Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71758/Gau-4454.inp -scrdir=/home/scan-user-1/run/71758/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4455. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 8-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3811017.cx1b/rwf ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=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_POP_AVC --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.37528 0.55442 0.00006 C 1.02104 0.55435 0.00047 C 1.71924 1.76347 -0.00002 C 1.02111 2.97276 -0.00105 C -0.37512 2.97282 -0.00151 C -1.07336 1.76362 -0.00092 H -0.91848 -0.38641 0.00049 H 1.56413 -0.38654 0.00125 H 2.80562 1.7635 0.00034 H 1.56443 3.91351 -0.00147 H -0.91833 3.91364 -0.00229 H -2.15974 1.76373 -0.00125 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375284 0.554417 0.000057 2 6 0 1.021042 0.554351 0.000469 3 6 0 1.719239 1.763471 -0.000022 4 6 0 1.021111 2.972755 -0.001052 5 6 0 -0.375118 2.972820 -0.001513 6 6 0 -1.073363 1.763615 -0.000918 7 1 0 -0.918476 -0.386412 0.000493 8 1 0 1.564133 -0.386539 0.001252 9 1 0 2.805617 1.763495 0.000335 10 1 0 1.564427 3.913512 -0.001473 11 1 0 -0.918329 3.913642 -0.002291 12 1 0 -2.159741 1.763734 -0.001249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396326 0.000000 3 C 2.418437 1.396227 0.000000 4 C 2.792540 2.418404 1.396335 0.000000 5 C 2.418404 2.792536 2.418441 1.396228 0.000000 6 C 1.396236 2.418440 2.792602 2.418437 1.396325 7 H 1.086378 2.155636 3.402872 3.878918 3.402894 8 H 2.155630 1.086381 2.155599 3.402901 3.878917 9 H 3.402940 2.155629 1.086378 2.155638 3.402873 10 H 3.878918 3.402827 2.155608 1.086378 2.155629 11 H 3.402836 3.878918 3.402940 2.155620 1.086382 12 H 2.155629 3.402938 3.878979 3.402873 2.155636 6 7 8 9 10 6 C 0.000000 7 H 2.155600 0.000000 8 H 3.402875 2.482609 0.000000 9 H 3.878980 4.300113 2.482727 0.000000 10 H 3.402939 4.965296 4.300052 2.482565 0.000000 11 H 2.155609 4.300055 4.965299 4.300106 2.482756 12 H 1.086378 2.482714 4.300107 4.965358 4.300113 11 12 11 H 0.000000 12 H 2.482581 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6899695 5.6897558 2.8449313 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2461409699 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. Symmetry not used in FoFCou. 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=27462124. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258212316 A.U. after 11 cycles Convg = 0.5382D-08 -V/T = 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18799 -10.18773 -10.18773 -10.18718 -10.18717 Alpha occ. eigenvalues -- -10.18691 -0.84674 -0.74002 -0.74001 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45815 -0.43853 -0.41653 Alpha occ. eigenvalues -- -0.41652 -0.35997 -0.33960 -0.33959 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00265 0.00265 0.09107 0.14508 0.14508 Alpha virt. eigenvalues -- 0.16185 0.18179 0.18180 0.19063 0.30067 Alpha virt. eigenvalues -- 0.30067 0.31816 0.31818 0.46727 0.52698 Alpha virt. eigenvalues -- 0.54820 0.55037 0.56107 0.59186 0.60118 Alpha virt. eigenvalues -- 0.60119 0.60152 0.60155 0.62463 0.62464 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81971 0.81971 Alpha virt. eigenvalues -- 0.82615 0.84413 0.84414 0.92447 0.93696 Alpha virt. eigenvalues -- 0.93697 0.95836 1.07891 1.07893 1.12955 Alpha virt. eigenvalues -- 1.12958 1.20169 1.26172 1.30041 1.40667 Alpha virt. eigenvalues -- 1.40668 1.42835 1.42836 1.43144 1.43145 Alpha virt. eigenvalues -- 1.74987 1.75780 1.81457 1.88188 1.92331 Alpha virt. eigenvalues -- 1.92334 1.96905 1.96906 1.97799 1.97800 Alpha virt. eigenvalues -- 2.02383 2.07408 2.07408 2.29641 2.29642 Alpha virt. eigenvalues -- 2.35629 2.35632 2.36672 2.41071 2.41468 Alpha virt. eigenvalues -- 2.41470 2.44334 2.44335 2.49442 2.49443 Alpha virt. eigenvalues -- 2.52552 2.59356 2.59998 2.59999 2.65771 Alpha virt. eigenvalues -- 2.77146 2.81106 2.81109 3.04873 3.04875 Alpha virt. eigenvalues -- 3.19229 3.23455 3.24744 3.24745 3.39407 Alpha virt. eigenvalues -- 3.50851 3.50853 3.95218 4.13040 4.16189 Alpha virt. eigenvalues -- 4.16189 4.43897 4.43897 4.83059 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18799 -10.18773 -10.18773 -10.18718 -10.18717 1 1 C 1S 0.40476 -0.30791 -0.48309 -0.31505 -0.47923 2 2S 0.01972 -0.01526 -0.02394 -0.01585 -0.02411 3 2PX -0.00007 -0.00022 0.00014 0.00012 -0.00019 4 2PY -0.00012 0.00013 -0.00008 -0.00018 -0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 0.00309 0.00488 0.00633 0.00965 7 3PX 0.00017 0.00121 -0.00051 -0.00036 0.00179 8 3PY 0.00030 -0.00044 0.00073 0.00185 0.00148 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00399 0.00294 0.00467 0.00286 0.00416 11 4YY -0.00394 0.00297 0.00459 0.00271 0.00430 12 4ZZ -0.00406 0.00299 0.00469 0.00299 0.00454 13 4XY 0.00006 -0.00005 -0.00003 0.00008 0.00000 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 0.40462 0.26372 -0.50841 -0.25881 0.51195 17 2S 0.01972 0.01307 -0.02519 -0.01302 0.02576 18 2PX 0.00007 -0.00023 -0.00012 -0.00014 -0.00017 19 2PY -0.00012 -0.00013 -0.00007 -0.00017 0.00009 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00253 -0.00264 0.00513 0.00520 -0.01030 22 3PX -0.00017 0.00125 0.00041 0.00056 0.00174 23 3PY 0.00030 0.00050 0.00068 0.00167 -0.00168 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00399 -0.00251 0.00491 0.00237 -0.00446 26 4YY -0.00394 -0.00255 0.00484 0.00220 -0.00458 27 4ZZ -0.00406 -0.00256 0.00494 0.00245 -0.00485 28 4XY -0.00006 -0.00004 0.00003 -0.00008 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40597 0.57310 -0.02581 0.57179 -0.03253 32 2S 0.01978 0.02840 -0.00128 0.02877 -0.00164 33 2PX 0.00014 0.00000 0.00000 -0.00018 0.00001 34 2PY 0.00000 -0.00001 -0.00030 0.00001 0.00023 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00256 -0.00581 0.00027 -0.01152 0.00065 37 3PX -0.00034 0.00045 -0.00002 0.00259 -0.00015 38 3PY 0.00000 0.00007 0.00150 -0.00008 -0.00148 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00392 -0.00544 0.00024 -0.00509 0.00029 41 4YY -0.00403 -0.00554 0.00025 -0.00501 0.00029 42 4ZZ -0.00407 -0.00557 0.00025 -0.00542 0.00031 43 4XY 0.00000 0.00000 0.00004 -0.00001 -0.00014 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 0.40483 0.30762 0.48321 -0.31477 -0.47949 47 2S 0.01973 0.01524 0.02395 -0.01584 -0.02412 48 2PX 0.00007 -0.00022 0.00014 -0.00012 0.00019 49 2PY 0.00012 0.00013 -0.00008 0.00018 0.00007 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 -0.00308 -0.00488 0.00633 0.00965 52 3PX -0.00017 0.00121 -0.00051 0.00036 -0.00179 53 3PY -0.00030 -0.00044 0.00073 -0.00185 -0.00148 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00399 -0.00293 -0.00467 0.00285 0.00416 56 4YY -0.00394 -0.00296 -0.00459 0.00270 0.00431 57 4ZZ -0.00406 -0.00299 -0.00469 0.00298 0.00454 58 4XY 0.00006 0.00005 0.00003 0.00008 0.00000 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 0.40470 -0.26347 0.50854 -0.25844 0.51212 62 2S 0.01972 -0.01306 0.02520 -0.01300 0.02576 63 2PX -0.00007 -0.00023 -0.00012 0.00014 0.00017 64 2PY 0.00012 -0.00013 -0.00007 0.00017 -0.00009 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00253 0.00264 -0.00513 0.00520 -0.01031 67 3PX 0.00017 0.00125 0.00041 -0.00056 -0.00174 68 3PY -0.00030 0.00050 0.00068 -0.00167 0.00168 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00399 0.00251 -0.00491 0.00236 -0.00446 71 4YY -0.00394 0.00254 -0.00484 0.00220 -0.00458 72 4ZZ -0.00406 0.00256 -0.00494 0.00245 -0.00485 73 4XY -0.00006 0.00004 -0.00003 -0.00008 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40594 -0.57309 0.02537 0.57183 -0.03229 77 2S 0.01978 -0.02840 0.00126 0.02877 -0.00162 78 2PX -0.00014 0.00000 0.00000 0.00018 -0.00001 79 2PY 0.00000 -0.00001 -0.00030 -0.00001 -0.00023 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00256 0.00581 -0.00026 -0.01152 0.00065 82 3PX 0.00034 0.00045 -0.00002 -0.00259 0.00015 83 3PY 0.00000 0.00007 0.00150 0.00008 0.00148 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00392 0.00544 -0.00024 -0.00509 0.00029 86 4YY -0.00403 0.00554 -0.00025 -0.00501 0.00028 87 4ZZ -0.00407 0.00557 -0.00025 -0.00542 0.00031 88 4XY 0.00000 0.00000 -0.00004 -0.00001 -0.00014 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00020 0.00016 0.00025 0.00017 0.00025 92 2S 0.00089 -0.00046 -0.00071 -0.00027 -0.00041 93 3PX -0.00002 0.00004 0.00004 0.00008 0.00007 94 3PY -0.00003 0.00004 0.00008 0.00008 0.00015 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00020 -0.00013 0.00026 0.00014 -0.00027 97 2S 0.00089 0.00039 -0.00075 -0.00022 0.00044 98 3PX 0.00002 0.00003 -0.00004 -0.00007 0.00008 99 3PY -0.00003 -0.00004 0.00009 0.00006 -0.00016 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00020 -0.00029 0.00001 -0.00030 0.00002 102 2S 0.00089 0.00084 -0.00004 0.00049 -0.00003 103 3PX 0.00003 0.00011 0.00000 0.00020 -0.00001 104 3PY 0.00000 0.00000 0.00001 0.00000 0.00003 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00020 -0.00016 -0.00025 0.00017 0.00025 107 2S 0.00089 0.00046 0.00071 -0.00027 -0.00041 108 3PX 0.00002 0.00004 0.00004 -0.00008 -0.00007 109 3PY 0.00003 0.00004 0.00008 -0.00008 -0.00015 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00020 0.00013 -0.00026 0.00014 -0.00027 112 2S 0.00089 -0.00039 0.00075 -0.00022 0.00044 113 3PX -0.00002 0.00003 -0.00004 0.00007 -0.00008 114 3PY 0.00003 -0.00004 0.00009 -0.00006 0.00016 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00020 0.00029 -0.00001 -0.00030 0.00002 117 2S 0.00089 -0.00084 0.00004 0.00049 -0.00003 118 3PX -0.00003 0.00011 0.00000 -0.00020 0.00001 119 3PY 0.00000 0.00000 0.00001 0.00000 -0.00003 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18691 -0.84674 -0.74002 -0.74001 -0.59736 1 1 C 1S -0.40593 -0.09417 0.04247 0.12405 -0.09157 2 2S -0.02101 0.18014 -0.08371 -0.24452 0.18945 3 2PX -0.00011 0.03118 0.09032 -0.04398 0.05089 4 2PY -0.00019 0.05402 -0.06141 -0.00165 -0.09852 5 2PZ 0.00000 -0.00002 0.00007 -0.00001 0.00008 6 3S 0.02014 0.11183 -0.06207 -0.18130 0.14697 7 3PX 0.00423 0.00434 0.01392 -0.00275 -0.00005 8 3PY 0.00732 0.00751 -0.00661 0.00575 -0.04749 9 3PZ 0.00000 0.00000 0.00001 0.00000 0.00003 10 4XX 0.00334 0.00237 0.00764 -0.00352 -0.00212 11 4YY 0.00338 0.00092 -0.00708 0.00514 -0.00695 12 4ZZ 0.00364 -0.01068 0.00419 0.01225 -0.00731 13 4XY 0.00004 -0.00145 0.00638 0.00143 0.00415 14 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 15 4YZ 0.00000 -0.00001 0.00001 0.00001 0.00000 16 2 C 1S 0.40609 -0.09417 -0.08622 0.09879 0.00532 17 2S 0.02102 0.18014 0.16994 -0.19473 -0.01101 18 2PX -0.00011 -0.03118 0.06700 0.07486 -0.17935 19 2PY 0.00019 0.05402 0.05747 0.02169 -0.09952 20 2PZ 0.00000 -0.00004 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115 111 11 H 1S 0.22178 112 2S 0.12067 0.17050 113 3PX 0.00000 0.00000 0.00023 114 3PY 0.00000 0.00000 0.00000 0.00043 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 -0.00001 -0.00004 0.00000 118 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00004 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 0.22178 117 2S 0.12067 0.17049 118 3PX 0.00000 0.00000 0.00054 119 3PY 0.00000 0.00000 0.00000 0.00013 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71313 3 2PX 0.75736 4 2PY 0.74944 5 2PZ 0.56284 6 3S 0.50824 7 3PX 0.17716 8 3PY 0.20215 9 3PZ 0.42622 10 4XX -0.00044 11 4YY -0.00025 12 4ZZ -0.02442 13 4XY 0.01291 14 4XZ 0.00510 15 4YZ 0.00310 16 2 C 1S 1.99192 17 2S 0.71313 18 2PX 0.75736 19 2PY 0.74944 20 2PZ 0.56284 21 3S 0.50824 22 3PX 0.17715 23 3PY 0.20215 24 3PZ 0.42622 25 4XX -0.00044 26 4YY -0.00025 27 4ZZ -0.02442 28 4XY 0.01291 29 4XZ 0.00510 30 4YZ 0.00310 31 3 C 1S 1.99192 32 2S 0.71313 33 2PX 0.74546 34 2PY 0.76135 35 2PZ 0.56282 36 3S 0.50823 37 3PX 0.21464 38 3PY 0.16468 39 3PZ 0.42625 40 4XX 0.00086 41 4YY 0.00047 42 4ZZ -0.02442 43 4XY 0.01090 44 4XZ 0.00210 45 4YZ 0.00610 46 4 C 1S 1.99192 47 2S 0.71313 48 2PX 0.75739 49 2PY 0.74941 50 2PZ 0.56284 51 3S 0.50824 52 3PX 0.17714 53 3PY 0.20217 54 3PZ 0.42622 55 4XX -0.00044 56 4YY -0.00025 57 4ZZ -0.02442 58 4XY 0.01291 59 4XZ 0.00510 60 4YZ 0.00310 61 5 C 1S 1.99192 62 2S 0.71313 63 2PX 0.75739 64 2PY 0.74941 65 2PZ 0.56284 66 3S 0.50824 67 3PX 0.17713 68 3PY 0.20217 69 3PZ 0.42622 70 4XX -0.00044 71 4YY -0.00025 72 4ZZ -0.02442 73 4XY 0.01291 74 4XZ 0.00510 75 4YZ 0.00310 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.74546 79 2PY 0.76135 80 2PZ 0.56282 81 3S 0.50823 82 3PX 0.21464 83 3PY 0.16468 84 3PZ 0.42625 85 4XX 0.00086 86 4YY 0.00047 87 4ZZ -0.02442 88 4XY 0.01090 89 4XZ 0.00210 90 4YZ 0.00610 91 7 H 1S 0.53860 92 2S 0.36408 93 3PX 0.00350 94 3PY 0.00662 95 3PZ 0.00274 96 8 H 1S 0.53860 97 2S 0.36408 98 3PX 0.00350 99 3PY 0.00662 100 3PZ 0.00274 101 9 H 1S 0.53860 102 2S 0.36407 103 3PX 0.00818 104 3PY 0.00195 105 3PZ 0.00274 106 10 H 1S 0.53860 107 2S 0.36408 108 3PX 0.00350 109 3PY 0.00662 110 3PZ 0.00274 111 11 H 1S 0.53860 112 2S 0.36408 113 3PX 0.00350 114 3PY 0.00662 115 3PZ 0.00274 116 12 H 1S 0.53860 117 2S 0.36407 118 3PX 0.00818 119 3PY 0.00195 120 3PZ 0.00274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803272 0.549442 -0.035815 -0.040499 -0.035813 0.549533 2 C 0.549442 4.803267 0.549536 -0.035813 -0.040499 -0.035815 3 C -0.035815 0.549536 4.803287 0.549454 -0.035815 -0.040491 4 C -0.040499 -0.035813 0.549454 4.803273 0.549521 -0.035815 5 C -0.035813 -0.040499 -0.035815 0.549521 4.803267 0.549457 6 C 0.549533 -0.035815 -0.040491 -0.035815 0.549457 4.803286 7 H 0.368523 -0.042225 0.004824 0.000600 0.004824 -0.042224 8 H -0.042226 0.368523 -0.042225 0.004824 0.000600 0.004824 9 H 0.004823 -0.042222 0.368523 -0.042223 0.004823 0.000599 10 H 0.000600 0.004824 -0.042225 0.368523 -0.042224 0.004823 11 H 0.004824 0.000600 0.004823 -0.042225 0.368523 -0.042225 12 H -0.042222 0.004823 0.000599 0.004823 -0.042223 0.368523 7 8 9 10 11 12 1 C 0.368523 -0.042226 0.004823 0.000600 0.004824 -0.042222 2 C -0.042225 0.368523 -0.042222 0.004824 0.000600 0.004823 3 C 0.004824 -0.042225 0.368523 -0.042225 0.004823 0.000599 4 C 0.000600 0.004824 -0.042223 0.368523 -0.042225 0.004823 5 C 0.004824 0.000600 0.004823 -0.042224 0.368523 -0.042223 6 C -0.042224 0.004824 0.000599 0.004823 -0.042225 0.368523 7 H 0.634490 -0.006448 -0.000189 0.000015 -0.000189 -0.006447 8 H -0.006448 0.634491 -0.006447 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006447 0.634471 -0.006447 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006447 0.634490 -0.006448 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006448 0.634491 -0.006447 12 H -0.006447 -0.000189 0.000015 -0.000189 -0.006447 0.634470 Mulliken atomic charges: 1 1 C -0.084441 2 C -0.084440 3 C -0.084475 4 C -0.084441 5 C -0.084440 6 C -0.084474 7 H 0.084447 8 H 0.084447 9 H 0.084462 10 H 0.084447 11 H 0.084447 12 H 0.084462 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C 0.000007 3 C -0.000013 4 C 0.000006 5 C 0.000007 6 C -0.000013 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 940.2711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4729 YY= -31.4736 ZZ= -38.5345 XY= 0.0001 XZ= 0.0023 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3534 ZZ= -4.7075 XY= 0.0001 XZ= 0.0023 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.4914 YYY= -166.5192 ZZZ= 0.0573 XYY= -10.1638 XXY= -55.5032 XXZ= 0.0173 XZZ= -12.4442 YZZ= -67.9583 YYZ= -0.0004 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.4243 YYYY= -858.0715 ZZZZ= -39.9039 XXXY= -53.7718 XXXZ= -0.0124 YYYX= -53.7745 YYYZ= 0.0972 ZZZX= -0.0265 ZZZY= 0.1914 XXYY= -191.4068 XXZZ= -64.4458 YYZZ= -180.2743 XXYZ= 0.0491 YYXZ= -0.0023 ZZXY= -21.9463 N-N= 2.032461409699D+02 E-N=-9.438606517577D+02 KE= 2.299427386496D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187993 15.870337 2 O -10.187729 15.875492 3 O -10.187727 15.875491 4 O -10.187176 15.885373 5 O -10.187174 15.885373 6 O -10.186909 15.893488 7 O -0.846739 1.490384 8 O -0.740017 1.605362 9 O -0.740013 1.605366 10 O -0.597359 1.464461 11 O -0.597358 1.464447 12 O -0.517873 0.936640 13 O -0.458151 1.301739 14 O -0.438532 1.446421 15 O -0.416532 1.211799 16 O -0.416524 1.211814 17 O -0.359966 0.932306 18 O -0.339604 1.389979 19 O -0.339590 1.389985 20 O -0.246911 1.117540 21 O -0.246906 1.117574 22 V 0.002646 1.352478 23 V 0.002649 1.352473 24 V 0.091067 0.909062 25 V 0.145076 0.956992 26 V 0.145077 0.956990 27 V 0.161853 1.640332 28 V 0.181793 1.212785 29 V 0.181800 1.212781 30 V 0.190631 1.131972 31 V 0.300666 1.473129 32 V 0.300669 1.473135 33 V 0.318162 1.525545 34 V 0.318177 1.525547 35 V 0.467268 1.459014 36 V 0.526983 1.993679 37 V 0.548203 2.907504 38 V 0.550374 1.681239 39 V 0.561068 1.936159 40 V 0.591859 1.506339 41 V 0.601182 2.488577 42 V 0.601187 2.488598 43 V 0.601516 2.040131 44 V 0.601547 2.040096 45 V 0.624632 1.981821 46 V 0.624638 1.981854 47 V 0.667098 2.202962 48 V 0.667103 2.202950 49 V 0.742474 2.250190 50 V 0.819707 2.601347 51 V 0.819713 2.601314 52 V 0.826154 2.918887 53 V 0.844134 2.381299 54 V 0.844136 2.381311 55 V 0.924468 2.492918 56 V 0.936964 2.434243 57 V 0.936972 2.434292 58 V 0.958358 2.938985 59 V 1.078911 2.075189 60 V 1.078929 2.075209 61 V 1.129555 2.258383 62 V 1.129582 2.258392 63 V 1.201688 2.357842 64 V 1.261725 2.396425 65 V 1.300413 2.363382 66 V 1.406669 2.491260 67 V 1.406678 2.491267 68 V 1.428348 2.555527 69 V 1.428363 2.555541 70 V 1.431443 2.478779 71 V 1.431453 2.478771 72 V 1.749873 2.893735 73 V 1.757805 3.068556 74 V 1.814572 3.087747 75 V 1.881877 2.983379 76 V 1.923313 3.299076 77 V 1.923336 3.299097 78 V 1.969053 3.307562 79 V 1.969057 3.307550 80 V 1.977987 3.022481 81 V 1.978001 3.022497 82 V 2.023833 2.965960 83 V 2.074082 3.347314 84 V 2.074084 3.347361 85 V 2.296408 3.515391 86 V 2.296416 3.515363 87 V 2.356285 3.484200 88 V 2.356320 3.484206 89 V 2.366717 3.251429 90 V 2.410713 3.271777 91 V 2.414683 3.342516 92 V 2.414700 3.342581 93 V 2.443339 3.813428 94 V 2.443348 3.813405 95 V 2.494420 4.090890 96 V 2.494433 4.090925 97 V 2.525520 3.848360 98 V 2.593558 3.752840 99 V 2.599982 3.593930 100 V 2.599985 3.593931 101 V 2.657712 3.925966 102 V 2.771461 3.825868 103 V 2.811057 4.248991 104 V 2.811087 4.248985 105 V 3.048730 4.436800 106 V 3.048753 4.436886 107 V 3.192293 5.012532 108 V 3.234551 4.847689 109 V 3.247442 4.867544 110 V 3.247447 4.867529 111 V 3.394069 4.945661 112 V 3.508512 5.395812 113 V 3.508529 5.395842 114 V 3.952175 5.924264 115 V 4.130400 10.116358 116 V 4.161886 10.149595 117 V 4.161891 10.149588 118 V 4.438973 9.908872 119 V 4.438975 9.908856 120 V 4.830589 10.081638 Total kinetic energy from orbitals= 2.299427386496D+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_POP_AVC Storage needed: 43764 in NPA, 58119 in NBO (1703935184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04029 2 C 1 S Val( 2S) 0.96405 -0.16556 3 C 1 S Ryd( 3S) 0.00055 1.21826 4 C 1 S Ryd( 4S) 0.00003 4.03445 5 C 1 px Val( 2p) 1.09812 -0.03414 6 C 1 px Ryd( 3p) 0.00457 0.80453 7 C 1 py Val( 2p) 1.16554 -0.04376 8 C 1 py Ryd( 3p) 0.00500 1.01874 9 C 1 pz Val( 2p) 0.99845 -0.09667 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00072 2.55246 12 C 1 dxz Ryd( 3d) 0.00046 1.94103 13 C 1 dyz Ryd( 3d) 0.00035 1.91813 14 C 1 dx2y2 Ryd( 3d) 0.00065 2.48873 15 C 1 dz2 Ryd( 3d) 0.00037 2.35755 16 C 2 S Cor( 1S) 1.99910 -10.04028 17 C 2 S Val( 2S) 0.96405 -0.16556 18 C 2 S Ryd( 3S) 0.00055 1.21827 19 C 2 S Ryd( 4S) 0.00003 4.03444 20 C 2 px Val( 2p) 1.09811 -0.03414 21 C 2 px Ryd( 3p) 0.00457 0.80449 22 C 2 py Val( 2p) 1.16556 -0.04376 23 C 2 py Ryd( 3p) 0.00500 1.01878 24 C 2 pz Val( 2p) 0.99845 -0.09667 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00072 2.55243 27 C 2 dxz Ryd( 3d) 0.00046 1.94104 28 C 2 dyz Ryd( 3d) 0.00035 1.91813 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.48876 30 C 2 dz2 Ryd( 3d) 0.00037 2.35755 31 C 3 S Cor( 1S) 1.99910 -10.04029 32 C 3 S Val( 2S) 0.96405 -0.16556 33 C 3 S Ryd( 3S) 0.00055 1.21821 34 C 3 S Ryd( 4S) 0.00003 4.03451 35 C 3 px Val( 2p) 1.19924 -0.04857 36 C 3 px Ryd( 3p) 0.00522 1.12585 37 C 3 py Val( 2p) 1.06443 -0.02934 38 C 3 py Ryd( 3p) 0.00435 0.69740 39 C 3 pz Val( 2p) 0.99846 -0.09667 40 C 3 pz Ryd( 3p) 0.00061 0.62616 41 C 3 dxy Ryd( 3d) 0.00061 2.45687 42 C 3 dxz Ryd( 3d) 0.00030 1.90665 43 C 3 dyz Ryd( 3d) 0.00051 1.95252 44 C 3 dx2y2 Ryd( 3d) 0.00076 2.58431 45 C 3 dz2 Ryd( 3d) 0.00037 2.35755 46 C 4 S Cor( 1S) 1.99910 -10.04029 47 C 4 S Val( 2S) 0.96405 -0.16556 48 C 4 S Ryd( 3S) 0.00055 1.21826 49 C 4 S Ryd( 4S) 0.00003 4.03446 50 C 4 px Val( 2p) 1.09816 -0.03414 51 C 4 px Ryd( 3p) 0.00457 0.80460 52 C 4 py Val( 2p) 1.16550 -0.04375 53 C 4 py Ryd( 3p) 0.00500 1.01867 54 C 4 pz Val( 2p) 0.99845 -0.09667 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00072 2.55251 57 C 4 dxz Ryd( 3d) 0.00046 1.94108 58 C 4 dyz Ryd( 3d) 0.00035 1.91808 59 C 4 dx2y2 Ryd( 3d) 0.00065 2.48867 60 C 4 dz2 Ryd( 3d) 0.00037 2.35755 61 C 5 S Cor( 1S) 1.99910 -10.04029 62 C 5 S Val( 2S) 0.96405 -0.16556 63 C 5 S Ryd( 3S) 0.00055 1.21827 64 C 5 S Ryd( 4S) 0.00003 4.03445 65 C 5 px Val( 2p) 1.09815 -0.03414 66 C 5 px Ryd( 3p) 0.00457 0.80455 67 C 5 py Val( 2p) 1.16552 -0.04376 68 C 5 py Ryd( 3p) 0.00500 1.01872 69 C 5 pz Val( 2p) 0.99845 -0.09667 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00072 2.55249 72 C 5 dxz Ryd( 3d) 0.00046 1.94109 73 C 5 dyz Ryd( 3d) 0.00035 1.91808 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.48870 75 C 5 dz2 Ryd( 3d) 0.00037 2.35755 76 C 6 S Cor( 1S) 1.99910 -10.04029 77 C 6 S Val( 2S) 0.96405 -0.16556 78 C 6 S Ryd( 3S) 0.00055 1.21821 79 C 6 S Ryd( 4S) 0.00003 4.03451 80 C 6 px Val( 2p) 1.19924 -0.04857 81 C 6 px Ryd( 3p) 0.00522 1.12585 82 C 6 py Val( 2p) 1.06443 -0.02934 83 C 6 py Ryd( 3p) 0.00435 0.69740 84 C 6 pz Val( 2p) 0.99846 -0.09667 85 C 6 pz Ryd( 3p) 0.00061 0.62616 86 C 6 dxy Ryd( 3d) 0.00061 2.45687 87 C 6 dxz Ryd( 3d) 0.00030 1.90665 88 C 6 dyz Ryd( 3d) 0.00051 1.95252 89 C 6 dx2y2 Ryd( 3d) 0.00076 2.58432 90 C 6 dz2 Ryd( 3d) 0.00037 2.35756 91 H 7 S Val( 1S) 0.75998 0.09804 92 H 7 S Ryd( 2S) 0.00083 0.57234 93 H 7 px Ryd( 2p) 0.00015 2.66259 94 H 7 py Ryd( 2p) 0.00033 2.90691 95 H 7 pz Ryd( 2p) 0.00012 2.23636 96 H 8 S Val( 1S) 0.75998 0.09803 97 H 8 S Ryd( 2S) 0.00083 0.57234 98 H 8 px Ryd( 2p) 0.00015 2.66254 99 H 8 py Ryd( 2p) 0.00033 2.90695 100 H 8 pz Ryd( 2p) 0.00012 2.23636 101 H 9 S Val( 1S) 0.75997 0.09804 102 H 9 S Ryd( 2S) 0.00083 0.57234 103 H 9 px Ryd( 2p) 0.00042 3.02907 104 H 9 py Ryd( 2p) 0.00006 2.54042 105 H 9 pz Ryd( 2p) 0.00012 2.23636 106 H 10 S Val( 1S) 0.75998 0.09804 107 H 10 S Ryd( 2S) 0.00083 0.57234 108 H 10 px Ryd( 2p) 0.00015 2.66265 109 H 10 py Ryd( 2p) 0.00033 2.90685 110 H 10 pz Ryd( 2p) 0.00012 2.23636 111 H 11 S Val( 1S) 0.75998 0.09803 112 H 11 S Ryd( 2S) 0.00083 0.57234 113 H 11 px Ryd( 2p) 0.00015 2.66259 114 H 11 py Ryd( 2p) 0.00033 2.90690 115 H 11 pz Ryd( 2p) 0.00012 2.23636 116 H 12 S Val( 1S) 0.75997 0.09804 117 H 12 S Ryd( 2S) 0.00083 0.57234 118 H 12 px Ryd( 2p) 0.00042 3.02907 119 H 12 py Ryd( 2p) 0.00006 2.54042 120 H 12 pz Ryd( 2p) 0.00012 2.23636 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23858 1.99910 4.22617 0.01331 6.23858 C 2 -0.23859 1.99910 4.22617 0.01331 6.23859 C 3 -0.23860 1.99910 4.22618 0.01331 6.23860 C 4 -0.23858 1.99910 4.22617 0.01331 6.23858 C 5 -0.23859 1.99910 4.22617 0.01331 6.23859 C 6 -0.23860 1.99910 4.22618 0.01331 6.23860 H 7 0.23859 0.00000 0.75998 0.00144 0.76141 H 8 0.23859 0.00000 0.75998 0.00144 0.76141 H 9 0.23859 0.00000 0.75997 0.00143 0.76141 H 10 0.23859 0.00000 0.75998 0.00144 0.76141 H 11 0.23859 0.00000 0.75998 0.00144 0.76141 H 12 0.23859 0.00000 0.75997 0.00143 0.76141 ======================================================================= * Total * 0.00000 11.99462 29.91689 0.08849 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91689 ( 99.7230% of 30) Natural Minimal Basis 41.91151 ( 99.7893% of 42) Natural Rydberg Basis 0.08849 ( 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 38.77573 3.22427 6 12 0 3 3 3 0.44 2(2) 1.90 38.77573 3.22427 6 12 0 3 3 3 0.44 3(1) 1.80 38.77573 3.22427 6 12 0 3 3 3 0.44 4(2) 1.80 38.77573 3.22427 6 12 0 3 3 3 0.44 5(1) 1.70 38.77573 3.22427 6 12 0 3 3 3 0.44 6(2) 1.70 38.77573 3.22427 6 12 0 3 3 3 0.44 7(1) 1.60 40.77452 1.22548 6 15 0 0 0 3 0.44 8(2) 1.60 40.10807 1.89193 6 14 0 1 1 3 0.44 9(3) 1.60 40.77452 1.22548 6 15 0 0 0 3 0.44 10(1) 1.50 40.77452 1.22548 6 15 0 0 0 3 0.44 11(2) 1.50 40.10807 1.89193 6 14 0 1 1 3 0.44 12(3) 1.50 40.77452 1.22548 6 15 0 0 0 3 0.44 13(1) 1.60 40.77452 1.22548 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 28.77988 ( 95.933% of 30) ================== ============================ Total Lewis 40.77452 ( 97.082% of 42) ----------------------------------------------------- Valence non-Lewis 1.16554 ( 2.775% of 42) Rydberg non-Lewis 0.05994 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22548 ( 2.918% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98097) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.8037 0.0163 -0.0206 -0.0317 0.0002 0.0000 0.0015 0.0000 0.0000 0.0165 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.8037 -0.0164 -0.0206 -0.0317 -0.0002 0.0000 -0.0015 0.0000 0.0000 0.0165 -0.0109 2. (1.98098) 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 -0.4197 -0.0357 0.6857 -0.0017 -0.0006 0.0000 -0.0135 0.0000 0.0000 -0.0096 -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 0.3840 -0.0193 -0.7063 -0.0300 0.0006 0.0000 -0.0151 0.0000 0.0000 -0.0069 -0.0109 3. (1.66523) 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 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0133 0.0000 0.0002 0.0195 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 -0.0003 0.0000 0.0007 0.0000 0.9997 -0.0133 0.0000 0.0170 -0.0096 0.0000 0.0000 4. (1.98306) BD ( 1) C 1 - H 7 ( 62.04%) 0.7877* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.4194 -0.0073 0.7265 -0.0127 -0.0003 0.0000 -0.0144 0.0000 0.0000 0.0083 0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0114 -0.0197 0.0000 5. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.4197 0.0357 0.6857 -0.0017 -0.0003 0.0000 0.0135 0.0000 0.0000 -0.0096 -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 -0.3840 0.0193 -0.7063 -0.0300 0.0003 0.0000 0.0151 0.0000 0.0000 -0.0069 -0.0109 6. (1.66524) 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 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0133 0.0000 -0.0002 0.0195 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 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0133 0.0000 -0.0170 -0.0096 0.0000 0.0000 7. (1.98305) BD ( 1) C 2 - H 8 ( 62.04%) 0.7877* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.4194 0.0073 0.7265 -0.0127 -0.0006 0.0000 0.0144 0.0000 0.0000 0.0083 0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0114 -0.0197 0.0000 8. (1.98097) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.3840 0.0193 0.7063 0.0300 -0.0006 0.0000 -0.0151 0.0000 0.0000 -0.0069 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.4197 0.0357 -0.6857 0.0017 0.0006 0.0000 -0.0135 0.0000 0.0000 -0.0096 -0.0109 9. (1.98306) BD ( 1) C 3 - H 9 ( 62.04%) 0.7877* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.8389 -0.0146 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0166 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0228 0.0000 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 -0.8037 -0.0164 0.0206 0.0317 -0.0003 0.0000 0.0015 0.0000 0.0000 0.0165 -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 0.8037 0.0164 0.0206 0.0317 0.0002 0.0000 -0.0015 0.0000 0.0000 0.0165 -0.0109 11. (1.66523) 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 -0.0003 0.0000 0.0007 0.0000 0.9997 -0.0133 0.0000 -0.0168 -0.0099 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 -0.0003 0.0000 0.0007 0.0000 0.9997 -0.0133 0.0000 0.0168 -0.0099 0.0000 0.0000 12. (1.98306) BD ( 1) C 4 - H 10 ( 62.04%) 0.7877* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 0.4195 -0.0073 0.7264 -0.0127 -0.0003 0.0000 0.0144 0.0000 0.0000 -0.0083 -0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0114 -0.0197 0.0000 13. (1.98097) 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 -0.0079 0.0006 -0.4197 -0.0357 -0.6857 0.0017 0.0003 0.0000 0.0135 0.0000 0.0000 -0.0096 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.3841 -0.0193 0.7063 0.0300 -0.0004 0.0000 0.0151 0.0000 0.0000 -0.0069 -0.0109 14. (1.98305) BD ( 1) C 5 - H 11 ( 62.04%) 0.7877* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.4194 0.0073 0.7265 -0.0127 -0.0006 0.0000 -0.0144 0.0000 0.0000 -0.0083 -0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0114 -0.0197 0.0000 15. (1.98306) BD ( 1) C 6 - H 12 ( 62.04%) 0.7877* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 0.8389 -0.0146 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0166 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0228 0.0000 0.0000 16. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 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 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 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%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0151 -0.4807 -0.0261 -0.8327 0.0000 0.0004 -0.2282 0.0002 0.0001 0.1317 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 -0.0342 0.8584 0.0197 -0.4956 0.0000 0.0005 -0.0630 0.0000 -0.0001 -0.1092 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.58%)d62.14( 98.42%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0086 0.1256 -0.0007 -0.8361 0.5340 -0.0001 -0.0010 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0081 0.9339 0.0001 0.2811 0.2206 -0.0002 -0.0001 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9770 0.1066 0.0100 0.0085 0.0174 0.0148 0.0000 0.0000 0.1552 -0.0001 0.0000 -0.0892 0.0361 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.14( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 29. (0.00001) RY*( 8) C 1 s( 6.73%)p 1.06( 7.12%)d12.80( 86.15%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 31. (0.00000) RY*(10) C 1 s( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 32. (0.00483) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0151 0.4806 -0.0261 -0.8327 0.0000 0.0007 0.2282 -0.0001 0.0002 0.1318 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 -0.0001 0.0000 -0.0342 0.8585 -0.0197 0.4955 0.0000 0.0000 -0.0630 0.0001 0.0001 0.1092 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.59%)d62.09( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0086 0.1256 0.0003 0.8361 0.5339 -0.0006 -0.0001 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0081 0.9339 -0.0002 -0.2811 0.2206 0.0000 -0.0003 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 0.1065 -0.0100 -0.0085 0.0174 0.0148 0.0000 0.0000 -0.1552 0.0000 -0.0001 -0.0892 0.0361 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.14( 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( 6.73%)p 1.06( 7.12%)d12.80( 86.15%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 41. (0.00000) RY*(10) C 2 s( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0302 0.9615 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 -0.0001 -0.2635 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 0.0001 0.0000 0.0000 0.0000 -0.0395 0.9912 0.0000 -0.0006 0.1261 -0.0001 0.0000 0.0001 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.60%)d61.59( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0086 -0.1261 -0.0003 0.0446 0.9910 -0.0006 -0.0011 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0081 0.9339 -0.0003 -0.3316 0.1337 0.0000 -0.0004 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 0.1065 -0.0200 -0.0170 0.0000 -0.0001 0.0000 -0.0001 -0.0003 0.0001 0.0001 0.1790 0.0361 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.63%)d60.16( 98.37%) 48. (0.00005) RY*( 7) C 3 s( 55.11%)p 0.01( 0.29%)d 0.81( 44.60%) 49. (0.00001) RY*( 8) C 3 s( 15.16%)p 0.43( 6.50%)d 5.17( 78.35%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 51. (0.00001) RY*(10) C 3 s( 32.73%)p 0.02( 0.66%)d 2.04( 66.61%) 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 0.0151 0.4809 0.0261 0.8326 0.0000 -0.0004 -0.2282 0.0002 0.0000 0.1317 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 0.0001 0.0000 -0.0342 0.8583 0.0197 -0.4958 0.0000 0.0007 0.0631 0.0000 0.0001 0.1092 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.61%)d61.03( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0086 -0.1267 0.0007 0.8805 -0.4568 0.0000 0.0010 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0006 0.0081 0.9338 0.0001 -0.0495 -0.3543 0.0003 0.0004 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 0.1066 -0.0100 -0.0086 -0.0173 -0.0147 0.0000 0.0000 0.1549 -0.0003 0.0001 -0.0896 0.0361 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.14( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.12%)p 0.01( 0.29%)d 0.81( 44.59%) 59. (0.00001) RY*( 8) C 4 s( 6.73%)p 1.06( 7.12%)d12.80( 86.15%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 61. (0.00000) RY*(10) C 4 s( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 62. (0.00483) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.28( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0151 -0.4808 0.0261 0.8326 0.0000 -0.0007 0.2282 -0.0001 0.0002 0.1318 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 0.0342 -0.8584 0.0197 -0.4957 0.0000 0.0001 -0.0631 0.0001 0.0000 0.1092 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.61%)d61.14( 98.39%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0086 0.1266 0.0004 0.8805 0.4567 -0.0006 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0081 0.9338 0.0001 0.0496 -0.3542 0.0002 0.0004 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 0.1065 0.0100 0.0086 -0.0173 -0.0147 0.0000 0.0000 -0.1549 0.0001 -0.0001 -0.0896 0.0361 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.14( 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( 6.73%)p 1.06( 7.12%)d12.80( 86.15%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 71. (0.00000) RY*(10) C 5 s( 41.15%)p 0.00( 0.03%)d 1.43( 58.82%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.29( 7.04%) 0.0000 -0.0135 0.0633 0.0115 -0.0302 -0.9615 0.0000 0.0001 0.0000 -0.0003 0.0000 -0.0001 -0.0001 -0.2635 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 0.0000 0.0001 -0.0395 0.9912 0.0000 -0.0007 -0.1261 0.0001 0.0000 0.0001 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.59%)d61.75( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0086 -0.1259 -0.0003 -0.0444 0.9910 -0.0006 -0.0011 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 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0081 0.9339 0.0002 0.3316 0.1335 -0.0002 0.0000 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 0.1065 0.0200 0.0170 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.1790 0.0361 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.63%)d60.16( 98.37%) 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( 15.16%)p 0.43( 6.50%)d 5.17( 78.35%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.22%)d 7.91( 88.78%) 81. (0.00001) RY*(10) C 6 s( 32.73%)p 0.02( 0.66%)d 2.04( 66.61%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0039 0.0069 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 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 -0.0040 0.0069 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 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 -0.0079 0.0000 0.0000 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 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 -0.0039 -0.0069 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0004 0.0007 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 0.0039 -0.0069 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0007 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 0.0079 0.0000 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0007 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. (0.01575) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 0.8037 0.0163 -0.0206 -0.0317 0.0002 0.0000 0.0015 0.0000 0.0000 0.0165 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0079 0.0006 -0.8037 -0.0164 -0.0206 -0.0317 -0.0002 0.0000 -0.0015 0.0000 0.0000 0.0165 -0.0109 107. (0.01575) 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 -0.4197 -0.0357 0.6857 -0.0017 -0.0006 0.0000 -0.0135 0.0000 0.0000 -0.0096 -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 0.3840 -0.0193 -0.7063 -0.0300 0.0006 0.0000 -0.0151 0.0000 0.0000 -0.0069 -0.0109 108. (0.33250) 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 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0133 0.0000 0.0002 0.0195 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 -0.0003 0.0000 0.0007 0.0000 0.9997 -0.0133 0.0000 0.0170 -0.0096 0.0000 0.0000 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.4194 0.0073 -0.7265 0.0127 0.0003 0.0000 0.0144 0.0000 0.0000 -0.0083 -0.0105 ( 62.04%) -0.7877* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0114 0.0197 0.0000 110. (0.01575) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.4197 -0.0357 -0.6857 0.0017 0.0003 0.0000 -0.0135 0.0000 0.0000 0.0096 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 0.3840 -0.0193 0.7063 0.0300 -0.0003 0.0000 -0.0151 0.0000 0.0000 0.0069 0.0109 111. (0.33250) 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 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0133 0.0000 -0.0002 0.0195 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 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0133 0.0000 -0.0170 -0.0096 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 0.4194 -0.0073 -0.7265 0.0127 0.0006 0.0000 -0.0144 0.0000 0.0000 -0.0083 -0.0105 ( 62.04%) -0.7877* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0114 0.0197 0.0000 113. (0.01575) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 0.3840 -0.0193 -0.7063 -0.0300 0.0006 0.0000 0.0151 0.0000 0.0000 0.0069 0.0109 ( 50.00%) -0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.4197 -0.0357 0.6857 -0.0017 -0.0006 0.0000 0.0135 0.0000 0.0000 0.0096 0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.8389 0.0146 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0166 0.0105 ( 62.04%) -0.7877* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0228 0.0000 0.0000 115. (0.01575) 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 -0.8037 -0.0164 0.0206 0.0317 -0.0003 0.0000 0.0015 0.0000 0.0000 0.0165 -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 0.8037 0.0164 0.0206 0.0317 0.0002 0.0000 -0.0015 0.0000 0.0000 0.0165 -0.0109 116. (0.33250) 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 -0.0003 0.0000 0.0007 0.0000 0.9997 -0.0133 0.0000 -0.0168 -0.0099 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 -0.0003 0.0000 0.0007 0.0000 0.9997 -0.0133 0.0000 0.0168 -0.0099 0.0000 0.0000 117. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5436 -0.0126 0.0010 -0.4195 0.0073 -0.7264 0.0127 0.0003 0.0000 -0.0144 0.0000 0.0000 0.0083 0.0105 ( 62.04%) -0.7877* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0114 0.0197 0.0000 118. (0.01575) 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 0.0079 -0.0006 0.4197 0.0357 0.6857 -0.0017 -0.0003 0.0000 -0.0135 0.0000 0.0000 0.0096 0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0079 -0.0006 -0.3841 0.0193 -0.7063 -0.0300 0.0004 0.0000 -0.0151 0.0000 0.0000 0.0069 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 0.4194 -0.0073 -0.7265 0.0127 0.0006 0.0000 0.0144 0.0000 0.0000 0.0083 0.0105 ( 62.04%) -0.7877* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0114 0.0197 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5436 0.0126 -0.0010 -0.8389 0.0146 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0166 -0.0105 ( 62.04%) -0.7877* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0228 0.0000 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 0.0 90.0 356.3 3.7 90.0 183.6 3.7 2. BD ( 1) C 1 - C 6 90.0 120.0 90.0 123.7 3.7 90.0 296.3 3.7 3. BD ( 2) C 1 - C 6 90.0 120.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 60.0 90.0 56.3 3.7 90.0 243.7 3.7 6. BD ( 2) C 2 - C 3 90.0 60.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 120.0 90.0 116.3 3.7 90.0 303.6 3.7 10. BD ( 1) C 4 - C 5 90.0 180.0 90.0 176.3 3.7 90.0 3.7 3.7 11. BD ( 2) C 4 - C 5 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 240.0 90.0 236.3 3.7 90.0 63.6 3.7 108. BD*( 2) C 1 - C 6 90.0 120.0 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 60.0 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 180.0 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 0.032 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 0.032 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 2.49 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 0.032 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 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.49 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.032 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 3.56 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 0.032 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 0.032 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 3.56 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 2.49 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 0.032 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 0.032 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 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 0.72 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 0.032 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.032 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 3.56 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 0.66 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 0.66 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 0.66 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 0.66 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 0.66 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 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.71 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98097 -0.68189 110(g),107(g),114(v),120(v) 43(v),73(v),109(g),112(g) 42(v),72(v) 2. BD ( 1) C 1 - C 6 1.98098 -0.68196 106(g),118(g),119(v),112(v) 33(v),63(v),120(g),109(g) 62(v),32(v) 3. BD ( 2) C 1 - C 6 1.66523 -0.23793 116(v),111(v),65(v),35(v) 4. BD ( 1) C 1 - H 7 1.98306 -0.51225 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68196 106(g),113(g),109(v),117(v) 23(v),53(v),114(g),112(g) 52(v),22(v) 6. BD ( 2) C 2 - C 3 1.66524 -0.23793 108(v),116(v),55(v),25(v) 7. BD ( 1) C 2 - H 8 1.98305 -0.51225 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98097 -0.68188 115(g),110(g),112(v),119(v) 33(v),63(v),114(g),117(g) 32(v),62(v) 9. BD ( 1) C 3 - H 9 1.98306 -0.51226 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68197 118(g),113(g),120(v),114(v) 43(v),73(v),117(g),119(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66523 -0.23793 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98306 -0.51225 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98097 -0.68189 115(g),107(g),109(v),117(v) 53(v),23(v),120(g),119(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51225 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98306 -0.51226 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04067 73(v),33(v),110(v),118(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04066 43(v),23(v),107(v),113(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04067 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04067 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04066 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04067 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00483 1.27844 23. RY*( 2) C 1 0.00273 0.71501 24. RY*( 3) C 1 0.00061 1.93075 25. RY*( 4) C 1 0.00040 0.76527 26. RY*( 5) C 1 0.00023 1.11024 27. RY*( 6) C 1 0.00010 2.42531 28. RY*( 7) C 1 0.00005 3.50318 29. RY*( 8) C 1 0.00001 2.43590 30. RY*( 9) C 1 0.00000 1.79018 31. RY*( 10) C 1 0.00000 2.98768 32. RY*( 1) C 2 0.00483 1.27845 33. RY*( 2) C 2 0.00273 0.71501 34. RY*( 3) C 2 0.00061 1.93074 35. RY*( 4) C 2 0.00040 0.76529 36. RY*( 5) C 2 0.00023 1.11027 37. RY*( 6) C 2 0.00010 2.42531 38. RY*( 7) C 2 0.00005 3.50321 39. RY*( 8) C 2 0.00001 2.43587 40. RY*( 9) C 2 0.00000 1.79018 41. RY*( 10) C 2 0.00000 2.98765 42. RY*( 1) C 3 0.00482 1.27845 43. RY*( 2) C 3 0.00273 0.71497 44. RY*( 3) C 3 0.00061 1.93056 45. RY*( 4) C 3 0.00040 0.76546 46. RY*( 5) C 3 0.00023 1.11028 47. RY*( 6) C 3 0.00010 2.42533 48. RY*( 7) C 3 0.00005 3.50303 49. RY*( 8) C 3 0.00001 2.57118 50. RY*( 9) C 3 0.00000 1.79016 51. RY*( 10) C 3 0.00001 2.85249 52. RY*( 1) C 4 0.00483 1.27844 53. RY*( 2) C 4 0.00273 0.71501 54. RY*( 3) C 4 0.00061 1.93037 55. RY*( 4) C 4 0.00040 0.76565 56. RY*( 5) C 4 0.00023 1.11024 57. RY*( 6) C 4 0.00010 2.42531 58. RY*( 7) C 4 0.00005 3.50318 59. RY*( 8) C 4 0.00001 2.43589 60. RY*( 9) C 4 0.00000 1.79018 61. RY*( 10) C 4 0.00000 2.98768 62. RY*( 1) C 5 0.00483 1.27845 63. RY*( 2) C 5 0.00273 0.71501 64. RY*( 3) C 5 0.00061 1.93041 65. RY*( 4) C 5 0.00040 0.76562 66. RY*( 5) C 5 0.00023 1.11027 67. RY*( 6) C 5 0.00010 2.42531 68. RY*( 7) C 5 0.00005 3.50321 69. RY*( 8) C 5 0.00001 2.43587 70. RY*( 9) C 5 0.00000 1.79018 71. RY*( 10) C 5 0.00000 2.98765 72. RY*( 1) C 6 0.00482 1.27845 73. RY*( 2) C 6 0.00273 0.71497 74. RY*( 3) C 6 0.00061 1.93061 75. RY*( 4) C 6 0.00040 0.76540 76. RY*( 5) C 6 0.00023 1.11028 77. RY*( 6) C 6 0.00010 2.42533 78. RY*( 7) C 6 0.00005 3.50303 79. RY*( 8) C 6 0.00001 2.57118 80. RY*( 9) C 6 0.00000 1.79016 81. RY*( 10) C 6 0.00001 2.85249 82. RY*( 1) H 7 0.00083 0.57384 83. RY*( 2) H 7 0.00012 2.23636 84. RY*( 3) H 7 0.00006 2.54043 85. RY*( 4) H 7 0.00001 3.02157 86. RY*( 1) H 8 0.00083 0.57384 87. RY*( 2) H 8 0.00012 2.23636 88. RY*( 3) H 8 0.00006 2.54043 89. RY*( 4) H 8 0.00001 3.02157 90. RY*( 1) H 9 0.00083 0.57383 91. RY*( 2) H 9 0.00012 2.23635 92. RY*( 3) H 9 0.00006 2.54042 93. RY*( 4) H 9 0.00001 3.02157 94. RY*( 1) H 10 0.00083 0.57384 95. RY*( 2) H 10 0.00012 2.23636 96. RY*( 3) H 10 0.00006 2.54043 97. RY*( 4) H 10 0.00001 3.02157 98. RY*( 1) H 11 0.00083 0.57384 99. RY*( 2) H 11 0.00012 2.23636 100. RY*( 3) H 11 0.00006 2.54043 101. RY*( 4) H 11 0.00001 3.02157 102. RY*( 1) H 12 0.00083 0.57383 103. RY*( 2) H 12 0.00012 2.23636 104. RY*( 3) H 12 0.00006 2.54042 105. RY*( 4) H 12 0.00001 3.02158 106. BD*( 1) C 1 - C 2 0.01575 0.58799 107. BD*( 1) C 1 - C 6 0.01575 0.58811 108. BD*( 2) C 1 - C 6 0.33250 0.04289 111(v),116(v),25(g),75(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48605 110. BD*( 1) C 2 - C 3 0.01575 0.58812 111. BD*( 2) C 2 - C 3 0.33250 0.04289 116(v),108(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01225 0.48605 113. BD*( 1) C 3 - C 4 0.01575 0.58797 114. BD*( 1) C 3 - H 9 0.01225 0.48605 115. BD*( 1) C 4 - C 5 0.01575 0.58812 116. BD*( 2) C 4 - C 5 0.33250 0.04289 111(v),108(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48605 118. BD*( 1) C 5 - C 6 0.01575 0.58798 119. BD*( 1) C 5 - H 11 0.01225 0.48605 120. BD*( 1) C 6 - H 12 0.01225 0.48605 ------------------------------- Total Lewis 40.77452 ( 97.0822%) Valence non-Lewis 1.16554 ( 2.7751%) Rydberg non-Lewis 0.05994 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-15-37-1\SP\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\08-Feb-2013 \0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\\BENZEN E_POP_AVC\\0,1\C,0,-0.37528399,0.55441708,0.00005702\C,0,1.02104174,0. 55435125,0.00046876\C,0,1.71923859,1.76347144,-0.00002199\C,0,1.021110 56,2.97275508,-0.00105158\C,0,-0.37511773,2.97282016,-0.00151254\C,0,- 1.0733629,1.76361537,-0.00091821\H,0,-0.91847626,-0.38641218,0.0004929 6\H,0,1.56413308,-0.38653932,0.00125243\H,0,2.80561665,1.76349528,0.00 033511\H,0,1.56442723,3.91351228,-0.00147291\H,0,-0.91832909,3.913642, -0.00229055\H,0,-2.15974061,1.76373418,-0.00124948\\Version=EM64L-G09R evC.01\HF=-232.2582123\RMSD=5.382e-09\Dipole=0.0000004,0.,0.0000095\Qu adrupole=1.7501969,1.7497047,-3.4999016,0.0000479,0.0016806,-0.0033377 \PG=C01 [X(C6H6)]\\@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 1 minutes 6.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 8 12:38:46 2013.