Entering Link 1 = C:\G09W\l1.exe PID= 1456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Nov-2012 ****************************************** %chk=H:\3rd year labs\computational\module 3\week 4\transition state\TRIAL_D_631 G_MO.chk ------------------------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=(modredundant,connectivity) ------------------------------------------------------------------- 1/18=120,38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.32281 0.70286 -0.28935 H -1.87199 1.21265 -1.07872 C -1.32262 -0.70336 -0.28886 H -1.87176 -1.21386 -1.07781 C -0.44529 1.43643 0.48863 H -0.39343 2.51591 0.37683 H -0.12717 1.06833 1.45658 C -0.44466 -1.43607 0.48943 H -0.12632 -1.06703 1.45696 H -0.39261 -2.51566 0.37871 C 1.57541 0.693 -0.2267 H 2.07682 1.23326 0.57015 H 1.47121 1.2367 -1.15798 C 1.57485 -0.69294 -0.22828 H 1.4694 -1.23432 -1.16078 H 2.07651 -1.23552 0.56682 The following ModRedundant input section has been read: B 8 14 D B 5 11 D Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322805 0.702859 -0.289345 2 1 0 -1.871985 1.212653 -1.078718 3 6 0 -1.322621 -0.703359 -0.288863 4 1 0 -1.871756 -1.213857 -1.077810 5 6 0 -0.445290 1.436428 0.488625 6 1 0 -0.393425 2.515912 0.376833 7 1 0 -0.127168 1.068334 1.456581 8 6 0 -0.444664 -1.436073 0.489432 9 1 0 -0.126316 -1.067029 1.456964 10 1 0 -0.392609 -2.515662 0.378714 11 6 0 1.575414 0.693004 -0.226696 12 1 0 2.076825 1.233256 0.570153 13 1 0 1.471211 1.236699 -1.157979 14 6 0 1.574854 -0.692938 -0.228282 15 1 0 1.469399 -1.234317 -1.160783 16 1 0 2.076505 -1.235517 0.566823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088393 0.000000 3 C 1.406218 2.144009 0.000000 4 H 2.144021 2.426510 1.088391 0.000000 5 C 1.383255 2.131220 2.439854 3.393013 0.000000 6 H 2.143525 2.450154 3.416177 4.267625 1.086496 7 H 2.147412 3.081064 2.759453 3.830812 1.083344 8 C 2.439806 3.392947 1.383265 2.131248 2.872501 9 H 2.759291 3.830665 2.147397 3.081103 2.703095 10 H 3.416203 4.267668 2.143601 2.450313 3.953969 11 C 2.898913 3.588946 3.217499 4.030322 2.268834 12 H 3.546483 4.279287 4.005574 4.929040 2.531598 13 H 2.974229 3.344222 3.510653 4.145730 2.534595 14 C 3.216894 4.029295 2.898127 3.587781 3.021446 15 H 3.508341 4.142372 2.972799 3.342248 3.676882 16 H 4.005700 4.928683 3.545342 4.277155 3.674895 6 7 8 9 10 6 H 0.000000 7 H 1.825440 0.000000 8 C 3.953921 2.703375 0.000000 9 H 3.751732 2.135363 1.083355 0.000000 10 H 5.031574 3.751971 1.086499 1.825397 0.000000 11 C 2.750194 2.423444 3.021014 2.971248 3.812502 12 H 2.790110 2.381289 3.672838 3.306293 4.493233 13 H 2.732929 3.069053 3.678077 3.833690 4.462674 14 C 3.812742 2.972831 2.268439 2.423629 2.749850 15 H 4.460784 3.834296 2.535262 3.070324 2.734771 16 H 4.495539 3.309920 2.530317 2.381840 2.787594 11 12 13 14 15 11 C 0.000000 12 H 1.085474 0.000000 13 H 1.083398 1.831180 0.000000 14 C 1.385943 2.144690 2.144429 0.000000 15 H 2.144370 3.074739 2.471018 1.083407 0.000000 16 H 2.144751 2.468775 3.074602 1.085467 1.831175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322806 0.702858 -0.289345 2 1 0 -1.871986 1.212652 -1.078718 3 6 0 -1.322621 -0.703360 -0.288863 4 1 0 -1.871755 -1.213858 -1.077810 5 6 0 -0.445291 1.436428 0.488625 6 1 0 -0.393427 2.515912 0.376833 7 1 0 -0.127169 1.068334 1.456581 8 6 0 -0.444663 -1.436073 0.489432 9 1 0 -0.126316 -1.067029 1.456964 10 1 0 -0.392608 -2.515662 0.378714 11 6 0 1.575413 0.693005 -0.226696 12 1 0 2.076824 1.233257 0.570153 13 1 0 1.471210 1.236700 -1.157979 14 6 0 1.574854 -0.692937 -0.228282 15 1 0 1.469400 -1.234316 -1.160783 16 1 0 2.076506 -1.235516 0.566823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3464652 3.4630412 2.2582069 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1091568861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559727318 A.U. after 12 cycles Convg = 0.7658D-08 -V/T = 2.0102 ********************************************************************** 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) (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) (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 -- -10.18570 -10.18568 -10.18152 -10.18093 -10.17599 Alpha occ. eigenvalues -- -10.17548 -0.80082 -0.73987 -0.71101 -0.61700 Alpha occ. eigenvalues -- -0.57552 -0.51405 -0.48449 -0.45791 -0.42118 Alpha occ. eigenvalues -- -0.40104 -0.39902 -0.36033 -0.34962 -0.33633 Alpha occ. eigenvalues -- -0.33586 -0.22197 -0.21977 Alpha virt. eigenvalues -- -0.00944 0.01831 0.09590 0.11010 0.12373 Alpha virt. eigenvalues -- 0.14388 0.14690 0.15213 0.17271 0.20384 Alpha virt. eigenvalues -- 0.20575 0.23994 0.24973 0.29098 0.32221 Alpha virt. eigenvalues -- 0.36292 0.42975 0.46040 0.49877 0.51924 Alpha virt. eigenvalues -- 0.55313 0.57563 0.57772 0.61238 0.62267 Alpha virt. eigenvalues -- 0.64240 0.65573 0.66625 0.67344 0.72511 Alpha virt. eigenvalues -- 0.74139 0.79772 0.83519 0.84235 0.84537 Alpha virt. eigenvalues -- 0.85267 0.85920 0.87549 0.92318 0.93561 Alpha virt. eigenvalues -- 0.94449 0.96570 0.99251 1.04191 1.05144 Alpha virt. eigenvalues -- 1.09779 1.12872 1.22306 1.26669 1.31159 Alpha virt. eigenvalues -- 1.35358 1.39615 1.44375 1.47216 1.51834 Alpha virt. eigenvalues -- 1.57906 1.59847 1.66586 1.77829 1.81812 Alpha virt. eigenvalues -- 1.84335 1.89717 1.89869 1.91539 1.93641 Alpha virt. eigenvalues -- 1.98075 1.98492 2.02434 2.03354 2.04998 Alpha virt. eigenvalues -- 2.10798 2.14471 2.18584 2.19298 2.22201 Alpha virt. eigenvalues -- 2.22720 2.34905 2.35277 2.37788 2.37814 Alpha virt. eigenvalues -- 2.42250 2.44208 2.44659 2.46085 2.47761 Alpha virt. eigenvalues -- 2.50364 2.53723 2.54226 2.58661 2.60592 Alpha virt. eigenvalues -- 2.60743 2.67988 2.72195 2.74640 2.76659 Alpha virt. eigenvalues -- 2.79342 2.86573 2.93013 2.93559 3.02618 Alpha virt. eigenvalues -- 3.14804 3.20452 3.24215 3.29054 3.35178 Alpha virt. eigenvalues -- 3.35697 3.45495 3.49376 3.53247 3.70083 Alpha virt. eigenvalues -- 3.77324 4.16998 4.34394 4.39493 4.45128 Alpha virt. eigenvalues -- 4.66309 4.75599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18570 -10.18568 -10.18152 -10.18093 -10.17599 1 1 C 1S -0.00934 0.02860 -0.00072 -0.00030 0.69507 2 2S -0.00038 0.00096 -0.00012 -0.00008 0.03435 3 2PX 0.00002 -0.00017 -0.00010 -0.00006 0.00016 4 2PY 0.00011 -0.00019 -0.00001 -0.00002 0.00022 5 2PZ 0.00005 -0.00022 0.00004 -0.00001 -0.00006 6 3S -0.00372 0.00513 0.00011 -0.00085 -0.00742 7 3PX -0.00174 0.00198 -0.00009 -0.00056 -0.00075 8 3PY -0.00035 0.00092 0.00010 0.00011 -0.00084 9 3PZ -0.00156 0.00175 -0.00018 -0.00044 -0.00036 10 4XX 0.00013 -0.00047 -0.00008 -0.00005 -0.00664 11 4YY 0.00025 -0.00049 -0.00005 -0.00006 -0.00668 12 4ZZ 0.00013 -0.00051 -0.00010 -0.00006 -0.00658 13 4XY 0.00003 -0.00011 0.00002 0.00000 0.00001 14 4XZ 0.00006 -0.00010 -0.00002 -0.00001 0.00015 15 4YZ 0.00005 -0.00010 0.00005 0.00006 -0.00002 16 2 H 1S -0.00002 -0.00006 0.00003 0.00000 -0.00032 17 2S -0.00028 0.00045 -0.00022 -0.00023 0.00134 18 3PX 0.00002 0.00002 0.00000 0.00001 -0.00004 19 3PY 0.00001 -0.00006 -0.00001 0.00000 0.00006 20 3PZ -0.00001 0.00004 0.00002 0.00002 -0.00011 21 3 C 1S 0.02814 0.01059 -0.00073 0.00028 0.70798 22 2S 0.00099 0.00031 -0.00012 0.00007 0.03500 23 2PX -0.00014 -0.00010 -0.00010 0.00006 0.00016 24 2PY 0.00022 0.00003 0.00001 -0.00002 -0.00022 25 2PZ -0.00021 -0.00010 0.00004 0.00001 -0.00006 26 3S 0.00633 0.00030 0.00007 0.00085 -0.00771 27 3PX 0.00264 -0.00012 -0.00011 0.00056 -0.00079 28 3PY -0.00094 -0.00031 -0.00011 0.00010 0.00079 29 3PZ 0.00234 -0.00012 -0.00020 0.00043 -0.00039 30 4XX -0.00045 -0.00019 -0.00008 0.00005 -0.00676 31 4YY -0.00054 -0.00011 -0.00005 0.00006 -0.00679 32 4ZZ -0.00048 -0.00021 -0.00010 0.00006 -0.00670 33 4XY 0.00010 0.00004 -0.00002 0.00000 -0.00001 34 4XZ -0.00012 -0.00001 -0.00002 0.00001 0.00016 35 4YZ 0.00011 0.00002 -0.00006 0.00006 0.00002 36 4 H 1S -0.00004 -0.00005 0.00003 0.00000 -0.00033 37 2S 0.00053 0.00007 -0.00022 0.00023 0.00135 38 3PX 0.00000 0.00003 0.00000 -0.00001 -0.00004 39 3PY 0.00005 0.00003 0.00001 0.00000 -0.00006 40 3PZ 0.00004 0.00002 0.00002 -0.00001 -0.00012 41 5 C 1S -0.32913 0.93639 -0.00012 -0.00011 -0.02182 42 2S -0.01692 0.04682 -0.00040 -0.00068 -0.00136 43 2PX -0.00019 0.00023 -0.00004 -0.00001 0.00020 44 2PY 0.00019 -0.00005 0.00006 0.00007 0.00011 45 2PZ -0.00003 0.00001 0.00000 -0.00003 0.00011 46 3S 0.00877 -0.01613 0.00167 0.00325 0.00299 47 3PX 0.00014 -0.00008 0.00080 0.00091 -0.00094 48 3PY -0.00242 0.00170 -0.00065 -0.00124 -0.00079 49 3PZ -0.00042 0.00090 -0.00022 -0.00046 -0.00067 50 4XX 0.00285 -0.00866 0.00001 -0.00001 0.00003 51 4YY 0.00267 -0.00822 -0.00017 -0.00022 0.00010 52 4ZZ 0.00277 -0.00836 -0.00015 -0.00020 0.00006 53 4XY -0.00006 0.00016 -0.00007 -0.00010 -0.00003 54 4XZ -0.00004 0.00026 -0.00005 -0.00007 -0.00009 55 4YZ 0.00004 -0.00006 0.00005 0.00008 -0.00002 56 6 H 1S 0.00015 -0.00031 -0.00002 -0.00002 -0.00002 57 2S -0.00015 0.00203 0.00005 -0.00001 0.00009 58 3PX -0.00005 0.00004 -0.00006 -0.00009 0.00000 59 3PY -0.00014 0.00025 -0.00003 -0.00002 -0.00005 60 3PZ 0.00006 -0.00011 0.00002 0.00005 -0.00001 61 7 H 1S -0.00021 -0.00007 -0.00015 -0.00023 -0.00004 62 2S -0.00164 0.00250 -0.00019 -0.00025 -0.00001 63 3PX -0.00001 0.00006 0.00000 0.00002 -0.00001 64 3PY 0.00012 -0.00018 0.00004 0.00003 0.00003 65 3PZ -0.00003 0.00016 -0.00003 -0.00004 -0.00006 66 8 C 1S 0.93647 0.32888 -0.00013 0.00010 -0.02219 67 2S 0.04711 0.01609 -0.00042 0.00067 -0.00138 68 2PX 0.00029 -0.00001 -0.00004 0.00001 0.00020 69 2PY 0.00016 -0.00012 -0.00006 0.00007 -0.00011 70 2PZ 0.00002 -0.00002 0.00000 0.00003 0.00012 71 3S -0.01807 -0.00324 0.00177 -0.00320 0.00307 72 3PX -0.00015 0.00006 0.00082 -0.00089 -0.00096 73 3PY -0.00284 0.00083 0.00069 -0.00122 0.00082 74 3PZ 0.00097 0.00023 -0.00024 0.00046 -0.00068 75 4XX -0.00854 -0.00319 0.00000 0.00001 0.00003 76 4YY -0.00808 -0.00305 -0.00017 0.00022 0.00010 77 4ZZ -0.00826 -0.00307 -0.00015 0.00020 0.00006 78 4XY -0.00016 -0.00005 0.00007 -0.00010 0.00003 79 4XZ 0.00023 0.00013 -0.00006 0.00007 -0.00010 80 4YZ 0.00007 0.00001 -0.00006 0.00007 0.00002 81 9 H 1S 0.00007 -0.00021 -0.00016 0.00023 -0.00004 82 2S 0.00298 0.00028 -0.00019 0.00024 -0.00001 83 3PX 0.00005 0.00002 0.00000 -0.00002 -0.00001 84 3PY 0.00022 0.00002 -0.00004 0.00003 -0.00003 85 3PZ 0.00014 0.00008 -0.00003 0.00004 -0.00006 86 10 H 1S -0.00033 -0.00008 -0.00002 0.00002 -0.00002 87 2S 0.00168 0.00115 0.00005 0.00001 0.00009 88 3PX 0.00006 -0.00001 -0.00006 0.00008 0.00000 89 3PY -0.00028 -0.00005 0.00003 -0.00002 0.00005 90 3PZ -0.00012 -0.00002 0.00002 -0.00005 -0.00001 91 11 C 1S 0.00015 -0.00011 0.69157 0.71257 0.00065 92 2S 0.00051 -0.00072 0.03414 0.03596 -0.00004 93 2PX -0.00004 0.00004 -0.00017 -0.00019 0.00015 94 2PY 0.00007 -0.00007 0.00031 -0.00017 0.00003 95 2PZ -0.00001 0.00001 0.00009 0.00010 0.00005 96 3S -0.00300 0.00344 -0.00766 -0.01642 0.00009 97 3PX 0.00145 -0.00140 0.00047 0.00122 -0.00038 98 3PY 0.00025 0.00049 -0.00108 0.00258 -0.00015 99 3PZ -0.00036 0.00044 -0.00017 -0.00050 -0.00032 100 4XX 0.00001 0.00000 -0.00656 -0.00649 -0.00010 101 4YY 0.00018 -0.00023 -0.00641 -0.00581 -0.00008 102 4ZZ 0.00009 -0.00025 -0.00630 -0.00612 -0.00014 103 4XY -0.00002 -0.00010 0.00011 0.00005 -0.00003 104 4XZ 0.00005 -0.00010 0.00012 0.00017 0.00000 105 4YZ 0.00001 0.00003 -0.00003 -0.00001 -0.00005 106 12 H 1S 0.00014 -0.00016 -0.00022 -0.00002 0.00006 107 2S 0.00015 -0.00048 0.00182 0.00177 0.00036 108 3PX -0.00007 0.00005 0.00003 0.00005 -0.00002 109 3PY 0.00000 -0.00004 0.00004 0.00007 -0.00004 110 3PZ 0.00004 -0.00004 0.00011 0.00024 -0.00004 111 13 H 1S 0.00021 -0.00024 -0.00020 -0.00002 -0.00010 112 2S 0.00012 -0.00023 0.00180 0.00169 -0.00007 113 3PX -0.00007 0.00004 -0.00004 -0.00010 0.00003 114 3PY -0.00001 -0.00004 0.00004 0.00006 0.00002 115 3PZ -0.00001 0.00003 -0.00009 -0.00021 0.00002 116 14 C 1S -0.00018 0.00005 0.71225 -0.69190 0.00066 117 2S -0.00088 -0.00005 0.03518 -0.03494 -0.00004 118 2PX 0.00006 -0.00001 -0.00017 0.00018 0.00015 119 2PY 0.00010 -0.00001 -0.00031 -0.00018 -0.00003 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0.00000 0.00000 0.00000 132 2S -0.00124 -0.00634 0.00000 -0.00004 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00039 0.00000 0.00000 0.00000 137 2S 0.00039 0.00429 0.00000 -0.00001 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 14 C 1S 2.05419 117 2S -0.01381 0.32274 118 2PX 0.00000 0.00000 0.33262 119 2PY 0.00000 0.00000 0.00000 0.40756 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.39641 121 3S -0.03234 0.22501 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.12382 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.07948 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.09033 125 4XX -0.00087 -0.01101 0.00000 0.00000 0.00000 126 4YY -0.00120 -0.00348 0.00000 0.00000 0.00000 127 4ZZ -0.00114 -0.00494 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S -0.00209 0.03385 0.00123 0.02383 0.07248 132 2S -0.00162 0.02119 0.00079 0.01408 0.04630 133 3PX 0.00000 0.00004 0.00118 0.00002 0.00007 134 3PY -0.00007 0.00082 0.00000 0.00010 0.00147 135 3PZ -0.00021 0.00230 0.00006 0.00131 0.00084 136 16 H 1S -0.00205 0.03292 0.01988 0.02370 0.05345 137 2S -0.00150 0.01964 0.01390 0.01428 0.03500 138 3PX -0.00006 0.00064 0.00020 0.00040 0.00095 139 3PY -0.00007 0.00081 0.00050 0.00010 0.00098 140 3PZ -0.00015 0.00169 0.00095 0.00092 0.00004 121 122 123 124 125 121 3S 0.26131 122 3PX 0.00000 0.14972 123 3PY 0.00000 0.00000 0.05310 124 3PZ 0.00000 0.00000 0.00000 0.07070 125 4XX -0.00777 0.00000 0.00000 0.00000 0.00107 126 4YY -0.00292 0.00000 0.00000 0.00000 0.00006 127 4ZZ -0.00257 0.00000 0.00000 0.00000 0.00015 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.04185 0.00032 0.01306 0.03702 -0.00091 132 2S 0.02744 0.00016 0.01134 0.03798 -0.00129 133 3PX 0.00001 0.00109 0.00000 0.00004 0.00000 134 3PY 0.00038 -0.00001 0.00017 0.00028 -0.00002 135 3PZ 0.00124 0.00002 0.00027 -0.00002 -0.00004 136 16 H 1S 0.04148 0.01071 0.01126 0.02586 -0.00050 137 2S 0.02671 0.01323 0.00959 0.02544 0.00020 138 3PX 0.00042 0.00060 0.00010 0.00026 0.00000 139 3PY 0.00037 0.00013 0.00019 0.00015 -0.00003 140 3PZ 0.00083 0.00026 0.00015 0.00003 -0.00006 126 127 128 129 130 126 4YY 0.00085 127 4ZZ -0.00009 0.00092 128 4XY 0.00000 0.00000 0.00072 129 4XZ 0.00000 0.00000 0.00000 0.00028 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00122 131 15 H 1S -0.00118 0.00193 0.00004 0.00000 0.00268 132 2S -0.00151 0.00226 0.00002 -0.00001 0.00061 133 3PX 0.00000 0.00000 -0.00001 -0.00003 0.00000 134 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 135 3PZ -0.00008 0.00002 0.00000 0.00001 0.00005 136 16 H 1S -0.00120 0.00014 0.00070 0.00141 0.00205 137 2S -0.00155 0.00051 0.00014 0.00027 0.00051 138 3PX -0.00002 -0.00001 -0.00001 0.00000 0.00002 139 3PY 0.00000 -0.00007 0.00000 0.00002 0.00000 140 3PZ -0.00006 0.00000 0.00001 0.00003 0.00001 131 132 133 134 135 131 15 H 1S 0.21708 132 2S 0.11131 0.14499 133 3PX 0.00000 0.00000 0.00021 134 3PY 0.00000 0.00000 0.00000 0.00024 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 136 16 H 1S -0.00050 -0.00826 0.00001 0.00000 0.00005 137 2S -0.00857 -0.02706 0.00007 0.00000 0.00007 138 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00006 0.00016 0.00000 0.00000 0.00000 136 137 138 139 140 136 16 H 1S 0.21735 137 2S 0.11503 0.15532 138 3PX 0.00000 0.00000 0.00026 139 3PY 0.00000 0.00000 0.00000 0.00025 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.71090 3 2PX 0.64140 4 2PY 0.74994 5 2PZ 0.67631 6 3S 0.49283 7 3PX 0.31514 8 3PY 0.18566 9 3PZ 0.28705 10 4XX -0.01524 11 4YY -0.00055 12 4ZZ -0.01198 13 4XY 0.00855 14 4XZ 0.00452 15 4YZ 0.00942 16 2 H 1S 0.53813 17 2S 0.37123 18 3PX 0.00394 19 3PY 0.00337 20 3PZ 0.00558 21 3 C 1S 1.99190 22 2S 0.71090 23 2PX 0.64141 24 2PY 0.74993 25 2PZ 0.67629 26 3S 0.49286 27 3PX 0.31506 28 3PY 0.18570 29 3PZ 0.28706 30 4XX -0.01524 31 4YY -0.00055 32 4ZZ -0.01198 33 4XY 0.00855 34 4XZ 0.00452 35 4YZ 0.00942 36 4 H 1S 0.53813 37 2S 0.37123 38 3PX 0.00394 39 3PY 0.00337 40 3PZ 0.00558 41 5 C 1S 1.99228 42 2S 0.70660 43 2PX 0.59981 44 2PY 0.72603 45 2PZ 0.69642 46 3S 0.60839 47 3PX 0.36530 48 3PY 0.26382 49 3PZ 0.30022 50 4XX -0.01686 51 4YY -0.00375 52 4ZZ -0.00734 53 4XY 0.00394 54 4XZ 0.00415 55 4YZ 0.00485 56 6 H 1S 0.53477 57 2S 0.35567 58 3PX 0.00250 59 3PY 0.00786 60 3PZ 0.00236 61 7 H 1S 0.53436 62 2S 0.33817 63 3PX 0.00347 64 3PY 0.00292 65 3PZ 0.00670 66 8 C 1S 1.99228 67 2S 0.70660 68 2PX 0.59990 69 2PY 0.72604 70 2PZ 0.69631 71 3S 0.60841 72 3PX 0.36524 73 3PY 0.26383 74 3PZ 0.30024 75 4XX -0.01685 76 4YY -0.00376 77 4ZZ -0.00736 78 4XY 0.00394 79 4XZ 0.00415 80 4YZ 0.00485 81 9 H 1S 0.53437 82 2S 0.33817 83 3PX 0.00347 84 3PY 0.00292 85 3PZ 0.00670 86 10 H 1S 0.53477 87 2S 0.35566 88 3PX 0.00250 89 3PY 0.00786 90 3PZ 0.00236 91 11 C 1S 1.99218 92 2S 0.70293 93 2PX 0.57185 94 2PY 0.74325 95 2PZ 0.70801 96 3S 0.59597 97 3PX 0.40596 98 3PY 0.21251 99 3PZ 0.29916 100 4XX -0.02231 101 4YY -0.00394 102 4ZZ -0.00864 103 4XY 0.00592 104 4XZ 0.00229 105 4YZ 0.01100 106 12 H 1S 0.53330 107 2S 0.34915 108 3PX 0.00399 109 3PY 0.00367 110 3PZ 0.00521 111 13 H 1S 0.53316 112 2S 0.34177 113 3PX 0.00304 114 3PY 0.00368 115 3PZ 0.00622 116 14 C 1S 1.99218 117 2S 0.70294 118 2PX 0.57191 119 2PY 0.74326 120 2PZ 0.70792 121 3S 0.59600 122 3PX 0.40580 123 3PY 0.21253 124 3PZ 0.29921 125 4XX -0.02231 126 4YY -0.00394 127 4ZZ -0.00863 128 4XY 0.00594 129 4XZ 0.00228 130 4YZ 0.01099 131 15 H 1S 0.53318 132 2S 0.34180 133 3PX 0.00304 134 3PY 0.00366 135 3PZ 0.00623 136 16 H 1S 0.53328 137 2S 0.34908 138 3PX 0.00399 139 3PY 0.00368 140 3PZ 0.00520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.759541 0.379941 0.538862 -0.043395 0.561597 -0.027138 2 H 0.379941 0.647679 -0.043399 -0.008684 -0.057854 -0.008177 3 C 0.538862 -0.043399 4.759552 0.379939 -0.048615 0.005870 4 H -0.043395 -0.008684 0.379939 0.647674 0.006473 -0.000167 5 C 0.561597 -0.057854 -0.048615 0.006473 4.984743 0.372307 6 H -0.027138 -0.008177 0.005870 -0.000167 0.372307 0.609453 7 H -0.029755 0.005583 -0.013855 -0.000002 0.383748 -0.044615 8 C -0.048623 0.006473 0.561586 -0.057857 -0.028463 0.000339 9 H -0.013862 -0.000002 -0.029752 0.005584 0.005044 -0.000078 10 H 0.005871 -0.000167 -0.027137 -0.008174 0.000339 -0.000009 11 C -0.013685 0.000550 -0.022053 -0.000083 0.092623 -0.005074 12 H 0.000212 -0.000049 0.000573 0.000006 -0.008379 0.000441 13 H -0.002624 0.000448 0.000387 -0.000007 -0.007099 -0.000959 14 C -0.022063 -0.000083 -0.013714 0.000547 -0.014108 0.001016 15 H 0.000388 -0.000007 -0.002613 0.000452 0.000633 -0.000026 16 H 0.000573 0.000006 0.000207 -0.000049 0.000863 -0.000027 7 8 9 10 11 12 1 C -0.029755 -0.048623 -0.013862 0.005871 -0.013685 0.000212 2 H 0.005583 0.006473 -0.000002 -0.000167 0.000550 -0.000049 3 C -0.013855 0.561586 -0.029752 -0.027137 -0.022053 0.000573 4 H -0.000002 -0.057857 0.005584 -0.008174 -0.000083 0.000006 5 C 0.383748 -0.028463 0.005044 0.000339 0.092623 -0.008379 6 H -0.044615 0.000339 -0.000078 -0.000009 -0.005074 0.000441 7 H 0.597271 0.005041 0.003995 -0.000078 -0.013220 -0.003433 8 C 0.005041 4.984748 0.383746 0.372293 -0.014126 0.000856 9 H 0.003995 0.383746 0.597314 -0.044622 -0.006498 0.000507 10 H -0.000078 0.372293 -0.044622 0.609459 0.001017 -0.000028 11 C -0.013220 -0.014126 -0.006498 0.001017 4.926933 0.387403 12 H -0.003433 0.000856 0.000507 -0.000028 0.387403 0.603639 13 H 0.000922 0.000638 -0.000007 -0.000026 0.393074 -0.044009 14 C -0.006477 0.092696 -0.013240 -0.005074 0.562022 -0.038286 15 H -0.000007 -0.007108 0.000930 -0.000956 -0.034465 0.005056 16 H 0.000501 -0.008404 -0.003436 0.000438 -0.038273 -0.009191 13 14 15 16 1 C -0.002624 -0.022063 0.000388 0.000573 2 H 0.000448 -0.000083 -0.000007 0.000006 3 C 0.000387 -0.013714 -0.002613 0.000207 4 H -0.000007 0.000547 0.000452 -0.000049 5 C -0.007099 -0.014108 0.000633 0.000863 6 H -0.000959 0.001016 -0.000026 -0.000027 7 H 0.000922 -0.006477 -0.000007 0.000501 8 C 0.000638 0.092696 -0.007108 -0.008404 9 H -0.000007 -0.013240 0.000930 -0.003436 10 H -0.000026 -0.005074 -0.000956 0.000438 11 C 0.393074 0.562022 -0.034465 -0.038273 12 H -0.044009 -0.038286 0.005056 -0.009191 13 H 0.585470 -0.034460 -0.008922 0.005052 14 C -0.034460 4.926839 0.393047 0.387410 15 H -0.008922 0.393047 0.585525 -0.044004 16 H 0.005052 0.387410 -0.044004 0.603567 Mulliken atomic charges: 1 1 C -0.045840 2 H 0.077743 3 C -0.045839 4 H 0.077742 5 C -0.243851 6 H 0.096843 7 H 0.114380 8 C -0.243835 9 H 0.114376 10 H 0.096852 11 C -0.216146 12 H 0.104681 13 H 0.112122 14 C -0.216072 15 H 0.112077 16 H 0.104768 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031902 3 C 0.031904 5 C -0.032628 8 C -0.032607 11 C 0.000656 14 C 0.000773 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 614.4927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3934 Y= -0.0006 Z= 0.0167 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5625 YY= -35.6616 ZZ= -36.7456 XY= -0.0002 XZ= 2.5259 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9059 YY= 1.9950 ZZ= 0.9109 XY= -0.0002 XZ= 2.5259 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5405 YYY= -0.0020 ZZZ= 0.2148 XYY= 1.0740 XXY= -0.0045 XXZ= -1.8198 XZZ= 1.1519 YZZ= 0.0017 YYZ= -1.1210 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.0232 YYYY= -313.9614 ZZZZ= -102.9491 XXXY= -0.0030 XXXZ= 16.3587 YYYX= -0.0023 YYYZ= -0.0197 ZZZX= 2.6331 ZZZY= 0.0079 XXYY= -122.2351 XXZZ= -82.8454 YYZZ= -72.0268 XXYZ= -0.0030 YYXZ= 4.0502 ZZXY= 0.0030 N-N= 2.241091568861D+02 E-N=-9.903909763920D+02 KE= 2.321853400821D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185700 15.885457 2 O -10.185677 15.883576 3 O -10.181521 15.879251 4 O -10.180931 15.890392 5 O -10.175988 15.876528 6 O -10.175482 15.886420 7 O -0.800819 1.463898 8 O -0.739865 1.511748 9 O -0.711008 1.517127 10 O -0.617000 1.386257 11 O -0.575518 1.293711 12 O -0.514051 1.308134 13 O -0.484491 0.936416 14 O -0.457909 0.943354 15 O -0.421177 1.228056 16 O -0.401040 1.245372 17 O -0.399022 1.128736 18 O -0.360327 1.133812 19 O -0.349616 1.217917 20 O -0.336332 1.171588 21 O -0.335861 0.972922 22 O -0.221966 1.136791 23 O -0.219768 1.195210 24 V -0.009442 1.400506 25 V 0.018313 1.403817 26 V 0.095901 0.931323 27 V 0.110096 0.879956 28 V 0.123727 1.614974 29 V 0.143884 0.878174 30 V 0.146903 1.062768 31 V 0.152132 0.996479 32 V 0.172714 1.035243 33 V 0.203841 1.221854 34 V 0.205751 0.990828 35 V 0.239941 1.094714 36 V 0.249735 1.121255 37 V 0.290980 1.366824 38 V 0.322207 1.238939 39 V 0.362925 1.486412 40 V 0.429754 1.410751 41 V 0.460400 1.519533 42 V 0.498774 1.556459 43 V 0.519239 1.609224 44 V 0.553129 1.869271 45 V 0.575633 1.930851 46 V 0.577716 1.747306 47 V 0.612376 1.795695 48 V 0.622672 2.355468 49 V 0.642397 2.080447 50 V 0.655734 2.210688 51 V 0.666252 1.907883 52 V 0.673441 2.404603 53 V 0.725108 2.457792 54 V 0.741385 2.538485 55 V 0.797717 2.412354 56 V 0.835188 2.621202 57 V 0.842355 2.583759 58 V 0.845370 2.376908 59 V 0.852670 2.978981 60 V 0.859197 2.637645 61 V 0.875492 2.430741 62 V 0.923181 2.652522 63 V 0.935615 2.502832 64 V 0.944495 2.526399 65 V 0.965705 2.523991 66 V 0.992513 2.207037 67 V 1.041910 2.134263 68 V 1.051436 2.404905 69 V 1.097790 2.444655 70 V 1.128716 2.210002 71 V 1.223059 2.339487 72 V 1.266692 2.238105 73 V 1.311587 2.341939 74 V 1.353578 2.453141 75 V 1.396152 2.483173 76 V 1.443753 2.506722 77 V 1.472164 2.516433 78 V 1.518337 2.609381 79 V 1.579061 2.615183 80 V 1.598467 2.608635 81 V 1.665855 2.668784 82 V 1.778285 2.879187 83 V 1.818117 2.897112 84 V 1.843351 3.082393 85 V 1.897173 3.110972 86 V 1.898689 2.972831 87 V 1.915391 3.082943 88 V 1.936413 3.099284 89 V 1.980753 3.203999 90 V 1.984918 3.131715 91 V 2.024341 3.171531 92 V 2.033535 3.171586 93 V 2.049978 3.104568 94 V 2.107978 3.227343 95 V 2.144706 3.154397 96 V 2.185838 3.335735 97 V 2.192977 3.309429 98 V 2.222008 3.301176 99 V 2.227199 3.099159 100 V 2.349048 3.352479 101 V 2.352770 3.454772 102 V 2.377877 3.444775 103 V 2.378135 3.469636 104 V 2.422497 3.545338 105 V 2.442082 3.401084 106 V 2.446591 3.623217 107 V 2.460848 3.347808 108 V 2.477607 3.391289 109 V 2.503642 3.751253 110 V 2.537227 3.607354 111 V 2.542265 3.513131 112 V 2.586609 3.750514 113 V 2.605922 3.694760 114 V 2.607432 3.946423 115 V 2.679884 3.855768 116 V 2.721949 3.895051 117 V 2.746395 3.865458 118 V 2.766588 3.739971 119 V 2.793422 3.911408 120 V 2.865728 3.925060 121 V 2.930130 4.568436 122 V 2.935589 4.108351 123 V 3.026181 4.341531 124 V 3.148038 4.706403 125 V 3.204518 4.749297 126 V 3.242154 4.845391 127 V 3.290543 4.960028 128 V 3.351776 5.163096 129 V 3.356968 5.059727 130 V 3.454952 5.235169 131 V 3.493761 5.189432 132 V 3.532475 5.204140 133 V 3.700828 5.349283 134 V 3.773239 5.552334 135 V 4.169977 10.103049 136 V 4.343936 10.206455 137 V 4.394931 10.164873 138 V 4.451279 9.939408 139 V 4.663088 10.056830 140 V 4.755995 10.187537 Total kinetic energy from orbitals= 2.321853400821D+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: Title Card Required Storage needed: 59724 in NPA, 79091 in NBO ( 33552896 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99905 -10.02722 2 C 1 S Val( 2S) 0.96418 -0.16223 3 C 1 S Ryd( 3S) 0.00088 1.08392 4 C 1 S Ryd( 4S) 0.00004 4.20028 5 C 1 px Val( 2p) 1.06833 -0.06574 6 C 1 px Ryd( 3p) 0.00309 0.75456 7 C 1 py Val( 2p) 1.09389 -0.02420 8 C 1 py Ryd( 3p) 0.00394 0.75062 9 C 1 pz Val( 2p) 1.12101 -0.05983 10 C 1 pz Ryd( 3p) 0.00374 0.88035 11 C 1 dxy Ryd( 3d) 0.00055 2.22732 12 C 1 dxz Ryd( 3d) 0.00042 2.35690 13 C 1 dyz Ryd( 3d) 0.00063 2.30994 14 C 1 dx2y2 Ryd( 3d) 0.00055 2.31235 15 C 1 dz2 Ryd( 3d) 0.00041 2.12835 16 H 2 S Val( 1S) 0.76674 0.10185 17 H 2 S Ryd( 2S) 0.00099 0.59813 18 H 2 px Ryd( 2p) 0.00019 2.48780 19 H 2 py Ryd( 2p) 0.00016 2.61473 20 H 2 pz Ryd( 2p) 0.00027 2.69458 21 C 3 S Cor( 1S) 1.99905 -10.02723 22 C 3 S Val( 2S) 0.96418 -0.16224 23 C 3 S Ryd( 3S) 0.00088 1.08407 24 C 3 S Ryd( 4S) 0.00004 4.20039 25 C 3 px Val( 2p) 1.06830 -0.06573 26 C 3 px Ryd( 3p) 0.00309 0.75455 27 C 3 py Val( 2p) 1.09396 -0.02421 28 C 3 py Ryd( 3p) 0.00394 0.75080 29 C 3 pz Val( 2p) 1.12094 -0.05985 30 C 3 pz Ryd( 3p) 0.00373 0.88016 31 C 3 dxy Ryd( 3d) 0.00055 2.22734 32 C 3 dxz Ryd( 3d) 0.00042 2.35697 33 C 3 dyz Ryd( 3d) 0.00063 2.31009 34 C 3 dx2y2 Ryd( 3d) 0.00055 2.31235 35 C 3 dz2 Ryd( 3d) 0.00041 2.12817 36 H 4 S Val( 1S) 0.76673 0.10185 37 H 4 S Ryd( 2S) 0.00099 0.59812 38 H 4 px Ryd( 2p) 0.00019 2.48783 39 H 4 py Ryd( 2p) 0.00016 2.61505 40 H 4 pz Ryd( 2p) 0.00027 2.69423 41 C 5 S Cor( 1S) 1.99920 -10.05301 42 C 5 S Val( 2S) 1.07490 -0.22759 43 C 5 S Ryd( 3S) 0.00136 1.22427 44 C 5 S Ryd( 4S) 0.00004 4.37058 45 C 5 px Val( 2p) 1.00998 -0.07644 46 C 5 px Ryd( 3p) 0.00383 0.67372 47 C 5 py Val( 2p) 1.19182 -0.05291 48 C 5 py Ryd( 3p) 0.00354 0.88759 49 C 5 pz Val( 2p) 1.14846 -0.06072 50 C 5 pz Ryd( 3p) 0.00228 0.68382 51 C 5 dxy Ryd( 3d) 0.00032 2.13754 52 C 5 dxz Ryd( 3d) 0.00035 2.25426 53 C 5 dyz Ryd( 3d) 0.00040 2.26070 54 C 5 dx2y2 Ryd( 3d) 0.00078 2.34114 55 C 5 dz2 Ryd( 3d) 0.00075 2.34203 56 H 6 S Val( 1S) 0.76346 0.10071 57 H 6 S Ryd( 2S) 0.00064 0.61806 58 H 6 px Ryd( 2p) 0.00011 2.32608 59 H 6 py Ryd( 2p) 0.00041 3.02084 60 H 6 pz Ryd( 2p) 0.00008 2.36699 61 H 7 S Val( 1S) 0.76696 0.09717 62 H 7 S Ryd( 2S) 0.00086 0.69887 63 H 7 px Ryd( 2p) 0.00018 2.34513 64 H 7 py Ryd( 2p) 0.00011 2.47779 65 H 7 pz Ryd( 2p) 0.00035 2.90140 66 C 8 S Cor( 1S) 1.99920 -10.05303 67 C 8 S Val( 2S) 1.07491 -0.22761 68 C 8 S Ryd( 3S) 0.00136 1.22448 69 C 8 S Ryd( 4S) 0.00004 4.37055 70 C 8 px Val( 2p) 1.01002 -0.07643 71 C 8 px Ryd( 3p) 0.00383 0.67350 72 C 8 py Val( 2p) 1.19193 -0.05293 73 C 8 py Ryd( 3p) 0.00354 0.88780 74 C 8 pz Val( 2p) 1.14827 -0.06075 75 C 8 pz Ryd( 3p) 0.00228 0.68361 76 C 8 dxy Ryd( 3d) 0.00032 2.13754 77 C 8 dxz Ryd( 3d) 0.00035 2.25454 78 C 8 dyz Ryd( 3d) 0.00040 2.26076 79 C 8 dx2y2 Ryd( 3d) 0.00078 2.34137 80 C 8 dz2 Ryd( 3d) 0.00075 2.34141 81 H 9 S Val( 1S) 0.76697 0.09716 82 H 9 S Ryd( 2S) 0.00086 0.69887 83 H 9 px Ryd( 2p) 0.00018 2.34521 84 H 9 py Ryd( 2p) 0.00011 2.47814 85 H 9 pz Ryd( 2p) 0.00035 2.90084 86 H 10 S Val( 1S) 0.76345 0.10070 87 H 10 S Ryd( 2S) 0.00064 0.61803 88 H 10 px Ryd( 2p) 0.00011 2.32608 89 H 10 py Ryd( 2p) 0.00041 3.02095 90 H 10 pz Ryd( 2p) 0.00008 2.36683 91 C 11 S Cor( 1S) 1.99916 -10.04920 92 C 11 S Val( 2S) 1.08014 -0.23441 93 C 11 S Ryd( 3S) 0.00208 1.18668 94 C 11 S Ryd( 4S) 0.00004 4.34615 95 C 11 px Val( 2p) 1.02881 -0.08024 96 C 11 px Ryd( 3p) 0.00325 0.72593 97 C 11 py Val( 2p) 1.13183 -0.05024 98 C 11 py Ryd( 3p) 0.00357 0.59534 99 C 11 pz Val( 2p) 1.21598 -0.05271 100 C 11 pz Ryd( 3p) 0.00338 0.88039 101 C 11 dxy Ryd( 3d) 0.00061 2.07686 102 C 11 dxz Ryd( 3d) 0.00031 2.11481 103 C 11 dyz Ryd( 3d) 0.00072 2.52263 104 C 11 dx2y2 Ryd( 3d) 0.00044 2.31375 105 C 11 dz2 Ryd( 3d) 0.00046 2.29343 106 H 12 S Val( 1S) 0.76596 0.09917 107 H 12 S Ryd( 2S) 0.00075 0.63992 108 H 12 px Ryd( 2p) 0.00021 2.44670 109 H 12 py Ryd( 2p) 0.00016 2.55192 110 H 12 pz Ryd( 2p) 0.00025 2.72068 111 H 13 S Val( 1S) 0.76043 0.10969 112 H 13 S Ryd( 2S) 0.00072 0.63964 113 H 13 px Ryd( 2p) 0.00015 2.30406 114 H 13 py Ryd( 2p) 0.00016 2.55719 115 H 13 pz Ryd( 2p) 0.00031 2.86983 116 C 14 S Cor( 1S) 1.99916 -10.04922 117 C 14 S Val( 2S) 1.08015 -0.23442 118 C 14 S Ryd( 3S) 0.00208 1.18680 119 C 14 S Ryd( 4S) 0.00004 4.34618 120 C 14 px Val( 2p) 1.02883 -0.08023 121 C 14 px Ryd( 3p) 0.00325 0.72605 122 C 14 py Val( 2p) 1.13184 -0.05026 123 C 14 py Ryd( 3p) 0.00357 0.59535 124 C 14 pz Val( 2p) 1.21585 -0.05272 125 C 14 pz Ryd( 3p) 0.00338 0.88034 126 C 14 dxy Ryd( 3d) 0.00061 2.07759 127 C 14 dxz Ryd( 3d) 0.00030 2.11469 128 C 14 dyz Ryd( 3d) 0.00072 2.52194 129 C 14 dx2y2 Ryd( 3d) 0.00044 2.31334 130 C 14 dz2 Ryd( 3d) 0.00046 2.29398 131 H 15 S Val( 1S) 0.76046 0.10969 132 H 15 S Ryd( 2S) 0.00072 0.63963 133 H 15 px Ryd( 2p) 0.00015 2.30428 134 H 15 py Ryd( 2p) 0.00016 2.55585 135 H 15 pz Ryd( 2p) 0.00031 2.87101 136 H 16 S Val( 1S) 0.76588 0.09918 137 H 16 S Ryd( 2S) 0.00075 0.63997 138 H 16 px Ryd( 2p) 0.00021 2.44684 139 H 16 py Ryd( 2p) 0.00016 2.55331 140 H 16 pz Ryd( 2p) 0.00024 2.71922 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.26070 1.99905 4.24741 0.01424 6.26070 H 2 0.23165 0.00000 0.76674 0.00161 0.76835 C 3 -0.26067 1.99905 4.24738 0.01424 6.26067 H 4 0.23166 0.00000 0.76673 0.00161 0.76834 C 5 -0.43801 1.99920 4.42516 0.01365 6.43801 H 6 0.23529 0.00000 0.76346 0.00125 0.76471 H 7 0.23154 0.00000 0.76696 0.00150 0.76846 C 8 -0.43798 1.99920 4.42513 0.01365 6.43798 H 9 0.23153 0.00000 0.76697 0.00150 0.76847 H 10 0.23530 0.00000 0.76345 0.00125 0.76470 C 11 -0.47077 1.99916 4.45676 0.01485 6.47077 H 12 0.23267 0.00000 0.76596 0.00137 0.76733 H 13 0.23823 0.00000 0.76043 0.00134 0.76177 C 14 -0.47068 1.99916 4.45667 0.01485 6.47068 H 15 0.23820 0.00000 0.76046 0.00134 0.76180 H 16 0.23274 0.00000 0.76588 0.00137 0.76726 ======================================================================= * Total * 0.00000 11.99483 33.90555 0.09962 46.00000 Natural Population -------------------------------------------------------- Core 11.99483 ( 99.9569% of 12) Valence 33.90555 ( 99.7222% of 34) Natural Minimal Basis 45.90038 ( 99.7834% of 46) Natural Rydberg Basis 0.09962 ( 0.2166% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.28)3p( 0.01) H 2 1S( 0.77) C 3 [core]2S( 0.96)2p( 3.28)3p( 0.01) H 4 1S( 0.77) C 5 [core]2S( 1.07)2p( 3.35)3p( 0.01) H 6 1S( 0.76) H 7 1S( 0.77) C 8 [core]2S( 1.07)2p( 3.35)3p( 0.01) H 9 1S( 0.77) H 10 1S( 0.76) C 11 [core]2S( 1.08)2p( 3.38)3p( 0.01) H 12 1S( 0.77) H 13 1S( 0.76) C 14 [core]2S( 1.08)2p( 3.38)3p( 0.01) H 15 1S( 0.76) H 16 1S( 0.77) 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 42.82284 3.17716 6 14 0 3 3 3 0.58 2(2) 1.90 42.82284 3.17716 6 14 0 3 3 3 0.58 3(1) 1.80 42.82284 3.17716 6 14 0 3 3 3 0.58 4(2) 1.80 42.82284 3.17716 6 14 0 3 3 3 0.58 5(1) 1.70 44.96314 1.03686 6 17 0 0 0 3 0.36 6(2) 1.70 44.96314 1.03686 6 17 0 0 0 3 0.36 7(1) 1.60 44.96314 1.03686 6 17 0 0 0 3 0.36 8(2) 1.60 44.13503 1.86497 6 16 0 1 1 3 0.53 9(3) 1.60 44.96314 1.03686 6 17 0 0 0 3 0.36 10(1) 1.50 44.96314 1.03686 6 17 0 0 0 3 0.36 11(2) 1.50 44.13503 1.86497 6 16 0 1 1 3 0.53 12(3) 1.50 44.96314 1.03686 6 17 0 0 0 3 0.36 13(1) 1.70 44.96314 1.03686 6 17 0 0 0 3 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99478 ( 99.956% of 12) Valence Lewis 32.96836 ( 96.966% of 34) ================== ============================ Total Lewis 44.96314 ( 97.746% of 46) ----------------------------------------------------- Valence non-Lewis 0.97785 ( 2.126% of 46) Rydberg non-Lewis 0.05901 ( 0.128% of 46) ================== ============================ Total non-Lewis 1.03686 ( 2.254% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97838) BD ( 1) C 1 - H 2 ( 61.66%) 0.7852* C 1 s( 28.60%)p 2.50( 71.36%)d 0.00( 0.04%) 0.0004 -0.5346 -0.0158 0.0009 0.4178 -0.0034 -0.3948 0.0057 0.6189 -0.0114 0.0072 -0.0132 0.0120 0.0005 -0.0068 ( 38.34%) 0.6192* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0016 -0.0112 0.0111 -0.0158 2. (1.98134) BD ( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) 0.0000 0.5941 -0.0064 0.0014 -0.0683 -0.0191 -0.7990 -0.0170 0.0491 -0.0200 -0.0001 0.0016 -0.0014 -0.0168 -0.0095 ( 50.00%) 0.7071* C 3 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) 0.0000 0.5941 -0.0064 0.0014 -0.0685 -0.0191 0.7991 0.0170 0.0485 -0.0200 0.0001 0.0016 0.0014 -0.0168 -0.0095 3. (1.98785) BD ( 1) C 1 - C 5 ( 50.40%) 0.7099* C 1 s( 36.08%)p 1.77( 63.88%)d 0.00( 0.04%) 0.0001 -0.6006 0.0120 0.0003 -0.4556 -0.0073 -0.4368 -0.0313 -0.4893 -0.0027 -0.0109 -0.0129 -0.0089 -0.0023 0.0004 ( 49.60%) 0.7043* C 5 s( 36.68%)p 1.73( 63.27%)d 0.00( 0.05%) -0.0002 -0.6053 0.0196 -0.0026 0.5308 0.0359 0.4115 0.0017 0.4243 0.0201 -0.0138 -0.0131 -0.0086 -0.0033 0.0025 4. (1.72466) BD ( 2) C 1 - C 5 ( 51.12%) 0.7150* C 1 s( 0.02%)p99.99( 99.95%)d 2.21( 0.04%) -0.0006 -0.0125 0.0018 0.0002 0.7824 -0.0200 -0.1136 0.0017 -0.6115 0.0083 0.0001 0.0001 -0.0031 0.0125 -0.0137 ( 48.88%) 0.6992* C 5 s( 2.32%)p42.12( 97.63%)d 0.02( 0.05%) 0.0011 0.1516 0.0144 0.0019 0.7837 -0.0341 -0.2034 0.0055 -0.5653 0.0094 -0.0068 0.0008 0.0108 -0.0120 0.0135 5. (1.97838) BD ( 1) C 3 - H 4 ( 61.66%) 0.7852* C 3 s( 28.60%)p 2.49( 71.36%)d 0.00( 0.04%) 0.0004 -0.5346 -0.0158 0.0009 0.4178 -0.0034 0.3953 -0.0057 0.6185 -0.0114 -0.0072 -0.0132 -0.0120 0.0005 -0.0068 ( 38.34%) 0.6192* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0016 -0.0112 -0.0111 -0.0158 6. (1.98785) BD ( 1) C 3 - C 8 ( 50.40%) 0.7099* C 3 s( 36.08%)p 1.77( 63.88%)d 0.00( 0.04%) 0.0001 -0.6006 0.0120 0.0003 -0.4557 -0.0073 0.4364 0.0313 -0.4896 -0.0027 0.0109 -0.0129 0.0089 -0.0024 0.0004 ( 49.60%) 0.7043* C 8 s( 36.68%)p 1.73( 63.28%)d 0.00( 0.05%) -0.0002 -0.6053 0.0196 -0.0026 0.5312 0.0359 -0.4109 -0.0017 0.4244 0.0201 0.0138 -0.0131 0.0086 -0.0033 0.0025 7. (1.72450) BD ( 2) C 3 - C 8 ( 51.12%) 0.7150* C 3 s( 0.02%)p99.99( 99.95%)d 2.23( 0.04%) -0.0006 -0.0124 0.0018 0.0002 0.7823 -0.0200 0.1133 -0.0017 -0.6117 0.0083 -0.0001 0.0000 0.0030 0.0125 -0.0137 ( 48.88%) 0.6992* C 8 s( 2.32%)p42.03( 97.63%)d 0.02( 0.05%) 0.0011 0.1517 0.0144 0.0019 0.7833 -0.0341 0.2031 -0.0055 -0.5658 0.0094 0.0068 0.0009 -0.0108 -0.0120 0.0136 8. (1.98852) BD ( 1) C 5 - H 6 ( 61.78%) 0.7860* C 5 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.05%) -0.0001 0.5447 0.0011 -0.0015 0.0463 0.0042 0.8322 0.0040 -0.0891 0.0124 -0.0003 0.0013 -0.0037 -0.0188 -0.0105 ( 38.22%) 0.6183* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0009 -0.0012 -0.0225 0.0022 9. (1.97746) BD ( 1) C 5 - H 7 ( 61.57%) 0.7847* C 5 s( 31.26%)p 2.20( 68.69%)d 0.00( 0.05%) -0.0001 0.5590 0.0119 -0.0006 0.3161 -0.0066 -0.3088 0.0234 0.7005 0.0170 -0.0025 0.0088 -0.0116 -0.0025 0.0166 ( 38.43%) 0.6199* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0017 -0.0066 0.0070 -0.0198 10. (1.97749) BD ( 1) C 8 - H 9 ( 61.57%) 0.7847* C 8 s( 31.26%)p 2.20( 68.69%)d 0.00( 0.05%) -0.0001 0.5590 0.0119 -0.0006 0.3162 -0.0066 0.3095 -0.0234 0.7002 0.0171 0.0025 0.0088 0.0116 -0.0026 0.0165 ( 38.43%) 0.6199* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0017 -0.0066 -0.0071 -0.0198 11. (1.98852) BD ( 1) C 8 - H 10 ( 61.78%) 0.7860* C 8 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.05%) 0.0001 -0.5447 -0.0011 0.0015 -0.0465 -0.0042 0.8323 0.0040 0.0883 -0.0124 -0.0003 -0.0013 -0.0037 0.0188 0.0105 ( 38.22%) 0.6183* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0009 0.0012 -0.0225 -0.0021 12. (1.98272) BD ( 1) C 11 - H 12 ( 61.64%) 0.7851* C 11 s( 30.43%)p 2.28( 69.52%)d 0.00( 0.05%) -0.0002 0.5515 0.0103 -0.0008 0.3372 0.0124 0.4247 0.0119 0.6330 -0.0110 0.0088 0.0143 0.0122 -0.0003 0.0068 ( 38.36%) 0.6194* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 -0.0107 -0.0111 -0.0159 13. (1.98429) BD ( 1) C 11 - H 13 ( 61.95%) 0.7871* C 11 s( 30.82%)p 2.24( 69.13%)d 0.00( 0.05%) -0.0002 0.5551 0.0098 -0.0008 -0.1316 0.0145 0.4272 0.0109 -0.7008 -0.0002 -0.0002 0.0020 -0.0149 -0.0052 0.0146 ( 38.05%) 0.6169* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 0.0024 -0.0112 0.0188 14. (1.99575) BD ( 1) C 11 - C 14 ( 50.00%) 0.7071* C 11 s( 37.62%)p 1.66( 62.34%)d 0.00( 0.04%) 0.0001 0.6128 -0.0261 0.0021 -0.0236 0.0082 -0.7880 -0.0414 0.0085 -0.0028 -0.0004 0.0005 -0.0001 -0.0184 -0.0096 ( 50.00%) 0.7071* C 14 s( 37.62%)p 1.66( 62.34%)d 0.00( 0.04%) 0.0001 0.6128 -0.0261 0.0021 -0.0230 0.0083 0.7880 0.0414 0.0103 -0.0027 0.0004 0.0005 0.0001 -0.0184 -0.0096 15. (1.74365) BD ( 2) C 11 - C 14 ( 50.01%) 0.7071* C 11 s( 1.15%)p85.95( 98.81%)d 0.04( 0.05%) -0.0006 -0.1047 -0.0229 -0.0009 0.9309 -0.0351 -0.1129 0.0063 -0.3277 0.0138 -0.0199 0.0019 0.0070 0.0011 0.0006 ( 49.99%) 0.7071* C 14 s( 1.15%)p85.89( 98.80%)d 0.04( 0.05%) -0.0006 -0.1048 -0.0230 -0.0009 0.9308 -0.0351 0.1129 -0.0063 -0.3278 0.0138 0.0199 0.0020 -0.0070 0.0011 0.0006 16. (1.98435) BD ( 1) C 14 - H 15 ( 61.95%) 0.7871* C 14 s( 30.81%)p 2.24( 69.14%)d 0.00( 0.05%) 0.0002 -0.5550 -0.0097 0.0008 0.1323 -0.0145 0.4255 0.0109 0.7018 0.0002 -0.0002 -0.0020 -0.0148 0.0052 -0.0146 ( 38.05%) 0.6169* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 -0.0025 -0.0112 -0.0189 17. (1.98265) BD ( 1) C 14 - H 16 ( 61.64%) 0.7851* C 14 s( 30.44%)p 2.28( 69.51%)d 0.00( 0.05%) 0.0002 -0.5516 -0.0103 0.0008 -0.3372 -0.0124 0.4265 0.0118 -0.6318 0.0111 0.0089 -0.0143 0.0122 0.0004 -0.0067 ( 38.36%) 0.6194* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 0.0107 -0.0111 0.0159 18. (1.99905) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99905) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99919) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0007 0.0000 0.0004 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99919) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0007 0.0000 -0.0004 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99915) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0006 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99915) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0006 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.00488) RY*( 1) C 1 s( 0.01%)p99.99( 93.87%)d99.99( 6.12%) 0.0000 0.0071 0.0039 0.0059 0.0111 0.5031 -0.0215 -0.2957 0.0117 0.7730 -0.1663 0.0699 -0.1462 0.0535 0.0663 25. (0.00301) RY*( 2) C 1 s( 1.68%)p57.17( 95.82%)d 1.49( 2.50%) 0.0000 0.0025 0.1293 0.0065 0.0123 -0.4932 0.0288 -0.8443 0.0229 -0.0270 -0.0250 0.0671 0.0117 0.0740 0.1195 26. (0.00093) RY*( 3) C 1 s( 23.34%)p 2.44( 57.05%)d 0.84( 19.61%) 0.0000 -0.0031 0.4819 0.0337 -0.0116 -0.4970 -0.0105 0.3360 0.0158 0.4584 0.3171 0.0532 -0.2949 0.0465 -0.0597 27. (0.00066) RY*( 4) C 1 s( 2.55%)p10.60( 27.00%)d27.66( 70.45%) 0.0000 0.0036 0.1564 0.0317 0.0030 0.3499 0.0026 -0.2090 0.0054 -0.3224 0.3762 -0.0666 -0.5490 0.3754 -0.3409 28. (0.00020) RY*( 5) C 1 s( 64.02%)p 0.16( 9.97%)d 0.41( 26.01%) 0.0000 0.0043 0.8001 0.0056 0.0120 0.2358 -0.0107 0.0454 0.0087 -0.2041 -0.3789 0.0729 0.2532 0.1754 0.1281 29. (0.00011) RY*( 6) C 1 s( 3.22%)p 0.35( 1.12%)d29.74( 95.67%) 0.0000 -0.0009 0.1606 -0.0798 0.0101 -0.0442 0.0202 -0.0845 0.0091 -0.0384 -0.3959 -0.3026 -0.3166 -0.6330 -0.4554 30. (0.00004) RY*( 7) C 1 s( 80.71%)p 0.01( 0.51%)d 0.23( 18.78%) 31. (0.00001) RY*( 8) C 1 s( 7.71%)p 1.25( 9.66%)d10.72( 82.64%) 32. (0.00001) RY*( 9) C 1 s( 16.20%)p 0.07( 1.07%)d 5.11( 82.73%) 33. (0.00001) RY*(10) C 1 s( 0.57%)p 7.14( 4.08%)d99.99( 95.35%) 34. (0.00100) RY*( 1) H 2 s( 99.87%)p 0.00( 0.13%) -0.0021 0.9993 0.0215 0.0111 0.0273 35. (0.00014) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0006 0.0058 0.7028 -0.2051 -0.6812 36. (0.00007) RY*( 3) H 2 s( 0.07%)p99.99( 99.93%) 37. (0.00001) RY*( 4) H 2 s( 0.11%)p99.99( 99.89%) 38. (0.00488) RY*( 1) C 3 s( 0.01%)p99.99( 93.87%)d99.99( 6.12%) 0.0000 0.0071 0.0040 0.0059 0.0111 0.5029 0.0215 0.2964 0.0117 0.7728 0.1664 0.0697 0.1464 0.0533 0.0660 39. (0.00301) RY*( 2) C 3 s( 1.68%)p57.21( 95.82%)d 1.49( 2.50%) 0.0000 0.0025 0.1292 0.0065 0.0123 -0.4933 -0.0288 0.8442 0.0229 -0.0278 0.0251 0.0671 -0.0114 0.0740 0.1195 40. (0.00093) RY*( 3) C 3 s( 23.32%)p 2.45( 57.15%)d 0.84( 19.53%) 0.0000 -0.0031 0.4817 0.0336 -0.0116 -0.4974 0.0105 -0.3359 0.0158 0.4591 -0.3166 0.0533 0.2942 0.0459 -0.0597 41. (0.00066) RY*( 4) C 3 s( 2.56%)p10.51( 26.90%)d27.56( 70.54%) 0.0000 0.0037 0.1568 0.0317 0.0030 0.3492 -0.0026 0.2083 0.0054 -0.3219 -0.3766 -0.0668 0.5491 0.3754 -0.3416 42. (0.00020) RY*( 5) C 3 s( 64.04%)p 0.16( 9.97%)d 0.41( 25.99%) 0.0000 0.0042 0.8002 0.0057 0.0120 0.2358 0.0107 -0.0455 0.0086 -0.2042 0.3789 0.0730 -0.2527 0.1754 0.1283 43. (0.00011) RY*( 6) C 3 s( 3.21%)p 0.35( 1.12%)d29.79( 95.67%) 0.0000 -0.0009 0.1605 -0.0797 0.0101 -0.0442 -0.0201 0.0845 0.0091 -0.0385 0.3955 -0.3031 0.3156 -0.6332 -0.4559 44. (0.00004) RY*( 7) C 3 s( 80.74%)p 0.01( 0.51%)d 0.23( 18.75%) 45. (0.00001) RY*( 8) C 3 s( 7.69%)p 1.26( 9.66%)d10.75( 82.65%) 46. (0.00001) RY*( 9) C 3 s( 16.19%)p 0.07( 1.07%)d 5.11( 82.74%) 47. (0.00001) RY*(10) C 3 s( 0.57%)p 7.16( 4.08%)d99.99( 95.35%) 48. (0.00100) RY*( 1) H 4 s( 99.87%)p 0.00( 0.13%) -0.0021 0.9993 0.0215 -0.0111 0.0273 49. (0.00014) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0006 0.0057 0.7028 0.2045 -0.6814 50. (0.00007) RY*( 3) H 4 s( 0.07%)p99.99( 99.93%) 51. (0.00001) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 52. (0.00345) RY*( 1) C 5 s( 1.51%)p60.92( 92.24%)d 4.12( 6.25%) 0.0000 -0.0163 0.1220 0.0007 -0.0089 -0.2088 0.0174 0.8743 -0.0052 -0.3376 -0.0726 0.0824 -0.0656 0.1720 0.1285 53. (0.00152) RY*( 2) C 5 s( 2.07%)p46.23( 95.87%)d 0.99( 2.06%) 0.0000 -0.0171 -0.0897 0.1114 0.0070 -0.7974 0.0266 -0.3515 0.0357 -0.4442 -0.0061 0.0392 0.0075 -0.0892 0.1047 54. (0.00113) RY*( 3) C 5 s( 46.26%)p 1.10( 51.08%)d 0.06( 2.66%) 0.0000 -0.0165 0.6773 0.0597 -0.0362 -0.4036 0.0024 0.0576 -0.0022 0.5859 0.1071 0.0426 -0.0192 -0.1125 0.0170 55. (0.00064) RY*( 4) C 5 s( 14.09%)p 1.52( 21.36%)d 4.58( 64.55%) 0.0000 0.0024 0.3602 0.1057 -0.0126 0.3270 -0.0023 -0.0799 -0.0041 -0.3165 -0.0097 0.2100 0.1936 -0.5139 0.5475 56. (0.00007) RY*( 5) C 5 s( 3.08%)p 1.96( 6.05%)d29.49( 90.87%) 57. (0.00006) RY*( 6) C 5 s( 20.36%)p 0.45( 9.16%)d 3.46( 70.48%) 58. (0.00002) RY*( 7) C 5 s( 10.38%)p 0.72( 7.48%)d 7.91( 82.13%) 59. (0.00001) RY*( 8) C 5 s( 5.55%)p 1.27( 7.06%)d15.74( 87.39%) 60. (0.00001) RY*( 9) C 5 s( 6.94%)p 1.13( 7.81%)d12.28( 85.25%) 61. (0.00000) RY*(10) C 5 s( 89.82%)p 0.02( 2.00%)d 0.09( 8.18%) 62. (0.00065) RY*( 1) H 6 s( 97.91%)p 0.02( 2.09%) -0.0016 0.9895 0.0115 -0.0459 -0.1366 63. (0.00013) RY*( 2) H 6 s( 0.62%)p99.99( 99.38%) 0.0000 0.0785 -0.8777 0.0925 0.4636 64. (0.00005) RY*( 3) H 6 s( 1.42%)p69.66( 98.58%) 65. (0.00001) RY*( 4) H 6 s( 0.11%)p99.99( 99.89%) 66. (0.00087) RY*( 1) H 7 s( 99.78%)p 0.00( 0.22%) -0.0013 0.9989 -0.0306 -0.0295 0.0208 67. (0.00017) RY*( 2) H 7 s( 0.08%)p99.99( 99.92%) -0.0002 0.0280 0.8854 -0.2472 -0.3927 68. (0.00007) RY*( 3) H 7 s( 0.10%)p99.99( 99.90%) 69. (0.00002) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 70. (0.00345) RY*( 1) C 8 s( 1.51%)p61.30( 92.25%)d 4.15( 6.25%) 0.0000 -0.0163 0.1216 0.0007 -0.0088 -0.2083 -0.0174 -0.8746 -0.0051 -0.3372 0.0728 0.0822 0.0659 0.1720 0.1283 71. (0.00152) RY*( 2) C 8 s( 2.08%)p46.01( 95.87%)d 0.98( 2.05%) 0.0000 -0.0171 -0.0902 0.1114 0.0070 -0.7977 -0.0265 0.3508 0.0357 -0.4441 0.0060 0.0393 -0.0073 -0.0890 0.1046 72. (0.00113) RY*( 3) C 8 s( 46.34%)p 1.10( 50.98%)d 0.06( 2.68%) 0.0000 -0.0166 0.6779 0.0599 -0.0362 -0.4033 -0.0024 -0.0576 -0.0021 0.5853 -0.1070 0.0431 0.0190 -0.1130 0.0181 73. (0.00064) RY*( 4) C 8 s( 13.99%)p 1.53( 21.43%)d 4.62( 64.58%) 0.0000 0.0024 0.3588 0.1057 -0.0125 0.3270 0.0023 0.0799 -0.0041 -0.3174 0.0098 0.2107 -0.1933 -0.5137 0.5478 74. (0.00007) RY*( 5) C 8 s( 3.07%)p 1.97( 6.04%)d29.64( 90.89%) 75. (0.00006) RY*( 6) C 8 s( 20.34%)p 0.45( 9.16%)d 3.47( 70.51%) 76. (0.00002) RY*( 7) C 8 s( 10.41%)p 0.72( 7.49%)d 7.88( 82.09%) 77. (0.00001) RY*( 8) C 8 s( 5.56%)p 1.27( 7.07%)d15.71( 87.37%) 78. (0.00001) RY*( 9) C 8 s( 6.96%)p 1.12( 7.83%)d12.24( 85.21%) 79. (0.00000) RY*(10) C 8 s( 89.81%)p 0.02( 2.01%)d 0.09( 8.18%) 80. (0.00087) RY*( 1) H 9 s( 99.78%)p 0.00( 0.22%) -0.0013 0.9989 -0.0301 0.0296 0.0206 81. (0.00017) RY*( 2) H 9 s( 0.08%)p99.99( 99.92%) -0.0002 0.0275 0.8853 0.2468 -0.3932 82. (0.00007) RY*( 3) H 9 s( 0.10%)p99.99( 99.90%) 83. (0.00002) RY*( 4) H 9 s( 0.09%)p99.99( 99.91%) 84. (0.00066) RY*( 1) H 10 s( 97.92%)p 0.02( 2.08%) -0.0016 0.9895 0.0116 0.0456 -0.1365 85. (0.00013) RY*( 2) H 10 s( 0.62%)p99.99( 99.38%) 0.0000 0.0786 -0.8774 -0.0924 0.4641 86. (0.00005) RY*( 3) H 10 s( 1.41%)p69.94( 98.59%) 87. (0.00001) RY*( 4) H 10 s( 0.11%)p99.99( 99.89%) 88. (0.00357) RY*( 1) C 11 s( 0.13%)p99.99( 93.26%)d50.61( 6.61%) 0.0000 0.0009 0.0361 -0.0002 0.0044 0.3446 -0.0025 0.0468 0.0120 0.9008 -0.0826 -0.0119 -0.2428 -0.0053 0.0120 89. (0.00173) RY*( 2) C 11 s( 10.57%)p 8.39( 88.72%)d 0.07( 0.71%) 0.0000 0.0069 0.3164 -0.0745 0.0032 0.2096 -0.0502 0.9081 -0.0037 -0.1268 -0.0461 0.0120 0.0659 -0.0195 0.0119 90. (0.00138) RY*( 3) C 11 s( 40.65%)p 1.26( 51.22%)d 0.20( 8.13%) 0.0000 -0.0241 0.6270 0.1136 0.0382 0.5729 -0.0119 -0.3650 -0.0145 -0.2212 0.1969 0.0923 -0.0487 -0.1579 0.0817 91. (0.00077) RY*( 4) C 11 s( 13.25%)p 2.89( 38.30%)d 3.66( 48.44%) 0.0000 0.0093 0.3575 0.0680 -0.0017 -0.5807 -0.0143 0.0838 0.0020 0.1963 0.6191 0.0973 -0.2317 -0.1356 0.1403 92. (0.00007) RY*( 5) C 11 s( 6.82%)p 0.59( 4.05%)d13.07( 89.13%) 93. (0.00005) RY*( 6) C 11 s( 19.10%)p 0.37( 7.07%)d 3.86( 73.83%) 94. (0.00000) RY*( 7) C 11 s( 0.14%)p27.13( 3.75%)d99.99( 96.12%) 95. (0.00000) RY*( 8) C 11 s( 98.42%)p 0.01( 1.27%)d 0.00( 0.31%) 96. (0.00001) RY*( 9) C 11 s( 10.81%)p 1.09( 11.81%)d 7.15( 77.37%) 97. (0.00001) RY*(10) C 11 s( 0.07%)p10.32( 0.75%)d99.99( 99.17%) 98. (0.00076) RY*( 1) H 12 s( 98.73%)p 0.01( 1.27%) -0.0018 0.9936 -0.0439 -0.0891 0.0530 99. (0.00016) RY*( 2) H 12 s( 0.03%)p99.99( 99.97%) -0.0003 0.0182 0.8586 -0.4059 -0.3125 100. (0.00005) RY*( 3) H 12 s( 1.19%)p82.71( 98.81%) 101. (0.00001) RY*( 4) H 12 s( 0.09%)p99.99( 99.91%) 102. (0.00073) RY*( 1) H 13 s( 98.91%)p 0.01( 1.09%) -0.0019 0.9945 -0.0281 -0.0986 -0.0195 103. (0.00016) RY*( 2) H 13 s( 0.01%)p99.99( 99.99%) 0.0008 0.0116 -0.9081 0.3229 0.2665 104. (0.00006) RY*( 3) H 13 s( 1.01%)p97.61( 98.99%) 105. (0.00001) RY*( 4) H 13 s( 0.11%)p99.99( 99.89%) 106. (0.00357) RY*( 1) C 14 s( 0.13%)p99.99( 93.26%)d51.29( 6.61%) 0.0000 0.0009 0.0359 -0.0002 0.0043 0.3439 0.0024 -0.0492 0.0120 0.9010 0.0825 -0.0114 0.2429 -0.0046 0.0131 107. (0.00173) RY*( 2) C 14 s( 10.66%)p 8.31( 88.63%)d 0.07( 0.70%) 0.0000 0.0069 0.3179 -0.0743 0.0034 0.2096 0.0502 -0.9073 -0.0036 -0.1289 0.0454 0.0122 -0.0655 -0.0200 0.0119 108. (0.00138) RY*( 3) C 14 s( 40.62%)p 1.26( 51.23%)d 0.20( 8.15%) 0.0000 -0.0241 0.6266 0.1137 0.0382 0.5726 0.0118 0.3667 -0.0145 -0.2195 -0.1974 0.0920 0.0490 -0.1581 0.0818 109. (0.00077) RY*( 4) C 14 s( 13.19%)p 2.91( 38.35%)d 3.67( 48.46%) 0.0000 0.0093 0.3567 0.0679 -0.0017 -0.5814 0.0143 -0.0835 0.0020 0.1959 -0.6192 0.0975 0.2314 -0.1355 0.1404 110. (0.00007) RY*( 5) C 14 s( 6.81%)p 0.59( 4.04%)d13.09( 89.15%) 111. (0.00005) RY*( 6) C 14 s( 19.12%)p 0.37( 7.09%)d 3.86( 73.80%) 112. (0.00000) RY*( 7) C 14 s( 0.14%)p26.72( 3.73%)d99.99( 96.14%) 113. (0.00000) RY*( 8) C 14 s( 98.42%)p 0.01( 1.27%)d 0.00( 0.31%) 114. (0.00001) RY*( 9) C 14 s( 10.82%)p 1.09( 11.83%)d 7.15( 77.35%) 115. (0.00001) RY*(10) C 14 s( 0.07%)p10.97( 0.77%)d99.99( 99.16%) 116. (0.00073) RY*( 1) H 15 s( 98.91%)p 0.01( 1.09%) -0.0019 0.9946 -0.0284 0.0984 -0.0191 117. (0.00016) RY*( 2) H 15 s( 0.01%)p99.99( 99.99%) 0.0008 0.0112 -0.9080 -0.3232 0.2665 118. (0.00006) RY*( 3) H 15 s( 1.01%)p97.81( 98.99%) 119. (0.00001) RY*( 4) H 15 s( 0.11%)p99.99( 99.89%) 120. (0.00076) RY*( 1) H 16 s( 98.73%)p 0.01( 1.27%) -0.0018 0.9936 -0.0439 0.0888 0.0534 121. (0.00016) RY*( 2) H 16 s( 0.03%)p99.99( 99.97%) -0.0003 0.0184 0.8586 0.4063 -0.3121 122. (0.00005) RY*( 3) H 16 s( 1.19%)p82.86( 98.81%) 123. (0.00001) RY*( 4) H 16 s( 0.09%)p99.99( 99.91%) 124. (0.01389) BD*( 1) C 1 - H 2 ( 38.34%) 0.6192* C 1 s( 28.60%)p 2.50( 71.36%)d 0.00( 0.04%) -0.0004 0.5346 0.0158 -0.0009 -0.4178 0.0034 0.3948 -0.0057 -0.6189 0.0114 -0.0072 0.0132 -0.0120 -0.0005 0.0068 ( 61.66%) -0.7852* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0016 0.0112 -0.0111 0.0158 125. (0.01806) BD*( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) 0.0000 0.5941 -0.0064 0.0014 -0.0683 -0.0191 -0.7990 -0.0170 0.0491 -0.0200 -0.0001 0.0016 -0.0014 -0.0168 -0.0095 ( 50.00%) -0.7071* C 3 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) 0.0000 0.5941 -0.0064 0.0014 -0.0685 -0.0191 0.7991 0.0170 0.0485 -0.0200 0.0001 0.0016 0.0014 -0.0168 -0.0095 126. (0.01102) BD*( 1) C 1 - C 5 ( 49.60%) 0.7043* C 1 s( 36.08%)p 1.77( 63.88%)d 0.00( 0.04%) -0.0001 0.6006 -0.0120 -0.0003 0.4556 0.0073 0.4368 0.0313 0.4893 0.0027 0.0109 0.0129 0.0089 0.0023 -0.0004 ( 50.40%) -0.7099* C 5 s( 36.68%)p 1.73( 63.27%)d 0.00( 0.05%) 0.0002 0.6053 -0.0196 0.0026 -0.5308 -0.0359 -0.4115 -0.0017 -0.4243 -0.0201 0.0138 0.0131 0.0086 0.0033 -0.0025 127. (0.28231) BD*( 2) C 1 - C 5 ( 48.88%) 0.6992* C 1 s( 0.02%)p99.99( 99.95%)d 2.21( 0.04%) 0.0006 0.0125 -0.0018 -0.0002 -0.7824 0.0200 0.1136 -0.0017 0.6115 -0.0083 -0.0001 -0.0001 0.0031 -0.0125 0.0137 ( 51.12%) -0.7150* C 5 s( 2.32%)p42.12( 97.63%)d 0.02( 0.05%) -0.0011 -0.1516 -0.0144 -0.0019 -0.7837 0.0341 0.2034 -0.0055 0.5653 -0.0094 0.0068 -0.0008 -0.0108 0.0120 -0.0135 128. (0.01389) BD*( 1) C 3 - H 4 ( 38.34%) 0.6192* C 3 s( 28.60%)p 2.49( 71.36%)d 0.00( 0.04%) -0.0004 0.5346 0.0158 -0.0009 -0.4178 0.0034 -0.3953 0.0057 -0.6185 0.0114 0.0072 0.0132 0.0120 -0.0005 0.0068 ( 61.66%) -0.7852* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0016 0.0112 0.0111 0.0158 129. (0.01102) BD*( 1) C 3 - C 8 ( 49.60%) 0.7043* C 3 s( 36.08%)p 1.77( 63.88%)d 0.00( 0.04%) -0.0001 0.6006 -0.0120 -0.0003 0.4557 0.0073 -0.4364 -0.0313 0.4896 0.0027 -0.0109 0.0129 -0.0089 0.0024 -0.0004 ( 50.40%) -0.7099* C 8 s( 36.68%)p 1.73( 63.28%)d 0.00( 0.05%) 0.0002 0.6053 -0.0196 0.0026 -0.5312 -0.0359 0.4109 0.0017 -0.4244 -0.0201 -0.0138 0.0131 -0.0086 0.0033 -0.0025 130. (0.28235) BD*( 2) C 3 - C 8 ( 48.88%) 0.6992* C 3 s( 0.02%)p99.99( 99.95%)d 2.23( 0.04%) 0.0006 0.0124 -0.0018 -0.0002 -0.7823 0.0200 -0.1133 0.0017 0.6117 -0.0083 0.0001 0.0000 -0.0030 -0.0125 0.0137 ( 51.12%) -0.7150* C 8 s( 2.32%)p42.03( 97.63%)d 0.02( 0.05%) -0.0011 -0.1517 -0.0144 -0.0019 -0.7833 0.0341 -0.2031 0.0055 0.5658 -0.0094 -0.0068 -0.0009 0.0108 0.0120 -0.0136 131. (0.00609) BD*( 1) C 5 - H 6 ( 38.22%) 0.6183* C 5 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.05%) 0.0001 -0.5447 -0.0011 0.0015 -0.0463 -0.0042 -0.8322 -0.0040 0.0891 -0.0124 0.0003 -0.0013 0.0037 0.0188 0.0105 ( 61.78%) -0.7860* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0009 0.0012 0.0225 -0.0022 132. (0.01215) BD*( 1) C 5 - H 7 ( 38.43%) 0.6199* C 5 s( 31.26%)p 2.20( 68.69%)d 0.00( 0.05%) 0.0001 -0.5590 -0.0119 0.0006 -0.3161 0.0066 0.3088 -0.0234 -0.7005 -0.0170 0.0025 -0.0088 0.0116 0.0025 -0.0166 ( 61.57%) -0.7847* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0017 0.0066 -0.0070 0.0198 133. (0.01215) BD*( 1) C 8 - H 9 ( 38.43%) 0.6199* C 8 s( 31.26%)p 2.20( 68.69%)d 0.00( 0.05%) 0.0001 -0.5590 -0.0119 0.0006 -0.3162 0.0066 -0.3095 0.0234 -0.7002 -0.0171 -0.0025 -0.0088 -0.0116 0.0026 -0.0165 ( 61.57%) -0.7847* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0017 0.0066 0.0071 0.0198 134. (0.00609) BD*( 1) C 8 - H 10 ( 38.22%) 0.6183* C 8 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.05%) -0.0001 0.5447 0.0011 -0.0015 0.0465 0.0042 -0.8323 -0.0040 -0.0883 0.0124 0.0003 0.0013 0.0037 -0.0188 -0.0105 ( 61.78%) -0.7860* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0009 -0.0012 0.0225 0.0021 135. (0.00925) BD*( 1) C 11 - H 12 ( 38.36%) 0.6194* C 11 s( 30.43%)p 2.28( 69.52%)d 0.00( 0.05%) 0.0002 -0.5515 -0.0103 0.0008 -0.3372 -0.0124 -0.4247 -0.0119 -0.6330 0.0110 -0.0088 -0.0143 -0.0122 0.0003 -0.0068 ( 61.64%) -0.7851* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 0.0107 0.0111 0.0159 136. (0.00927) BD*( 1) C 11 - H 13 ( 38.05%) 0.6169* C 11 s( 30.82%)p 2.24( 69.13%)d 0.00( 0.05%) 0.0002 -0.5551 -0.0098 0.0008 0.1316 -0.0145 -0.4272 -0.0109 0.7008 0.0002 0.0002 -0.0020 0.0149 0.0052 -0.0146 ( 61.95%) -0.7871* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 -0.0024 0.0112 -0.0188 137. (0.00388) BD*( 1) C 11 - C 14 ( 50.00%) 0.7071* C 11 s( 37.62%)p 1.66( 62.34%)d 0.00( 0.04%) 0.0001 0.6128 -0.0261 0.0021 -0.0236 0.0082 -0.7880 -0.0414 0.0085 -0.0028 -0.0004 0.0005 -0.0001 -0.0184 -0.0096 ( 50.00%) -0.7071* C 14 s( 37.62%)p 1.66( 62.34%)d 0.00( 0.04%) 0.0001 0.6128 -0.0261 0.0021 -0.0230 0.0083 0.7880 0.0414 0.0103 -0.0027 0.0004 0.0005 0.0001 -0.0184 -0.0096 138. (0.26788) BD*( 2) C 11 - C 14 ( 49.99%) 0.7071* C 11 s( 1.15%)p85.95( 98.81%)d 0.04( 0.05%) 0.0006 0.1047 0.0229 0.0009 -0.9309 0.0351 0.1129 -0.0063 0.3277 -0.0138 0.0199 -0.0019 -0.0070 -0.0011 -0.0006 ( 50.01%) -0.7071* C 14 s( 1.15%)p85.89( 98.80%)d 0.04( 0.05%) 0.0006 0.1048 0.0230 0.0009 -0.9308 0.0351 -0.1129 0.0063 0.3278 -0.0138 -0.0199 -0.0020 0.0070 -0.0011 -0.0006 139. (0.00927) BD*( 1) C 14 - H 15 ( 38.05%) 0.6169* C 14 s( 30.81%)p 2.24( 69.14%)d 0.00( 0.05%) -0.0002 0.5550 0.0097 -0.0008 -0.1323 0.0145 -0.4255 -0.0109 -0.7018 -0.0002 0.0002 0.0020 0.0148 -0.0052 0.0146 ( 61.95%) -0.7871* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 0.0025 0.0112 0.0189 140. (0.00926) BD*( 1) C 14 - H 16 ( 38.36%) 0.6194* C 14 s( 30.44%)p 2.28( 69.51%)d 0.00( 0.05%) -0.0002 0.5516 0.0103 -0.0008 0.3372 0.0124 -0.4265 -0.0118 0.6318 -0.0111 -0.0089 0.0143 -0.0122 -0.0004 0.0067 ( 61.64%) -0.7851* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 -0.0107 0.0111 -0.0159 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 ======================================================================================== 2. BD ( 1) C 1 - C 3 90.0 270.0 88.0 263.9 6.4 88.0 96.1 6.4 3. BD ( 1) C 1 - C 5 55.8 39.9 53.2 45.3 5.1 122.4 216.1 3.7 4. BD ( 2) C 1 - C 5 55.8 39.9 51.9 171.6 95.0 125.6 345.2 93.5 6. BD ( 1) C 3 - C 8 55.8 320.2 53.2 314.7 5.1 122.4 144.0 3.7 7. BD ( 2) C 3 - C 8 55.8 320.2 51.9 188.3 95.0 125.7 14.8 93.5 9. BD ( 1) C 5 - H 7 26.7 310.8 30.4 317.3 4.8 -- -- -- 10. BD ( 1) C 8 - H 9 26.7 49.2 30.4 42.7 4.8 -- -- -- 12. BD ( 1) C 11 - H 12 42.8 47.1 42.0 51.3 2.9 -- -- -- 13. BD ( 1) C 11 - H 13 149.3 100.8 147.1 105.0 3.1 -- -- -- 14. BD ( 1) C 11 - C 14 90.1 270.0 89.6 268.9 1.1 89.5 91.0 1.1 15. BD ( 2) C 11 - C 14 90.1 270.0 70.8 173.2 96.4 70.8 186.8 96.4 16. BD ( 1) C 14 - H 15 149.4 259.0 147.2 254.9 3.0 -- -- -- 17. BD ( 1) C 14 - H 16 42.9 312.8 42.1 308.6 2.9 -- -- -- 127. BD*( 2) C 1 - C 5 55.8 39.9 51.9 171.6 95.0 125.6 345.2 93.5 130. BD*( 2) C 3 - C 8 55.8 320.2 51.9 188.3 95.0 125.7 14.8 93.5 138. BD*( 2) C 11 - C 14 90.1 270.0 70.8 173.2 96.4 70.8 186.8 96.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 - H 2 / 38. RY*( 1) C 3 1.12 1.66 0.039 1. BD ( 1) C 1 - H 2 / 52. RY*( 1) C 5 0.92 1.64 0.035 1. BD ( 1) C 1 - H 2 /125. BD*( 1) C 1 - C 3 0.59 1.08 0.023 1. BD ( 1) C 1 - H 2 /126. BD*( 1) C 1 - C 5 0.86 1.10 0.028 1. BD ( 1) C 1 - H 2 /129. BD*( 1) C 3 - C 8 3.84 1.10 0.058 1. BD ( 1) C 1 - H 2 /132. BD*( 1) C 5 - H 7 3.68 0.98 0.054 2. BD ( 1) C 1 - C 3 / 52. RY*( 1) C 5 1.05 1.81 0.039 2. BD ( 1) C 1 - C 3 / 53. RY*( 2) C 5 0.66 1.32 0.027 2. BD ( 1) C 1 - C 3 / 70. RY*( 1) C 8 1.05 1.81 0.039 2. BD ( 1) C 1 - C 3 / 71. RY*( 2) C 8 0.66 1.32 0.027 2. BD ( 1) C 1 - C 3 /124. BD*( 1) C 1 - H 2 0.80 1.16 0.027 2. BD ( 1) C 1 - C 3 /126. BD*( 1) C 1 - C 5 2.59 1.27 0.051 2. BD ( 1) C 1 - C 3 /128. BD*( 1) C 3 - H 4 0.80 1.16 0.027 2. BD ( 1) C 1 - C 3 /129. BD*( 1) C 3 - C 8 2.59 1.27 0.051 2. BD ( 1) C 1 - C 3 /131. BD*( 1) C 5 - H 6 1.95 1.16 0.043 2. BD ( 1) C 1 - C 3 /134. BD*( 1) C 8 - H 10 1.95 1.16 0.043 3. BD ( 1) C 1 - C 5 / 38. RY*( 1) C 3 1.23 1.86 0.043 3. BD ( 1) C 1 - C 5 / 39. RY*( 2) C 3 1.00 1.43 0.034 3. BD ( 1) C 1 - C 5 /124. BD*( 1) C 1 - H 2 1.21 1.18 0.034 3. BD ( 1) C 1 - C 5 /125. BD*( 1) C 1 - C 3 2.90 1.28 0.054 3. BD ( 1) C 1 - C 5 /127. BD*( 2) C 1 - C 5 0.54 0.74 0.019 3. BD ( 1) C 1 - C 5 /128. BD*( 1) C 3 - H 4 1.89 1.18 0.042 3. BD ( 1) C 1 - C 5 /131. BD*( 1) C 5 - H 6 0.99 1.18 0.031 3. BD ( 1) C 1 - C 5 /132. BD*( 1) C 5 - H 7 0.77 1.18 0.027 4. BD ( 2) C 1 - C 5 / 40. RY*( 3) C 3 1.33 1.26 0.039 4. BD ( 2) C 1 - C 5 /130. BD*( 2) C 3 - C 8 19.01 0.28 0.066 5. BD ( 1) C 3 - H 4 / 24. RY*( 1) C 1 1.12 1.66 0.039 5. BD ( 1) C 3 - H 4 / 70. RY*( 1) C 8 0.92 1.64 0.035 5. BD ( 1) C 3 - H 4 /125. BD*( 1) C 1 - C 3 0.59 1.08 0.023 5. BD ( 1) C 3 - H 4 /126. BD*( 1) C 1 - C 5 3.84 1.10 0.058 5. BD ( 1) C 3 - H 4 /129. BD*( 1) C 3 - C 8 0.86 1.10 0.028 5. BD ( 1) C 3 - H 4 /133. BD*( 1) C 8 - H 9 3.68 0.98 0.054 6. BD ( 1) C 3 - C 8 / 24. RY*( 1) C 1 1.23 1.86 0.043 6. BD ( 1) C 3 - C 8 / 25. RY*( 2) C 1 1.00 1.43 0.034 6. BD ( 1) C 3 - C 8 /124. BD*( 1) C 1 - H 2 1.89 1.18 0.042 6. BD ( 1) C 3 - C 8 /125. BD*( 1) C 1 - C 3 2.89 1.28 0.054 6. BD ( 1) C 3 - C 8 /128. BD*( 1) C 3 - H 4 1.21 1.18 0.034 6. BD ( 1) C 3 - C 8 /130. BD*( 2) C 3 - C 8 0.54 0.74 0.019 6. BD ( 1) C 3 - C 8 /133. BD*( 1) C 8 - H 9 0.77 1.18 0.027 6. BD ( 1) C 3 - C 8 /134. BD*( 1) C 8 - H 10 0.99 1.18 0.031 7. BD ( 2) C 3 - C 8 / 26. RY*( 3) C 1 1.33 1.26 0.039 7. BD ( 2) C 3 - C 8 /127. BD*( 2) C 1 - C 5 19.01 0.28 0.066 8. BD ( 1) C 5 - H 6 / 24. RY*( 1) C 1 1.34 1.68 0.042 8. BD ( 1) C 5 - H 6 /125. BD*( 1) C 1 - C 3 4.30 1.10 0.061 8. BD ( 1) C 5 - H 6 /126. BD*( 1) C 1 - C 5 0.97 1.11 0.029 8. BD ( 1) C 5 - H 6 /127. BD*( 2) C 1 - C 5 0.57 0.56 0.017 9. BD ( 1) C 5 - H 7 / 25. RY*( 2) C 1 1.91 1.25 0.044 9. BD ( 1) C 5 - H 7 /124. BD*( 1) C 1 - H 2 3.66 1.00 0.054 9. BD ( 1) C 5 - H 7 /126. BD*( 1) C 1 - C 5 0.96 1.11 0.029 10. BD ( 1) C 8 - H 9 / 39. RY*( 2) C 3 1.91 1.25 0.044 10. BD ( 1) C 8 - H 9 /128. BD*( 1) C 3 - H 4 3.66 1.00 0.054 10. BD ( 1) C 8 - H 9 /129. BD*( 1) C 3 - C 8 0.96 1.11 0.029 11. BD ( 1) C 8 - H 10 / 38. RY*( 1) C 3 1.34 1.68 0.042 11. BD ( 1) C 8 - H 10 /125. BD*( 1) C 1 - C 3 4.30 1.10 0.061 11. BD ( 1) C 8 - H 10 /129. BD*( 1) C 3 - C 8 0.97 1.11 0.029 11. BD ( 1) C 8 - H 10 /130. BD*( 2) C 3 - C 8 0.57 0.56 0.017 18. CR ( 1) C 1 / 39. RY*( 2) C 3 1.31 10.76 0.106 18. CR ( 1) C 1 / 40. RY*( 3) C 3 0.55 11.05 0.070 18. CR ( 1) C 1 / 53. RY*( 2) C 5 2.39 10.68 0.143 18. CR ( 1) C 1 /128. BD*( 1) C 3 - H 4 0.53 10.52 0.067 18. CR ( 1) C 1 /129. BD*( 1) C 3 - C 8 0.80 10.63 0.082 18. CR ( 1) C 1 /131. BD*( 1) C 5 - H 6 0.57 10.52 0.069 18. CR ( 1) C 1 /132. BD*( 1) C 5 - H 7 0.64 10.51 0.074 19. CR ( 1) C 3 / 25. RY*( 2) C 1 1.31 10.76 0.106 19. CR ( 1) C 3 / 26. RY*( 3) C 1 0.55 11.05 0.070 19. CR ( 1) C 3 / 71. RY*( 2) C 8 2.39 10.68 0.143 19. CR ( 1) C 3 /124. BD*( 1) C 1 - H 2 0.53 10.52 0.067 19. CR ( 1) C 3 /126. BD*( 1) C 1 - C 5 0.80 10.63 0.082 19. CR ( 1) C 3 /133. BD*( 1) C 8 - H 9 0.64 10.51 0.074 19. CR ( 1) C 3 /134. BD*( 1) C 8 - H 10 0.58 10.52 0.070 20. CR ( 1) C 5 / 24. RY*( 1) C 1 0.58 11.22 0.072 20. CR ( 1) C 5 / 25. RY*( 2) C 1 1.79 10.79 0.124 20. CR ( 1) C 5 /124. BD*( 1) C 1 - H 2 0.68 10.54 0.076 20. CR ( 1) C 5 /125. BD*( 1) C 1 - C 3 0.90 10.64 0.088 20. CR ( 1) C 5 /126. BD*( 1) C 1 - C 5 0.65 10.65 0.074 20. CR ( 1) C 5 /127. BD*( 2) C 1 - C 5 0.66 10.10 0.079 21. CR ( 1) C 8 / 38. RY*( 1) C 3 0.58 11.22 0.072 21. CR ( 1) C 8 / 39. RY*( 2) C 3 1.79 10.79 0.124 21. CR ( 1) C 8 /125. BD*( 1) C 1 - C 3 0.90 10.64 0.088 21. CR ( 1) C 8 /128. BD*( 1) C 3 - H 4 0.68 10.54 0.076 21. CR ( 1) C 8 /129. BD*( 1) C 3 - C 8 0.65 10.65 0.074 21. CR ( 1) C 8 /130. BD*( 2) C 3 - C 8 0.66 10.10 0.079 127. BD*( 2) C 1 - C 5 / 27. RY*( 4) C 1 0.84 1.56 0.086 127. BD*( 2) C 1 - C 5 / 54. RY*( 3) C 5 0.58 1.05 0.059 127. BD*( 2) C 1 - C 5 / 55. RY*( 4) C 5 0.60 1.65 0.074 127. BD*( 2) C 1 - C 5 /132. BD*( 1) C 5 - H 7 0.85 0.44 0.045 130. BD*( 2) C 3 - C 8 / 41. RY*( 4) C 3 0.83 1.56 0.086 130. BD*( 2) C 3 - C 8 / 72. RY*( 3) C 8 0.58 1.05 0.059 130. BD*( 2) C 3 - C 8 / 73. RY*( 4) C 8 0.60 1.65 0.074 130. BD*( 2) C 3 - C 8 /133. BD*( 1) C 8 - H 9 0.85 0.44 0.045 from unit 1 to unit 2 3. BD ( 1) C 1 - C 5 / 88. RY*( 1) C 11 0.20 1.75 0.017 3. BD ( 1) C 1 - C 5 / 89. RY*( 2) C 11 0.12 1.32 0.011 3. BD ( 1) C 1 - C 5 / 90. RY*( 3) C 11 0.26 1.93 0.020 3. BD ( 1) C 1 - C 5 /138. BD*( 2) C 11 - C 14 0.69 0.73 0.022 4. BD ( 2) C 1 - C 5 / 90. RY*( 3) C 11 1.05 1.48 0.038 4. BD ( 2) C 1 - C 5 /136. BD*( 1) C 11 - H 13 0.05 0.74 0.006 4. BD ( 2) C 1 - C 5 /138. BD*( 2) C 11 - C 14 15.56 0.28 0.059 6. BD ( 1) C 3 - C 8 /106. RY*( 1) C 14 0.20 1.75 0.017 6. BD ( 1) C 3 - C 8 /107. RY*( 2) C 14 0.12 1.32 0.011 6. BD ( 1) C 3 - C 8 /108. RY*( 3) C 14 0.26 1.93 0.020 6. BD ( 1) C 3 - C 8 /138. BD*( 2) C 11 - C 14 0.70 0.73 0.022 7. BD ( 2) C 3 - C 8 /108. RY*( 3) C 14 1.05 1.48 0.038 7. BD ( 2) C 3 - C 8 /138. BD*( 2) C 11 - C 14 15.60 0.28 0.059 7. BD ( 2) C 3 - C 8 /139. BD*( 1) C 14 - H 15 0.05 0.74 0.006 8. BD ( 1) C 5 - H 6 / 89. RY*( 2) C 11 0.06 1.14 0.007 8. BD ( 1) C 5 - H 6 / 90. RY*( 3) C 11 0.16 1.75 0.015 8. BD ( 1) C 5 - H 6 /137. BD*( 1) C 11 - C 14 0.09 1.10 0.009 8. BD ( 1) C 5 - H 6 /138. BD*( 2) C 11 - C 14 0.79 0.55 0.020 9. BD ( 1) C 5 - H 7 / 88. RY*( 1) C 11 0.07 1.57 0.009 9. BD ( 1) C 5 - H 7 / 89. RY*( 2) C 11 0.06 1.15 0.007 9. BD ( 1) C 5 - H 7 / 90. RY*( 3) C 11 0.71 1.75 0.032 9. BD ( 1) C 5 - H 7 /138. BD*( 2) C 11 - C 14 3.25 0.55 0.040 10. BD ( 1) C 8 - H 9 /106. RY*( 1) C 14 0.07 1.57 0.009 10. BD ( 1) C 8 - H 9 /107. RY*( 2) C 14 0.06 1.15 0.007 10. BD ( 1) C 8 - H 9 /108. RY*( 3) C 14 0.71 1.75 0.032 10. BD ( 1) C 8 - H 9 /138. BD*( 2) C 11 - C 14 3.25 0.55 0.040 11. BD ( 1) C 8 - H 10 /107. RY*( 2) C 14 0.06 1.14 0.007 11. BD ( 1) C 8 - H 10 /108. RY*( 3) C 14 0.16 1.75 0.015 11. BD ( 1) C 8 - H 10 /137. BD*( 1) C 11 - C 14 0.09 1.10 0.009 11. BD ( 1) C 8 - H 10 /138. BD*( 2) C 11 - C 14 0.79 0.55 0.020 20. CR ( 1) C 5 /138. BD*( 2) C 11 - C 14 0.39 10.09 0.060 21. CR ( 1) C 8 /138. BD*( 2) C 11 - C 14 0.39 10.09 0.060 127. BD*( 2) C 1 - C 5 / 90. RY*( 3) C 11 0.09 1.19 0.024 127. BD*( 2) C 1 - C 5 /135. BD*( 1) C 11 - H 12 0.11 0.44 0.016 130. BD*( 2) C 3 - C 8 /108. RY*( 3) C 14 0.09 1.19 0.024 130. BD*( 2) C 3 - C 8 /140. BD*( 1) C 14 - H 16 0.11 0.44 0.016 from unit 2 to unit 1 12. BD ( 1) C 11 - H 12 / 26. RY*( 3) C 1 0.06 1.53 0.008 12. BD ( 1) C 11 - H 12 / 52. RY*( 1) C 5 0.06 1.65 0.009 12. BD ( 1) C 11 - H 12 / 53. RY*( 2) C 5 0.21 1.16 0.014 12. BD ( 1) C 11 - H 12 / 54. RY*( 3) C 5 0.38 1.60 0.022 12. BD ( 1) C 11 - H 12 / 66. RY*( 1) H 7 0.05 1.21 0.007 12. BD ( 1) C 11 - H 12 /126. BD*( 1) C 1 - C 5 0.14 1.11 0.011 12. BD ( 1) C 11 - H 12 /127. BD*( 2) C 1 - C 5 2.39 0.55 0.035 13. BD ( 1) C 11 - H 13 / 26. RY*( 3) C 1 0.05 1.53 0.008 13. BD ( 1) C 11 - H 13 / 54. RY*( 3) C 5 0.51 1.60 0.026 13. BD ( 1) C 11 - H 13 /127. BD*( 2) C 1 - C 5 1.74 0.55 0.030 14. BD ( 1) C 11 - C 14 / 26. RY*( 3) C 1 0.06 1.72 0.009 14. BD ( 1) C 11 - C 14 / 40. RY*( 3) C 3 0.06 1.72 0.009 14. BD ( 1) C 11 - C 14 / 52. RY*( 1) C 5 0.15 1.84 0.015 14. BD ( 1) C 11 - C 14 / 70. RY*( 1) C 8 0.15 1.84 0.015 14. BD ( 1) C 11 - C 14 /127. BD*( 2) C 1 - C 5 0.47 0.75 0.018 14. BD ( 1) C 11 - C 14 /130. BD*( 2) C 3 - C 8 0.48 0.75 0.018 15. BD ( 2) C 11 - C 14 / 53. RY*( 2) C 5 0.18 0.89 0.012 15. BD ( 2) C 11 - C 14 / 54. RY*( 3) C 5 0.54 1.33 0.026 15. BD ( 2) C 11 - C 14 / 55. RY*( 4) C 5 0.07 1.93 0.011 15. BD ( 2) C 11 - C 14 / 57. RY*( 6) C 5 0.09 1.96 0.013 15. BD ( 2) C 11 - C 14 / 71. RY*( 2) C 8 0.18 0.89 0.012 15. BD ( 2) C 11 - C 14 / 72. RY*( 3) C 8 0.54 1.33 0.026 15. BD ( 2) C 11 - C 14 / 73. RY*( 4) C 8 0.07 1.93 0.011 15. BD ( 2) C 11 - C 14 / 75. RY*( 6) C 8 0.09 1.96 0.013 15. BD ( 2) C 11 - C 14 /127. BD*( 2) C 1 - C 5 10.61 0.28 0.049 15. BD ( 2) C 11 - C 14 /130. BD*( 2) C 3 - C 8 10.62 0.28 0.049 15. BD ( 2) C 11 - C 14 /132. BD*( 1) C 5 - H 7 0.14 0.72 0.010 15. BD ( 2) C 11 - C 14 /133. BD*( 1) C 8 - H 9 0.14 0.72 0.010 16. BD ( 1) C 14 - H 15 / 40. RY*( 3) C 3 0.05 1.53 0.008 16. BD ( 1) C 14 - H 15 / 72. RY*( 3) C 8 0.51 1.60 0.025 16. BD ( 1) C 14 - H 15 /130. BD*( 2) C 3 - C 8 1.72 0.55 0.030 17. BD ( 1) C 14 - H 16 / 40. RY*( 3) C 3 0.06 1.53 0.009 17. BD ( 1) C 14 - H 16 / 70. RY*( 1) C 8 0.06 1.65 0.009 17. BD ( 1) C 14 - H 16 / 71. RY*( 2) C 8 0.21 1.16 0.014 17. BD ( 1) C 14 - H 16 / 72. RY*( 3) C 8 0.38 1.61 0.022 17. BD ( 1) C 14 - H 16 / 80. RY*( 1) H 9 0.05 1.21 0.007 17. BD ( 1) C 14 - H 16 /129. BD*( 1) C 3 - C 8 0.14 1.11 0.011 17. BD ( 1) C 14 - H 16 /130. BD*( 2) C 3 - C 8 2.41 0.55 0.035 22. CR ( 1) C 11 /127. BD*( 2) C 1 - C 5 0.36 10.10 0.058 23. CR ( 1) C 14 /130. BD*( 2) C 3 - C 8 0.36 10.10 0.058 138. BD*( 2) C 11 - C 14 / 54. RY*( 3) C 5 0.09 1.06 0.024 138. BD*( 2) C 11 - C 14 / 72. RY*( 3) C 8 0.09 1.06 0.024 138. BD*( 2) C 11 - C 14 /132. BD*( 1) C 5 - H 7 0.05 0.44 0.012 138. BD*( 2) C 11 - C 14 /133. BD*( 1) C 8 - H 9 0.05 0.44 0.012 within unit 2 12. BD ( 1) C 11 - H 12 /106. RY*( 1) C 14 1.31 1.57 0.041 12. BD ( 1) C 11 - H 12 /137. BD*( 1) C 11 - C 14 0.75 1.10 0.026 12. BD ( 1) C 11 - H 12 /138. BD*( 2) C 11 - C 14 0.58 0.55 0.017 12. BD ( 1) C 11 - H 12 /139. BD*( 1) C 14 - H 15 3.34 1.01 0.052 13. BD ( 1) C 11 - H 13 /106. RY*( 1) C 14 1.11 1.56 0.037 13. BD ( 1) C 11 - H 13 /107. RY*( 2) C 14 0.78 1.14 0.027 13. BD ( 1) C 11 - H 13 /137. BD*( 1) C 11 - C 14 0.84 1.10 0.027 13. BD ( 1) C 11 - H 13 /138. BD*( 2) C 11 - C 14 0.50 0.55 0.016 13. BD ( 1) C 11 - H 13 /140. BD*( 1) C 14 - H 16 3.40 0.99 0.052 14. BD ( 1) C 11 - C 14 /135. BD*( 1) C 11 - H 12 0.86 1.19 0.028 14. BD ( 1) C 11 - C 14 /136. BD*( 1) C 11 - H 13 0.88 1.20 0.029 14. BD ( 1) C 11 - C 14 /139. BD*( 1) C 14 - H 15 0.88 1.20 0.029 14. BD ( 1) C 11 - C 14 /140. BD*( 1) C 14 - H 16 0.86 1.19 0.028 16. BD ( 1) C 14 - H 15 / 88. RY*( 1) C 11 1.11 1.56 0.037 16. BD ( 1) C 14 - H 15 / 89. RY*( 2) C 11 0.78 1.14 0.027 16. BD ( 1) C 14 - H 15 /135. BD*( 1) C 11 - H 12 3.40 0.99 0.052 16. BD ( 1) C 14 - H 15 /137. BD*( 1) C 11 - C 14 0.84 1.10 0.027 16. BD ( 1) C 14 - H 15 /138. BD*( 2) C 11 - C 14 0.50 0.55 0.016 17. BD ( 1) C 14 - H 16 / 88. RY*( 1) C 11 1.31 1.57 0.041 17. BD ( 1) C 14 - H 16 /136. BD*( 1) C 11 - H 13 3.33 1.01 0.052 17. BD ( 1) C 14 - H 16 /137. BD*( 1) C 11 - C 14 0.76 1.10 0.026 17. BD ( 1) C 14 - H 16 /138. BD*( 2) C 11 - C 14 0.58 0.55 0.017 22. CR ( 1) C 11 /107. RY*( 2) C 14 2.94 10.68 0.158 22. CR ( 1) C 11 /137. BD*( 1) C 11 - C 14 0.60 10.64 0.072 22. CR ( 1) C 11 /138. BD*( 2) C 11 - C 14 1.02 10.09 0.098 22. CR ( 1) C 11 /139. BD*( 1) C 14 - H 15 0.61 10.55 0.072 22. CR ( 1) C 11 /140. BD*( 1) C 14 - H 16 0.63 10.54 0.073 23. CR ( 1) C 14 / 89. RY*( 2) C 11 2.94 10.68 0.158 23. CR ( 1) C 14 /135. BD*( 1) C 11 - H 12 0.63 10.54 0.073 23. CR ( 1) C 14 /136. BD*( 1) C 11 - H 13 0.61 10.55 0.072 23. CR ( 1) C 14 /137. BD*( 1) C 11 - C 14 0.60 10.64 0.072 23. CR ( 1) C 14 /138. BD*( 2) C 11 - C 14 1.03 10.09 0.098 138. BD*( 2) C 11 - C 14 / 91. RY*( 4) C 11 0.98 1.35 0.089 138. BD*( 2) C 11 - C 14 /109. RY*( 4) C 14 0.98 1.35 0.089 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6) 1. BD ( 1) C 1 - H 2 1.97838 -0.49746 129(v),132(v),38(v),52(v) 126(g),125(g) 2. BD ( 1) C 1 - C 3 1.98134 -0.66569 126(g),129(g),134(v),131(v) 52(v),70(v),128(g),124(g) 53(v),71(v) 3. BD ( 1) C 1 - C 5 1.98785 -0.69000 125(g),128(v),38(v),124(g) 39(v),131(g),138(r),132(g) 127(g),90(r),88(r),89(r) 4. BD ( 2) C 1 - C 5 1.72466 -0.23729 130(v),138(r),40(v),90(r) 136(r) 5. BD ( 1) C 3 - H 4 1.97838 -0.49747 126(v),133(v),24(v),70(v) 129(g),125(g) 6. BD ( 1) C 3 - C 8 1.98785 -0.69000 125(g),124(v),24(v),128(g) 25(v),134(g),138(r),133(g) 130(g),108(r),106(r),107(r) 7. BD ( 2) C 3 - C 8 1.72450 -0.23730 127(v),138(r),26(v),108(r) 139(r) 8. BD ( 1) C 5 - H 6 1.98852 -0.51021 125(v),24(v),126(g),138(r) 127(g),90(r),137(r),89(r) 9. BD ( 1) C 5 - H 7 1.97746 -0.51233 138(r),124(v),25(v),126(g) 90(r),88(r),89(r) 10. BD ( 1) C 8 - H 9 1.97749 -0.51233 138(r),128(v),39(v),129(g) 108(r),106(r),107(r) 11. BD ( 1) C 8 - H 10 1.98852 -0.51023 125(v),38(v),129(g),138(r) 130(g),108(r),137(r),107(r) 18. CR ( 1) C 1 1.99905 -10.02767 53(v),39(v),129(v),132(v) 131(v),40(v),128(v) 19. CR ( 1) C 3 1.99905 -10.02768 71(v),25(v),126(v),133(v) 134(v),26(v),124(v) 20. CR ( 1) C 5 1.99919 -10.05271 25(v),125(v),127(g),124(v) 126(g),24(v),138(r) 21. CR ( 1) C 8 1.99919 -10.05273 39(v),125(v),130(g),128(v) 129(g),38(v),138(r) 24. RY*( 1) C 1 0.00488 1.16697 25. RY*( 2) C 1 0.00301 0.73661 26. RY*( 3) C 1 0.00093 1.02353 27. RY*( 4) C 1 0.00066 1.60944 28. RY*( 5) C 1 0.00020 1.26235 29. RY*( 6) C 1 0.00011 2.42086 30. RY*( 7) C 1 0.00004 3.94945 31. RY*( 8) C 1 0.00001 2.20153 32. RY*( 9) C 1 0.00001 2.53884 33. RY*( 10) C 1 0.00001 2.07694 34. RY*( 1) H 2 0.00100 0.60669 35. RY*( 2) H 2 0.00014 2.26887 36. RY*( 3) H 2 0.00007 2.49713 37. RY*( 4) H 2 0.00001 3.01664 38. RY*( 1) C 3 0.00488 1.16699 39. RY*( 2) C 3 0.00301 0.73659 40. RY*( 3) C 3 0.00093 1.02260 41. RY*( 4) C 3 0.00066 1.61071 42. RY*( 5) C 3 0.00020 1.26216 43. RY*( 6) C 3 0.00011 2.42081 44. RY*( 7) C 3 0.00004 3.95004 45. RY*( 8) C 3 0.00001 2.20152 46. RY*( 9) C 3 0.00001 2.53865 47. RY*( 10) C 3 0.00001 2.07674 48. RY*( 1) H 4 0.00100 0.60668 49. RY*( 2) H 4 0.00014 2.26887 50. RY*( 3) H 4 0.00007 2.49713 51. RY*( 4) H 4 0.00001 3.01664 52. RY*( 1) C 5 0.00345 1.14540 53. RY*( 2) C 5 0.00152 0.65371 54. RY*( 3) C 5 0.00113 1.09703 55. RY*( 4) C 5 0.00064 1.69373 56. RY*( 5) C 5 0.00007 2.26936 57. RY*( 6) C 5 0.00006 1.72916 58. RY*( 7) C 5 0.00002 2.19494 59. RY*( 8) C 5 0.00001 2.09186 60. RY*( 9) C 5 0.00001 2.13819 61. RY*( 10) C 5 0.00000 4.14178 62. RY*( 1) H 6 0.00065 0.66504 63. RY*( 2) H 6 0.00013 2.28104 64. RY*( 3) H 6 0.00005 2.36322 65. RY*( 4) H 6 0.00001 3.01710 66. RY*( 1) H 7 0.00087 0.69895 67. RY*( 2) H 7 0.00017 2.27120 68. RY*( 3) H 7 0.00007 2.40409 69. RY*( 4) H 7 0.00002 3.04332 70. RY*( 1) C 8 0.00345 1.14510 71. RY*( 2) C 8 0.00152 0.65351 72. RY*( 3) C 8 0.00113 1.09814 73. RY*( 4) C 8 0.00064 1.69366 74. RY*( 5) C 8 0.00007 2.26992 75. RY*( 6) C 8 0.00006 1.72968 76. RY*( 7) C 8 0.00002 2.19484 77. RY*( 8) C 8 0.00001 2.09127 78. RY*( 9) C 8 0.00001 2.13771 79. RY*( 10) C 8 0.00000 4.14126 80. RY*( 1) H 9 0.00087 0.69888 81. RY*( 2) H 9 0.00017 2.27122 82. RY*( 3) H 9 0.00007 2.40404 83. RY*( 4) H 9 0.00002 3.04328 84. RY*( 1) H 10 0.00066 0.66491 85. RY*( 2) H 10 0.00013 2.28100 86. RY*( 3) H 10 0.00005 2.36332 87. RY*( 4) H 10 0.00001 3.01710 124. BD*( 1) C 1 - H 2 0.01389 0.49026 125. BD*( 1) C 1 - C 3 0.01806 0.58503 126. BD*( 1) C 1 - C 5 0.01102 0.59998 127. BD*( 2) C 1 - C 5 0.28231 0.04608 130(v),138(r),27(g),132(g) 55(g),54(g),135(r),90(r) 128. BD*( 1) C 3 - H 4 0.01389 0.49025 129. BD*( 1) C 3 - C 8 0.01102 0.59994 130. BD*( 2) C 3 - C 8 0.28235 0.04607 127(v),138(r),41(g),133(g) 73(g),72(g),140(r),108(r) 131. BD*( 1) C 5 - H 6 0.00609 0.49203 132. BD*( 1) C 5 - H 7 0.01215 0.48518 133. BD*( 1) C 8 - H 9 0.01215 0.48516 134. BD*( 1) C 8 - H 10 0.00609 0.49202 ------------------------------- Total Lewis 29.29142 ( 97.6368%) Valence non-Lewis 0.66904 ( 2.2301%) Rydberg non-Lewis 0.03993 ( 0.1331%) ------------------------------- Total unit 1 30.00039 (100.0000%) Charge unit 1 -0.00039 Molecular unit 2 (C2H4) 12. BD ( 1) C 11 - H 12 1.98272 -0.50744 139(v),127(r),106(v),137(g) 138(g),54(r),53(r),126(r) 52(r),26(r),66(r) 13. BD ( 1) C 11 - H 13 1.98429 -0.50494 140(v),127(r),106(v),137(g) 107(v),138(g),54(r),26(r) 14. BD ( 1) C 11 - C 14 1.99575 -0.69949 136(g),139(g),135(g),140(g) 130(r),127(r),70(r),52(r) 26(r),40(r) 15. BD ( 2) C 11 - C 14 1.74365 -0.23404 130(r),127(r),72(r),54(r) 53(r),71(r),132(r),133(r) 57(r),75(r),55(r),73(r) 16. BD ( 1) C 14 - H 15 1.98435 -0.50493 135(v),130(r),88(v),137(g) 89(v),138(g),72(r),40(r) 17. BD ( 1) C 14 - H 16 1.98265 -0.50746 136(v),130(r),88(v),137(g) 138(g),72(r),71(r),129(r) 70(r),40(r),80(r) 22. CR ( 1) C 11 1.99915 -10.04927 107(v),138(g),140(v),139(v) 137(g),127(r) 23. CR ( 1) C 14 1.99915 -10.04929 89(v),138(g),135(v),136(v) 137(g),130(r) 88. RY*( 1) C 11 0.00357 1.05801 89. RY*( 2) C 11 0.00173 0.63331 90. RY*( 3) C 11 0.00138 1.23827 91. RY*( 4) C 11 0.00077 1.39471 92. RY*( 5) C 11 0.00007 1.90501 93. RY*( 6) C 11 0.00005 1.95031 94. RY*( 7) C 11 0.00000 2.34840 95. RY*( 8) C 11 0.00000 4.23311 96. RY*( 9) C 11 0.00001 1.85933 97. RY*( 10) C 11 0.00001 2.41393 98. RY*( 1) H 12 0.00076 0.67060 99. RY*( 2) H 12 0.00016 2.28758 100. RY*( 3) H 12 0.00005 2.37386 101. RY*( 4) H 12 0.00001 3.02167 102. RY*( 1) H 13 0.00073 0.66879 103. RY*( 2) H 13 0.00016 2.28514 104. RY*( 3) H 13 0.00006 2.38394 105. RY*( 4) H 13 0.00001 3.02734 106. RY*( 1) C 14 0.00357 1.05807 107. RY*( 2) C 14 0.00173 0.63363 108. RY*( 3) C 14 0.00138 1.23863 109. RY*( 4) C 14 0.00077 1.39461 110. RY*( 5) C 14 0.00007 1.90556 111. RY*( 6) C 14 0.00005 1.94948 112. RY*( 7) C 14 0.00000 2.34795 113. RY*( 8) C 14 0.00000 4.23330 114. RY*( 9) C 14 0.00001 1.85926 115. RY*( 10) C 14 0.00001 2.41416 116. RY*( 1) H 15 0.00073 0.66873 117. RY*( 2) H 15 0.00016 2.28528 118. RY*( 3) H 15 0.00006 2.38394 119. RY*( 4) H 15 0.00001 3.02731 120. RY*( 1) H 16 0.00076 0.67057 121. RY*( 2) H 16 0.00016 2.28751 122. RY*( 3) H 16 0.00005 2.37399 123. RY*( 4) H 16 0.00001 3.02174 135. BD*( 1) C 11 - H 12 0.00925 0.48800 136. BD*( 1) C 11 - H 13 0.00927 0.49783 137. BD*( 1) C 11 - C 14 0.00388 0.59250 138. BD*( 2) C 11 - C 14 0.26788 0.04201 130(r),127(r),109(g),91(g) 72(r),54(r),133(r),132(r) 139. BD*( 1) C 14 - H 15 0.00927 0.49783 140. BD*( 1) C 14 - H 16 0.00926 0.48799 ------------------------------- Total Lewis 15.67172 ( 97.9507%) Valence non-Lewis 0.30881 ( 1.9301%) Rydberg non-Lewis 0.01908 ( 0.1192%) ------------------------------- Total unit 2 15.99961 (100.0000%) Charge unit 2 0.00039 1|1|UNPC-CHWS-282|SP|RB3LYP|6-31G(d,p)|C6H10|AM5310|30-Nov-2012|0||# r b3lyp/6-31g(d,p) pop=(nbo,full) geom=(modredundant,connectivity)||Titl e Card Required||0,1|C,0,-1.322805,0.702859,-0.289345|H,0,-1.871985,1. 212653,-1.078718|C,0,-1.322621,-0.703359,-0.288863|H,0,-1.871756,-1.21 3857,-1.07781|C,0,-0.44529,1.436428,0.488625|H,0,-0.393425,2.515912,0. 376833|H,0,-0.127168,1.068334,1.456581|C,0,-0.444664,-1.436073,0.48943 2|H,0,-0.126316,-1.067029,1.456964|H,0,-0.392609,-2.515662,0.378714|C, 0,1.575414,0.693004,-0.226696|H,0,2.076825,1.233256,0.570153|H,0,1.471 211,1.236699,-1.157979|C,0,1.574854,-0.692938,-0.228282|H,0,1.469399,- 1.234317,-1.160783|H,0,2.076505,-1.235517,0.566823||Version=EM64W-G09R evC.01|State=1-A|HF=-234.5597273|RMSD=7.658e-009|Dipole=0.1547764,-0.0 002389,0.006574|Quadrupole=-2.1604882,1.4832212,0.6772669,-0.0001647,1 .8779363,-0.0007373|PG=C01 [X(C6H10)]||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 13:16:49 2012.