Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71759/Gau-4713.inp -scrdir=/home/scan-user-1/run/71759/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4714. 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.3811030.cx1b/rwf ----------------------------------------------------------- # rb3lyp/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=-5,116=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; ------------- BC5H6_POP_AVC ------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -1.4109 -0.06924 0.00006 C -0.00606 -0.0752 0.0005 C 0.74361 1.10585 0. C -1.47012 2.38423 -0.00154 C -2.11831 1.14449 -0.00095 H -1.95668 -1.01451 0.0005 H 0.49633 -1.05018 0.0013 H 1.83345 0.98525 0.00044 H 0.65185 3.50301 -0.00156 H -2.11954 3.26772 -0.00231 H -3.21386 1.09206 -0.00126 B 0.04239 2.44751 -0.00108 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410898 -0.069236 0.000059 2 6 0 -0.006065 -0.075203 0.000503 3 6 0 0.743610 1.105854 0.000000 4 6 0 -1.470121 2.384229 -0.001537 5 6 0 -2.118307 1.144495 -0.000946 6 1 0 -1.956676 -1.014512 0.000498 7 1 0 0.496325 -1.050181 0.001297 8 1 0 1.833452 0.985250 0.000440 9 1 0 0.651845 3.503011 -0.001563 10 1 0 -2.119540 3.267724 -0.002315 11 1 0 -3.213862 1.092064 -0.001265 12 5 0 0.042391 2.447509 -0.001084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404846 0.000000 3 C 2.454128 1.398895 0.000000 4 C 2.454180 2.862214 2.556336 0.000000 5 C 1.404839 2.439105 2.862179 1.398959 0.000000 6 H 1.091522 2.164991 3.433292 3.433392 2.165049 7 H 2.144704 1.096804 2.170170 3.957536 3.413636 8 H 3.411414 2.123295 1.096494 3.587581 3.954966 9 H 4.125028 3.638195 2.398913 2.398836 3.638178 10 H 3.411375 3.954990 3.587662 1.096498 2.123230 11 H 2.144597 3.413572 3.957496 2.170327 1.096808 12 B 2.906210 2.523178 1.513852 1.513835 2.523185 6 7 8 9 10 6 H 0.000000 7 H 2.453260 0.000000 8 H 4.285337 2.435341 0.000000 9 H 5.216550 4.555847 2.781243 0.000000 10 H 4.285333 5.048471 4.564629 2.781355 0.000000 11 H 2.453198 4.284239 5.048444 4.555914 2.435372 12 B 3.997732 3.527024 2.312164 1.218818 2.312293 11 12 11 H 0.000000 12 B 3.527097 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5136010 5.3392748 2.7125189 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 188.3878260340 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= 1.27D-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=27462847. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020524302 A.U. after 13 cycles Convg = 0.6169D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -9.98368 -9.98366 -9.97439 -9.94504 -9.94503 Alpha occ. eigenvalues -- -6.47339 -0.60443 -0.51958 -0.46082 -0.36658 Alpha occ. eigenvalues -- -0.32171 -0.28951 -0.20928 -0.20382 -0.19010 Alpha occ. eigenvalues -- -0.16880 -0.13214 -0.09143 -0.08384 -0.03494 Alpha occ. eigenvalues -- 0.01096 Alpha virt. eigenvalues -- 0.21467 0.23261 0.26835 0.31522 0.33517 Alpha virt. eigenvalues -- 0.35292 0.35782 0.37034 0.41027 0.45242 Alpha virt. eigenvalues -- 0.48960 0.50932 0.51679 0.61215 0.61784 Alpha virt. eigenvalues -- 0.67929 0.69114 0.73794 0.76095 0.78812 Alpha virt. eigenvalues -- 0.80227 0.80428 0.81756 0.82621 0.83763 Alpha virt. eigenvalues -- 0.85619 0.86861 0.93701 0.98970 1.00627 Alpha virt. eigenvalues -- 1.01171 1.03262 1.03472 1.05590 1.11363 Alpha virt. eigenvalues -- 1.13430 1.16369 1.18829 1.26627 1.28277 Alpha virt. eigenvalues -- 1.30633 1.39438 1.39749 1.40921 1.48872 Alpha virt. eigenvalues -- 1.55982 1.58300 1.61769 1.62216 1.63738 Alpha virt. eigenvalues -- 1.75595 1.84676 1.86819 2.00440 2.07039 Alpha virt. eigenvalues -- 2.07270 2.08989 2.11666 2.11800 2.15294 Alpha virt. eigenvalues -- 2.18649 2.20395 2.28169 2.36382 2.45652 Alpha virt. eigenvalues -- 2.48184 2.50355 2.52106 2.53011 2.53709 Alpha virt. eigenvalues -- 2.58757 2.59191 2.60353 2.66660 2.66845 Alpha virt. eigenvalues -- 2.67707 2.73918 2.74827 2.77961 2.81035 Alpha virt. eigenvalues -- 2.88113 2.92012 2.93159 3.13353 3.19477 Alpha virt. eigenvalues -- 3.24216 3.31685 3.41584 3.42254 3.50884 Alpha virt. eigenvalues -- 3.62025 3.66331 3.86854 4.07598 4.38415 Alpha virt. eigenvalues -- 4.41722 4.61093 4.68183 4.95153 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -9.98368 -9.98366 -9.97439 -9.94504 -9.94503 1 1 C 1S 0.03682 0.01092 0.99210 0.00012 0.00002 2 2S 0.00127 0.00038 0.04954 0.00022 0.00003 3 2PX -0.00003 -0.00036 -0.00004 0.00000 0.00002 4 2PY -0.00028 0.00012 -0.00008 0.00000 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00670 0.00198 -0.01835 -0.00509 -0.00077 7 3PX 0.00087 0.00197 -0.00222 -0.00174 -0.00039 8 3PY 0.00259 -0.00022 -0.00384 -0.00305 -0.00038 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00090 -0.00037 -0.00904 0.00012 0.00007 11 4YY -0.00082 -0.00014 -0.00900 0.00012 -0.00003 12 4ZZ -0.00056 -0.00017 -0.00944 0.00007 0.00001 13 4XY 0.00014 -0.00002 0.00004 -0.00002 0.00003 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 0.47331 0.87229 -0.02757 -0.00423 -0.00574 17 2S 0.02337 0.04329 -0.00191 -0.00065 -0.00049 18 2PX 0.00006 -0.00005 0.00030 -0.00010 -0.00021 19 2PY -0.00009 -0.00019 -0.00002 -0.00018 -0.00026 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00785 -0.01344 0.00832 0.00849 0.00376 22 3PX 0.00073 0.00080 -0.00287 -0.00041 0.00021 23 3PY -0.00108 -0.00187 0.00244 0.00421 0.00143 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00423 -0.00798 -0.00019 -0.00013 -0.00025 26 4YY -0.00423 -0.00791 0.00000 -0.00015 -0.00032 27 4ZZ -0.00454 -0.00831 0.00008 -0.00012 -0.00002 28 4XY -0.00002 -0.00002 -0.00003 -0.00012 -0.00019 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 0.00320 0.00596 -0.00017 0.58982 0.79878 32 2S 0.00006 0.00000 0.00018 0.03002 0.03981 33 2PX 0.00005 0.00013 -0.00001 0.00005 0.00024 34 2PY 0.00008 0.00024 0.00004 -0.00039 -0.00040 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00157 0.00367 -0.00396 -0.01728 -0.01283 37 3PX -0.00020 -0.00147 0.00202 0.00554 0.00137 38 3PY -0.00075 -0.00177 0.00014 0.00066 -0.00046 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00015 -0.00026 0.00012 -0.00501 -0.00710 41 4YY -0.00021 -0.00037 0.00010 -0.00525 -0.00722 42 4ZZ -0.00006 -0.00013 0.00007 -0.00536 -0.00755 43 4XY -0.00002 -0.00004 0.00003 0.00001 0.00008 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 0.00592 -0.00325 -0.00017 0.79892 -0.58964 47 2S 0.00005 0.00003 0.00018 0.04041 -0.02921 48 2PX 0.00011 -0.00010 0.00004 -0.00048 0.00034 49 2PY 0.00019 -0.00015 0.00002 -0.00014 -0.00005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00332 -0.00222 -0.00396 -0.02029 0.00717 52 3PX -0.00089 0.00038 -0.00089 -0.00242 0.00039 53 3PY -0.00164 0.00151 0.00182 0.00518 0.00060 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00032 0.00016 0.00008 -0.00710 0.00540 56 4YY -0.00033 0.00017 0.00014 -0.00693 0.00526 57 4ZZ -0.00013 0.00008 0.00007 -0.00735 0.00563 58 4XY -0.00007 0.00004 0.00000 -0.00012 -0.00001 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 0.87192 -0.47399 -0.02755 -0.00573 0.00423 62 2S 0.04317 -0.02359 -0.00191 -0.00077 0.00028 63 2PX -0.00016 0.00006 -0.00016 -0.00013 0.00009 64 2PY -0.00007 0.00012 0.00025 -0.00026 0.00025 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01390 0.00699 0.00832 0.00922 -0.00109 67 3PX -0.00219 0.00099 0.00355 0.00401 0.00006 68 3PY -0.00006 0.00026 -0.00126 0.00193 -0.00034 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00784 0.00434 -0.00003 -0.00010 0.00013 71 4YY -0.00790 0.00438 -0.00017 -0.00034 0.00032 72 4ZZ -0.00833 0.00450 0.00008 -0.00012 -0.00002 73 4XY 0.00000 -0.00003 0.00008 -0.00010 0.00011 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 H 1S -0.00002 -0.00001 -0.00062 -0.00015 -0.00002 77 2S 0.00053 0.00016 0.00090 -0.00071 -0.00011 78 3PX 0.00005 0.00001 -0.00016 0.00000 0.00002 79 3PY 0.00008 0.00003 -0.00028 0.00001 -0.00001 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00026 -0.00047 0.00004 0.00001 -0.00002 82 2S 0.00078 0.00120 0.00063 0.00082 0.00012 83 3PX 0.00005 0.00016 -0.00004 -0.00004 -0.00002 84 3PY -0.00015 -0.00026 0.00007 0.00000 0.00005 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00005 0.00000 -0.00005 -0.00050 -0.00040 87 2S -0.00007 0.00017 -0.00027 0.00013 0.00118 88 3PX -0.00004 -0.00006 -0.00001 0.00026 0.00034 89 3PY 0.00001 0.00003 -0.00004 -0.00006 -0.00002 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00007 -0.00002 -0.00004 -0.00019 -0.00003 92 2S 0.00090 0.00027 0.00102 0.00302 0.00046 93 3PX 0.00000 -0.00001 0.00000 0.00003 -0.00012 94 3PY -0.00001 0.00000 0.00001 0.00001 0.00007 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00004 -0.00003 -0.00005 -0.00060 0.00023 97 2S 0.00003 -0.00018 -0.00027 0.00047 -0.00109 98 3PX 0.00005 -0.00003 -0.00003 -0.00023 0.00013 99 3PY -0.00004 0.00002 -0.00003 0.00027 -0.00021 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00048 0.00025 0.00004 0.00001 0.00003 102 2S 0.00131 -0.00058 0.00063 0.00081 0.00013 103 3PX -0.00030 0.00017 0.00008 0.00003 -0.00005 104 3PY -0.00002 -0.00002 0.00000 -0.00003 -0.00002 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.00006 -0.00002 0.00002 0.00000 0.00000 107 2S -0.00055 -0.00016 0.00005 -0.00039 -0.00006 108 2PX 0.00012 -0.00005 -0.00005 -0.00004 -0.00015 109 2PY 0.00015 0.00010 -0.00009 -0.00013 0.00006 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00086 0.00025 0.00224 0.01104 0.00166 112 3PX -0.00090 0.00037 -0.00122 -0.00480 0.00197 113 3PY -0.00116 -0.00071 -0.00211 -0.00739 -0.00267 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00013 0.00001 0.00010 -0.00011 0.00012 116 4YY 0.00012 0.00007 0.00011 0.00012 -0.00012 117 4ZZ -0.00014 -0.00004 -0.00001 -0.00011 -0.00002 118 4XY 0.00002 -0.00002 0.00001 0.00018 0.00012 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.47339 -0.60443 -0.51958 -0.46082 -0.36658 1 1 C 1S 0.00012 -0.12996 -0.00002 -0.12550 0.00001 2 2S 0.00064 0.24763 0.00004 0.25047 -0.00001 3 2PX -0.00002 0.03087 -0.11193 -0.02050 -0.18452 4 2PY -0.00003 0.05345 0.06464 -0.03552 0.10656 5 2PZ 0.00000 -0.00002 -0.00008 0.00002 -0.00013 6 3S -0.01114 0.17060 0.00003 0.18941 -0.00002 7 3PX -0.00313 0.00416 -0.02055 -0.01581 -0.06093 8 3PY -0.00542 0.00721 0.01186 -0.02740 0.03517 9 3PZ 0.00000 0.00000 -0.00001 0.00001 -0.00004 10 4XX -0.00004 0.00289 -0.00851 -0.00271 -0.00560 11 4YY -0.00002 -0.00021 0.00850 -0.00446 0.00560 12 4ZZ 0.00019 -0.01432 0.00000 -0.01127 0.00000 13 4XY 0.00001 -0.00309 -0.00567 -0.00175 -0.00374 14 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 16 2 C 1S -0.00010 -0.11461 0.12306 -0.00127 0.07111 17 2S -0.00072 0.22055 -0.24207 0.00260 -0.14802 18 2PX 0.00014 -0.04928 -0.04025 -0.14189 0.09496 19 2PY -0.00001 0.03415 -0.02917 -0.09137 0.13883 20 2PZ 0.00000 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0.00000 0.00000 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00026 -0.00473 0.00000 0.00002 0.00000 108 2PX -0.00058 -0.00909 0.00002 0.00007 0.00000 109 2PY -0.00050 -0.00832 0.00001 0.00005 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 3S -0.00300 -0.01470 -0.00004 0.00008 0.00000 112 3PX 0.00018 -0.00564 0.00003 0.00018 0.00000 113 3PY -0.00308 -0.01187 -0.00004 0.00004 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 115 4XX 0.00006 0.00100 0.00000 0.00000 0.00000 116 4YY -0.00004 -0.00100 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY 0.00005 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 9 H 1S 0.20562 92 2S 0.18131 0.38973 93 3PX 0.00000 0.00000 0.00011 94 3PY 0.00000 0.00000 0.00000 0.00026 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 96 10 H 1S 0.00000 -0.00053 0.00000 0.00000 0.00000 97 2S -0.00012 -0.00169 -0.00002 0.00000 0.00000 98 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00019 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.00163 -0.00435 -0.00003 -0.00009 0.00000 107 2S 0.02204 0.03345 0.00030 0.00089 0.00000 108 2PX 0.01981 0.02723 0.00002 0.00083 0.00000 109 2PY 0.05942 0.08167 0.00083 0.00081 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00039 111 3S 0.01004 -0.00321 0.00010 0.00029 0.00000 112 3PX 0.00587 0.01037 0.00005 0.00012 0.00000 113 3PY 0.01761 0.03109 0.00012 -0.00002 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 115 4XX -0.00071 -0.00277 0.00000 -0.00003 0.00000 116 4YY 0.00244 0.00404 -0.00001 0.00007 0.00000 117 4ZZ -0.00030 -0.00100 0.00000 -0.00001 0.00000 118 4XY 0.00291 0.00155 0.00000 0.00006 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 96 97 98 99 100 96 10 H 1S 0.22342 97 2S 0.15927 0.29748 98 3PX 0.00000 0.00000 0.00034 99 3PY 0.00000 0.00000 0.00000 0.00041 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 101 11 H 1S -0.00002 -0.00159 0.00000 0.00000 0.00000 102 2S -0.00171 -0.01258 -0.00003 -0.00009 0.00000 103 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00026 -0.00473 0.00002 0.00000 0.00000 108 2PX -0.00099 -0.01614 0.00015 -0.00002 0.00000 109 2PY -0.00009 -0.00127 0.00002 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 3S -0.00300 -0.01469 0.00008 -0.00004 0.00000 112 3PX -0.00384 -0.01860 0.00020 -0.00007 0.00000 113 3PY 0.00093 0.00109 0.00008 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 115 4XX 0.00001 -0.00076 0.00001 0.00000 0.00000 116 4YY 0.00000 0.00030 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY 0.00007 0.00046 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.22498 102 2S 0.15716 0.29629 103 3PX 0.00000 0.00000 0.00050 104 3PY 0.00000 0.00000 0.00000 0.00013 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 106 12 B 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00031 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00117 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00019 0.00299 0.00000 0.00000 0.00000 112 3PX 0.00038 0.00476 0.00000 0.00000 0.00000 113 3PY -0.00008 -0.00065 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 B 1S 2.04677 107 2S -0.00109 0.18421 108 2PX 0.00000 0.00000 0.29797 109 2PY 0.00000 0.00000 0.00000 0.28772 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.13302 111 3S -0.02233 0.12946 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.06557 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.04899 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.06902 115 4XX -0.00186 0.00224 0.00000 0.00000 0.00000 116 4YY -0.00190 0.00251 0.00000 0.00000 0.00000 117 4ZZ -0.00143 -0.00575 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.15328 112 3PX 0.00000 0.04535 113 3PY 0.00000 0.00000 0.02954 114 3PZ 0.00000 0.00000 0.00000 0.09261 115 4XX 0.00267 0.00000 0.00000 0.00000 0.00160 116 4YY 0.00161 0.00000 0.00000 0.00000 -0.00030 117 4ZZ -0.00327 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00157 117 4ZZ -0.00001 0.00050 118 4XY 0.00000 0.00000 0.00144 119 4XZ 0.00000 0.00000 0.00000 0.00036 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.69915 3 2PX 0.73780 4 2PY 0.71531 5 2PZ 0.62516 6 3S 0.49647 7 3PX 0.17192 8 3PY 0.16666 9 3PZ 0.51403 10 4XX -0.00088 11 4YY -0.00114 12 4ZZ -0.02442 13 4XY 0.01264 14 4XZ 0.00522 15 4YZ 0.00276 16 2 C 1S 1.99189 17 2S 0.71145 18 2PX 0.74765 19 2PY 0.72659 20 2PZ 0.57136 21 3S 0.49820 22 3PX 0.20845 23 3PY 0.18664 24 3PZ 0.47020 25 4XX -0.00059 26 4YY -0.00087 27 4ZZ -0.02462 28 4XY 0.01217 29 4XZ 0.00675 30 4YZ 0.00308 31 3 C 1S 1.99220 32 2S 0.70193 33 2PX 0.69727 34 2PY 0.78003 35 2PZ 0.56412 36 3S 0.57492 37 3PX 0.13838 38 3PY 0.18165 39 3PZ 0.49093 40 4XX -0.00131 41 4YY -0.00319 42 4ZZ -0.02167 43 4XY 0.00768 44 4XZ 0.00117 45 4YZ 0.00362 46 4 C 1S 1.99220 47 2S 0.70192 48 2PX 0.78077 49 2PY 0.69649 50 2PZ 0.56413 51 3S 0.57498 52 3PX 0.17601 53 3PY 0.14405 54 3PZ 0.49091 55 4XX -0.00609 56 4YY -0.00326 57 4ZZ -0.02167 58 4XY 0.01253 59 4XZ 0.00188 60 4YZ 0.00292 61 5 C 1S 1.99189 62 2S 0.71145 63 2PX 0.70695 64 2PY 0.76728 65 2PZ 0.57133 66 3S 0.49821 67 3PX 0.19840 68 3PY 0.19673 69 3PZ 0.47024 70 4XX -0.00068 71 4YY 0.00087 72 4ZZ -0.02462 73 4XY 0.01053 74 4XZ 0.00137 75 4YZ 0.00845 76 6 H 1S 0.54451 77 2S 0.46895 78 3PX 0.00338 79 3PY 0.00609 80 3PZ 0.00364 81 7 H 1S 0.54556 82 2S 0.46799 83 3PX 0.00323 84 3PY 0.00630 85 3PZ 0.00302 86 8 H 1S 0.54373 87 2S 0.48357 88 3PX 0.00732 89 3PY 0.00302 90 3PZ 0.00327 91 9 H 1S 0.52178 92 2S 0.69750 93 3PX 0.00160 94 3PY 0.00329 95 3PZ 0.00090 96 10 H 1S 0.54373 97 2S 0.48357 98 3PX 0.00453 99 3PY 0.00580 100 3PZ 0.00327 101 11 H 1S 0.54555 102 2S 0.46798 103 3PX 0.00750 104 3PY 0.00203 105 3PZ 0.00302 106 12 B 1S 1.99142 107 2S 0.52331 108 2PX 0.62304 109 2PY 0.60661 110 2PZ 0.30116 111 3S 0.36543 112 3PX 0.16466 113 3PY 0.14715 114 3PZ 0.30457 115 4XX 0.01645 116 4YY 0.01784 117 4ZZ -0.01499 118 4XY 0.01540 119 4XZ 0.00416 120 4YZ 0.00339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990247 0.528390 -0.037419 -0.037411 0.528421 0.340045 2 C 0.528390 4.860409 0.574426 -0.031095 -0.039722 -0.054975 3 C -0.037419 0.574426 4.812375 -0.011718 -0.031086 0.006207 4 C -0.037411 -0.031095 -0.011718 4.812476 0.574399 0.006206 5 C 0.528421 -0.039722 -0.031086 0.574399 4.860450 -0.054975 6 H 0.340045 -0.054975 0.006207 0.006206 -0.054975 0.803920 7 H -0.070278 0.322501 -0.052747 0.000213 0.007308 -0.009989 8 H 0.008781 -0.043560 0.310816 0.003111 0.000826 -0.000283 9 H 0.001597 0.001133 -0.026328 -0.026333 0.001133 0.000012 10 H 0.008779 0.000827 0.003110 0.310816 -0.043559 -0.000283 11 H -0.070274 0.007308 0.000213 -0.052736 0.322491 -0.009989 12 B -0.078335 -0.017293 0.559871 0.559834 -0.017294 0.000677 7 8 9 10 11 12 1 C -0.070278 0.008781 0.001597 0.008779 -0.070274 -0.078335 2 C 0.322501 -0.043560 0.001133 0.000827 0.007308 -0.017293 3 C -0.052747 0.310816 -0.026328 0.003110 0.000213 0.559871 4 C 0.000213 0.003111 -0.026333 0.310816 -0.052736 0.559834 5 C 0.007308 0.000826 0.001133 -0.043559 0.322491 -0.017294 6 H -0.009989 -0.000283 0.000012 -0.000283 -0.009989 0.000677 7 H 0.836464 -0.016075 -0.000190 0.000018 -0.000269 0.009137 8 H -0.016075 0.840462 -0.002387 -0.000154 0.000018 -0.060649 9 H -0.000190 -0.002387 0.958393 -0.002387 -0.000190 0.320617 10 H 0.000018 -0.000154 -0.002387 0.840445 -0.016071 -0.060628 11 H -0.000269 0.000018 -0.000190 -0.016071 0.836448 0.009135 12 B 0.009137 -0.060649 0.320617 -0.060628 0.009135 3.844525 Mulliken atomic charges: 1 1 C -0.112544 2 C -0.108348 3 C -0.107718 4 C -0.107760 5 C -0.108393 6 H -0.026573 7 H -0.026092 8 H -0.040907 9 H -0.225069 10 H -0.040914 11 H -0.026084 12 B -0.069597 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139117 2 C -0.134441 3 C -0.148625 4 C -0.148674 5 C -0.134477 12 B -0.294667 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 768.4157 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0521 Y= -7.8499 Z= 0.0035 Tot= 8.1137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8308 YY= -59.9990 ZZ= -41.9707 XY= 1.4343 XZ= -0.0012 YZ= 0.0083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4360 YY= -10.7322 ZZ= 7.2962 XY= 1.4343 XZ= -0.0012 YZ= 0.0083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 89.3292 YYY= -200.3975 ZZZ= 0.0641 XYY= 27.9288 XXY= -55.9822 XXZ= 0.0245 XZZ= 29.0590 YZZ= -49.3199 YYZ= 0.0461 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -488.8969 YYYY= -888.5153 ZZZZ= -47.1610 XXXY= 103.1397 XXXZ= -0.0933 YYYX= 87.5162 YYYZ= 0.2528 ZZZX= -0.0965 ZZZY= 0.1835 XXYY= -215.6525 XXZZ= -91.5915 YYZZ= -130.4795 XXYZ= 0.0651 YYXZ= -0.0279 ZZXY= 33.2364 N-N= 1.883878260340D+02 E-N=-8.922097752992D+02 KE= 2.169361194656D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -9.983677 15.881627 2 O -9.983663 15.881875 3 O -9.974395 15.881869 4 O -9.945044 15.885197 5 O -9.945032 15.882247 6 O -6.473385 10.794154 7 O -0.604427 1.483007 8 O -0.519577 1.545513 9 O -0.460823 1.456162 10 O -0.366576 1.372514 11 O -0.321711 1.195221 12 O -0.289506 1.008059 13 O -0.209280 1.126109 14 O -0.203823 1.191374 15 O -0.190103 1.357100 16 O -0.168805 1.194832 17 O -0.132140 0.906103 18 O -0.091427 1.083996 19 O -0.083842 1.295961 20 O -0.034936 1.075125 21 O 0.010959 0.970015 22 V 0.214666 1.289153 23 V 0.232612 1.099787 24 V 0.268354 0.888340 25 V 0.315220 0.947787 26 V 0.335166 0.981390 27 V 0.352921 1.100639 28 V 0.357822 1.100191 29 V 0.370340 1.382061 30 V 0.410267 1.125405 31 V 0.452417 0.955022 32 V 0.489604 1.086129 33 V 0.509324 1.511499 34 V 0.516789 1.425410 35 V 0.612146 1.545275 36 V 0.617840 1.445987 37 V 0.679291 1.651984 38 V 0.691140 1.428119 39 V 0.737941 1.920650 40 V 0.760948 1.993822 41 V 0.788116 1.973281 42 V 0.802270 2.084168 43 V 0.804281 2.146471 44 V 0.817556 2.121871 45 V 0.826206 2.289324 46 V 0.837628 2.667309 47 V 0.856193 2.206565 48 V 0.868607 2.260601 49 V 0.937011 2.300813 50 V 0.989705 2.238047 51 V 1.006268 2.605943 52 V 1.011711 2.493177 53 V 1.032621 2.519810 54 V 1.034721 2.495932 55 V 1.055897 2.569483 56 V 1.113626 2.434569 57 V 1.134301 2.831624 58 V 1.163692 2.258195 59 V 1.188287 2.367439 60 V 1.266273 2.037859 61 V 1.282771 2.041192 62 V 1.306329 2.270304 63 V 1.394380 2.306185 64 V 1.397493 2.146256 65 V 1.409212 2.068042 66 V 1.488717 2.376369 67 V 1.559818 2.400148 68 V 1.583003 2.453111 69 V 1.617686 2.466554 70 V 1.622160 2.488379 71 V 1.637385 2.536648 72 V 1.755946 2.534750 73 V 1.846757 2.881556 74 V 1.868189 2.740137 75 V 2.004400 3.012792 76 V 2.070388 3.105169 77 V 2.072696 3.204181 78 V 2.089889 2.872476 79 V 2.116661 3.220357 80 V 2.118005 2.877160 81 V 2.152938 3.228622 82 V 2.186494 3.296868 83 V 2.203949 2.970373 84 V 2.281689 3.354961 85 V 2.363821 3.298483 86 V 2.456525 3.442122 87 V 2.481845 3.439135 88 V 2.503546 3.432846 89 V 2.521057 3.566703 90 V 2.530111 3.130427 91 V 2.537091 3.483453 92 V 2.587568 3.340382 93 V 2.591912 3.314150 94 V 2.603530 3.310817 95 V 2.666598 3.946018 96 V 2.668447 3.776589 97 V 2.677069 3.776377 98 V 2.739184 3.474210 99 V 2.748275 3.775796 100 V 2.779613 3.589980 101 V 2.810345 3.813296 102 V 2.881126 3.957770 103 V 2.920119 3.747545 104 V 2.931591 4.242365 105 V 3.133530 4.235860 106 V 3.194771 4.509241 107 V 3.242162 4.696812 108 V 3.316849 4.544406 109 V 3.415839 4.726487 110 V 3.422536 4.844134 111 V 3.508844 4.933191 112 V 3.620250 5.377900 113 V 3.663308 5.263448 114 V 3.868544 7.273937 115 V 4.075983 6.016788 116 V 4.384152 10.062237 117 V 4.417219 10.158842 118 V 4.610932 10.127040 119 V 4.681831 9.930526 120 V 4.951530 10.037771 Total kinetic energy from orbitals= 2.169361194656D+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: BC5H6_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) 1.99907 -9.82764 2 C 1 S Val( 2S) 0.94697 0.04256 3 C 1 S Ryd( 3S) 0.00059 1.30929 4 C 1 S Ryd( 4S) 0.00004 4.34086 5 C 1 px Val( 2p) 1.09421 0.16589 6 C 1 px Ryd( 3p) 0.00438 0.99339 7 C 1 py Val( 2p) 1.13989 0.15939 8 C 1 py Ryd( 3p) 0.00433 1.20480 9 C 1 pz Val( 2p) 1.14603 0.10001 10 C 1 pz Ryd( 3p) 0.00209 0.81849 11 C 1 dxy Ryd( 3d) 0.00072 2.74948 12 C 1 dxz Ryd( 3d) 0.00043 2.14536 13 C 1 dyz Ryd( 3d) 0.00025 2.12289 14 C 1 dx2y2 Ryd( 3d) 0.00062 2.68273 15 C 1 dz2 Ryd( 3d) 0.00037 2.53577 16 C 2 S Cor( 1S) 1.99910 -9.83429 17 C 2 S Val( 2S) 0.94969 0.04292 18 C 2 S Ryd( 3S) 0.00058 1.38190 19 C 2 S Ryd( 4S) 0.00004 4.23329 20 C 2 px Val( 2p) 1.09338 0.16743 21 C 2 px Ryd( 3p) 0.00501 0.95121 22 C 2 py Val( 2p) 1.15255 0.15802 23 C 2 py Ryd( 3p) 0.00477 1.21288 24 C 2 pz Val( 2p) 1.04143 0.10338 25 C 2 pz Ryd( 3p) 0.00090 0.81630 26 C 2 dxy Ryd( 3d) 0.00070 2.73784 27 C 2 dxz Ryd( 3d) 0.00061 2.14361 28 C 2 dyz Ryd( 3d) 0.00034 2.11923 29 C 2 dx2y2 Ryd( 3d) 0.00081 2.69712 30 C 2 dz2 Ryd( 3d) 0.00036 2.54272 31 C 3 S Cor( 1S) 1.99901 -9.79372 32 C 3 S Val( 2S) 1.04959 0.00479 33 C 3 S Ryd( 3S) 0.00099 1.34744 34 C 3 S Ryd( 4S) 0.00002 4.55853 35 C 3 px Val( 2p) 1.19189 0.16543 36 C 3 px Ryd( 3p) 0.00390 1.32366 37 C 3 py Val( 2p) 1.24170 0.13808 38 C 3 py Ryd( 3p) 0.00421 1.02231 39 C 3 pz Val( 2p) 1.09415 0.11697 40 C 3 pz Ryd( 3p) 0.00078 0.85681 41 C 3 dxy Ryd( 3d) 0.00044 2.67002 42 C 3 dxz Ryd( 3d) 0.00012 2.13162 43 C 3 dyz Ryd( 3d) 0.00033 2.16889 44 C 3 dx2y2 Ryd( 3d) 0.00064 2.77244 45 C 3 dz2 Ryd( 3d) 0.00035 2.53045 46 C 4 S Cor( 1S) 1.99901 -9.79373 47 C 4 S Val( 2S) 1.04962 0.00477 48 C 4 S Ryd( 3S) 0.00099 1.34740 49 C 4 S Ryd( 4S) 0.00002 4.55852 50 C 4 px Val( 2p) 1.31346 0.12473 51 C 4 px Ryd( 3p) 0.00491 1.18746 52 C 4 py Val( 2p) 1.12011 0.17877 53 C 4 py Ryd( 3p) 0.00320 1.15850 54 C 4 pz Val( 2p) 1.09416 0.11697 55 C 4 pz Ryd( 3p) 0.00078 0.85681 56 C 4 dxy Ryd( 3d) 0.00081 2.80298 57 C 4 dxz Ryd( 3d) 0.00016 2.15274 58 C 4 dyz Ryd( 3d) 0.00029 2.14775 59 C 4 dx2y2 Ryd( 3d) 0.00028 2.63940 60 C 4 dz2 Ryd( 3d) 0.00035 2.53046 61 C 5 S Cor( 1S) 1.99910 -9.83431 62 C 5 S Val( 2S) 0.94971 0.04290 63 C 5 S Ryd( 3S) 0.00058 1.38177 64 C 5 S Ryd( 4S) 0.00004 4.23344 65 C 5 px Val( 2p) 1.15927 0.15588 66 C 5 px Ryd( 3p) 0.00512 1.27970 67 C 5 py Val( 2p) 1.08664 0.16956 68 C 5 py Ryd( 3p) 0.00466 0.88438 69 C 5 pz Val( 2p) 1.04144 0.10337 70 C 5 pz Ryd( 3p) 0.00091 0.81628 71 C 5 dxy Ryd( 3d) 0.00060 2.64470 72 C 5 dxz Ryd( 3d) 0.00016 2.10323 73 C 5 dyz Ryd( 3d) 0.00079 2.15957 74 C 5 dx2y2 Ryd( 3d) 0.00091 2.79019 75 C 5 dz2 Ryd( 3d) 0.00036 2.54269 76 H 6 S Val( 1S) 0.81231 0.24700 77 H 6 S Ryd( 2S) 0.00131 0.75062 78 H 6 px Ryd( 2p) 0.00016 2.83498 79 H 6 py Ryd( 2p) 0.00032 3.07732 80 H 6 pz Ryd( 2p) 0.00021 2.41615 81 H 7 S Val( 1S) 0.81837 0.24463 82 H 7 S Ryd( 2S) 0.00197 0.76082 83 H 7 px Ryd( 2p) 0.00015 2.81082 84 H 7 py Ryd( 2p) 0.00034 3.09087 85 H 7 pz Ryd( 2p) 0.00017 2.41165 86 H 8 S Val( 1S) 0.81388 0.26612 87 H 8 S Ryd( 2S) 0.00142 0.79812 88 H 8 px Ryd( 2p) 0.00040 3.20690 89 H 8 py Ryd( 2p) 0.00017 2.66351 90 H 8 pz Ryd( 2p) 0.00019 2.42963 91 H 9 S Val( 1S) 1.09610 0.20753 92 H 9 S Ryd( 2S) 0.00012 0.93833 93 H 9 px Ryd( 2p) 0.00010 2.73743 94 H 9 py Ryd( 2p) 0.00028 2.99627 95 H 9 pz Ryd( 2p) 0.00004 2.43478 96 H 10 S Val( 1S) 0.81388 0.26611 97 H 10 S Ryd( 2S) 0.00142 0.79811 98 H 10 px Ryd( 2p) 0.00025 2.84367 99 H 10 py Ryd( 2p) 0.00032 3.02668 100 H 10 pz Ryd( 2p) 0.00019 2.42962 101 H 11 S Val( 1S) 0.81836 0.24463 102 H 11 S Ryd( 2S) 0.00197 0.76083 103 H 11 px Ryd( 2p) 0.00042 3.18840 104 H 11 py Ryd( 2p) 0.00007 2.71326 105 H 11 pz Ryd( 2p) 0.00017 2.41164 106 B 12 S Cor( 1S) 1.99906 -6.36911 107 B 12 S Val( 2S) 0.67836 0.28708 108 B 12 S Ryd( 3S) 0.00040 1.21058 109 B 12 S Ryd( 4S) 0.00020 3.14204 110 B 12 px Val( 2p) 0.73419 0.37388 111 B 12 px Ryd( 3p) 0.00360 0.70421 112 B 12 py Val( 2p) 0.80426 0.38903 113 B 12 py Ryd( 3p) 0.00326 0.77891 114 B 12 pz Val( 2p) 0.57061 0.23035 115 B 12 pz Ryd( 3p) 0.00183 0.68210 116 B 12 dxy Ryd( 3d) 0.00073 2.30342 117 B 12 dxz Ryd( 3d) 0.00023 1.74880 118 B 12 dyz Ryd( 3d) 0.00025 1.72958 119 B 12 dx2y2 Ryd( 3d) 0.00079 2.25388 120 B 12 dz2 Ryd( 3d) 0.00033 2.07460 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.34001 1.99907 4.32710 0.01384 6.34001 C 2 -0.25029 1.99910 4.23706 0.01413 6.25029 C 3 -0.58812 1.99901 4.57733 0.01178 6.58812 C 4 -0.58813 1.99901 4.57734 0.01178 6.58813 C 5 -0.25030 1.99910 4.23707 0.01413 6.25030 H 6 0.18569 0.00000 0.81231 0.00200 0.81431 H 7 0.17901 0.00000 0.81837 0.00263 0.82099 H 8 0.18394 0.00000 0.81388 0.00218 0.81606 H 9 -0.09664 0.00000 1.09610 0.00054 1.09664 H 10 0.18394 0.00000 0.81388 0.00218 0.81606 H 11 0.17901 0.00000 0.81836 0.00263 0.82099 B 12 0.20190 1.99906 2.78742 0.01161 4.79810 ======================================================================= * Total * -1.00000 11.99436 29.91622 0.08942 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91622 ( 99.7207% of 30) Natural Minimal Basis 41.91058 ( 99.7871% of 42) Natural Rydberg Basis 0.08942 ( 0.2129% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 3 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 4 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.29)3p( 0.01) H 6 1S( 0.81) H 7 1S( 0.82) H 8 1S( 0.81) H 9 1S( 1.10) H 10 1S( 0.81) H 11 1S( 0.82) B 12 [core]2S( 0.68)2p( 2.11)3p( 0.01) 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 39.10613 2.89387 6 12 0 3 3 3 0.49 2(2) 1.90 39.10613 2.89387 6 12 0 3 3 3 0.49 3(1) 1.80 39.10613 2.89387 6 12 0 3 3 3 0.49 4(2) 1.80 39.10613 2.89387 6 12 0 3 3 3 0.49 5(1) 1.70 40.37194 1.62806 6 14 0 1 1 3 0.49 6(2) 1.70 40.45419 1.54581 6 14 0 1 1 3 0.40 7(3) 1.70 40.37194 1.62806 6 14 0 1 1 3 0.49 8(4) 1.70 40.37186 1.62814 6 14 0 1 1 3 0.49 9(5) 1.70 40.45419 1.54581 6 14 0 1 1 3 0.40 10(1) 1.60 40.45419 1.54581 6 14 0 1 1 3 0.40 11(2) 1.60 40.37194 1.62806 6 14 0 1 1 3 0.49 12(3) 1.60 40.37186 1.62814 6 14 0 1 1 3 0.49 13(4) 1.60 40.45419 1.54581 6 14 0 1 1 3 0.40 14(1) 1.50 40.45419 1.54581 6 14 0 1 1 3 0.40 15(2) 1.50 40.37194 1.62806 6 14 0 1 1 3 0.49 16(3) 1.50 40.37186 1.62814 6 14 0 1 1 3 0.49 17(4) 1.50 40.45419 1.54581 6 14 0 1 1 3 0.40 18(1) 1.70 40.45419 1.54581 6 14 0 1 1 3 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99438 ( 99.953% of 12) Valence Lewis 28.45981 ( 94.866% of 30) ================== ============================ Total Lewis 40.45419 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48657 ( 3.539% of 42) Rydberg non-Lewis 0.05924 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54581 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97967) BD ( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0001 0.5990 -0.0072 0.0010 0.7992 0.0213 -0.0282 -0.0286 0.0003 0.0000 0.0001 0.0000 0.0000 0.0158 -0.0107 ( 49.96%) 0.7068* C 2 s( 35.54%)p 1.81( 64.42%)d 0.00( 0.04%) -0.0001 0.5961 -0.0075 0.0006 -0.8018 -0.0192 -0.0140 -0.0265 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0167 -0.0107 2. (1.97968) BD ( 1) C 1 - C 5 ( 50.04%) 0.7074* C 1 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0001 0.5990 -0.0072 0.0010 -0.4239 -0.0354 0.6781 0.0041 -0.0006 0.0000 -0.0136 0.0000 0.0000 -0.0080 -0.0107 ( 49.96%) 0.7068* C 5 s( 35.54%)p 1.81( 64.42%)d 0.00( 0.04%) -0.0001 0.5961 -0.0075 0.0006 0.3887 -0.0133 -0.7015 -0.0298 0.0006 0.0000 -0.0143 0.0000 0.0000 -0.0086 -0.0107 3. (1.98501) BD ( 1) C 1 - H 6 ( 59.44%) 0.7710* C 1 s( 28.21%)p 2.54( 71.75%)d 0.00( 0.04%) 0.0004 -0.5310 -0.0117 0.0020 0.4235 -0.0038 0.7335 -0.0066 -0.0003 0.0000 -0.0154 0.0000 0.0000 0.0089 0.0110 ( 40.56%) 0.6369* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 -0.0108 -0.0188 0.0000 4. (1.98269) BD ( 1) C 2 - C 3 ( 50.77%) 0.7125* C 2 s( 37.58%)p 1.66( 62.39%)d 0.00( 0.03%) -0.0001 0.6130 -0.0079 0.0007 0.4436 0.0351 0.6526 -0.0013 -0.0003 0.0000 0.0140 0.0000 0.0000 -0.0058 -0.0098 ( 49.23%) 0.7017* C 3 s( 32.50%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 -0.4123 0.0058 -0.7089 -0.0441 0.0003 0.0000 0.0147 0.0000 0.0000 -0.0091 -0.0123 5. (1.76861) BD ( 2) C 2 - C 3 ( 48.12%) 0.6937* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9996 -0.0213 0.0000 0.0059 0.0163 0.0000 0.0000 ( 51.88%) 0.7203* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9998 -0.0055 0.0000 -0.0107 -0.0152 0.0000 0.0000 6. (1.98568) BD ( 1) C 2 - H 7 ( 59.32%) 0.7702* C 2 s( 26.86%)p 2.72( 73.09%)d 0.00( 0.05%) 0.0003 -0.5181 -0.0133 0.0012 -0.3978 0.0027 0.7567 -0.0131 -0.0006 0.0000 0.0149 0.0000 0.0000 0.0118 0.0111 ( 40.68%) 0.6378* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0104 -0.0194 0.0000 7. (1.98424) BD ( 1) C 3 - H 8 ( 59.42%) 0.7708* C 3 s( 25.43%)p 2.93( 74.52%)d 0.00( 0.05%) -0.0003 0.5043 -0.0051 -0.0025 0.8580 0.0042 -0.0943 0.0077 0.0003 0.0000 -0.0073 0.0000 0.0000 0.0171 -0.0119 ( 40.58%) 0.6370* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 -0.0216 0.0009 0.0000 8. (1.96997) BD ( 1) C 3 - B 12 ( 66.70%) 0.8167* C 3 s( 41.98%)p 1.38( 58.01%)d 0.00( 0.01%) 0.0000 0.6478 0.0159 0.0012 -0.3041 0.0299 0.6976 -0.0068 -0.0005 0.0000 -0.0065 0.0000 0.0000 -0.0030 -0.0057 ( 33.30%) 0.5771* B 12 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.08%) 0.0000 0.5781 -0.0059 0.0048 0.4076 0.0389 -0.7051 -0.0113 0.0006 0.0000 -0.0186 0.0000 0.0000 -0.0158 -0.0132 9. (1.98269) BD ( 1) C 4 - C 5 ( 49.23%) 0.7017* C 4 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5696 -0.0200 0.0010 -0.4079 -0.0410 -0.7115 -0.0170 0.0003 0.0000 0.0153 0.0000 0.0000 -0.0082 -0.0123 ( 50.77%) 0.7125* C 5 s( 37.58%)p 1.66( 62.39%)d 0.00( 0.03%) -0.0001 0.6130 -0.0079 0.0007 0.3434 -0.0187 0.7104 0.0298 -0.0003 0.0000 0.0120 0.0000 0.0000 -0.0093 -0.0098 10. (1.76859) BD ( 2) C 4 - C 5 ( 51.88%) 0.7203* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9998 -0.0055 0.0000 -0.0078 -0.0168 0.0000 0.0000 ( 48.12%) 0.6937* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9996 -0.0214 0.0000 0.0112 0.0132 0.0000 0.0000 11. (1.98424) BD ( 1) C 4 - H 10 ( 59.42%) 0.7708* C 4 s( 25.43%)p 2.93( 74.52%)d 0.00( 0.05%) -0.0003 0.5043 -0.0051 -0.0025 -0.5106 0.0045 0.6960 0.0075 -0.0006 0.0000 -0.0185 0.0000 0.0000 -0.0022 -0.0119 ( 40.58%) 0.6370* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0116 -0.0183 0.0000 12. (1.96998) BD ( 1) C 4 - B 12 ( 66.70%) 0.8167* C 4 s( 41.99%)p 1.38( 58.00%)d 0.00( 0.01%) 0.0000 0.6478 0.0159 0.0012 0.7562 -0.0209 0.0854 0.0225 0.0002 0.0000 -0.0006 0.0000 0.0000 0.0071 -0.0057 ( 33.30%) 0.5771* B 12 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.08%) 0.0000 0.5780 -0.0059 0.0048 -0.8145 -0.0293 0.0006 0.0280 -0.0003 0.0000 0.0044 0.0000 0.0000 0.0240 -0.0132 13. (1.98568) BD ( 1) C 5 - H 11 ( 59.32%) 0.7702* C 5 s( 26.86%)p 2.72( 73.09%)d 0.00( 0.05%) 0.0003 -0.5181 -0.0133 0.0012 0.8542 -0.0127 0.0337 -0.0042 0.0003 0.0000 -0.0028 0.0000 0.0000 -0.0188 0.0111 ( 40.68%) 0.6378* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 -0.0220 -0.0007 0.0000 14. (1.98606) BD ( 1) H 9 - B 12 ( 55.10%) 0.7423* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 -0.0090 -0.0156 0.0000 ( 44.90%) 0.6701* B 12 s( 33.12%)p 2.02( 66.82%)d 0.00( 0.06%) -0.0005 0.5755 0.0069 -0.0060 0.4088 -0.0008 0.7079 -0.0015 -0.0003 0.0000 0.0185 0.0000 0.0000 -0.0107 -0.0105 15. (1.99907) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 16. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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. (1.99902) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99902) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99910) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 20. (1.99907) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.14702) LP ( 1) C 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9996 -0.0282 0.0000 0.0044 0.0076 0.0000 0.0000 22. (0.57247) LP*( 1) B 12 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 0.9984 -0.0535 0.0000 -0.0100 -0.0173 0.0000 0.0000 23. (0.00435) RY*( 1) C 1 s( 0.02%)p99.99( 93.02%)d99.99( 6.96%) 0.0000 0.0117 -0.0029 0.0033 0.0110 0.4822 0.0190 0.8350 0.0000 -0.0004 0.2266 -0.0002 0.0000 -0.1308 -0.0337 24. (0.00250) RY*( 2) C 1 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0000 0.0000 -0.0371 0.8555 0.0214 -0.4940 0.0000 0.0006 -0.0744 0.0000 -0.0001 -0.1288 0.0000 25. (0.00126) RY*( 3) C 1 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0251 0.9690 0.0000 0.1231 0.2128 -0.0002 -0.0002 26. (0.00052) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0007 0.8659 -0.5001 0.0001 0.0010 27. (0.00036) RY*( 5) C 1 s( 98.77%)p 0.00( 0.10%)d 0.01( 1.13%) 0.0000 0.0014 0.9865 0.1205 0.0083 -0.0132 0.0143 -0.0228 0.0000 0.0000 0.0871 0.0000 -0.0001 -0.0504 -0.0343 28. (0.00012) RY*( 6) C 1 s( 0.00%)p 1.00( 2.25%)d43.43( 97.75%) 0.0000 0.0000 0.0001 0.0000 -0.0226 0.1280 0.0130 -0.0739 0.0000 0.0001 0.4942 0.0000 0.0007 0.8563 -0.0001 29. (0.00005) RY*( 7) C 1 s( 58.77%)p 0.00( 0.07%)d 0.70( 41.17%) 30. (0.00001) RY*( 8) C 1 s( 2.83%)p 2.40( 6.79%)d31.95( 90.39%) 31. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 6.05%)d15.52( 93.95%) 32. (0.00001) RY*(10) C 1 s( 39.64%)p 0.00( 0.08%)d 1.52( 60.28%) 33. (0.00521) RY*( 1) C 2 s( 0.03%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0072 -0.0079 -0.0059 -0.5888 0.0279 0.7561 0.0000 -0.0007 -0.2045 0.0001 -0.0002 -0.1927 -0.0402 34. (0.00313) RY*( 2) C 2 s( 0.17%)p99.99( 97.83%)d12.08( 2.01%) 0.0000 0.0009 0.0395 -0.0099 0.0365 -0.7779 0.0127 -0.6096 0.0000 0.0001 0.0888 -0.0001 0.0000 -0.1103 0.0024 35. (0.00098) RY*( 3) C 2 s( 0.00%)p 1.00( 2.56%)d38.04( 97.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0166 -0.1592 0.0004 0.8486 0.5042 -0.0006 -0.0001 36. (0.00045) RY*( 4) C 2 s( 0.00%)p 1.00( 87.07%)d 0.15( 12.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0143 0.9330 -0.0001 -0.0372 0.3577 -0.0002 -0.0004 37. (0.00030) RY*( 5) C 2 s( 86.47%)p 0.01( 0.98%)d 0.15( 12.54%) 0.0000 0.0021 0.9238 0.1069 -0.0173 0.0968 0.0129 -0.0013 0.0000 0.0001 0.0071 -0.0001 -0.0002 -0.3523 0.0356 38. (0.00013) RY*( 6) C 2 s( 10.91%)p 0.19( 2.11%)d 7.97( 86.98%) 0.0000 0.0034 0.3274 0.0440 0.0191 -0.1432 0.0127 -0.0064 0.0000 0.0000 -0.4189 0.0005 0.0005 0.8305 0.0681 39. (0.00005) RY*( 7) C 2 s( 64.79%)p 0.00( 0.02%)d 0.54( 35.20%) 40. (0.00001) RY*( 8) C 2 s( 2.29%)p 3.14( 7.18%)d39.59( 90.54%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 10.40%)d 8.62( 89.60%) 42. (0.00001) RY*(10) C 2 s( 35.37%)p 0.00( 0.07%)d 1.83( 64.56%) 43. (0.00345) RY*( 1) C 3 s( 0.47%)p99.99( 94.06%)d11.65( 5.47%) 0.0000 -0.0332 0.0599 0.0029 0.0253 0.7938 -0.0002 -0.5567 0.0000 0.0006 -0.0439 -0.0001 -0.0001 -0.2292 0.0159 44. (0.00205) RY*( 2) C 3 s( 1.80%)p52.97( 95.29%)d 1.62( 2.92%) 0.0000 0.0085 0.1304 -0.0303 -0.0141 0.5321 -0.0313 0.8176 0.0000 -0.0003 0.1079 -0.0001 0.0000 -0.1322 0.0051 45. (0.00089) RY*( 3) C 3 s( 0.00%)p 1.00( 70.13%)d 0.43( 29.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0005 -0.0051 0.8374 0.0001 -0.1711 -0.5191 0.0004 0.0005 46. (0.00017) RY*( 4) C 3 s( 88.67%)p 0.01( 0.63%)d 0.12( 10.70%) 0.0000 0.0008 0.9319 -0.1350 -0.0053 -0.0406 -0.0239 -0.0639 0.0000 0.0000 -0.1441 0.0002 0.0000 0.2763 -0.0993 47. (0.00006) RY*( 5) C 3 s( 1.01%)p 1.48( 1.50%)d96.27( 97.49%) 48. (0.00006) RY*( 6) C 3 s( 0.00%)p 1.00( 15.91%)d 5.28( 84.09%) 49. (0.00001) RY*( 7) C 3 s( 1.55%)p 0.12( 0.18%)d63.43( 98.27%) 50. (0.00001) RY*( 8) C 3 s( 99.79%)p 0.00( 0.04%)d 0.00( 0.17%) 51. (0.00001) RY*( 9) C 3 s( 6.80%)p 1.22( 8.32%)d12.48( 84.88%) 52. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 13.99%)d 6.15( 86.01%) 53. (0.00345) RY*( 1) C 4 s( 0.47%)p99.99( 94.06%)d11.64( 5.47%) 0.0000 -0.0332 0.0599 0.0029 -0.0129 -0.8789 0.0218 0.4092 0.0000 -0.0005 0.1765 -0.0001 0.0002 0.1526 0.0159 54. (0.00205) RY*( 2) C 4 s( 1.80%)p53.01( 95.29%)d 1.62( 2.92%) 0.0000 0.0085 0.1303 -0.0303 -0.0200 0.4421 -0.0278 0.8696 0.0000 -0.0004 0.1685 -0.0001 0.0000 -0.0273 0.0051 55. (0.00089) RY*( 3) C 4 s( 0.00%)p 1.00( 70.12%)d 0.43( 29.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0005 -0.0051 0.8374 -0.0001 -0.3641 -0.4077 0.0004 0.0003 56. (0.00017) RY*( 4) C 4 s( 88.66%)p 0.01( 0.63%)d 0.12( 10.71%) 0.0000 0.0008 0.9319 -0.1351 -0.0180 -0.0350 -0.0165 -0.0670 0.0000 0.0000 -0.3116 0.0002 -0.0002 -0.0132 -0.0993 57. (0.00006) RY*( 5) C 4 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 58. (0.00006) RY*( 6) C 4 s( 1.02%)p 1.47( 1.50%)d95.84( 97.49%) 59. (0.00001) RY*( 7) C 4 s( 99.94%)p 0.00( 0.04%)d 0.00( 0.02%) 60. (0.00001) RY*( 8) C 4 s( 1.42%)p 0.11( 0.16%)d69.23( 98.42%) 61. (0.00001) RY*( 9) C 4 s( 6.78%)p 1.23( 8.35%)d12.51( 84.87%) 62. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 13.99%)d 6.15( 86.01%) 63. (0.00520) RY*( 1) C 5 s( 0.03%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0073 -0.0079 0.0271 0.9492 0.0089 -0.1319 0.0000 0.0004 0.0645 0.0001 0.0002 0.2735 -0.0402 64. (0.00313) RY*( 2) C 5 s( 0.17%)p99.99( 97.83%)d12.13( 2.01%) 0.0000 0.0009 0.0394 -0.0099 -0.0073 -0.1391 0.0379 -0.9785 0.0000 0.0006 0.1399 -0.0001 0.0000 -0.0218 0.0024 65. (0.00098) RY*( 3) C 5 s( 0.00%)p 1.00( 2.56%)d38.05( 97.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0166 -0.1592 -0.0003 0.0125 0.9870 -0.0006 -0.0011 66. (0.00045) RY*( 4) C 5 s( 0.00%)p 1.00( 87.07%)d 0.15( 12.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0143 0.9330 0.0002 0.3284 0.1465 -0.0002 0.0000 67. (0.00030) RY*( 5) C 5 s( 86.45%)p 0.01( 0.98%)d 0.15( 12.56%) 0.0000 0.0021 0.9236 0.1068 0.0199 -0.0495 -0.0086 0.0832 0.0000 -0.0001 0.3089 -0.0002 0.0003 0.1701 0.0356 68. (0.00013) RY*( 6) C 5 s( 10.94%)p 0.19( 2.11%)d 7.95( 86.96%) 0.0000 0.0034 0.3277 0.0442 0.0015 0.0661 0.0229 -0.1272 0.0000 0.0001 -0.9285 0.0006 -0.0002 -0.0528 0.0682 69. (0.00005) RY*( 7) C 5 s( 64.78%)p 0.00( 0.02%)d 0.54( 35.20%) 70. (0.00001) RY*( 8) C 5 s( 2.29%)p 3.14( 7.18%)d39.57( 90.54%) 71. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 10.40%)d 8.61( 89.60%) 72. (0.00001) RY*(10) C 5 s( 35.37%)p 0.00( 0.07%)d 1.82( 64.56%) 73. (0.00131) RY*( 1) H 6 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0104 0.0180 0.0000 74. (0.00021) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 1.0000 75. (0.00008) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 76. (0.00001) RY*( 4) H 6 s( 0.09%)p99.99( 99.91%) 77. (0.00198) RY*( 1) H 7 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0049 0.0150 0.0000 78. (0.00017) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 1.0000 79. (0.00007) RY*( 3) H 7 s( 0.01%)p99.99( 99.99%) 80. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 81. (0.00143) RY*( 1) H 8 s( 99.25%)p 0.01( 0.75%) -0.0017 0.9963 -0.0526 0.0684 -0.0001 82. (0.00019) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 1.0000 83. (0.00016) RY*( 3) H 8 s( 0.46%)p99.99( 99.54%) 0.0005 0.0678 -0.0141 -0.9976 0.0006 84. (0.00001) RY*( 4) H 8 s( 0.33%)p99.99( 99.67%) 85. (0.00012) RY*( 1) H 9 s( 99.90%)p 0.00( 0.10%) -0.0007 0.9995 -0.0155 -0.0267 0.0000 86. (0.00004) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 87. (0.00001) RY*( 3) H 9 s( 0.10%)p99.99( 99.90%) 88. (0.00001) RY*( 4) H 9 s( 0.03%)p99.99( 99.97%) 89. (0.00143) RY*( 1) H 10 s( 99.26%)p 0.01( 0.74%) -0.0017 0.9963 0.0854 -0.0115 0.0000 90. (0.00019) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 1.0000 91. (0.00016) RY*( 3) H 10 s( 0.46%)p99.99( 99.54%) 0.0005 0.0676 -0.8569 -0.5110 0.0001 92. (0.00001) RY*( 4) H 10 s( 0.33%)p99.99( 99.67%) 93. (0.00198) RY*( 1) H 11 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0105 0.0116 0.0000 94. (0.00017) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 1.0000 95. (0.00007) RY*( 3) H 11 s( 0.01%)p99.99( 99.99%) 96. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 97. (0.00331) RY*( 1) B 12 s( 3.33%)p27.21( 90.56%)d 1.84( 6.11%) 0.0000 -0.0078 0.1736 0.0554 0.0066 0.4758 0.0115 0.8240 0.0000 -0.0004 -0.2117 0.0002 0.0001 0.1222 0.0376 98. (0.00208) RY*( 2) B 12 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 -0.0465 0.8632 0.0268 -0.4985 0.0000 0.0006 0.0300 0.0000 0.0000 0.0519 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.41%)p 0.02( 1.66%)d 0.05( 4.93%) 0.0000 0.0027 0.9123 0.3192 -0.0067 -0.0640 -0.0115 -0.1108 0.0000 0.0000 0.1922 -0.0001 0.0000 -0.1111 0.0045 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 61.67%)d 0.62( 38.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0005 0.0356 0.7845 -0.0004 -0.6190 -0.0129 0.0002 -0.0003 101. (0.00022) RY*( 5) B 12 s( 0.00%)p 1.00( 24.02%)d 3.16( 75.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0222 0.4896 0.0006 0.6344 -0.5978 0.0002 0.0010 102. (0.00013) RY*( 6) B 12 s( 94.06%)p 0.00( 0.02%)d 0.06( 5.92%) 0.0000 0.0025 -0.3178 0.9163 0.0057 -0.0053 0.0099 -0.0093 0.0000 0.0000 -0.0191 -0.0001 0.0003 0.0109 0.2423 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 104. (0.00002) RY*( 8) B 12 s( 3.27%)p 2.14( 6.99%)d27.48( 89.74%) 105. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 14.34%)d 5.97( 85.66%) 106. (0.00001) RY*(10) B 12 s( 5.98%)p 0.14( 0.84%)d15.59( 93.19%) 107. (0.01838) BD*( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) 0.0001 -0.5990 0.0072 -0.0010 -0.7992 -0.0213 0.0282 0.0286 -0.0003 0.0000 -0.0001 0.0000 0.0000 -0.0158 0.0107 ( 50.04%) -0.7074* C 2 s( 35.54%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0001 -0.5961 0.0075 -0.0006 0.8018 0.0192 0.0140 0.0265 0.0002 0.0000 -0.0003 0.0000 0.0000 -0.0167 0.0107 108. (0.01838) BD*( 1) C 1 - C 5 ( 49.96%) 0.7068* C 1 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) 0.0001 -0.5990 0.0072 -0.0010 0.4239 0.0354 -0.6781 -0.0041 0.0006 0.0000 0.0136 0.0000 0.0000 0.0080 0.0107 ( 50.04%) -0.7074* C 5 s( 35.54%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0001 -0.5961 0.0075 -0.0006 -0.3887 0.0133 0.7015 0.0298 -0.0006 0.0000 0.0143 0.0000 0.0000 0.0086 0.0107 109. (0.01275) BD*( 1) C 1 - H 6 ( 40.56%) 0.6369* C 1 s( 28.21%)p 2.54( 71.75%)d 0.00( 0.04%) -0.0004 0.5310 0.0117 -0.0020 -0.4235 0.0038 -0.7335 0.0066 0.0003 0.0000 0.0154 0.0000 0.0000 -0.0089 -0.0110 ( 59.44%) -0.7710* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0108 0.0188 0.0000 110. (0.01823) BD*( 1) C 2 - C 3 ( 49.23%) 0.7017* C 2 s( 37.58%)p 1.66( 62.39%)d 0.00( 0.03%) 0.0001 -0.6130 0.0079 -0.0007 -0.4436 -0.0351 -0.6526 0.0013 0.0003 0.0000 -0.0140 0.0000 0.0000 0.0058 0.0098 ( 50.77%) -0.7125* C 3 s( 32.50%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 -0.5697 0.0200 -0.0010 0.4123 -0.0058 0.7089 0.0441 -0.0003 0.0000 -0.0147 0.0000 0.0000 0.0091 0.0123 111. (0.36767) BD*( 2) C 2 - C 3 ( 51.88%) 0.7203* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9996 -0.0213 0.0000 0.0059 0.0163 0.0000 0.0000 ( 48.12%) -0.6937* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9998 -0.0055 0.0000 -0.0107 -0.0152 0.0000 0.0000 112. (0.01843) BD*( 1) C 2 - H 7 ( 40.68%) 0.6378* C 2 s( 26.86%)p 2.72( 73.09%)d 0.00( 0.05%) -0.0003 0.5181 0.0133 -0.0012 0.3978 -0.0027 -0.7567 0.0131 0.0006 0.0000 -0.0149 0.0000 0.0000 -0.0118 -0.0111 ( 59.32%) -0.7702* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 -0.0104 0.0194 0.0000 113. (0.01518) BD*( 1) C 3 - H 8 ( 40.58%) 0.6370* C 3 s( 25.43%)p 2.93( 74.52%)d 0.00( 0.05%) 0.0003 -0.5043 0.0051 0.0025 -0.8580 -0.0042 0.0943 -0.0077 -0.0003 0.0000 0.0073 0.0000 0.0000 -0.0171 0.0119 ( 59.42%) -0.7708* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0216 -0.0009 0.0000 114. (0.01032) BD*( 1) C 3 - B 12 ( 33.30%) 0.5771* C 3 s( 41.98%)p 1.38( 58.01%)d 0.00( 0.01%) 0.0000 -0.6478 -0.0159 -0.0012 0.3041 -0.0299 -0.6976 0.0068 0.0005 0.0000 0.0065 0.0000 0.0000 0.0030 0.0057 ( 66.70%) -0.8167* B 12 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.08%) 0.0000 -0.5781 0.0059 -0.0048 -0.4076 -0.0389 0.7051 0.0113 -0.0006 0.0000 0.0186 0.0000 0.0000 0.0158 0.0132 115. (0.01823) BD*( 1) C 4 - C 5 ( 50.77%) 0.7125* C 4 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5696 -0.0200 0.0010 -0.4079 -0.0410 -0.7115 -0.0170 0.0003 0.0000 0.0153 0.0000 0.0000 -0.0082 -0.0123 ( 49.23%) -0.7017* C 5 s( 37.58%)p 1.66( 62.39%)d 0.00( 0.03%) -0.0001 0.6130 -0.0079 0.0007 0.3434 -0.0187 0.7104 0.0298 -0.0003 0.0000 0.0120 0.0000 0.0000 -0.0093 -0.0098 116. (0.36771) BD*( 2) C 4 - C 5 ( 48.12%) 0.6937* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0006 0.0000 -0.9998 0.0055 0.0000 0.0078 0.0168 0.0000 0.0000 ( 51.88%) -0.7203* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0006 0.0000 -0.9996 0.0214 0.0000 -0.0112 -0.0132 0.0000 0.0000 117. (0.01518) BD*( 1) C 4 - H 10 ( 40.58%) 0.6370* C 4 s( 25.43%)p 2.93( 74.52%)d 0.00( 0.05%) 0.0003 -0.5043 0.0051 0.0025 0.5106 -0.0045 -0.6960 -0.0075 0.0006 0.0000 0.0185 0.0000 0.0000 0.0022 0.0119 ( 59.42%) -0.7708* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 -0.0116 0.0183 0.0000 118. (0.01032) BD*( 1) C 4 - B 12 ( 33.30%) 0.5771* C 4 s( 41.99%)p 1.38( 58.00%)d 0.00( 0.01%) 0.0000 -0.6478 -0.0159 -0.0012 -0.7562 0.0209 -0.0854 -0.0225 -0.0002 0.0000 0.0006 0.0000 0.0000 -0.0071 0.0057 ( 66.70%) -0.8167* B 12 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.08%) 0.0000 -0.5780 0.0059 -0.0048 0.8145 0.0293 -0.0006 -0.0280 0.0003 0.0000 -0.0044 0.0000 0.0000 -0.0240 0.0132 119. (0.01843) BD*( 1) C 5 - H 11 ( 40.68%) 0.6378* C 5 s( 26.86%)p 2.72( 73.09%)d 0.00( 0.05%) -0.0003 0.5181 0.0133 -0.0012 -0.8542 0.0127 -0.0337 0.0042 -0.0003 0.0000 0.0028 0.0000 0.0000 0.0188 -0.0111 ( 59.32%) -0.7702* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0220 0.0007 0.0000 120. (0.00491) BD*( 1) H 9 - B 12 ( 44.90%) 0.6701* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0001 0.0090 0.0156 0.0000 ( 55.10%) -0.7423* B 12 s( 33.12%)p 2.02( 66.82%)d 0.00( 0.06%) 0.0005 -0.5755 -0.0069 0.0060 -0.4088 0.0008 -0.7079 0.0015 0.0003 0.0000 -0.0185 0.0000 0.0000 0.0107 0.0105 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 90.0 359.8 90.0 356.0 3.7 90.0 182.8 3.1 2. BD ( 1) C 1 - C 5 90.0 120.2 90.0 124.0 3.7 90.0 297.2 3.1 4. BD ( 1) C 2 - C 3 90.0 57.6 90.0 53.7 3.9 90.0 241.6 4.0 5. BD ( 2) C 2 - C 3 90.0 57.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - B 12 90.0 117.6 90.0 111.7 5.9 90.0 301.9 4.3 9. BD ( 1) C 4 - C 5 90.0 242.4 90.0 238.4 4.0 90.0 66.3 3.9 10. BD ( 2) C 4 - C 5 90.0 242.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 4 - B 12 90.0 2.4 90.0 8.3 5.9 90.0 178.1 4.3 21. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 0.0 0.0 -- -- -- -- 111. BD*( 2) C 2 - C 3 90.0 57.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 242.4 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 / 43. RY*( 1) C 3 1.40 1.94 0.047 1. BD ( 1) C 1 - C 2 / 64. RY*( 2) C 5 1.77 1.40 0.045 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 5 2.91 1.25 0.054 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 1.18 1.12 0.033 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 3.22 1.27 0.057 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 0.88 1.11 0.028 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 3 - H 8 1.98 1.13 0.042 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 5 - H 11 2.23 1.11 0.044 2. BD ( 1) C 1 - C 5 / 34. RY*( 2) C 2 1.77 1.40 0.045 2. BD ( 1) C 1 - C 5 / 53. RY*( 1) C 4 1.40 1.94 0.047 2. BD ( 1) C 1 - C 5 /107. BD*( 1) C 1 - C 2 2.91 1.25 0.054 2. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - H 6 1.18 1.12 0.033 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 2.23 1.11 0.044 2. BD ( 1) C 1 - C 5 /115. BD*( 1) C 4 - C 5 3.21 1.27 0.057 2. BD ( 1) C 1 - C 5 /117. BD*( 1) C 4 - H 10 1.97 1.13 0.042 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 0.88 1.11 0.028 3. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 1.09 1.74 0.039 3. BD ( 1) C 1 - H 6 / 63. RY*( 1) C 5 1.09 1.74 0.039 3. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 2 0.65 1.10 0.024 3. BD ( 1) C 1 - H 6 /108. BD*( 1) C 1 - C 5 0.65 1.10 0.024 3. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 3.38 1.12 0.055 3. BD ( 1) C 1 - H 6 /115. BD*( 1) C 4 - C 5 3.38 1.12 0.055 4. BD ( 1) C 2 - C 3 / 23. RY*( 1) C 1 0.64 1.92 0.031 4. BD ( 1) C 2 - C 3 / 24. RY*( 2) C 1 1.30 1.38 0.038 4. BD ( 1) C 2 - C 3 / 98. RY*( 2) B 12 0.81 1.11 0.027 4. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 3.32 1.25 0.057 4. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 6 2.33 1.11 0.045 4. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.31 1.11 0.034 4. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - H 8 0.89 1.12 0.028 4. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - B 12 3.47 1.21 0.058 4. BD ( 1) C 2 - C 3 /120. BD*( 1) H 9 - B 12 1.12 1.16 0.032 5. BD ( 2) C 2 - C 3 / 21. LP ( 1) C 1 37.25 0.13 0.083 5. BD ( 2) C 2 - C 3 / 22. LP*( 1) B 12 24.29 0.25 0.077 5. BD ( 2) C 2 - C 3 / 25. RY*( 3) C 1 1.41 0.91 0.034 5. BD ( 2) C 2 - C 3 /101. RY*( 5) B 12 0.56 1.52 0.028 5. BD ( 2) C 2 - C 3 /111. BD*( 2) C 2 - C 3 0.70 0.28 0.013 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 1.04 1.77 0.038 6. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 0.90 1.78 0.036 6. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - C 5 3.68 1.10 0.057 6. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.60 1.12 0.023 6. BD ( 1) C 2 - H 7 /114. BD*( 1) C 3 - B 12 2.75 1.06 0.048 7. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 1.07 1.71 0.038 7. BD ( 1) C 3 - H 8 / 97. RY*( 1) B 12 0.54 1.20 0.023 7. BD ( 1) C 3 - H 8 /107. BD*( 1) C 1 - C 2 4.45 1.07 0.062 7. BD ( 1) C 3 - H 8 /110. BD*( 1) C 2 - C 3 0.51 1.09 0.021 7. BD ( 1) C 3 - H 8 /114. BD*( 1) C 3 - B 12 1.33 1.03 0.033 7. BD ( 1) C 3 - H 8 /118. BD*( 1) C 4 - B 12 0.95 1.03 0.028 8. BD ( 1) C 3 - B 12 / 33. RY*( 1) C 2 1.20 1.74 0.041 8. BD ( 1) C 3 - B 12 / 34. RY*( 2) C 2 1.20 1.25 0.035 8. BD ( 1) C 3 - B 12 / 54. RY*( 2) C 4 0.83 1.39 0.031 8. BD ( 1) C 3 - B 12 / 81. RY*( 1) H 8 0.86 1.15 0.028 8. BD ( 1) C 3 - B 12 /110. BD*( 1) C 2 - C 3 4.65 1.12 0.065 8. BD ( 1) C 3 - B 12 /112. BD*( 1) C 2 - H 7 4.26 0.96 0.057 8. BD ( 1) C 3 - B 12 /113. BD*( 1) C 3 - H 8 1.95 0.98 0.039 8. BD ( 1) C 3 - B 12 /117. BD*( 1) C 4 - H 10 3.11 0.98 0.049 8. BD ( 1) C 3 - B 12 /118. BD*( 1) C 4 - B 12 0.57 1.06 0.022 9. BD ( 1) C 4 - C 5 / 23. RY*( 1) C 1 0.64 1.92 0.031 9. BD ( 1) C 4 - C 5 / 24. RY*( 2) C 1 1.30 1.38 0.038 9. BD ( 1) C 4 - C 5 / 98. RY*( 2) B 12 0.81 1.11 0.027 9. BD ( 1) C 4 - C 5 /108. BD*( 1) C 1 - C 5 3.32 1.25 0.057 9. BD ( 1) C 4 - C 5 /109. BD*( 1) C 1 - H 6 2.33 1.11 0.045 9. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 0.89 1.12 0.028 9. BD ( 1) C 4 - C 5 /118. BD*( 1) C 4 - B 12 3.47 1.21 0.058 9. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.31 1.11 0.034 9. BD ( 1) C 4 - C 5 /120. BD*( 1) H 9 - B 12 1.12 1.16 0.032 10. BD ( 2) C 4 - C 5 / 21. LP ( 1) C 1 37.25 0.13 0.083 10. BD ( 2) C 4 - C 5 / 22. LP*( 1) B 12 24.29 0.25 0.077 10. BD ( 2) C 4 - C 5 / 25. RY*( 3) C 1 1.40 0.91 0.034 10. BD ( 2) C 4 - C 5 /100. RY*( 4) B 12 0.94 1.11 0.031 10. BD ( 2) C 4 - C 5 /116. BD*( 2) C 4 - C 5 0.70 0.28 0.013 11. BD ( 1) C 4 - H 10 / 63. RY*( 1) C 5 1.07 1.71 0.038 11. BD ( 1) C 4 - H 10 / 97. RY*( 1) B 12 0.54 1.20 0.023 11. BD ( 1) C 4 - H 10 /108. BD*( 1) C 1 - C 5 4.45 1.07 0.062 11. BD ( 1) C 4 - H 10 /114. BD*( 1) C 3 - B 12 0.95 1.03 0.028 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.51 1.09 0.021 11. BD ( 1) C 4 - H 10 /118. BD*( 1) C 4 - B 12 1.33 1.03 0.033 12. BD ( 1) C 4 - B 12 / 44. RY*( 2) C 3 0.83 1.39 0.031 12. BD ( 1) C 4 - B 12 / 63. RY*( 1) C 5 1.20 1.74 0.041 12. BD ( 1) C 4 - B 12 / 64. RY*( 2) C 5 1.20 1.25 0.035 12. BD ( 1) C 4 - B 12 / 89. RY*( 1) H 10 0.86 1.15 0.028 12. BD ( 1) C 4 - B 12 /113. BD*( 1) C 3 - H 8 3.11 0.98 0.049 12. BD ( 1) C 4 - B 12 /114. BD*( 1) C 3 - B 12 0.57 1.06 0.022 12. BD ( 1) C 4 - B 12 /115. BD*( 1) C 4 - C 5 4.65 1.12 0.065 12. BD ( 1) C 4 - B 12 /117. BD*( 1) C 4 - H 10 1.95 0.98 0.039 12. BD ( 1) C 4 - B 12 /119. BD*( 1) C 5 - H 11 4.26 0.96 0.057 13. BD ( 1) C 5 - H 11 / 23. RY*( 1) C 1 1.04 1.77 0.038 13. BD ( 1) C 5 - H 11 / 53. RY*( 1) C 4 0.90 1.78 0.036 13. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 2 3.68 1.10 0.057 13. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.60 1.12 0.023 13. BD ( 1) C 5 - H 11 /118. BD*( 1) C 4 - B 12 2.74 1.06 0.048 14. BD ( 1) H 9 - B 12 / 43. RY*( 1) C 3 0.81 1.64 0.033 14. BD ( 1) H 9 - B 12 / 53. RY*( 1) C 4 0.81 1.64 0.033 14. BD ( 1) H 9 - B 12 /110. BD*( 1) C 2 - C 3 2.87 0.97 0.047 14. BD ( 1) H 9 - B 12 /115. BD*( 1) C 4 - C 5 2.87 0.97 0.047 15. CR ( 1) C 1 / 33. RY*( 1) C 2 0.50 11.25 0.067 15. CR ( 1) C 1 / 34. RY*( 2) C 2 1.38 10.76 0.109 15. CR ( 1) C 1 / 37. RY*( 5) C 2 0.62 11.23 0.074 15. CR ( 1) C 1 / 63. RY*( 1) C 5 0.50 11.25 0.067 15. CR ( 1) C 1 / 64. RY*( 2) C 5 1.38 10.76 0.109 15. CR ( 1) C 1 / 67. RY*( 5) C 5 0.62 11.23 0.074 15. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.84 10.63 0.085 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.66 10.47 0.075 15. CR ( 1) C 1 /115. BD*( 1) C 4 - C 5 0.84 10.63 0.085 15. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.66 10.47 0.075 16. CR ( 1) C 2 / 24. RY*( 2) C 1 1.54 10.75 0.115 16. CR ( 1) C 2 / 44. RY*( 2) C 3 2.07 10.91 0.134 16. CR ( 1) C 2 /108. BD*( 1) C 1 - C 5 0.75 10.62 0.080 16. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.75 10.48 0.079 16. CR ( 1) C 2 /113. BD*( 1) C 3 - H 8 0.56 10.49 0.069 16. CR ( 1) C 2 /114. BD*( 1) C 3 - B 12 1.09 10.58 0.096 17. CR ( 1) C 3 / 34. RY*( 2) C 2 2.00 10.72 0.131 17. CR ( 1) C 3 / 97. RY*( 1) B 12 0.50 10.70 0.066 17. CR ( 1) C 3 / 98. RY*( 2) B 12 1.65 10.44 0.117 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.90 10.58 0.087 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.87 10.43 0.085 17. CR ( 1) C 3 /114. BD*( 1) C 3 - B 12 0.98 10.54 0.091 18. CR ( 1) C 4 / 64. RY*( 2) C 5 2.00 10.72 0.131 18. CR ( 1) C 4 / 97. RY*( 1) B 12 0.50 10.70 0.066 18. CR ( 1) C 4 / 98. RY*( 2) B 12 1.65 10.44 0.117 18. CR ( 1) C 4 /108. BD*( 1) C 1 - C 5 0.90 10.58 0.087 18. CR ( 1) C 4 /118. BD*( 1) C 4 - B 12 0.98 10.54 0.091 18. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.87 10.43 0.085 19. CR ( 1) C 5 / 24. RY*( 2) C 1 1.54 10.75 0.115 19. CR ( 1) C 5 / 54. RY*( 2) C 4 2.07 10.91 0.134 19. CR ( 1) C 5 /107. BD*( 1) C 1 - C 2 0.75 10.62 0.080 19. CR ( 1) C 5 /109. BD*( 1) C 1 - H 6 0.75 10.48 0.079 19. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.56 10.49 0.069 19. CR ( 1) C 5 /118. BD*( 1) C 4 - B 12 1.09 10.58 0.096 20. CR ( 1) B 12 / 43. RY*( 1) C 3 0.56 7.84 0.059 20. CR ( 1) B 12 / 53. RY*( 1) C 4 0.56 7.84 0.059 20. CR ( 1) B 12 /110. BD*( 1) C 2 - C 3 0.94 7.17 0.074 20. CR ( 1) B 12 /113. BD*( 1) C 3 - H 8 1.27 7.03 0.084 20. CR ( 1) B 12 /115. BD*( 1) C 4 - C 5 0.94 7.17 0.074 20. CR ( 1) B 12 /117. BD*( 1) C 4 - H 10 1.27 7.03 0.085 21. LP ( 1) C 1 / 25. RY*( 3) C 1 2.85 0.78 0.056 21. LP ( 1) C 1 / 35. RY*( 3) C 2 1.02 2.03 0.054 21. LP ( 1) C 1 / 36. RY*( 4) C 2 1.32 0.87 0.040 21. LP ( 1) C 1 / 65. RY*( 3) C 5 1.02 2.03 0.054 21. LP ( 1) C 1 / 66. RY*( 4) C 5 1.32 0.87 0.040 21. LP ( 1) C 1 /111. BD*( 2) C 2 - C 3 71.65 0.15 0.107 21. LP ( 1) C 1 /116. BD*( 2) C 4 - C 5 71.66 0.15 0.107 22. LP*( 1) B 12 / 48. RY*( 6) C 3 0.76 1.71 0.060 22. LP*( 1) B 12 / 57. RY*( 5) C 4 0.76 1.71 0.060 22. LP*( 1) B 12 /100. RY*( 4) B 12 1.68 0.86 0.063 22. LP*( 1) B 12 /111. BD*( 2) C 2 - C 3 175.05 0.02 0.086 22. LP*( 1) B 12 /116. BD*( 2) C 4 - C 5 175.18 0.02 0.086 111. BD*( 2) C 2 - C 3 / 36. RY*( 4) C 2 2.42 0.71 0.087 111. BD*( 2) C 2 - C 3 / 45. RY*( 3) C 3 2.01 0.99 0.093 116. BD*( 2) C 4 - C 5 / 55. RY*( 3) C 4 2.01 0.99 0.093 116. BD*( 2) C 4 - C 5 / 66. RY*( 4) C 5 2.42 0.71 0.087 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 1.97967 -0.47010 110(g),108(g),119(v),113(v) 64(v),43(v),109(g),112(g) 2. BD ( 1) C 1 - C 5 1.97968 -0.47010 115(g),107(g),112(v),117(v) 34(v),53(v),109(g),119(g) 3. BD ( 1) C 1 - H 6 1.98501 -0.31741 110(v),115(v),33(v),63(v) 108(g),107(g) 4. BD ( 1) C 2 - C 3 1.98269 -0.46487 114(g),107(g),109(v),112(g) 24(v),120(v),113(g),98(v) 23(v) 5. BD ( 2) C 2 - C 3 1.76861 -0.02905 21(v),22(v),25(v),111(g) 101(v) 6. BD ( 1) C 2 - H 7 1.98568 -0.31404 108(v),114(v),23(v),43(v) 110(g) 7. BD ( 1) C 3 - H 8 1.98424 -0.28880 107(v),114(g),33(v),118(v) 97(v),110(g) 8. BD ( 1) C 3 - B 12 1.96997 -0.31756 110(g),112(v),117(v),113(g) 33(v),34(v),81(v),54(v) 118(g) 9. BD ( 1) C 4 - C 5 1.98269 -0.46482 118(g),108(g),109(v),119(g) 24(v),120(v),117(g),98(v) 23(v) 10. BD ( 2) C 4 - C 5 1.76859 -0.02904 21(v),22(v),25(v),100(v) 116(g) 11. BD ( 1) C 4 - H 10 1.98424 -0.28880 108(v),118(g),63(v),114(v) 97(v),115(g) 12. BD ( 1) C 4 - B 12 1.96998 -0.31758 115(g),119(v),113(v),117(g) 64(v),63(v),89(v),44(v) 114(g) 13. BD ( 1) C 5 - H 11 1.98568 -0.31404 107(v),118(v),23(v),53(v) 115(g) 14. BD ( 1) H 9 - B 12 1.98606 -0.17228 115(v),110(v),43(v),53(v) 15. CR ( 1) C 1 1.99907 -9.82809 64(v),34(v),110(v),115(v) 112(v),119(v),37(v),67(v) 33(v),63(v) 16. CR ( 1) C 2 1.99910 -9.83472 44(v),24(v),114(v),108(v) 109(v),113(v) 17. CR ( 1) C 3 1.99902 -9.79399 34(v),98(v),114(g),107(v) 112(v),97(v) 18. CR ( 1) C 4 1.99902 -9.79400 64(v),98(v),118(g),108(v) 119(v),97(v) 19. CR ( 1) C 5 1.99910 -9.83474 54(v),24(v),118(v),107(v) 109(v),117(v) 20. CR ( 1) B 12 1.99907 -6.36937 117(v),113(v),110(v),115(v) 43(v),53(v) 21. LP ( 1) C 1 1.14702 0.09692 116(v),111(v),25(g),36(v) 66(v),35(v),65(v) 22. LP*( 1) B 12 0.57247 0.22273 116(v),111(v),100(g),57(v) 48(v) 23. RY*( 1) C 1 0.00435 1.45237 24. RY*( 2) C 1 0.00250 0.91426 25. RY*( 3) C 1 0.00126 0.88086 26. RY*( 4) C 1 0.00052 2.15662 27. RY*( 5) C 1 0.00036 1.23308 28. RY*( 6) C 1 0.00012 2.60830 29. RY*( 7) C 1 0.00005 3.76588 30. RY*( 8) C 1 0.00001 2.64315 31. RY*( 9) C 1 0.00000 2.05236 32. RY*( 10) C 1 0.00001 3.17928 33. RY*( 1) C 2 0.00521 1.41879 34. RY*( 2) C 2 0.00313 0.93042 35. RY*( 3) C 2 0.00098 2.12540 36. RY*( 4) C 2 0.00045 0.96224 37. RY*( 5) C 2 0.00030 1.40553 38. RY*( 6) C 2 0.00013 2.44473 39. RY*( 7) C 2 0.00005 3.88078 40. RY*( 8) C 2 0.00001 2.59465 41. RY*( 9) C 2 0.00000 1.99328 42. RY*( 10) C 2 0.00001 3.06295 43. RY*( 1) C 3 0.00345 1.46738 44. RY*( 2) C 3 0.00205 1.07636 45. RY*( 3) C 3 0.00089 1.23423 46. RY*( 4) C 3 0.00017 1.61993 47. RY*( 5) C 3 0.00006 2.61723 48. RY*( 6) C 3 0.00006 1.93720 49. RY*( 7) C 3 0.00001 2.46884 50. RY*( 8) C 3 0.00001 4.46519 51. RY*( 9) C 3 0.00001 2.49750 52. RY*( 10) C 3 0.00000 1.98589 53. RY*( 1) C 4 0.00345 1.46746 54. RY*( 2) C 4 0.00205 1.07628 55. RY*( 3) C 4 0.00089 1.23437 56. RY*( 4) C 4 0.00017 1.62010 57. RY*( 5) C 4 0.00006 1.93704 58. RY*( 6) C 4 0.00006 2.61713 59. RY*( 7) C 4 0.00001 4.45760 60. RY*( 8) C 4 0.00001 2.47228 61. RY*( 9) C 4 0.00001 2.50146 62. RY*( 10) C 4 0.00000 1.98590 63. RY*( 1) C 5 0.00520 1.41872 64. RY*( 2) C 5 0.00313 0.93046 65. RY*( 3) C 5 0.00098 2.12539 66. RY*( 4) C 5 0.00045 0.96228 67. RY*( 5) C 5 0.00030 1.40582 68. RY*( 6) C 5 0.00013 2.44434 69. RY*( 7) C 5 0.00005 3.88071 70. RY*( 8) C 5 0.00001 2.59459 71. RY*( 9) C 5 0.00000 1.99320 72. RY*( 10) C 5 0.00001 3.06310 73. RY*( 1) H 6 0.00131 0.75722 74. RY*( 2) H 6 0.00021 2.41615 75. RY*( 3) H 6 0.00008 2.71380 76. RY*( 4) H 6 0.00001 3.18649 77. RY*( 1) H 7 0.00198 0.76298 78. RY*( 2) H 7 0.00017 2.41165 79. RY*( 3) H 7 0.00007 2.71229 80. RY*( 4) H 7 0.00001 3.18107 81. RY*( 1) H 8 0.00143 0.83143 82. RY*( 2) H 8 0.00019 2.42963 83. RY*( 3) H 8 0.00016 2.65090 84. RY*( 4) H 8 0.00001 3.18127 85. RY*( 1) H 9 0.00012 0.94510 86. RY*( 2) H 9 0.00004 2.43478 87. RY*( 3) H 9 0.00001 2.98939 88. RY*( 4) H 9 0.00001 2.73520 89. RY*( 1) H 10 0.00143 0.83138 90. RY*( 2) H 10 0.00019 2.42962 91. RY*( 3) H 10 0.00016 2.65092 92. RY*( 4) H 10 0.00001 3.18124 93. RY*( 1) H 11 0.00198 0.76299 94. RY*( 2) H 11 0.00017 2.41164 95. RY*( 3) H 11 0.00007 2.71227 96. RY*( 4) H 11 0.00001 3.18106 97. RY*( 1) B 12 0.00331 0.90962 98. RY*( 2) B 12 0.00208 0.64594 99. RY*( 3) B 12 0.00025 0.87093 100. RY*( 4) B 12 0.00022 1.08216 101. RY*( 5) B 12 0.00022 1.49499 102. RY*( 6) B 12 0.00013 3.59356 103. RY*( 7) B 12 0.00008 2.22544 104. RY*( 8) B 12 0.00002 2.14171 105. RY*( 9) B 12 0.00000 1.59093 106. RY*( 10) B 12 0.00001 2.04880 107. BD*( 1) C 1 - C 2 0.01838 0.78129 108. BD*( 1) C 1 - C 5 0.01838 0.78129 109. BD*( 1) C 1 - H 6 0.01275 0.64572 110. BD*( 1) C 2 - C 3 0.01823 0.80119 111. BD*( 2) C 2 - C 3 0.36767 0.24761 116(r),22(v),21(v),36(g) 45(g) 112. BD*( 1) C 2 - H 7 0.01843 0.64053 113. BD*( 1) C 3 - H 8 0.01518 0.66008 114. BD*( 1) C 3 - B 12 0.01032 0.74548 115. BD*( 1) C 4 - C 5 0.01823 0.80110 116. BD*( 2) C 4 - C 5 0.36771 0.24759 111(r),22(v),21(v),66(g) 55(g) 117. BD*( 1) C 4 - H 10 0.01518 0.66008 118. BD*( 1) C 4 - B 12 0.01032 0.74550 119. BD*( 1) C 5 - H 11 0.01843 0.64053 120. BD*( 1) H 9 - B 12 0.00491 0.69146 ------------------------------- Total Lewis 40.45419 ( 96.3195%) Valence non-Lewis 1.48657 ( 3.5395%) Rydberg non-Lewis 0.05924 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-CX1-15-37-1\SP\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\08-Fe b-2013\0\\# rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\ \BC5H6_POP_AVC\\-1,1\C,0,-1.41089824,-0.06923627,0.00005926\C,0,-0.006 0648,-0.07520286,0.00050345\C,0,0.74361031,1.10585374,0.00000036\C,0,- 1.47012114,2.38422892,-0.00153743\C,0,-2.11830734,1.14449484,-0.000945 65\H,0,-1.95667575,-1.01451198,0.00049819\H,0,0.4963252,-1.05018078,0. 00129749\H,0,1.83345162,0.9852504,0.00043973\H,0,0.65184508,3.50301051 ,-0.00156256\H,0,-2.11953989,3.26772371,-0.0023146\H,0,-3.21386168,1.0 9206395,-0.00126484\B,0,0.042391,2.44750888,-0.00108443\\Version=EM64L -G09RevC.01\HF=-219.0205243\RMSD=6.169e-09\Dipole=-0.5600352,-0.969972 5,0.0004451\Quadrupole=2.5545813,-7.9790953,5.4245141,1.0663698,-0.000 8962,0.0061958\PG=C01 [X(C5H6B1)]\\@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 8 12:40:09 2013.