434639 58 V 0.958454 2.939242 59 V 1.078920 2.075265 60 V 1.078927 2.075274 61 V 1.129609 2.258497 62 V 1.129635 2.258496 63 V 1.201794 2.358458 64 V 1.261739 2.396463 65 V 1.300379 2.363396 66 V 1.406662 2.491290 67 V 1.406669 2.491297 68 V 1.428364 2.555566 69 V 1.428384 2.555586 70 V 1.431620 2.479005 71 V 1.431636 2.479002 72 V 1.750026 2.893981 73 V 1.757840 3.068525 74 V 1.814893 3.088130 75 V 1.882140 2.983728 76 V 1.923760 3.299620 77 V 1.923774 3.299630 78 V 1.969143 3.307618 79 V 1.969145 3.307617 80 V 1.978028 3.022648 81 V 1.978036 3.022662 82 V 2.023835 2.966076 83 V 2.074174 3.347337 84 V 2.074178 3.347389 85 V 2.296531 3.515726 86 V 2.296551 3.515687 87 V 2.356669 3.484745 88 V 2.356714 3.484753 89 V 2.366987 3.251798 90 V 2.411033 3.272240 91 V 2.414942 3.342705 92 V 2.414973 3.342806 93 V 2.443305 3.813941 94 V 2.443323 3.813924 95 V 2.494625 4.091541 96 V 2.494651 4.091603 97 V 2.525972 3.849207 98 V 2.593374 3.753146 99 V 2.600374 3.594356 100 V 2.600381 3.594363 101 V 2.657887 3.926158 102 V 2.771964 3.826401 103 V 2.811478 4.249484 104 V 2.811512 4.249481 105 V 3.049297 4.437291 106 V 3.049328 4.437438 107 V 3.192655 5.012976 108 V 3.235281 4.849010 109 V 3.248147 4.868902 110 V 3.248161 4.868848 111 V 3.394789 4.946377 112 V 3.509238 5.397569 113 V 3.509258 5.397617 114 V 3.952913 5.926573 115 V 4.130472 10.116778 116 V 4.161866 10.149945 117 V 4.161870 10.149967 118 V 4.439049 9.908767 119 V 4.439051 9.908743 120 V 4.830926 10.081129 Total kinetic energy from orbitals= 2.299466455204D+02 ******************************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 opt Storage needed: 43764 in NPA, 58119 in NBO (1703935184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04019 2 C 1 S Val( 2S) 0.96398 -0.16543 3 C 1 S Ryd( 3S) 0.00055 1.21891 4 C 1 S Ryd( 4S) 0.00003 4.03372 5 C 1 px Val( 2p) 1.18780 -0.04682 6 C 1 px Ryd( 3p) 0.00514 1.08965 7 C 1 py Val( 2p) 1.07590 -0.03091 8 C 1 py Ryd( 3p) 0.00442 0.73380 9 C 1 pz Val( 2p) 0.99845 -0.09664 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00066 2.49676 12 C 1 dxz Ryd( 3d) 0.00032 1.91066 13 C 1 dyz Ryd( 3d) 0.00049 1.94874 14 C 1 dx2y2 Ryd( 3d) 0.00071 2.54512 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 1.21892 19 C 2 S Ryd( 4S) 0.00003 4.03372 20 C 2 px Val( 2p) 1.07138 -0.03027 21 C 2 px Ryd( 3p) 0.00439 0.71943 22 C 2 py Val( 2p) 1.19233 -0.04747 23 C 2 py Ryd( 3p) 0.00517 1.10404 24 C 2 pz Val( 2p) 0.99846 -0.09664 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00064 2.48195 27 C 2 dxz Ryd( 3d) 0.00050 1.95030 28 C 2 dyz Ryd( 3d) 0.00031 1.90911 29 C 2 dx2y2 Ryd( 3d) 0.00073 2.55994 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) 0.96398 -0.16542 33 C 3 S Ryd( 3S) 0.00055 1.21892 34 C 3 S Ryd( 4S) 0.00003 4.03371 35 C 3 px Val( 2p) 1.13642 -0.03951 36 C 3 px Ryd( 3p) 0.00481 0.92619 37 C 3 py Val( 2p) 1.12727 -0.03822 38 C 3 py Ryd( 3p) 0.00475 0.89726 39 C 3 pz Val( 2p) 0.99845 -0.09664 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00076 2.58420 42 C 3 dxz Ryd( 3d) 0.00040 1.92823 43 C 3 dyz Ryd( 3d) 0.00041 1.93118 44 C 3 dx2y2 Ryd( 3d) 0.00061 2.45769 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) 0.96398 -0.16542 48 C 4 S Ryd( 3S) 0.00055 1.21893 49 C 4 S Ryd( 4S) 0.00003 4.03370 50 C 4 px Val( 2p) 1.18784 -0.04682 51 C 4 px Ryd( 3p) 0.00514 1.08972 52 C 4 py Val( 2p) 1.07585 -0.03091 53 C 4 py Ryd( 3p) 0.00442 0.73372 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 2.49665 57 C 4 dxz Ryd( 3d) 0.00032 1.91073 58 C 4 dyz Ryd( 3d) 0.00049 1.94868 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.54525 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 1.21893 64 C 5 S Ryd( 4S) 0.00003 4.03370 65 C 5 px Val( 2p) 1.07135 -0.03026 66 C 5 px Ryd( 3p) 0.00439 0.71938 67 C 5 py Val( 2p) 1.19236 -0.04747 68 C 5 py Ryd( 3p) 0.00517 1.10409 69 C 5 pz Val( 2p) 0.99846 -0.09664 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00064 2.48187 72 C 5 dxz Ryd( 3d) 0.00050 1.95025 73 C 5 dyz Ryd( 3d) 0.00031 1.90917 74 C 5 dx2y2 Ryd( 3d) 0.00073 2.56005 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 -0.16542 78 C 6 S Ryd( 3S) 0.00055 1.21892 79 C 6 S Ryd( 4S) 0.00003 4.03372 80 C 6 px Val( 2p) 1.13633 -0.03951 81 C 6 px Ryd( 3p) 0.00481 0.92607 82 C 6 py Val( 2p) 1.12736 -0.03823 83 C 6 py Ryd( 3p) 0.00475 0.89739 84 C 6 pz Val( 2p) 0.99846 -0.09664 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00076 2.58421 87 C 6 dxz Ryd( 3d) 0.00040 1.92812 88 C 6 dyz Ryd( 3d) 0.00041 1.93129 89 C 6 dx2y2 Ryd( 3d) 0.00061 2.45767 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 2.98825 94 H 7 py Ryd( 2p) 0.00009 2.58212 95 H 7 pz Ryd( 2p) 0.00012 2.23655 96 H 8 S Val( 1S) 0.76003 0.09828 97 H 8 S Ryd( 2S) 0.00083 0.57221 98 H 8 px Ryd( 2p) 0.00008 2.56570 99 H 8 py Ryd( 2p) 0.00040 3.00465 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 0.57219 103 H 9 px Ryd( 2p) 0.00025 2.80169 104 H 9 py Ryd( 2p) 0.00023 2.76870 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 2.98833 109 H 10 py Ryd( 2p) 0.00009 2.58206 110 H 10 pz Ryd( 2p) 0.00012 2.23655 111 H 11 S Val( 1S) 0.76003 0.09828 112 H 11 S Ryd( 2S) 0.00083 0.57220 113 H 11 px Ryd( 2p) 0.00008 2.56566 114 H 11 py Ryd( 2p) 0.00040 3.00472 115 H 11 pz Ryd( 2p) 0.00012 2.23655 116 H 12 S Val( 1S) 0.76002 0.09828 117 H 12 S Ryd( 2S) 0.00083 0.57219 118 H 12 px Ryd( 2p) 0.00025 2.80156 119 H 12 py Ryd( 2p) 0.00023 2.76881 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 4.22612 0.01331 6.23854 C 2 -0.23855 1.99910 4.22613 0.01331 6.23855 C 3 -0.23854 1.99910 4.22612 0.01331 6.23854 C 4 -0.23854 1.99910 4.22612 0.01331 6.23854 C 5 -0.23855 1.99910 4.22613 0.01331 6.23855 C 6 -0.23854 1.99910 4.22613 0.01331 6.23854 H 7 0.23854 0.00000 0.76002 0.00144 0.76146 H 8 0.23854 0.00000 0.76003 0.00144 0.76146 H 9 0.23854 0.00000 0.76002 0.00144 0.76146 H 10 0.23854 0.00000 0.76002 0.00144 0.76146 H 11 0.23854 0.00000 0.76003 0.00144 0.76146 H 12 0.23854 0.00000 0.76002 0.00144 0.76146 ======================================================================= * Total * 0.00000 11.99462 29.91691 0.08847 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91691 ( 99.7230% of 30) Natural Minimal Basis 41.91153 ( 99.7894% of 42) Natural Rydberg Basis 0.08847 ( 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 40.77476 1.22524 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 40.77476 1.22524 6 15 0 0 0 3 0.44 10(1) 1.50 40.77476 1.22524 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 40.77476 1.22524 6 15 0 0 0 3 0.44 13(1) 1.60 40.77476 1.22524 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 40.77476 ( 97.083% of 42) ----------------------------------------------------- Valence non-Lewis 1.16530 ( 2.775% of 42) Rydberg non-Lewis 0.05994 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22524 ( 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 0.5731 -0.0097 0.5639 0.0343 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0026 -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 -0.6011 -0.0336 -0.5339 0.0120 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0004 -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 0.1617 -0.0272 -0.7875 -0.0231 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0141 -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 -0.2019 -0.0346 0.7782 0.0087 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0155 -0.0109 3. (1.66532) 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 -0.0141 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 0.0058 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 0.8025 -0.0140 -0.2443 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 0.0066 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 0.7748 0.0249 -0.2143 0.0256 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0129 -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 -0.7629 -0.0064 0.2537 0.0351 -0.0001 0.0000 -0.0079 0.0000 0.0000 0.0146 -0.0109 6. (1.66533) 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 -0.0143 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 -0.0046 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 -0.1898 0.0033 0.8171 -0.0142 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0149 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0052 -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 0.2018 0.0346 -0.7782 -0.0087 0.0000 0.0000 -0.0059 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 -0.1618 0.0272 0.7876 0.0231 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0141 -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 0.6128 -0.0107 0.5728 -0.0100 0.0001 0.0000 0.0166 0.0000 0.0000 0.0011 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0166 -0.0156 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 -0.5730 0.0097 -0.5639 -0.0344 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0026 -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 0.6011 0.0336 0.5338 -0.0120 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0004 -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 -0.0043 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 0.0055 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 0.8025 -0.0140 -0.2441 0.0042 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 0.0066 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 -0.7749 -0.0249 0.2143 -0.0256 0.0001 0.0000 -0.0105 0.0000 0.0000 0.0129 -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 0.7629 0.0064 -0.2537 -0.0351 -0.0001 0.0000 -0.0079 0.0000 0.0000 0.0146 -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 -0.1897 0.0033 0.8171 -0.0142 0.0000 0.0000 0.0073 0.0000 0.0000 0.0149 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 0.6127 -0.0107 0.5729 -0.0100 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0011 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0166 -0.0156 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 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 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 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 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%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0288 -0.9198 0.0088 0.2801 0.0000 0.0000 0.1468 0.0000 0.0000 -0.2188 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 -0.0115 0.2888 -0.0377 0.9482 0.0000 -0.0002 -0.1049 0.0000 0.0000 -0.0702 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.60%)d61.49( 98.40%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1262 0.0000 -0.2459 -0.9610 0.0001 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0081 0.9339 0.0000 0.3560 0.0315 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 0.0191 0.0162 -0.0058 -0.0051 0.0000 0.0000 -0.0992 0.0001 0.0003 0.1488 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( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 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( 11.21%)d 7.92( 88.79%) 31. (0.00001) RY*(10) C 1 s( 41.17%)p 0.00( 0.03%)d 1.43( 58.80%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0068 -0.2177 0.0294 0.9365 0.0000 0.0001 0.1161 0.0000 0.0000 0.2365 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 0.0384 -0.9655 0.0089 -0.2244 0.0000 -0.0001 -0.1133 0.0000 0.0000 0.0555 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.60%)d61.35( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1264 0.0001 0.9753 0.1808 -0.0001 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0081 -0.9339 0.0000 0.0555 0.3532 0.0000 -0.0001 36. (0.00023) RY*( 5) C 2 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 0.0045 0.0040 -0.0195 -0.0165 0.0000 0.0001 -0.0784 -0.0001 -0.0001 -0.1607 0.0360 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 39. (0.00001) RY*( 8) C 2 s( 6.72%)p 1.06( 7.12%)d12.81( 86.16%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 41. (0.00001) RY*(10) C 2 s( 41.17%)p 0.00( 0.03%)d 1.43( 58.80%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0220 0.7025 0.0206 0.6565 0.0000 0.0000 -0.2629 0.0000 0.0000 -0.0177 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 0.6768 0.0288 -0.7242 0.0000 0.0001 -0.0083 0.0000 0.0000 0.1259 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.61%)d61.07( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1266 0.0000 0.7093 -0.6934 -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 -0.1505 -0.3244 0.0000 -0.0001 46. (0.00023) RY*( 5) C 3 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 -0.0146 -0.0126 -0.0136 -0.0115 0.0000 -0.0001 0.1784 0.0000 0.0001 0.0115 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( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 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( 11.21%)d 7.92( 88.79%) 51. (0.00001) RY*(10) C 3 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.86%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.33( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0288 0.9199 -0.0088 -0.2797 0.0000 0.0000 0.1468 0.0000 0.0000 -0.2188 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 0.0003 0.0000 -0.0115 0.2884 -0.0377 0.9483 0.0000 0.0002 0.1047 0.0000 0.0000 0.0704 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.61%)d61.00( 98.39%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1267 -0.0001 0.3312 0.9350 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0081 0.9338 0.0000 -0.2780 0.2250 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 0.1068 -0.0191 -0.0163 0.0058 0.0047 0.0000 0.0001 -0.1000 -0.0001 -0.0002 0.1482 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( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 59. (0.00001) RY*( 8) C 4 s( 15.14%)p 0.43( 6.50%)d 5.18( 78.36%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 61. (0.00001) RY*(10) C 4 s( 32.76%)p 0.02( 0.65%)d 2.03( 66.59%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.30( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0068 0.2173 -0.0294 -0.9366 0.0000 0.0000 0.1161 0.0000 0.0000 0.2365 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 -0.9656 0.0089 -0.2240 0.0000 0.0001 0.1132 0.0000 0.0000 -0.0557 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.61%)d61.26( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1264 0.0001 -0.9552 -0.2676 -0.0001 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2055 0.2926 0.0000 0.0001 66. (0.00023) RY*( 5) C 5 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 -0.0045 -0.0037 0.0195 0.0166 0.0000 0.0001 -0.0793 0.0001 0.0001 -0.1602 0.0360 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 69. (0.00001) RY*( 8) C 5 s( 6.72%)p 1.06( 7.12%)d12.81( 86.16%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 71. (0.00001) RY*(10) C 5 s( 41.17%)p 0.00( 0.03%)d 1.43( 58.80%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0220 -0.7022 -0.0206 -0.6568 0.0000 0.0000 -0.2629 0.0000 0.0000 -0.0177 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 0.6771 0.0288 -0.7239 0.0000 -0.0001 0.0086 0.0000 0.0000 -0.1259 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.50( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1262 0.0000 -0.6442 0.7543 -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 0.3335 0.1287 0.0000 -0.0001 76. (0.00023) RY*( 5) C 6 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 0.0146 0.0123 0.0137 0.0117 0.0000 0.0000 0.1783 0.0001 -0.0001 0.0124 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( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 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( 11.21%)d 7.92( 88.79%) 81. (0.00001) RY*(10) C 6 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.86%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0076 -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 -0.0057 -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 0.5731 -0.0097 0.5639 0.0343 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0026 -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 -0.6011 -0.0336 -0.5339 0.0120 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0004 -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 0.1617 -0.0272 -0.7875 -0.0231 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0141 -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 -0.2019 -0.0346 0.7782 0.0087 0.0000 0.0000 -0.0059 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 -0.0141 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 0.0058 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 -0.8025 0.0140 0.2443 -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 -0.0066 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 -0.7748 -0.0249 0.2143 -0.0256 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0129 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 0.7629 0.0064 -0.2537 -0.0351 0.0001 0.0000 0.0079 0.0000 0.0000 -0.0146 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 0.0143 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 0.0046 0.0000 0.0000 112. (0.01225) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.1898 -0.0033 -0.8171 0.0142 0.0000 0.0000 0.0073 0.0000 0.0000 0.0149 0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0052 0.0222 0.0000 113. (0.01576) 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 -0.2018 -0.0346 0.7782 0.0087 0.0000 0.0000 0.0059 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 0.1618 -0.0272 -0.7876 -0.0231 0.0000 0.0000 0.0086 0.0000 0.0000 0.0141 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 -0.6128 0.0107 -0.5728 0.0100 -0.0001 0.0000 -0.0166 0.0000 0.0000 -0.0011 0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0166 0.0156 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 -0.5730 0.0097 -0.5639 -0.0344 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0026 -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 0.6011 0.0336 0.5338 -0.0120 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0004 -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 -0.0043 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 0.0055 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 -0.8025 0.0140 0.2441 -0.0042 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 -0.0066 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 0.7749 0.0249 -0.2143 0.0256 -0.0001 0.0000 0.0105 0.0000 0.0000 -0.0129 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 -0.7629 -0.0064 0.2537 0.0351 0.0001 0.0000 0.0079 0.0000 0.0000 -0.0146 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 0.1897 -0.0033 -0.8171 0.0142 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0149 -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 -0.6127 0.0107 -0.5729 0.0100 0.0000 0.0000 0.0166 0.0000 0.0000 0.0011 -0.0105 ( 62.04%) -0.7876* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0166 0.0156 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 43.1 90.0 46.7 3.7 90.0 219.4 3.6 2. BD ( 1) C 1 - C 6 90.0 283.1 90.0 279.4 3.7 90.0 106.7 3.7 3. BD ( 2) C 1 - C 6 90.0 283.1 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 343.1 90.0 346.7 3.7 90.0 159.4 3.7 6. BD ( 2) C 2 - C 3 90.0 343.1 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 283.1 90.0 286.7 3.6 90.0 99.4 3.6 10. BD ( 1) C 4 - C 5 90.0 223.1 90.0 226.7 3.7 90.0 39.4 3.7 11. BD ( 2) C 4 - C 5 90.0 223.1 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 163.1 90.0 166.7 3.6 90.0 339.4 3.6 108. BD*( 2) C 1 - C 6 90.0 283.1 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 343.1 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 223.1 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 - 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 1.70 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98096 -0.68185 110(g),107(g),114(v),120(v) 43(v),73(v),109(g),112(g) 72(v),42(v) 2. BD ( 1) C 1 - C 6 1.98097 -0.68199 118(g),106(g),112(v),119(v) 33(v),63(v),109(g),120(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66532 -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) 23(v),53(v),114(g),112(g) 52(v),22(v) 6. BD ( 2) C 2 - C 3 1.66533 -0.23794 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) 32(v),62(v) 9. BD ( 1) C 3 - H 9 1.98305 -0.51235 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),114(v),120(v) 73(v),43(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 -0.68185 115(g),107(g),117(v),109(v) 23(v),53(v),119(g),120(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51234 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 -10.04057 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 1.27865 23. RY*( 2) C 1 0.00273 0.71507 24. RY*( 3) C 1 0.00061 1.93060 25. RY*( 4) C 1 0.00040 0.76540 26. RY*( 5) C 1 0.00023 1.11040 27. RY*( 6) C 1 0.00010 2.42554 28. RY*( 7) C 1 0.00005 3.50283 29. RY*( 8) C 1 0.00001 2.43638 30. RY*( 9) C 1 0.00000 1.79044 31. RY*( 10) C 1 0.00001 2.98791 32. RY*( 1) C 2 0.00482 1.27867 33. RY*( 2) C 2 0.00273 0.71509 34. RY*( 3) C 2 0.00061 1.93057 35. RY*( 4) C 2 0.00040 0.76546 36. RY*( 5) C 2 0.00023 1.11044 37. RY*( 6) C 2 0.00010 2.42553 38. RY*( 7) C 2 0.00005 3.50292 39. RY*( 8) C 2 0.00001 2.43630 40. RY*( 9) C 2 0.00000 1.79042 41. RY*( 10) C 2 0.00001 2.98787 42. RY*( 1) C 3 0.00482 1.27865 43. RY*( 2) C 3 0.00273 0.71508 44. RY*( 3) C 3 0.00061 1.93046 45. RY*( 4) C 3 0.00040 0.76555 46. RY*( 5) C 3 0.00023 1.11038 47. RY*( 6) C 3 0.00010 2.42554 48. RY*( 7) C 3 0.00005 3.50285 49. RY*( 8) C 3 0.00001 2.43743 50. RY*( 9) C 3 0.00000 1.79043 51. RY*( 10) C 3 0.00001 2.98687 52. RY*( 1) C 4 0.00482 1.27865 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 0.76557 56. RY*( 5) C 4 0.00023 1.11041 57. RY*( 6) C 4 0.00010 2.42555 58. RY*( 7) C 4 0.00005 3.50281 59. RY*( 8) C 4 0.00001 2.57148 60. RY*( 9) C 4 0.00000 1.79045 61. RY*( 10) C 4 0.00001 2.85282 62. RY*( 1) C 5 0.00482 1.27867 63. RY*( 2) C 5 0.00273 0.71509 64. RY*( 3) C 5 0.00061 1.93054 65. RY*( 4) C 5 0.00040 0.76549 66. RY*( 5) C 5 0.00023 1.11045 67. RY*( 6) C 5 0.00010 2.42553 68. RY*( 7) C 5 0.00005 3.50293 69. RY*( 8) C 5 0.00001 2.43631 70. RY*( 9) C 5 0.00000 1.79042 71. RY*( 10) C 5 0.00001 2.98785 72. RY*( 1) C 6 0.00482 1.27865 73. RY*( 2) C 6 0.00273 0.71508 74. RY*( 3) C 6 0.00061 1.93061 75. RY*( 4) C 6 0.00040 0.76541 76. RY*( 5) C 6 0.00023 1.11039 77. RY*( 6) C 6 0.00010 2.42554 78. RY*( 7) C 6 0.00005 3.50283 79. RY*( 8) C 6 0.00001 2.43742 80. RY*( 9) C 6 0.00000 1.79043 81. RY*( 10) C 6 0.00001 2.98688 82. RY*( 1) H 7 0.00083 0.57368 83. RY*( 2) H 7 0.00012 2.23655 84. RY*( 3) H 7 0.00006 2.54064 85. RY*( 4) H 7 0.00001 3.02223 86. RY*( 1) H 8 0.00083 0.57370 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 0.57368 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 0.57370 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 0.57368 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 3.02222 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 0.01225 0.48656 113. BD*( 1) C 3 - C 4 0.01576 0.58802 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 40.77476 ( 97.0828%) Valence non-Lewis 1.16530 ( 2.7745%) Rydberg non-Lewis 0.05994 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-15-37-2\SP\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\21-Jan-2013 \0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=grid=ultr afine\\benzene opt\\0,1\C,0,-1.33576063,-0.40639289,0.00000442\C,0,-0. 31581872,-1.35998908,0.00006735\C,0,1.01981117,-0.95359855,-0.00005522 \C,0,1.33572595,0.40650526,0.00000759\C,0,0.31593213,1.35995999,0.0000 6103\C,0,-1.01989013,0.95351719,-0.00005663\H,0,-2.37476224,-0.7226331 4,-0.00006514\H,0,-0.56167345,-2.41786878,0.0000779\H,0,1.8132188,-1.6 9523516,-0.00014838\H,0,2.37480137,0.72248135,0.0000088\H,0,0.56153823 ,2.41789107,0.00001455\H,0,-1.81312134,1.69535311,-0.00005894\\Version =EM64L-G09RevC.01\State=1-A\HF=-232.2582041\RMSD=8.705e-09\Dipole=0.00 0004,-0.0000007,-0.000041\Quadrupole=1.7496739,1.7489861,-3.49866,-0.0 000727,-0.0000141,0.0000329\PG=C01 [X(C6H6)]\\@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 1 minutes 30.1 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 15:21:09 2013.