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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Mar-2011 ****************************************** %chk=F:\Mini Project\Benzene\MO analysis\mo analysis.chk --------------------------------------------- # rb3lyp/6-31g(d,p) pop=nbo geom=connectivity --------------------------------------------- 1/38=1,57=2/1; 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; 4/7=1/1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1,7; 99/5=1,9=1/99; ----------- mo analysis ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.065 -0.90288 0. C -0.24956 -1.37362 -0.00007 C -1.31446 -0.47085 0.00006 C -1.06492 0.90297 -0.00001 C 0.24945 1.37364 -0.00006 C 1.3145 0.47074 0.00006 H 1.89326 -1.60537 0.00007 H -0.44349 -2.44224 -0.00008 H -2.33693 -0.83698 0.00015 H -1.89336 1.60525 -0.00001 H 0.44362 2.44221 -0.00001 H 2.33689 0.83713 0.00006 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064997 -0.902882 -0.000005 2 6 0 -0.249561 -1.373620 -0.000067 3 6 0 -1.314462 -0.470847 0.000055 4 6 0 -1.064921 0.902972 -0.000008 5 6 0 0.249446 1.373639 -0.000061 6 6 0 1.314502 0.470741 0.000056 7 1 0 1.893262 -1.605374 0.000066 8 1 0 -0.443490 -2.442244 -0.000077 9 1 0 -2.336935 -0.836978 0.000147 10 1 0 -1.893358 1.605250 -0.000009 11 1 0 0.443623 2.442211 -0.000015 12 1 0 2.336892 0.837125 0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418363 1.396071 0.000000 4 C 2.792429 2.418198 1.396298 0.000000 5 C 2.418196 2.792210 2.418250 1.396097 0.000000 6 C 1.396099 2.418256 2.792497 2.418362 1.396270 7 H 1.086056 2.155319 3.402446 3.878484 3.402447 8 H 2.155265 1.086078 2.155226 3.402447 3.878288 9 H 3.402570 2.155252 1.086049 2.155329 3.402380 10 H 3.878478 3.402313 2.155296 1.086049 2.155284 11 H 3.402316 3.878282 3.402465 2.155217 1.086072 12 H 2.155306 3.402519 3.878553 3.402450 2.155291 6 7 8 9 10 6 C 0.000000 7 H 2.155276 0.000000 8 H 3.402355 2.482088 0.000000 9 H 3.878546 4.299418 2.482340 0.000000 10 H 3.402569 4.964534 4.299340 2.482184 0.000000 11 H 2.155255 4.299348 4.964360 4.299370 2.482334 12 H 1.086057 2.482461 4.299394 4.964603 4.299422 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 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 1.064986 -0.902895 -0.000005 2 6 0 -0.249578 -1.373617 -0.000067 3 6 0 -1.314467 -0.470831 0.000055 4 6 0 -1.064910 0.902985 -0.000008 5 6 0 0.249462 1.373635 -0.000061 6 6 0 1.314508 0.470725 0.000056 7 1 0 1.893242 -1.605397 0.000066 8 1 0 -0.443520 -2.442239 -0.000077 9 1 0 -2.336945 -0.836950 0.000147 10 1 0 -1.893338 1.605273 -0.000009 11 1 0 0.443653 2.442206 -0.000015 12 1 0 2.336902 0.837097 0.000060 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912231 5.6904514 2.8454186 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 203.2662942211 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -232.258195452 A.U. after 5 cycles Convg = 0.2943D-05 -V/T = 2.0101 S**2 = 0.0000 ********************************************************************** 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 -10.18765 -10.18711 -10.18709 Alpha occ. eigenvalues -- -10.18683 -0.84677 -0.74007 -0.74004 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51794 -0.45821 -0.43854 -0.41659 Alpha occ. eigenvalues -- -0.41654 -0.35998 -0.33962 -0.33959 -0.24693 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09119 0.14516 0.14518 Alpha virt. eigenvalues -- 0.16190 0.18188 0.18188 0.19075 0.30072 Alpha virt. eigenvalues -- 0.30075 0.31820 0.31823 0.46727 0.52701 Alpha virt. eigenvalues -- 0.54836 0.55052 0.56116 0.59185 0.60124 Alpha virt. eigenvalues -- 0.60128 0.60150 0.60158 0.62464 0.62471 Alpha virt. eigenvalues -- 0.66711 0.66714 0.74251 0.81989 0.81990 Alpha virt. eigenvalues -- 0.82634 0.84427 0.84429 0.92472 0.93699 Alpha virt. eigenvalues -- 0.93701 0.95846 1.07892 1.07893 1.12951 Alpha virt. eigenvalues -- 1.12972 1.20180 1.26174 1.30038 1.40664 Alpha virt. eigenvalues -- 1.40670 1.42836 1.42840 1.43162 1.43164 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81494 1.88219 1.92374 Alpha virt. eigenvalues -- 1.92381 1.96916 1.96917 1.97802 1.97806 Alpha virt. eigenvalues -- 2.02385 2.07413 2.07424 2.29651 2.29658 Alpha virt. eigenvalues -- 2.35669 2.35673 2.36700 2.41105 2.41495 Alpha virt. eigenvalues -- 2.41498 2.44329 2.44335 2.49462 2.49465 Alpha virt. eigenvalues -- 2.52598 2.59337 2.60037 2.60041 2.65790 Alpha virt. eigenvalues -- 2.77198 2.81150 2.81152 3.04930 3.04936 Alpha virt. eigenvalues -- 3.19269 3.23532 3.24816 3.24817 3.39483 Alpha virt. eigenvalues -- 3.50925 3.50929 3.95294 4.13049 4.16189 Alpha virt. eigenvalues -- 4.16192 4.43903 4.43905 4.83099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803140 0.549384 -0.035822 -0.040527 -0.035800 0.549689 2 C 0.549384 4.803176 0.549627 -0.035801 -0.040570 -0.035817 3 C -0.035822 0.549627 4.803258 0.549530 -0.035815 -0.040502 4 C -0.040527 -0.035801 0.549530 4.803110 0.549550 -0.035822 5 C -0.035800 -0.040570 -0.035815 0.549550 4.803151 0.549466 6 C 0.549689 -0.035817 -0.040502 -0.035822 0.549466 4.803268 7 H 0.368540 -0.042255 0.004826 0.000601 0.004831 -0.042260 8 H -0.042264 0.368557 -0.042251 0.004829 0.000601 0.004826 9 H 0.004829 -0.042249 0.368581 -0.042238 0.004831 0.000600 10 H 0.000601 0.004832 -0.042262 0.368542 -0.042254 0.004826 11 H 0.004829 0.000601 0.004826 -0.042264 0.368558 -0.042253 12 H -0.042237 0.004830 0.000600 0.004829 -0.042249 0.368580 7 8 9 10 11 12 1 C 0.368540 -0.042264 0.004829 0.000601 0.004829 -0.042237 2 C -0.042255 0.368557 -0.042249 0.004832 0.000601 0.004830 3 C 0.004826 -0.042251 0.368581 -0.042262 0.004826 0.000600 4 C 0.000601 0.004829 -0.042238 0.368542 -0.042264 0.004829 5 C 0.004831 0.000601 0.004831 -0.042254 0.368558 -0.042249 6 C -0.042260 0.004826 0.000600 0.004826 -0.042253 0.368580 7 H 0.634570 -0.006447 -0.000189 0.000016 -0.000189 -0.006457 8 H -0.006447 0.634565 -0.006459 -0.000189 0.000016 -0.000189 9 H -0.000189 -0.006459 0.634483 -0.006457 -0.000189 0.000016 10 H 0.000016 -0.000189 -0.006457 0.634575 -0.006447 -0.000189 11 H -0.000189 0.000016 -0.000189 -0.006447 0.634570 -0.006460 12 H -0.006457 -0.000189 0.000016 -0.000189 -0.006460 0.634480 Mulliken atomic charges: 1 1 C -0.084362 2 C -0.084316 3 C -0.084597 4 C -0.084340 5 C -0.084299 6 C -0.084603 7 H 0.084413 8 H 0.084405 9 H 0.084444 10 H 0.084409 11 H 0.084401 12 H 0.084445 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000051 2 C 0.000089 3 C -0.000153 4 C 0.000069 5 C 0.000102 6 C -0.000157 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 458.0698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4722 YY= -31.4731 ZZ= -38.5311 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3532 YY= 2.3524 ZZ= -4.7056 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0025 YYY= -0.0014 ZZZ= 0.0001 XYY= 0.0023 XXY= 0.0015 XXZ= 0.0009 XZZ= -0.0001 YZZ= 0.0001 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6816 YYYY= -270.6713 ZZZZ= -39.8983 XXXY= 0.0060 XXXZ= -0.0006 YYYX= -0.0026 YYYZ= 0.0004 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2238 XXZZ= -60.4122 YYZZ= -60.4058 XXYZ= -0.0007 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.032662942211D+02 E-N=-9.439045177823D+02 KE= 2.299468772486D+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: mo analysis Storage needed: 43764 in NPA, 58119 in NBO ( 6290991 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04020 2 C 1 S Val( 2S) 0.96398 -0.16542 3 C 1 S Ryd( 3S) 0.00055 1.21877 4 C 1 S Ryd( 4S) 0.00003 4.03386 5 C 1 px Val( 2p) 1.14281 -0.04041 6 C 1 px Ryd( 3p) 0.00485 0.94669 7 C 1 py Val( 2p) 1.12086 -0.03730 8 C 1 py Ryd( 3p) 0.00471 0.87679 9 C 1 pz Val( 2p) 0.99846 -0.09665 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00075 2.58139 12 C 1 dxz Ryd( 3d) 0.00039 1.92591 13 C 1 dyz Ryd( 3d) 0.00042 1.93350 14 C 1 dx2y2 Ryd( 3d) 0.00061 2.46051 15 C 1 dz2 Ryd( 3d) 0.00037 2.35781 16 C 2 S Cor( 1S) 1.99910 -10.04017 17 C 2 S Val( 2S) 0.96397 -0.16541 18 C 2 S Ryd( 3S) 0.00055 1.21846 19 C 2 S Ryd( 4S) 0.00003 4.03422 20 C 2 px Val( 2p) 1.06874 -0.02987 21 C 2 px Ryd( 3p) 0.00437 0.71116 22 C 2 py Val( 2p) 1.19493 -0.04782 23 C 2 py Ryd( 3p) 0.00519 1.11239 24 C 2 pz Val( 2p) 0.99844 -0.09663 25 C 2 pz Ryd( 3p) 0.00061 0.62620 26 C 2 dxy Ryd( 3d) 0.00063 2.47284 27 C 2 dxz Ryd( 3d) 0.00051 1.95115 28 C 2 dyz Ryd( 3d) 0.00031 1.90828 29 C 2 dx2y2 Ryd( 3d) 0.00074 2.56910 30 C 2 dz2 Ryd( 3d) 0.00037 2.35777 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 1.21884 34 C 3 S Ryd( 4S) 0.00003 4.03376 35 C 3 px Val( 2p) 1.18398 -0.04628 36 C 3 px Ryd( 3p) 0.00512 1.07729 37 C 3 py Val( 2p) 1.07977 -0.03147 38 C 3 py Ryd( 3p) 0.00445 0.74615 39 C 3 pz Val( 2p) 0.99847 -0.09665 40 C 3 pz Ryd( 3p) 0.00061 0.62617 41 C 3 dxy Ryd( 3d) 0.00067 2.50856 42 C 3 dxz Ryd( 3d) 0.00033 1.91207 43 C 3 dyz Ryd( 3d) 0.00049 1.94735 44 C 3 dx2y2 Ryd( 3d) 0.00070 2.53338 45 C 3 dz2 Ryd( 3d) 0.00037 2.35780 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 1.21879 49 C 4 S Ryd( 4S) 0.00003 4.03384 50 C 4 px Val( 2p) 1.14289 -0.04041 51 C 4 px Ryd( 3p) 0.00485 0.94682 52 C 4 py Val( 2p) 1.12077 -0.03728 53 C 4 py Ryd( 3p) 0.00471 0.87666 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 2.58136 57 C 4 dxz Ryd( 3d) 0.00039 1.92603 58 C 4 dyz Ryd( 3d) 0.00042 1.93339 59 C 4 dx2y2 Ryd( 3d) 0.00061 2.46056 60 C 4 dz2 Ryd( 3d) 0.00037 2.35782 61 C 5 S Cor( 1S) 1.99910 -10.04016 62 C 5 S Val( 2S) 0.96396 -0.16540 63 C 5 S Ryd( 3S) 0.00055 1.21848 64 C 5 S Ryd( 4S) 0.00003 4.03421 65 C 5 px Val( 2p) 1.06877 -0.02987 66 C 5 px Ryd( 3p) 0.00438 0.71121 67 C 5 py Val( 2p) 1.19490 -0.04781 68 C 5 py Ryd( 3p) 0.00519 1.11236 69 C 5 pz Val( 2p) 0.99843 -0.09663 70 C 5 pz Ryd( 3p) 0.00061 0.62620 71 C 5 dxy Ryd( 3d) 0.00063 2.47293 72 C 5 dxz Ryd( 3d) 0.00051 1.95119 73 C 5 dyz Ryd( 3d) 0.00031 1.90824 74 C 5 dx2y2 Ryd( 3d) 0.00074 2.56903 75 C 5 dz2 Ryd( 3d) 0.00037 2.35777 76 C 6 S Cor( 1S) 1.99910 -10.04019 77 C 6 S Val( 2S) 0.96398 -0.16543 78 C 6 S Ryd( 3S) 0.00055 1.21884 79 C 6 S Ryd( 4S) 0.00003 4.03377 80 C 6 px Val( 2p) 1.18393 -0.04628 81 C 6 px Ryd( 3p) 0.00512 1.07721 82 C 6 py Val( 2p) 1.07982 -0.03148 83 C 6 py Ryd( 3p) 0.00445 0.74623 84 C 6 pz Val( 2p) 0.99847 -0.09665 85 C 6 pz Ryd( 3p) 0.00061 0.62617 86 C 6 dxy Ryd( 3d) 0.00067 2.50867 87 C 6 dxz Ryd( 3d) 0.00032 1.91199 88 C 6 dyz Ryd( 3d) 0.00049 1.94742 89 C 6 dx2y2 Ryd( 3d) 0.00070 2.53325 90 C 6 dz2 Ryd( 3d) 0.00037 2.35780 91 H 7 S Val( 1S) 0.76003 0.09829 92 H 7 S Ryd( 2S) 0.00083 0.57220 93 H 7 px Ryd( 2p) 0.00027 2.82511 94 H 7 py Ryd( 2p) 0.00021 2.74529 95 H 7 pz Ryd( 2p) 0.00012 2.23656 96 H 8 S Val( 1S) 0.76005 0.09827 97 H 8 S Ryd( 2S) 0.00083 0.57224 98 H 8 px Ryd( 2p) 0.00007 2.55626 99 H 8 py Ryd( 2p) 0.00041 3.01412 100 H 8 pz Ryd( 2p) 0.00012 2.23656 101 H 9 S Val( 1S) 0.76000 0.09830 102 H 9 S Ryd( 2S) 0.00083 0.57217 103 H 9 px Ryd( 2p) 0.00038 2.97417 104 H 9 py Ryd( 2p) 0.00010 2.59624 105 H 9 pz Ryd( 2p) 0.00012 2.23656 106 H 10 S Val( 1S) 0.76003 0.09830 107 H 10 S Ryd( 2S) 0.00083 0.57220 108 H 10 px Ryd( 2p) 0.00027 2.82524 109 H 10 py Ryd( 2p) 0.00021 2.74518 110 H 10 pz Ryd( 2p) 0.00012 2.23657 111 H 11 S Val( 1S) 0.76005 0.09828 112 H 11 S Ryd( 2S) 0.00083 0.57224 113 H 11 px Ryd( 2p) 0.00007 2.55631 114 H 11 py Ryd( 2p) 0.00041 3.01410 115 H 11 pz Ryd( 2p) 0.00012 2.23656 116 H 12 S Val( 1S) 0.76000 0.09830 117 H 12 S Ryd( 2S) 0.00083 0.57217 118 H 12 px Ryd( 2p) 0.00038 2.97408 119 H 12 py Ryd( 2p) 0.00010 2.59631 120 H 12 pz Ryd( 2p) 0.00012 2.23656 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 -0.23849 1.99910 4.22607 0.01331 6.23849 C 3 -0.23861 1.99910 4.22620 0.01331 6.23861 C 4 -0.23851 1.99910 4.22610 0.01331 6.23851 C 5 -0.23847 1.99910 4.22606 0.01331 6.23847 C 6 -0.23862 1.99910 4.22621 0.01331 6.23862 H 7 0.23853 0.00000 0.76003 0.00144 0.76147 H 8 0.23852 0.00000 0.76005 0.00144 0.76148 H 9 0.23857 0.00000 0.76000 0.00144 0.76143 H 10 0.23853 0.00000 0.76003 0.00144 0.76147 H 11 0.23852 0.00000 0.76005 0.00144 0.76148 H 12 0.23857 0.00000 0.76000 0.00144 0.76143 ======================================================================= * Total * 0.00000 11.99462 29.91690 0.08848 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91690 ( 99.7230% of 30) Natural Minimal Basis 41.91152 ( 99.7893% of 42) Natural Rydberg Basis 0.08848 ( 0.2107% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) 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 38.77571 3.22429 6 12 0 3 3 3 0.44 2(2) 1.90 38.77571 3.22429 6 12 0 3 3 3 0.44 3(1) 1.80 38.77571 3.22429 6 12 0 3 3 3 0.44 4(2) 1.80 38.77571 3.22429 6 12 0 3 3 3 0.44 5(1) 1.70 38.77571 3.22429 6 12 0 3 3 3 0.44 6(2) 1.70 38.77571 3.22429 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 40.10803 1.89197 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 40.10803 1.89197 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. (1.98097) 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 -0.7497 -0.0047 -0.2903 -0.0354 -0.0001 0.0000 0.0093 0.0000 0.0000 0.0137 -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 0.7636 0.0261 0.2516 -0.0244 0.0000 0.0000 0.0117 0.0000 0.0000 0.0118 -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 0.1639 0.0341 0.7870 0.0104 0.0000 0.0000 0.0044 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 -0.1233 0.0283 -0.7944 -0.0218 0.0000 0.0000 0.0072 0.0000 0.0000 -0.0149 -0.0109 3. (1.66535) 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 -0.0067 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 -0.0127 -0.0148 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 0.6397 -0.0111 -0.5426 0.0094 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0027 -0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0174 0.0147 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 -0.6263 -0.0330 0.5040 -0.0136 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0012 -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 0.5997 -0.0081 -0.5354 -0.0348 -0.0001 0.0000 -0.0160 0.0000 0.0000 0.0042 -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 -0.0064 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 -0.0033 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 0.1499 -0.0026 0.8254 -0.0144 0.0000 0.0000 -0.0058 0.0000 0.0000 0.0156 0.0105 ( 37.96%) 0.6162* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0041 -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 0.1234 -0.0283 0.7945 0.0217 0.0000 0.0000 0.0072 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 -0.1639 -0.0341 -0.7871 -0.0104 0.0000 0.0000 0.0044 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 0.7897 -0.0137 0.2828 -0.0049 -0.0001 0.0000 -0.0106 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 -0.0214 -0.0077 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 0.7497 0.0047 0.2903 0.0354 -0.0001 0.0000 0.0093 0.0000 0.0000 0.0137 -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 -0.7635 -0.0261 -0.2516 0.0244 0.0000 0.0000 0.0117 0.0000 0.0000 0.0118 -0.0109 11. (1.66530) 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 0.0192 -0.0036 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 -0.0150 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 0.6398 -0.0111 -0.5425 0.0094 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0027 0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0174 0.0147 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 0.6263 0.0330 -0.5041 0.0136 0.0001 0.0000 -0.0165 0.0000 0.0000 0.0012 -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 -0.5998 0.0081 0.5354 0.0348 -0.0001 0.0000 -0.0160 0.0000 0.0000 0.0042 -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 0.1500 -0.0026 0.8253 -0.0144 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0156 -0.0105 ( 37.96%) 0.6162* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0041 -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 0.7897 -0.0137 0.2829 -0.0049 0.0000 0.0000 0.0106 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 -0.0214 -0.0077 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%)d16.26( 7.03%) 0.0000 -0.0135 0.0633 0.0115 0.0230 0.7330 -0.0195 -0.6222 0.0000 0.0000 0.2599 0.0000 0.0000 -0.0431 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 0.0255 -0.6414 0.0301 -0.7558 0.0000 -0.0002 -0.0209 0.0000 0.0000 -0.1244 -0.0001 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.56%)d63.02( 98.44%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1247 -0.0001 0.6072 0.7846 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.26%)d 0.15( 12.74%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0081 0.9341 0.0000 -0.3383 0.1135 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1068 -0.0153 -0.0130 0.0130 0.0111 0.0000 0.0000 -0.1764 -0.0002 -0.0002 0.0300 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%)d12.79( 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. (0.00483) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.22( 7.03%) 0.0000 -0.0135 0.0634 0.0116 -0.0054 -0.1714 -0.0297 -0.9461 0.0000 0.0001 -0.0927 0.0000 0.0000 0.2466 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 0.0003 0.0000 -0.0388 0.9753 0.0071 -0.1768 0.0000 -0.0001 -0.1180 0.0000 0.0000 -0.0447 -0.0001 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.61%)d61.11( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1266 0.0001 -0.9670 0.2210 0.0000 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 0.0000 -0.0081 -0.9339 0.0000 -0.1912 -0.3020 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 0.0027 0.0197 0.0170 0.0000 0.0001 0.0630 0.0002 0.0001 -0.1673 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( 55.13%)p 0.01( 0.29%)d 0.81( 44.58%) 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( 41.14%)p 0.00( 0.03%)d 1.43( 58.83%) 42. (0.00483) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.30( 7.04%) 0.0000 -0.0135 0.0633 0.0116 -0.0284 -0.9052 -0.0102 -0.3240 0.0000 0.0000 -0.1674 0.0000 0.0000 -0.2036 0.0306 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 0.0133 -0.3341 -0.0371 0.9332 0.0000 0.0001 -0.0974 0.0000 0.0000 0.0802 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.65%)d59.74( 98.35%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1280 0.0001 -0.3763 0.9176 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.18%)d 0.15( 12.82%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0081 0.9336 0.0000 0.2663 0.2394 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 0.0188 0.0161 0.0067 0.0054 0.0000 -0.0001 0.1138 0.0000 -0.0002 0.1380 0.0361 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( 55.13%)p 0.01( 0.29%)d 0.81( 44.58%) 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( 11.22%)d 7.92( 88.78%) 51. (0.00001) RY*(10) C 3 s( 32.74%)p 0.02( 0.65%)d 2.03( 66.61%) 52. (0.00483) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.26( 7.03%) 0.0000 -0.0135 0.0633 0.0115 -0.0230 -0.7333 0.0195 0.6219 0.0000 0.0000 0.2599 0.0000 0.0000 -0.0431 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 0.0255 -0.6411 0.0301 -0.7560 0.0000 0.0002 0.0206 0.0000 0.0000 0.1245 0.0001 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.65%)d59.52( 98.35%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1283 -0.0001 -0.6750 -0.7266 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0081 -0.9336 0.0000 -0.1649 0.3179 -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 0.9770 0.1068 0.0153 0.0132 -0.0129 -0.0109 0.0000 0.0001 -0.1765 0.0002 0.0002 0.0291 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( 55.09%)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%)d12.66( 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%)d16.22( 7.03%) 0.0000 -0.0135 0.0634 0.0116 0.0054 0.1718 0.0297 0.9460 0.0000 0.0000 -0.0927 0.0000 0.0000 0.2466 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 0.0001 0.0000 -0.0388 0.9753 0.0070 -0.1771 0.0000 0.0001 0.1181 0.0000 0.0000 0.0444 0.0001 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.61%)d60.94( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1268 0.0001 0.9829 -0.1332 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 0.0730 -0.3500 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 -0.0036 -0.0031 -0.0197 -0.0169 0.0000 0.0001 0.0620 -0.0001 0.0000 -0.1677 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( 55.13%)p 0.01( 0.29%)d 0.81( 44.58%) 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( 41.14%)p 0.00( 0.03%)d 1.43( 58.83%) 72. (0.00483) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.30( 7.04%) 0.0000 -0.0135 0.0633 0.0116 0.0284 0.9050 0.0101 0.3244 0.0000 0.0000 -0.1674 0.0000 0.0000 -0.2036 0.0306 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 0.0133 -0.3344 -0.0371 0.9331 0.0000 -0.0001 0.0976 0.0000 0.0000 -0.0800 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.56%)d63.05( 98.44%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1247 0.0001 0.2926 -0.9480 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.26%)d 0.15( 12.74%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0081 0.9341 0.0000 -0.3567 0.0127 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 -0.0068 -0.0057 0.0000 0.0000 0.1130 0.0000 0.0001 0.1387 0.0361 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( 55.13%)p 0.01( 0.29%)d 0.81( 44.58%) 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( 11.22%)d 7.92( 88.78%) 81. (0.00001) RY*(10) C 6 s( 32.74%)p 0.02( 0.65%)d 2.03( 66.61%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0061 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 0.0074 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 -0.0051 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 0.7497 0.0047 0.2903 0.0354 0.0001 0.0000 -0.0093 0.0000 0.0000 -0.0137 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 -0.7636 -0.0261 -0.2516 0.0244 0.0000 0.0000 -0.0117 0.0000 0.0000 -0.0118 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 0.1639 0.0341 0.7870 0.0104 0.0000 0.0000 0.0044 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 -0.1233 0.0283 -0.7944 -0.0218 0.0000 0.0000 0.0072 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 -0.0067 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 -0.0127 -0.0148 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 -0.6397 0.0111 0.5426 -0.0094 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0027 0.0105 ( 62.04%) -0.7876* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0174 -0.0147 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 -0.6263 -0.0330 0.5040 -0.0136 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0012 -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 0.5997 -0.0081 -0.5354 -0.0348 -0.0001 0.0000 -0.0160 0.0000 0.0000 0.0042 -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 -0.0033 0.0000 0.0000 112. (0.01225) BD*( 1) C 2 - H 8 ( 37.96%) 0.6162* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.1499 0.0026 -0.8254 0.0144 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0156 -0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0041 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 -0.1234 0.0283 -0.7945 -0.0217 0.0000 0.0000 -0.0072 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 0.1639 0.0341 0.7871 0.0104 0.0000 0.0000 -0.0044 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 -0.7897 0.0137 -0.2828 0.0049 0.0001 0.0000 0.0106 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 0.0214 0.0077 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 -0.7497 -0.0047 -0.2903 -0.0354 0.0001 0.0000 -0.0093 0.0000 0.0000 -0.0137 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 0.7635 0.0261 0.2516 -0.0244 0.0000 0.0000 -0.0117 0.0000 0.0000 -0.0118 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 -0.0192 0.0036 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 0.0150 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 -0.6398 0.0111 0.5425 -0.0094 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0027 -0.0105 ( 62.04%) -0.7876* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0174 -0.0147 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 0.6263 0.0330 -0.5041 0.0136 0.0001 0.0000 -0.0165 0.0000 0.0000 0.0012 -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 -0.5998 0.0081 0.5354 0.0348 -0.0001 0.0000 -0.0160 0.0000 0.0000 0.0042 -0.0109 119. (0.01225) BD*( 1) C 5 - H 11 ( 37.96%) 0.6162* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.1500 0.0026 -0.8253 0.0144 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0156 0.0105 ( 62.04%) -0.7876* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0041 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 -0.7897 0.0137 -0.2829 0.0049 0.0000 0.0000 -0.0106 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 0.0214 0.0077 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 90.0 199.7 90.0 203.4 3.6 90.0 16.1 3.6 2. BD ( 1) C 1 - C 6 90.0 79.7 90.0 76.1 3.7 90.0 263.4 3.7 3. BD ( 2) C 1 - C 6 90.0 79.7 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 139.7 90.0 143.4 3.6 90.0 316.1 3.7 6. BD ( 2) C 2 - C 3 90.0 139.7 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 79.7 90.0 83.4 3.7 90.0 256.1 3.6 10. BD ( 1) C 4 - C 5 90.0 19.7 90.0 23.4 3.7 90.0 196.1 3.6 11. BD ( 2) C 4 - C 5 90.0 19.7 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 319.7 90.0 323.4 3.6 90.0 136.1 3.6 108. BD*( 2) C 1 - C 6 90.0 79.7 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 139.7 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 19.7 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.72 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 0.032 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 0.72 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 0.71 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 0.72 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.67 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.67 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.67 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.67 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.67 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.67 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.71 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.71 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.70 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 1.98097 -0.68183 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 -0.68200 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 1.66535 -0.23795 116(v),111(v),65(v),35(v) 4. BD ( 1) C 1 - H 7 1.98305 -0.51235 118(v),110(v),32(v),72(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68202 106(g),113(g),117(v),109(v) 53(v),23(v),114(g),112(g) 22(v),52(v) 6. BD ( 2) C 2 - C 3 1.66533 -0.23794 116(v),108(v),55(v),25(v) 7. BD ( 1) C 2 - H 8 1.98305 -0.51232 113(v),107(v),22(v),42(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98096 -0.68184 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 -0.68199 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 1.66530 -0.23793 111(v),108(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98305 -0.51235 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98096 -0.68187 115(g),107(g),109(v),117(v) 23(v),53(v),120(g),119(g) 52(v),22(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51232 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 -10.04058 73(v),33(v),110(v),118(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04055 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 -10.04054 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),115(v),106(v) 109(v),119(v) 22. RY*( 1) C 1 0.00483 1.27867 23. RY*( 2) C 1 0.00273 0.71506 24. RY*( 3) C 1 0.00061 1.93111 25. RY*( 4) C 1 0.00040 0.76486 26. RY*( 5) C 1 0.00023 1.11038 27. RY*( 6) C 1 0.00010 2.42555 28. RY*( 7) C 1 0.00005 3.50281 29. RY*( 8) C 1 0.00001 2.43643 30. RY*( 9) C 1 0.00000 1.79047 31. RY*( 10) C 1 0.00001 2.98794 32. RY*( 1) C 2 0.00483 1.27870 33. RY*( 2) C 2 0.00273 0.71512 34. RY*( 3) C 2 0.00061 1.93051 35. RY*( 4) C 2 0.00040 0.76547 36. RY*( 5) C 2 0.00023 1.11005 37. RY*( 6) C 2 0.00010 2.42552 38. RY*( 7) C 2 0.00005 3.50361 39. RY*( 8) C 2 0.00001 2.43654 40. RY*( 9) C 2 0.00000 1.79051 41. RY*( 10) C 2 0.00001 2.98745 42. RY*( 1) C 3 0.00483 1.27875 43. RY*( 2) C 3 0.00273 0.71506 44. RY*( 3) C 3 0.00061 1.92997 45. RY*( 4) C 3 0.00040 0.76603 46. RY*( 5) C 3 0.00023 1.11031 47. RY*( 6) C 3 0.00010 2.42558 48. RY*( 7) C 3 0.00005 3.50343 49. RY*( 8) C 3 0.00001 2.57120 50. RY*( 9) C 3 0.00000 1.79044 51. RY*( 10) C 3 0.00001 2.85249 52. RY*( 1) C 4 0.00483 1.27867 53. RY*( 2) C 4 0.00273 0.71507 54. RY*( 3) C 4 0.00061 1.92990 55. RY*( 4) C 4 0.00040 0.76608 56. RY*( 5) C 4 0.00023 1.11039 57. RY*( 6) C 4 0.00010 2.42557 58. RY*( 7) C 4 0.00005 3.50279 59. RY*( 8) C 4 0.00001 2.43750 60. RY*( 9) C 4 0.00000 1.79048 61. RY*( 10) C 4 0.00001 2.98692 62. RY*( 1) C 5 0.00483 1.27870 63. RY*( 2) C 5 0.00273 0.71512 64. RY*( 3) C 5 0.00061 1.93045 65. RY*( 4) C 5 0.00040 0.76553 66. RY*( 5) C 5 0.00023 1.11006 67. RY*( 6) C 5 0.00010 2.42552 68. RY*( 7) C 5 0.00005 3.50362 69. RY*( 8) C 5 0.00001 2.43655 70. RY*( 9) C 5 0.00000 1.79051 71. RY*( 10) C 5 0.00001 2.98743 72. RY*( 1) C 6 0.00483 1.27875 73. RY*( 2) C 6 0.00273 0.71506 74. RY*( 3) C 6 0.00061 1.93113 75. RY*( 4) C 6 0.00040 0.76488 76. RY*( 5) C 6 0.00023 1.11033 77. RY*( 6) C 6 0.00010 2.42558 78. RY*( 7) C 6 0.00005 3.50341 79. RY*( 8) C 6 0.00001 2.57121 80. RY*( 9) C 6 0.00000 1.79044 81. RY*( 10) C 6 0.00001 2.85248 82. RY*( 1) H 7 0.00083 0.57369 83. RY*( 2) H 7 0.00012 2.23656 84. RY*( 3) H 7 0.00006 2.54065 85. RY*( 4) H 7 0.00001 3.02225 86. RY*( 1) H 8 0.00083 0.57375 87. RY*( 2) H 8 0.00012 2.23656 88. RY*( 3) H 8 0.00006 2.54067 89. RY*( 4) H 8 0.00001 3.02220 90. RY*( 1) H 9 0.00083 0.57366 91. RY*( 2) H 9 0.00012 2.23656 92. RY*( 3) H 9 0.00006 2.54066 93. RY*( 4) H 9 0.00001 3.02226 94. RY*( 1) H 10 0.00083 0.57369 95. RY*( 2) H 10 0.00012 2.23657 96. RY*( 3) H 10 0.00006 2.54066 97. RY*( 4) H 10 0.00001 3.02226 98. RY*( 1) H 11 0.00083 0.57375 99. RY*( 2) H 11 0.00012 2.23656 100. RY*( 3) H 11 0.00006 2.54067 101. RY*( 4) H 11 0.00001 3.02222 102. RY*( 1) H 12 0.00083 0.57366 103. RY*( 2) H 12 0.00012 2.23656 104. RY*( 3) H 12 0.00006 2.54065 105. RY*( 4) H 12 0.00001 3.02224 106. BD*( 1) C 1 - C 2 0.01576 0.58805 107. BD*( 1) C 1 - C 6 0.01576 0.58830 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),35(g),45(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 0.48659 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 0.48660 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-UNK|SP|RB3LYP|6-31G(d,p)|C6H6|PCUSER|10-Mar-2011|0||# rb3lyp/ 6-31g(d,p) pop=nbo geom=connectivity||mo analysis||0,1|C,0,1.06499722, -0.90288226,-0.00000476|C,0,-0.2495613,-1.37362039,-0.00006719|C,0,-1. 31446169,-0.47084673,0.00005519|C,0,-1.06492089,0.90297163,-0.00000751 |C,0,0.2494456,1.37363851,-0.00006059|C,0,1.31450202,0.47074083,0.0000 5618|H,0,1.89326189,-1.60537377,0.00006561|H,0,-0.44349001,-2.44224426 ,-0.00007653|H,0,-2.3369348,-0.83697812,0.0001472|H,0,-1.89335775,1.60 525019,-0.00000923|H,0,0.44362283,2.44221099,-0.00001465|H,0,2.3368921 4,0.83712544,0.00005973||Version=IA32W-G03RevE.01|State=1-A|HF=-232.25 81955|RMSD=2.943e-006|Thermal=0.|Dipole=-0.0000328,0.0000446,0.0000409 |PG=C01 [X(C6H6)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 10 13:12:26 2011.