Entering Link 1 = C:\G09W\l1.exe PID= 3700. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Inorganic\Benzene\Benzene_MOs_2.chk --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; -------------- Benzene_MOs_v2 -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.0616 -0.90688 0. C 0.25472 -1.37267 0.00007 C 1.31622 -0.4659 -0.00005 C 1.06152 0.90697 0.00001 C -0.25461 1.37269 0.00006 C -1.31626 0.4658 -0.00006 H -1.88721 -1.61248 -0.00007 H 0.45267 -2.44056 0.00008 H 2.34006 -0.82819 -0.00015 H 1.88731 1.61235 0.00001 H -0.4528 2.44053 0.00001 H -2.34002 0.82833 -0.00006 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061595 -0.906879 0.000005 2 6 0 0.254724 -1.372673 0.000067 3 6 0 1.316222 -0.465902 -0.000055 4 6 0 1.061518 0.906968 0.000008 5 6 0 -0.254608 1.372692 0.000061 6 6 0 -1.316262 0.465796 -0.000056 7 1 0 -1.887214 -1.612478 -0.000065 8 1 0 0.452667 -2.440561 0.000077 9 1 0 2.340064 -0.828187 -0.000148 10 1 0 1.887310 1.612355 0.000009 11 1 0 -0.452800 2.440527 0.000014 12 1 0 -2.340022 0.828335 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792428 2.418198 1.396298 0.000000 5 C 2.418196 2.792212 2.418251 1.396097 0.000000 6 C 1.396099 2.418257 2.792496 2.418361 1.396269 7 H 1.086056 2.155320 3.402446 3.878483 3.402447 8 H 2.155266 1.086078 2.155227 3.402447 3.878290 9 H 3.402569 2.155252 1.086049 2.155329 3.402380 10 H 3.878477 3.402313 2.155295 1.086049 2.155285 11 H 3.402317 3.878284 3.402465 2.155218 1.086072 12 H 2.155306 3.402520 3.878552 3.402449 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155275 0.000000 8 H 3.402355 2.482089 0.000000 9 H 3.878545 4.299417 2.482340 0.000000 10 H 3.402568 4.964532 4.299340 2.482183 0.000000 11 H 2.155256 4.299348 4.964362 4.299370 2.482335 12 H 1.086057 2.482459 4.299394 4.964602 4.299421 11 12 11 H 0.000000 12 H 2.482090 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 1.061588 -0.906888 -0.000005 2 6 0 -0.254735 -1.372671 -0.000067 3 6 0 -1.316226 -0.465892 0.000055 4 6 0 -1.061511 0.906977 -0.000008 5 6 0 0.254619 1.372690 -0.000061 6 6 0 1.316266 0.465786 0.000056 7 1 0 1.887201 -1.612494 0.000065 8 1 0 -0.452687 -2.440557 -0.000077 9 1 0 -2.340071 -0.828168 0.000148 10 1 0 -1.887297 1.612370 -0.000009 11 1 0 0.452820 2.440523 -0.000014 12 1 0 2.340029 0.828316 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912203 5.6904556 2.8454190 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 203.2663070786 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27462046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258205511 A.U. after 11 cycles Convg = 0.3844D-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 -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 Alpha occ. eigenvalues -- -10.18684 -0.84677 -0.74006 -0.74004 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51794 -0.45822 -0.43854 -0.41658 Alpha occ. eigenvalues -- -0.41655 -0.35998 -0.33963 -0.33960 -0.24692 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09118 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31823 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54835 0.55047 0.56116 0.59185 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62466 0.62468 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81989 0.81991 Alpha virt. eigenvalues -- 0.82633 0.84426 0.84429 0.92469 0.93699 Alpha virt. eigenvalues -- 0.93702 0.95846 1.07892 1.07893 1.12959 Alpha virt. eigenvalues -- 1.12965 1.20180 1.26174 1.30038 1.40664 Alpha virt. eigenvalues -- 1.40669 1.42836 1.42840 1.43161 1.43166 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81492 1.88215 1.92375 Alpha virt. eigenvalues -- 1.92380 1.96914 1.96916 1.97802 1.97805 Alpha virt. eigenvalues -- 2.02384 2.07416 2.07420 2.29652 2.29658 Alpha virt. eigenvalues -- 2.35669 2.35672 2.36699 2.41104 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44330 2.44333 2.49463 2.49466 Alpha virt. eigenvalues -- 2.52598 2.59338 2.60037 2.60040 2.65790 Alpha virt. eigenvalues -- 2.77198 2.81149 2.81152 3.04930 3.04935 Alpha virt. eigenvalues -- 3.19267 3.23529 3.24816 3.24817 3.39481 Alpha virt. eigenvalues -- 3.50923 3.50929 3.95294 4.13050 4.16186 Alpha virt. eigenvalues -- 4.16188 4.43905 4.43907 4.83094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 1 1 C 1S 0.40760 -0.52872 0.22177 0.53228 -0.21231 2 2S 0.01986 -0.02620 0.01099 0.02678 -0.01068 3 2PX 0.00010 0.00008 0.00018 -0.00007 0.00019 4 2PY -0.00009 0.00009 0.00021 0.00018 0.00012 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00258 0.00537 -0.00228 -0.01075 0.00430 7 3PX -0.00026 -0.00069 -0.00075 0.00149 -0.00163 8 3PY 0.00023 -0.00017 -0.00118 -0.00200 -0.00041 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00398 0.00504 -0.00216 -0.00475 0.00177 11 4YY -0.00400 0.00509 -0.00209 -0.00465 0.00198 12 4ZZ -0.00408 0.00514 -0.00215 -0.00504 0.00201 13 4XY -0.00007 0.00005 -0.00003 0.00003 -0.00004 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 0.40410 -0.07081 0.56742 -0.08239 0.56863 17 2S 0.01969 -0.00351 0.02812 -0.00415 0.02861 18 2PX -0.00003 0.00029 0.00004 -0.00023 0.00000 19 2PY -0.00014 -0.00005 -0.00001 0.00002 0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00252 0.00069 -0.00569 0.00168 -0.01145 22 3PX 0.00007 -0.00146 -0.00026 0.00151 -0.00026 23 3PY 0.00035 0.00031 -0.00037 0.00011 -0.00257 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00401 0.00070 -0.00549 0.00068 -0.00499 26 4YY -0.00391 0.00066 -0.00539 0.00077 -0.00505 27 4ZZ -0.00405 0.00069 -0.00551 0.00078 -0.00539 28 4XY 0.00002 0.00004 0.00003 -0.00012 -0.00003 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 0.40481 0.45595 0.34791 -0.45044 -0.35395 32 2S 0.01973 0.02259 0.01724 -0.02266 -0.01781 33 2PX -0.00013 0.00006 -0.00008 -0.00009 -0.00017 34 2PY -0.00005 -0.00017 0.00023 -0.00018 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 -0.00458 -0.00356 0.00904 0.00714 37 3PX 0.00033 -0.00062 0.00013 0.00160 0.00191 38 3PY 0.00012 0.00074 -0.00122 0.00154 -0.00056 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00392 -0.00433 -0.00333 0.00405 0.00309 41 4YY -0.00401 -0.00442 -0.00334 0.00391 0.00316 42 4ZZ -0.00406 -0.00443 -0.00338 0.00427 0.00335 43 4XY 0.00004 0.00001 0.00005 -0.00004 0.00010 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 0.40509 0.52965 -0.22274 0.53084 -0.21262 47 2S 0.01974 0.02625 -0.01104 0.02671 -0.01070 48 2PX -0.00010 0.00008 0.00018 0.00007 -0.00019 49 2PY 0.00009 0.00009 0.00021 -0.00018 -0.00012 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00256 -0.00536 0.00229 -0.01067 0.00428 52 3PX 0.00026 -0.00069 -0.00075 -0.00146 0.00163 53 3PY -0.00023 -0.00017 -0.00118 0.00197 0.00042 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00396 -0.00505 0.00217 -0.00474 0.00177 56 4YY -0.00398 -0.00510 0.00210 -0.00464 0.00198 57 4ZZ -0.00406 -0.00515 0.00216 -0.00503 0.00202 58 4XY -0.00006 -0.00005 0.00003 0.00003 -0.00004 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 0.40286 0.07393 -0.56717 -0.08067 0.56868 62 2S 0.01963 0.00366 -0.02810 -0.00406 0.02861 63 2PX 0.00002 0.00029 0.00004 0.00023 0.00000 64 2PY 0.00014 -0.00005 -0.00001 -0.00002 -0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00250 -0.00073 0.00568 0.00159 -0.01142 67 3PX -0.00006 -0.00146 -0.00026 -0.00150 0.00026 68 3PY -0.00035 0.00032 -0.00037 -0.00008 0.00256 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00400 -0.00073 0.00548 0.00067 -0.00499 71 4YY -0.00389 -0.00069 0.00539 0.00076 -0.00505 72 4ZZ -0.00404 -0.00072 0.00551 0.00077 -0.00539 73 4XY 0.00002 -0.00004 -0.00003 -0.00012 -0.00003 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 0.40634 -0.45478 -0.34898 -0.45248 -0.35176 77 2S 0.01980 -0.02254 -0.01730 -0.02277 -0.01770 78 2PX 0.00013 0.00006 -0.00008 0.00009 0.00017 79 2PY 0.00005 -0.00017 0.00023 0.00018 -0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00256 0.00458 0.00357 0.00913 0.00710 82 3PX -0.00032 -0.00063 0.00012 -0.00164 -0.00189 83 3PY -0.00012 0.00075 -0.00122 -0.00155 0.00056 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00394 0.00431 0.00334 0.00406 0.00307 86 4YY -0.00402 0.00441 0.00335 0.00392 0.00314 87 4ZZ -0.00407 0.00442 0.00339 0.00429 0.00333 88 4XY 0.00004 -0.00001 -0.00005 -0.00004 0.00010 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 -0.00021 0.00027 -0.00011 -0.00028 0.00011 92 2S 0.00089 -0.00078 0.00032 0.00046 -0.00018 93 3PX 0.00003 -0.00008 0.00002 0.00015 -0.00004 94 3PY -0.00002 0.00006 -0.00004 -0.00011 0.00007 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00020 0.00004 -0.00029 0.00004 -0.00030 97 2S 0.00089 -0.00011 0.00084 -0.00007 0.00049 98 3PX -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 99 3PY -0.00003 0.00002 -0.00010 0.00003 -0.00020 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00020 -0.00023 -0.00018 0.00024 0.00019 102 2S 0.00089 0.00067 0.00051 -0.00039 -0.00030 103 3PX -0.00003 -0.00008 -0.00006 0.00016 0.00011 104 3PY -0.00001 -0.00002 -0.00003 0.00003 0.00006 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00020 -0.00027 0.00011 -0.00028 0.00011 107 2S 0.00089 0.00078 -0.00032 0.00046 -0.00018 108 3PX -0.00003 -0.00008 0.00002 -0.00015 0.00004 109 3PY 0.00002 0.00006 -0.00004 0.00011 -0.00007 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00020 -0.00004 0.00029 0.00004 -0.00030 112 2S 0.00089 0.00011 -0.00084 -0.00007 0.00050 113 3PX 0.00001 -0.00001 -0.00002 0.00002 0.00004 114 3PY 0.00003 0.00002 -0.00010 -0.00003 0.00020 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00020 0.00023 0.00018 0.00024 0.00019 117 2S 0.00089 -0.00067 -0.00051 -0.00039 -0.00030 118 3PX 0.00003 -0.00008 -0.00006 -0.00016 -0.00011 119 3PY 0.00001 -0.00002 -0.00003 -0.00004 -0.00006 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 -0.84677 -0.74006 -0.74004 -0.59741 1 1 C 1S 0.40306 -0.09417 -0.07854 0.10500 0.09461 2 2S 0.02087 0.18014 0.15479 -0.20696 -0.19574 3 2PX -0.00016 -0.04740 0.04864 0.05980 0.00512 4 2PY 0.00014 0.04053 0.07974 0.03953 0.10128 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02010 0.11180 0.11475 -0.15342 -0.15182 7 3PX 0.00642 -0.00658 0.01019 0.00400 -0.01907 8 3PY -0.00549 0.00562 0.00840 0.00938 0.04313 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00334 0.00142 -0.00848 -0.00460 0.00107 11 4YY -0.00333 0.00188 0.00745 0.00597 0.00830 12 4ZZ -0.00361 -0.01068 -0.00775 0.01037 0.00755 13 4XY 0.00004 0.00165 0.00094 -0.00417 0.00165 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 -0.40659 -0.09417 0.05171 0.12050 -0.01247 17 2S -0.02104 0.18014 -0.10191 -0.23750 0.02580 18 2PX -0.00004 0.01135 0.10227 -0.04872 -0.20187 19 2PY -0.00021 0.06132 -0.02889 -0.01405 0.02917 20 2PZ 0.00000 0.00001 -0.00001 -0.00001 0.00001 21 3S 0.02014 0.11183 -0.07555 -0.17607 0.02001 22 3PX 0.00154 0.00158 0.01495 -0.00566 -0.05187 23 3PY 0.00831 0.00852 -0.00124 0.00460 0.00392 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00333 0.00300 0.00227 -0.00351 -0.00391 26 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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 -0.00131 -0.00072 0.00142 0.00000 0.00000 117 2S -0.00277 -0.00089 0.00035 0.00000 0.00000 118 3PX -0.00006 -0.00005 0.00003 0.00000 0.00000 119 3PY 0.00000 -0.00001 -0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00005 -0.00001 91 92 93 94 95 91 7 H 1S 0.22184 92 2S 0.12068 0.17049 93 3PX 0.00000 0.00000 0.00036 94 3PY 0.00000 0.00000 0.00000 0.00030 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 -0.00005 -0.00001 0.00000 98 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 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 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-0.00002 0.00000 103 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00002 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 0.17047 103 3PX 0.00000 0.00000 0.00049 104 3PY 0.00000 0.00000 0.00000 0.00017 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 0.12068 0.17049 108 3PX 0.00000 0.00000 0.00036 109 3PY 0.00000 0.00000 0.00000 0.00030 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 -0.00005 -0.00001 0.00000 113 3PX 0.00000 -0.00005 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 111 112 113 114 115 111 11 H 1S 0.22184 112 2S 0.12068 0.17050 113 3PX 0.00000 0.00000 0.00014 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 -0.00003 -0.00002 0.00000 118 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00002 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 0.22184 117 2S 0.12067 0.17047 118 3PX 0.00000 0.00000 0.00049 119 3PY 0.00000 0.00000 0.00000 0.00017 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 0.75224 4 2PY 0.75477 5 2PZ 0.56284 6 3S 0.50813 7 3PX 0.19347 8 3PY 0.18566 9 3PZ 0.42622 10 4XX -0.00062 11 4YY -0.00068 12 4ZZ -0.02442 13 4XY 0.01352 14 4XZ 0.00379 15 4YZ 0.00441 16 2 C 1S 1.99192 17 2S 0.71313 18 2PX 0.76087 19 2PY 0.74614 20 2PZ 0.56285 21 3S 0.50815 22 3PX 0.16632 23 3PY 0.21285 24 3PZ 0.42621 25 4XX 0.00031 26 4YY 0.00067 27 4ZZ -0.02442 28 4XY 0.01124 29 4XZ 0.00597 30 4YZ 0.00223 31 3 C 1S 1.99192 32 2S 0.71313 33 2PX 0.74739 34 2PY 0.75963 35 2PZ 0.56284 36 3S 0.50814 37 3PX 0.20894 38 3PY 0.17025 39 3PZ 0.42621 40 4XX 0.00028 41 4YY -0.00002 42 4ZZ -0.02442 43 4XY 0.01196 44 4XZ 0.00254 45 4YZ 0.00566 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.75230 49 2PY 0.75470 50 2PZ 0.56284 51 3S 0.50812 52 3PX 0.19342 53 3PY 0.18571 54 3PZ 0.42622 55 4XX -0.00062 56 4YY -0.00069 57 4ZZ -0.02442 58 4XY 0.01352 59 4XZ 0.00379 60 4YZ 0.00441 61 5 C 1S 1.99192 62 2S 0.71313 63 2PX 0.76090 64 2PY 0.74611 65 2PZ 0.56285 66 3S 0.50815 67 3PX 0.16630 68 3PY 0.21287 69 3PZ 0.42621 70 4XX 0.00031 71 4YY 0.00067 72 4ZZ -0.02442 73 4XY 0.01124 74 4XZ 0.00597 75 4YZ 0.00223 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.74735 79 2PY 0.75967 80 2PZ 0.56284 81 3S 0.50814 82 3PX 0.20897 83 3PY 0.17021 84 3PZ 0.42621 85 4XX 0.00028 86 4YY -0.00002 87 4ZZ -0.02442 88 4XY 0.01196 89 4XZ 0.00254 90 4YZ 0.00566 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00555 94 3PY 0.00458 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36399 98 3PX 0.00215 99 3PY 0.00797 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36396 103 3PX 0.00749 104 3PY 0.00264 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36397 108 3PX 0.00555 109 3PY 0.00458 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36399 113 3PX 0.00216 114 3PY 0.00797 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36396 118 3PX 0.00749 119 3PY 0.00264 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803149 0.549447 -0.035806 -0.040528 -0.035808 0.549611 2 C 0.549447 4.803199 0.549629 -0.035809 -0.040541 -0.035807 3 C -0.035806 0.549629 4.803182 0.549450 -0.035806 -0.040521 4 C -0.040528 -0.035809 0.549450 4.803143 0.549611 -0.035807 5 C -0.035808 -0.040541 -0.035806 0.549611 4.803195 0.549467 6 C 0.549611 -0.035807 -0.040521 -0.035807 0.549467 4.803185 7 H 0.368556 -0.042251 0.004828 0.000601 0.004829 -0.042257 8 H -0.042254 0.368561 -0.042254 0.004830 0.000601 0.004829 9 H 0.004828 -0.042248 0.368570 -0.042249 0.004829 0.000600 10 H 0.000601 0.004830 -0.042259 0.368557 -0.042251 0.004828 11 H 0.004830 0.000601 0.004829 -0.042254 0.368561 -0.042256 12 H -0.042248 0.004828 0.000600 0.004828 -0.042248 0.368570 7 8 9 10 11 12 1 C 0.368556 -0.042254 0.004828 0.000601 0.004830 -0.042248 2 C -0.042251 0.368561 -0.042248 0.004830 0.000601 0.004828 3 C 0.004828 -0.042254 0.368570 -0.042259 0.004829 0.000600 4 C 0.000601 0.004830 -0.042249 0.368557 -0.042254 0.004828 5 C 0.004829 0.000601 0.004829 -0.042251 0.368561 -0.042248 6 C -0.042257 0.004829 0.000600 0.004828 -0.042256 0.368570 7 H 0.634545 -0.006455 -0.000189 0.000015 -0.000189 -0.006452 8 H -0.006455 0.634557 -0.006456 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006456 0.634509 -0.006452 -0.000189 0.000016 10 H 0.000015 -0.000189 -0.006452 0.634546 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634559 -0.006457 12 H -0.006452 -0.000189 0.000016 -0.000189 -0.006457 0.634508 Mulliken atomic charges: 1 1 C -0.084376 2 C -0.084439 3 C -0.084443 4 C -0.084373 5 C -0.084439 6 C -0.084443 7 H 0.084419 8 H 0.084405 9 H 0.084432 10 H 0.084419 11 H 0.084405 12 H 0.084432 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000043 2 C -0.000034 3 C -0.000011 4 C 0.000046 5 C -0.000034 6 C -0.000010 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.0699 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= -31.4718 YY= -31.4736 ZZ= -38.5312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3537 YY= 2.3519 ZZ= -4.7057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= -0.0015 ZZZ= 0.0001 XYY= 0.0023 XXY= 0.0015 XXZ= 0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6824 YYYY= -270.6700 ZZZZ= -39.8986 XXXY= 0.0022 XXXZ= -0.0006 YYYX= -0.0022 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2236 XXZZ= -60.4115 YYZZ= -60.4066 XXYZ= -0.0007 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.032663070786D+02 E-N=-9.439043454508D+02 KE= 2.299468058267D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187923 15.870316 2 O -10.187659 15.875472 3 O -10.187656 15.875471 4 O -10.187106 15.885358 5 O -10.187102 15.885358 6 O -10.186838 15.893476 7 O -0.846774 1.490498 8 O -0.740059 1.605428 9 O -0.740043 1.605417 10 O -0.597411 1.464527 11 O -0.597397 1.464499 12 O -0.517945 0.936831 13 O -0.458217 1.301996 14 O -0.438544 1.446486 15 O -0.416585 1.212084 16 O -0.416552 1.212146 17 O -0.359982 0.932317 18 O -0.339630 1.390296 19 O -0.339597 1.390299 20 O -0.246917 1.117555 21 O -0.246905 1.117571 22 V 0.002667 1.352459 23 V 0.002680 1.352460 24 V 0.091179 0.908932 25 V 0.145161 0.956699 26 V 0.145167 0.956704 27 V 0.161904 1.640304 28 V 0.181873 1.212440 29 V 0.181876 1.212380 30 V 0.190747 1.131395 31 V 0.300726 1.472945 32 V 0.300740 1.472877 33 V 0.318202 1.525581 34 V 0.318227 1.525459 35 V 0.467258 1.458978 36 V 0.526996 1.993610 37 V 0.548346 2.908081 38 V 0.550471 1.681357 39 V 0.561156 1.935995 40 V 0.591845 1.506181 41 V 0.601244 2.488779 42 V 0.601263 2.488859 43 V 0.601536 2.040083 44 V 0.601539 2.040062 45 V 0.624658 1.981528 46 V 0.624678 1.981537 47 V 0.667122 2.203001 48 V 0.667125 2.202982 49 V 0.742514 2.250310 50 V 0.819892 2.601605 51 V 0.819906 2.601614 52 V 0.826326 2.918591 53 V 0.844262 2.381427 54 V 0.844291 2.381492 55 V 0.924692 2.493168 56 V 0.936986 2.434566 57 V 0.937020 2.434692 58 V 0.958461 2.939265 59 V 1.078922 2.075250 60 V 1.078928 2.075306 61 V 1.129585 2.258496 62 V 1.129648 2.258517 63 V 1.201799 2.358483 64 V 1.261739 2.396465 65 V 1.300377 2.363396 66 V 1.406645 2.491281 67 V 1.406687 2.491312 68 V 1.428356 2.555561 69 V 1.428397 2.555601 70 V 1.431612 2.478988 71 V 1.431656 2.479025 72 V 1.750027 2.893985 73 V 1.757845 3.068531 74 V 1.814924 3.088130 75 V 1.882147 2.983739 76 V 1.923748 3.299621 77 V 1.923795 3.299644 78 V 1.969144 3.307653 79 V 1.969161 3.307600 80 V 1.978017 3.022642 81 V 1.978054 3.022680 82 V 2.023839 2.966081 83 V 2.074159 3.347368 84 V 2.074203 3.347378 85 V 2.296516 3.515724 86 V 2.296580 3.515712 87 V 2.356686 3.484751 88 V 2.356716 3.484764 89 V 2.366989 3.251801 90 V 2.411039 3.272248 91 V 2.414944 3.342691 92 V 2.414975 3.342825 93 V 2.443303 3.813918 94 V 2.443326 3.813985 95 V 2.494629 4.091595 96 V 2.494659 4.091597 97 V 2.525979 3.849227 98 V 2.593375 3.753157 99 V 2.600366 3.594332 100 V 2.600402 3.594403 101 V 2.657900 3.926172 102 V 2.771975 3.826415 103 V 2.811495 4.249601 104 V 2.811522 4.249416 105 V 3.049301 4.437306 106 V 3.049351 4.437458 107 V 3.192667 5.013003 108 V 3.235295 4.849032 109 V 3.248157 4.868891 110 V 3.248167 4.868886 111 V 3.394807 4.946405 112 V 3.509234 5.397531 113 V 3.509291 5.397718 114 V 3.952936 5.926627 115 V 4.130496 10.116757 116 V 4.161857 10.149987 117 V 4.161880 10.149958 118 V 4.439047 9.908802 119 V 4.439066 9.908702 120 V 4.830943 10.081113 Total kinetic energy from orbitals= 2.299468058267D+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_MOs_v2 Storage needed: 43764 in NPA, 58119 in NBO ( 33553616 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 -0.16542 3 C 1 S Ryd( 3S) 0.00055 1.21877 4 C 1 S Ryd( 4S) 0.00003 4.03387 5 C 1 px Val( 2p) 1.14231 -0.04035 6 C 1 px Ryd( 3p) 0.00485 0.94511 7 C 1 py Val( 2p) 1.12136 -0.03737 8 C 1 py Ryd( 3p) 0.00471 0.87836 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) 0.00075 2.58169 12 C 1 dxz Ryd( 3d) 0.00039 1.92608 13 C 1 dyz Ryd( 3d) 0.00042 1.93333 14 C 1 dx2y2 Ryd( 3d) 0.00061 2.46021 15 C 1 dz2 Ryd( 3d) 0.00037 2.35779 16 C 2 S Cor( 1S) 1.99910 -10.04018 17 C 2 S Val( 2S) 0.96397 -0.16542 18 C 2 S Ryd( 3S) 0.00055 1.21871 19 C 2 S Ryd( 4S) 0.00003 4.03393 20 C 2 px Val( 2p) 1.06893 -0.02991 21 C 2 px Ryd( 3p) 0.00438 0.71174 22 C 2 py Val( 2p) 1.19477 -0.04781 23 C 2 py Ryd( 3p) 0.00519 1.11178 24 C 2 pz Val( 2p) 0.99846 -0.09664 25 C 2 pz Ryd( 3p) 0.00061 0.62619 26 C 2 dxy Ryd( 3d) 0.00063 2.47347 27 C 2 dxz Ryd( 3d) 0.00051 1.95108 28 C 2 dyz Ryd( 3d) 0.00031 1.90833 29 C 2 dx2y2 Ryd( 3d) 0.00074 2.56844 30 C 2 dz2 Ryd( 3d) 0.00037 2.35776 31 C 3 S Cor( 1S) 1.99910 -10.04018 32 C 3 S Val( 2S) 0.96397 -0.16541 33 C 3 S Ryd( 3S) 0.00055 1.21889 34 C 3 S Ryd( 4S) 0.00003 4.03373 35 C 3 px Val( 2p) 1.18427 -0.04631 36 C 3 px Ryd( 3p) 0.00512 1.07830 37 C 3 py Val( 2p) 1.07944 -0.03142 38 C 3 py Ryd( 3p) 0.00444 0.74513 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) 0.00067 2.50762 42 C 3 dxz Ryd( 3d) 0.00032 1.91196 43 C 3 dyz Ryd( 3d) 0.00049 1.94747 44 C 3 dx2y2 Ryd( 3d) 0.00070 2.53432 45 C 3 dz2 Ryd( 3d) 0.00037 2.35781 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 1.21878 49 C 4 S Ryd( 4S) 0.00003 4.03385 50 C 4 px Val( 2p) 1.14240 -0.04036 51 C 4 px Ryd( 3p) 0.00485 0.94524 52 C 4 py Val( 2p) 1.12128 -0.03736 53 C 4 py Ryd( 3p) 0.00471 0.87823 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) 0.00075 2.58166 57 C 4 dxz Ryd( 3d) 0.00039 1.92619 58 C 4 dyz Ryd( 3d) 0.00042 1.93322 59 C 4 dx2y2 Ryd( 3d) 0.00061 2.46025 60 C 4 dz2 Ryd( 3d) 0.00037 2.35780 61 C 5 S Cor( 1S) 1.99910 -10.04018 62 C 5 S Val( 2S) 0.96397 -0.16541 63 C 5 S Ryd( 3S) 0.00055 1.21872 64 C 5 S Ryd( 4S) 0.00003 4.03391 65 C 5 px Val( 2p) 1.06897 -0.02992 66 C 5 px Ryd( 3p) 0.00438 0.71178 67 C 5 py Val( 2p) 1.19474 -0.04781 68 C 5 py Ryd( 3p) 0.00519 1.11174 69 C 5 pz Val( 2p) 0.99846 -0.09664 70 C 5 pz Ryd( 3p) 0.00061 0.62619 71 C 5 dxy Ryd( 3d) 0.00063 2.47355 72 C 5 dxz Ryd( 3d) 0.00051 1.95113 73 C 5 dyz Ryd( 3d) 0.00031 1.90829 74 C 5 dx2y2 Ryd( 3d) 0.00074 2.56838 75 C 5 dz2 Ryd( 3d) 0.00037 2.35776 76 C 6 S Cor( 1S) 1.99910 -10.04019 77 C 6 S Val( 2S) 0.96397 -0.16542 78 C 6 S Ryd( 3S) 0.00055 1.21889 79 C 6 S Ryd( 4S) 0.00003 4.03374 80 C 6 px Val( 2p) 1.18421 -0.04631 81 C 6 px Ryd( 3p) 0.00512 1.07822 82 C 6 py Val( 2p) 1.07949 -0.03142 83 C 6 py Ryd( 3p) 0.00444 0.74521 84 C 6 pz Val( 2p) 0.99845 -0.09664 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00067 2.50773 87 C 6 dxz Ryd( 3d) 0.00032 1.91189 88 C 6 dyz Ryd( 3d) 0.00049 1.94754 89 C 6 dx2y2 Ryd( 3d) 0.00070 2.53420 90 C 6 dz2 Ryd( 3d) 0.00037 2.35781 91 H 7 S Val( 1S) 0.76003 0.09829 92 H 7 S Ryd( 2S) 0.00083 0.57219 93 H 7 px Ryd( 2p) 0.00027 2.82329 94 H 7 py Ryd( 2p) 0.00021 2.74709 95 H 7 pz Ryd( 2p) 0.00012 2.23655 96 H 8 S Val( 1S) 0.76003 0.09827 97 H 8 S Ryd( 2S) 0.00083 0.57222 98 H 8 px Ryd( 2p) 0.00007 2.55691 99 H 8 py Ryd( 2p) 0.00041 3.01346 100 H 8 pz Ryd( 2p) 0.00012 2.23655 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) 0.00038 2.97533 104 H 9 py Ryd( 2p) 0.00010 2.59507 105 H 9 pz Ryd( 2p) 0.00012 2.23655 106 H 10 S Val( 1S) 0.76003 0.09829 107 H 10 S Ryd( 2S) 0.00083 0.57218 108 H 10 px Ryd( 2p) 0.00027 2.82342 109 H 10 py Ryd( 2p) 0.00021 2.74698 110 H 10 pz Ryd( 2p) 0.00012 2.23656 111 H 11 S Val( 1S) 0.76003 0.09828 112 H 11 S Ryd( 2S) 0.00083 0.57222 113 H 11 px Ryd( 2p) 0.00007 2.55696 114 H 11 py Ryd( 2p) 0.00041 3.01343 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) 0.00038 2.97524 119 H 12 py Ryd( 2p) 0.00010 2.59514 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 -0.23852 1.99910 4.22611 0.01331 6.23852 C 2 -0.23855 1.99910 4.22613 0.01331 6.23855 C 3 -0.23854 1.99910 4.22613 0.01331 6.23854 C 4 -0.23852 1.99910 4.22611 0.01331 6.23852 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 0.76003 0.00144 0.76146 H 8 0.23853 0.00000 0.76003 0.00144 0.76147 H 9 0.23854 0.00000 0.76002 0.00144 0.76146 H 10 0.23854 0.00000 0.76003 0.00144 0.76146 H 11 0.23853 0.00000 0.76003 0.00144 0.76147 H 12 0.23854 0.00000 0.76002 0.00144 0.76146 ======================================================================= * Total * 0.00000 11.99462 29.91690 0.08847 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91690 ( 99.7230% of 30) Natural Minimal Basis 41.91153 ( 99.7893% of 42) Natural Rydberg Basis 0.08847 ( 0.2107% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.77568 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 40.77475 1.22525 6 15 0 0 0 3 0.44 8(2) 1.60 40.10804 1.89196 6 14 0 1 1 3 0.44 9(3) 1.60 40.77475 1.22525 6 15 0 0 0 3 0.44 10(1) 1.50 40.77475 1.22525 6 15 0 0 0 3 0.44 11(2) 1.50 40.10804 1.89196 6 14 0 1 1 3 0.44 12(3) 1.50 40.77475 1.22525 6 15 0 0 0 3 0.44 13(1) 1.60 40.77475 1.22525 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 28.78011 ( 95.934% of 30) ================== ============================ Total Lewis 40.77475 ( 97.083% of 42) ----------------------------------------------------- Valence non-Lewis 1.16530 ( 2.775% of 42) Rydberg non-Lewis 0.05995 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22525 ( 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 -0.7508 -0.0048 -0.2875 -0.0354 -0.0001 0.0000 0.0092 0.0000 0.0000 0.0138 -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 0.7645 0.0260 0.2488 -0.0245 0.0000 0.0000 0.0116 0.0000 0.0000 0.0119 -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 0.1669 0.0342 0.7864 0.0103 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0160 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.1263 0.0282 -0.7940 -0.0219 0.0000 0.0000 0.0073 0.0000 0.0000 -0.0149 -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 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0066 0.0183 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 -0.0128 -0.0147 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 0.6377 -0.0111 -0.5450 0.0095 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0026 -0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0173 0.0148 0.0000 5. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.21%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.6244 -0.0331 0.5064 -0.0135 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0011 -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 0.5977 -0.0082 -0.5377 -0.0348 -0.0001 0.0000 -0.0161 0.0000 0.0000 0.0041 -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 -0.0064 0.0184 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 0.0192 -0.0034 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 -0.5436 -0.0126 0.0010 0.1529 -0.0027 0.8248 -0.0144 0.0000 0.0000 -0.0060 0.0000 0.0000 0.0155 0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0042 -0.0224 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 0.1264 -0.0282 0.7940 0.0218 0.0000 0.0000 0.0073 0.0000 0.0000 -0.0149 -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 -0.1669 -0.0342 -0.7865 -0.0103 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0160 -0.0109 9. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7876* C 3 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.7908 -0.0138 0.2798 -0.0049 -0.0001 0.0000 -0.0105 0.0000 0.0000 -0.0129 0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0215 -0.0076 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 0.7508 0.0048 0.2875 0.0354 -0.0001 0.0000 0.0092 0.0000 0.0000 0.0138 -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 -0.7645 -0.0260 -0.2487 0.0245 0.0000 0.0000 0.0116 0.0000 0.0000 0.0119 -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 0.0191 -0.0037 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 -0.0125 -0.0149 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 0.6378 -0.0111 -0.5449 0.0095 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0026 0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0173 0.0148 0.0000 13. (1.98096) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.6244 0.0330 -0.5064 0.0135 0.0001 0.0000 -0.0165 0.0000 0.0000 0.0011 -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 -0.5978 0.0082 0.5377 0.0347 -0.0001 0.0000 -0.0161 0.0000 0.0000 0.0041 -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 0.5436 0.0126 -0.0010 0.1531 -0.0027 0.8248 -0.0143 0.0000 0.0000 0.0060 0.0000 0.0000 -0.0155 -0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0042 -0.0224 0.0000 15. (1.98305) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* C 6 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.7907 -0.0138 0.2800 -0.0049 0.0000 0.0000 0.0105 0.0000 0.0000 0.0129 -0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0215 -0.0076 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 -0.0001 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00483) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.27( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0229 0.7308 -0.0196 -0.6247 0.0000 0.0000 0.2603 0.0000 0.0000 -0.0411 0.0305 23. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 -0.0001 0.0000 -0.0256 0.6440 -0.0300 0.7535 0.0000 0.0002 0.0199 0.0000 0.0000 0.1246 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.61%)d61.22( 98.39%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1265 -0.0001 0.6097 0.7824 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0081 0.9339 0.0000 -0.3391 0.1134 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 0.1067 -0.0152 -0.0130 0.0130 0.0111 0.0000 0.0000 -0.1765 -0.0002 -0.0002 0.0287 0.0359 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%)d12.80( 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( 41.16%)p 0.00( 0.03%)d 1.43( 58.81%) 32. (0.00483) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.25( 7.03%) 0.0000 -0.0135 0.0633 0.0116 -0.0055 -0.1751 -0.0296 -0.9454 0.0000 0.0001 -0.0945 0.0000 0.0000 0.2459 0.0306 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 -0.0388 0.9746 0.0072 -0.1806 0.0000 -0.0001 -0.1177 0.0000 0.0000 -0.0454 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.61%)d61.09( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1266 0.0001 -0.9661 0.2247 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0081 -0.9338 0.0000 -0.1924 -0.3015 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 0.9770 0.1068 0.0036 0.0029 0.0197 0.0169 0.0000 0.0001 0.0645 0.0002 0.0001 -0.1667 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( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 39. (0.00001) RY*( 8) C 2 s( 6.72%)p 1.06( 7.12%)d12.82( 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( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 42. (0.00483) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0284 -0.9064 -0.0101 -0.3206 0.0000 0.0000 -0.1658 0.0000 0.0000 -0.2048 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 0.0132 -0.3305 -0.0372 0.9345 0.0000 0.0001 -0.0980 0.0000 0.0000 0.0795 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.61%)d61.12( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1266 0.0001 -0.3727 0.9193 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0081 0.9338 0.0000 0.2677 0.2371 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 0.9770 0.1068 0.0189 0.0161 0.0067 0.0053 0.0000 -0.0001 0.1127 0.0000 -0.0002 0.1389 0.0359 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.10( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.11%)p 0.01( 0.29%)d 0.81( 44.59%) 49. (0.00001) RY*( 8) C 3 s( 15.13%)p 0.43( 6.50%)d 5.18( 78.37%) 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( 32.75%)p 0.02( 0.65%)d 2.03( 66.60%) 52. (0.00483) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0229 -0.7311 0.0196 0.6244 0.0000 0.0000 0.2603 0.0000 0.0000 -0.0411 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 0.0256 -0.6438 0.0300 -0.7537 0.0000 0.0002 0.0196 0.0000 0.0000 0.1246 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.60%)d61.33( 98.40%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1264 -0.0001 -0.6775 -0.7245 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0081 -0.9339 0.0000 -0.1650 0.3171 -0.0001 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 0.0152 0.0132 -0.0130 -0.0108 0.0000 0.0001 -0.1767 0.0002 0.0002 0.0278 0.0359 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( 6.80%)p 1.05( 7.12%)d12.67( 86.09%) 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( 41.10%)p 0.00( 0.03%)d 1.43( 58.87%) 62. (0.00483) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.25( 7.03%) 0.0000 -0.0135 0.0633 0.0116 0.0055 0.1755 0.0296 0.9453 0.0000 0.0000 -0.0945 0.0000 0.0000 0.2459 0.0306 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 -0.0388 0.9746 0.0072 -0.1809 0.0000 0.0001 0.1178 0.0000 0.0000 0.0452 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.60%)d61.61( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1261 0.0001 0.9825 -0.1370 0.0000 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 0.0709 -0.3503 0.0000 0.0001 66. (0.00023) RY*( 5) C 5 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 -0.0037 -0.0032 -0.0197 -0.0168 0.0000 0.0001 0.0636 -0.0001 0.0000 -0.1671 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( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 69. (0.00001) RY*( 8) C 5 s( 6.72%)p 1.06( 7.12%)d12.82( 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( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 72. (0.00483) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0284 0.9063 0.0100 0.3210 0.0000 0.0000 -0.1658 0.0000 0.0000 -0.2048 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 0.0132 -0.3309 -0.0372 0.9344 0.0000 -0.0001 0.0981 0.0000 0.0000 -0.0793 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.54( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1262 0.0001 0.2887 -0.9490 0.0000 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 0.0000 0.0000 0.0001 0.0081 0.9339 0.0000 -0.3571 0.0155 0.0000 -0.0001 76. (0.00023) RY*( 5) C 6 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 -0.0188 -0.0160 -0.0067 -0.0057 0.0000 0.0000 0.1119 0.0000 0.0001 0.1395 0.0359 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.10( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.11%)p 0.01( 0.29%)d 0.81( 44.60%) 79. (0.00001) RY*( 8) C 6 s( 15.13%)p 0.43( 6.50%)d 5.18( 78.37%) 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( 32.75%)p 0.02( 0.65%)d 2.03( 66.60%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0060 0.0051 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 0.0015 0.0078 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 0.0075 0.0027 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 0.0060 -0.0052 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0001 1.0000 96. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 98. (0.00083) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0014 -0.0078 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 -0.0075 -0.0026 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0001 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 -0.7508 -0.0048 -0.2875 -0.0354 -0.0001 0.0000 0.0092 0.0000 0.0000 0.0138 -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 0.7645 0.0260 0.2488 -0.0245 0.0000 0.0000 0.0116 0.0000 0.0000 0.0119 -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 0.1669 0.0342 0.7864 0.0103 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0160 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.1263 0.0282 -0.7940 -0.0219 0.0000 0.0000 0.0073 0.0000 0.0000 -0.0149 -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 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0066 0.0183 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 -0.0128 -0.0147 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 -0.6377 0.0111 0.5450 -0.0095 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0026 0.0105 ( 62.04%) -0.7876* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0173 -0.0148 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.21%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 0.6244 0.0331 -0.5064 0.0135 0.0000 0.0000 0.0165 0.0000 0.0000 -0.0011 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 -0.5977 0.0082 0.5377 0.0348 0.0001 0.0000 0.0161 0.0000 0.0000 -0.0041 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 0.0064 -0.0184 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 -0.0192 0.0034 0.0000 0.0000 112. (0.01225) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.1529 0.0027 -0.8248 0.0144 0.0000 0.0000 0.0060 0.0000 0.0000 -0.0155 -0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0042 0.0224 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 -0.1264 0.0282 -0.7940 -0.0218 0.0000 0.0000 -0.0073 0.0000 0.0000 0.0149 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 0.1669 0.0342 0.7865 0.0103 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0160 0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.7908 0.0138 -0.2798 0.0049 0.0001 0.0000 0.0105 0.0000 0.0000 0.0129 -0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0215 0.0076 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 0.7508 0.0048 0.2875 0.0354 -0.0001 0.0000 0.0092 0.0000 0.0000 0.0138 -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 -0.7645 -0.0260 -0.2487 0.0245 0.0000 0.0000 0.0116 0.0000 0.0000 0.0119 -0.0109 116. (0.33241) 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 0.0191 -0.0037 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 -0.0125 -0.0149 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 -0.6378 0.0111 0.5449 -0.0095 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0026 -0.0105 ( 62.04%) -0.7876* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0173 -0.0148 0.0000 118. (0.01576) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.6244 -0.0330 0.5064 -0.0135 -0.0001 0.0000 0.0165 0.0000 0.0000 -0.0011 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 0.5978 -0.0082 -0.5377 -0.0347 0.0001 0.0000 0.0161 0.0000 0.0000 -0.0041 0.0109 119. (0.01225) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.1531 0.0027 -0.8248 0.0143 0.0000 0.0000 -0.0060 0.0000 0.0000 0.0155 0.0105 ( 62.04%) -0.7876* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0042 0.0224 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.58%)p 2.38( 70.38%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.7907 0.0138 -0.2800 0.0049 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0129 0.0105 ( 62.04%) -0.7876* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0215 0.0076 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 90.0 199.5 90.0 203.1 3.6 90.0 15.8 3.6 2. BD ( 1) C 1 - C 6 90.0 79.5 90.0 75.8 3.7 90.0 263.1 3.7 3. BD ( 2) C 1 - C 6 90.0 79.5 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 139.5 90.0 143.1 3.6 90.0 315.8 3.7 6. BD ( 2) C 2 - C 3 90.0 139.5 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 79.5 90.0 83.1 3.7 90.0 255.8 3.7 10. BD ( 1) C 4 - C 5 90.0 19.5 90.0 23.1 3.7 90.0 195.8 3.6 11. BD ( 2) C 4 - C 5 90.0 19.5 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 319.5 90.0 323.1 3.6 90.0 135.8 3.7 108. BD*( 2) C 1 - C 6 90.0 79.5 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 139.5 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 19.5 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 0.72 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 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 0.72 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.72 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.32 1.17 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 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 3.57 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.71 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 -0.68184 110(g),107(g),120(v),114(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),119(v),112(v) 63(v),33(v),120(g),109(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66532 -0.23794 116(v),111(v),35(v),65(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 -0.68202 106(g),113(g),117(v),109(v) 23(v),53(v),114(g),112(g) 52(v),22(v) 6. BD ( 2) C 2 - C 3 1.66534 -0.23795 116(v),108(v),25(v),55(v) 7. BD ( 1) C 2 - H 8 1.98305 -0.51233 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 -0.68200 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 -0.68186 115(g),107(g),109(v),117(v) 53(v),23(v),119(g),120(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51233 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51236 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),110(v),118(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04056 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04056 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 -10.04056 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04056 23(v),63(v),115(v),106(v) 109(v),119(v) 22. RY*( 1) C 1 0.00483 1.27869 23. RY*( 2) C 1 0.00273 0.71506 24. RY*( 3) C 1 0.00061 1.93050 25. RY*( 4) C 1 0.00040 0.76550 26. RY*( 5) C 1 0.00023 1.11039 27. RY*( 6) C 1 0.00010 2.42555 28. RY*( 7) C 1 0.00005 3.50291 29. RY*( 8) C 1 0.00001 2.43640 30. RY*( 9) C 1 0.00000 1.79044 31. RY*( 10) C 1 0.00001 2.98782 32. RY*( 1) C 2 0.00483 1.27868 33. RY*( 2) C 2 0.00273 0.71513 34. RY*( 3) C 2 0.00061 1.93049 35. RY*( 4) C 2 0.00040 0.76559 36. RY*( 5) C 2 0.00023 1.11022 37. RY*( 6) C 2 0.00010 2.42551 38. RY*( 7) C 2 0.00005 3.50330 39. RY*( 8) C 2 0.00001 2.43638 40. RY*( 9) C 2 0.00000 1.79037 41. RY*( 10) C 2 0.00001 2.98765 42. RY*( 1) C 3 0.00483 1.27868 43. RY*( 2) C 3 0.00273 0.71504 44. RY*( 3) C 3 0.00061 1.93048 45. RY*( 4) C 3 0.00040 0.76554 46. RY*( 5) C 3 0.00023 1.11044 47. RY*( 6) C 3 0.00010 2.42559 48. RY*( 7) C 3 0.00005 3.50312 49. RY*( 8) C 3 0.00001 2.57131 50. RY*( 9) C 3 0.00000 1.79044 51. RY*( 10) C 3 0.00001 2.85266 52. RY*( 1) C 4 0.00483 1.27869 53. RY*( 2) C 4 0.00273 0.71506 54. RY*( 3) C 4 0.00061 1.93055 55. RY*( 4) C 4 0.00040 0.76546 56. RY*( 5) C 4 0.00023 1.11040 57. RY*( 6) C 4 0.00010 2.42556 58. RY*( 7) C 4 0.00005 3.50290 59. RY*( 8) C 4 0.00001 2.43746 60. RY*( 9) C 4 0.00000 1.79045 61. RY*( 10) C 4 0.00001 2.98679 62. RY*( 1) C 5 0.00483 1.27868 63. RY*( 2) C 5 0.00273 0.71513 64. RY*( 3) C 5 0.00061 1.93068 65. RY*( 4) C 5 0.00040 0.76541 66. RY*( 5) C 5 0.00023 1.11022 67. RY*( 6) C 5 0.00010 2.42551 68. RY*( 7) C 5 0.00005 3.50332 69. RY*( 8) C 5 0.00001 2.43639 70. RY*( 9) C 5 0.00000 1.79037 71. RY*( 10) C 5 0.00001 2.98763 72. RY*( 1) C 6 0.00483 1.27867 73. RY*( 2) C 6 0.00273 0.71504 74. RY*( 3) C 6 0.00061 1.93062 75. RY*( 4) C 6 0.00040 0.76539 76. RY*( 5) C 6 0.00023 1.11045 77. RY*( 6) C 6 0.00010 2.42558 78. RY*( 7) C 6 0.00005 3.50310 79. RY*( 8) C 6 0.00001 2.57132 80. RY*( 9) C 6 0.00000 1.79044 81. RY*( 10) C 6 0.00001 2.85266 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 2.54065 85. RY*( 4) H 7 0.00001 3.02224 86. RY*( 1) H 8 0.00083 0.57372 87. RY*( 2) H 8 0.00012 2.23655 88. RY*( 3) H 8 0.00006 2.54066 89. RY*( 4) H 8 0.00001 3.02219 90. RY*( 1) H 9 0.00083 0.57367 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 3.02225 94. RY*( 1) H 10 0.00083 0.57368 95. RY*( 2) H 10 0.00012 2.23656 96. RY*( 3) H 10 0.00006 2.54065 97. RY*( 4) H 10 0.00001 3.02225 98. RY*( 1) H 11 0.00083 0.57372 99. RY*( 2) H 11 0.00012 2.23655 100. RY*( 3) H 11 0.00006 2.54067 101. RY*( 4) H 11 0.00001 3.02221 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 2.54064 105. RY*( 4) H 12 0.00001 3.02223 106. BD*( 1) C 1 - C 2 0.01576 0.58804 107. BD*( 1) C 1 - C 6 0.01576 0.58831 108. BD*( 2) C 1 - C 6 0.33241 0.04294 116(v),111(v),75(g),25(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48659 110. BD*( 1) C 2 - C 3 0.01576 0.58836 111. BD*( 2) C 2 - C 3 0.33240 0.04295 116(v),108(v),45(g),35(g) 112. BD*( 1) C 2 - H 8 0.01225 0.48656 113. BD*( 1) C 3 - C 4 0.01577 0.58803 114. BD*( 1) C 3 - H 9 0.01225 0.48660 115. BD*( 1) C 4 - C 5 0.01576 0.58832 116. BD*( 2) C 4 - C 5 0.33241 0.04295 108(v),111(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48660 118. BD*( 1) C 5 - C 6 0.01576 0.58808 119. BD*( 1) C 5 - H 11 0.01225 0.48657 120. BD*( 1) C 6 - H 12 0.01225 0.48658 ------------------------------- Total Lewis 40.77475 ( 97.0827%) Valence non-Lewis 1.16530 ( 2.7745%) Rydberg non-Lewis 0.05995 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-262|SP|RB3LYP|6-31G(d,p)|C6H6|AJG110|25-Feb-2013|0||# b3 lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Benzene_MOs_v2||0,1|C ,0,-1.06159511,-0.90687907,0.00000462|C,0,0.25472364,-1.37267324,0.000 06705|C,0,1.31622186,-0.46590244,-0.00005497|C,0,1.06151832,0.90696815 ,0.00000765|C,0,-0.25460799,1.37269189,0.00006072|C,0,-1.31626169,0.46 579635,-0.00005638|H,0,-1.88721377,-1.61247838,-0.00006519|H,0,0.45266 743,-2.44056064,0.00007704|H,0,2.34006407,-0.82818744,-0.00014794|H,0, 1.88731016,1.61235496,0.0000088|H,0,-0.45280011,2.44052692,0.00001414| H,0,-2.34002194,0.82833479,-0.00005896||Version=EM64W-G09RevC.01|State =1-A|HF=-232.2582055|RMSD=3.844e-009|Dipole=0.0000043,0.0000012,-0.000 0412|Quadrupole=1.7499454,1.7485946,-3.4985399,0.0000171,-0.0000255,0. 000025|PG=C01 [X(C6H6)]||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:44:48 2013.