Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/63559/Gau-25977.inp -scrdir=/home/scan-user-1/run/63559/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 25978. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 16-Oct-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2695608.cx1b/rwf ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -0.13862 0.5962 0.00009 C 1.26668 0.60172 0.00049 C 1.97416 1.81591 0.00001 C 1.32527 3.05527 -0.00104 C -0.88739 1.77782 -0.00092 H -0.64021 -0.37914 0.00057 H 1.81241 -0.34374 0.00124 H 3.06963 1.76244 0.00038 H 1.97654 3.93801 -0.00143 H -0.79628 4.17509 -0.00251 H -1.97753 1.65547 -0.00119 B -0.18705 3.11983 -0.0016 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138615 0.596202 0.000088 2 6 0 1.266677 0.601720 0.000492 3 6 0 1.974164 1.815907 0.000005 4 6 0 1.325265 3.055271 -0.001043 5 6 0 -0.887386 1.777817 -0.000921 6 1 0 -0.640209 -0.379142 0.000567 7 1 0 1.812407 -0.343738 0.001242 8 1 0 3.069626 1.762443 0.000378 9 1 0 1.976540 3.938013 -0.001429 10 1 0 -0.796282 4.175091 -0.002510 11 1 0 -1.977528 1.655470 -0.001185 12 5 0 -0.187048 3.119829 -0.001597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405303 0.000000 3 C 2.439573 1.405272 0.000000 4 C 2.861812 2.454251 1.398962 0.000000 5 C 1.398883 2.454220 2.861804 2.554939 0.000000 6 H 1.096765 2.144366 3.413676 3.957055 2.171076 7 H 2.165635 1.091656 2.165695 3.433741 3.433640 8 H 3.413639 2.144272 1.096766 2.171221 3.957042 9 H 3.954944 3.410976 2.122108 1.096993 3.587272 10 H 3.638816 4.126111 3.638836 2.398950 2.399005 11 H 2.122181 3.411049 3.954948 3.587183 1.096986 12 B 2.524092 2.907610 2.524094 1.513690 1.513760 6 7 8 9 10 6 H 0.000000 7 H 2.452872 0.000000 8 H 4.283604 2.452876 0.000000 9 H 5.048287 4.284897 2.434737 0.000000 10 H 4.556908 5.217767 4.556986 2.782939 0.000000 11 H 2.434763 4.284909 5.048288 4.565595 2.782774 12 B 3.528195 3.999266 3.528233 2.313123 1.218501 11 12 11 H 0.000000 12 B 2.313043 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): 5.5104936 5.3408231 2.7121659 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 188.3735201832 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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=27462607. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020524844 A.U. after 13 cycles Convg = 0.6167D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -9.98370 -9.98368 -9.97445 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47345 -0.60434 -0.51955 -0.46080 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18989 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09170 -0.08388 -0.03493 Alpha occ. eigenvalues -- 0.01093 Alpha virt. eigenvalues -- 0.21469 0.23250 0.26833 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37028 0.41019 0.45215 Alpha virt. eigenvalues -- 0.48967 0.50936 0.51657 0.61207 0.61752 Alpha virt. eigenvalues -- 0.67922 0.69097 0.73827 0.76098 0.78816 Alpha virt. eigenvalues -- 0.80226 0.80421 0.81753 0.82604 0.83743 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93699 0.98936 1.00632 Alpha virt. eigenvalues -- 1.01164 1.03226 1.03475 1.05596 1.11343 Alpha virt. eigenvalues -- 1.13403 1.16345 1.18818 1.26625 1.28277 Alpha virt. eigenvalues -- 1.30654 1.39453 1.39744 1.40915 1.48849 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62214 1.63741 Alpha virt. eigenvalues -- 1.75572 1.84682 1.86779 2.00388 2.07000 Alpha virt. eigenvalues -- 2.07252 2.08978 2.11647 2.11755 2.15283 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28181 2.36374 2.45647 Alpha virt. eigenvalues -- 2.48161 2.50333 2.52036 2.52997 2.53629 Alpha virt. eigenvalues -- 2.58811 2.59225 2.60336 2.66665 2.66837 Alpha virt. eigenvalues -- 2.67678 2.73899 2.74819 2.77916 2.81005 Alpha virt. eigenvalues -- 2.88052 2.91969 2.93076 3.13358 3.19430 Alpha virt. eigenvalues -- 3.24210 3.31680 3.41438 3.42267 3.50917 Alpha virt. eigenvalues -- 3.62028 3.66262 3.86818 4.07537 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61100 4.68171 4.95139 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -9.98370 -9.98368 -9.97445 -9.94513 -9.94512 1 1 C 1S 0.47155 0.87324 -0.02760 -0.00529 0.00480 2 2S 0.02328 0.04333 -0.00191 -0.00074 0.00036 3 2PX -0.00006 0.00005 -0.00030 0.00014 -0.00018 4 2PY -0.00009 -0.00019 -0.00001 -0.00023 0.00022 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00783 -0.01345 0.00830 0.00906 -0.00202 7 3PX -0.00072 -0.00080 0.00287 0.00036 0.00029 8 3PY -0.00107 -0.00187 0.00244 0.00441 -0.00057 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00421 -0.00799 -0.00019 -0.00018 0.00022 11 4YY -0.00422 -0.00792 0.00000 -0.00021 0.00028 12 4ZZ -0.00452 -0.00832 0.00008 -0.00012 0.00000 13 4XY 0.00002 0.00002 0.00003 0.00015 -0.00016 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 0.03683 0.01100 0.99209 0.00012 0.00001 17 2S 0.00128 0.00038 0.04953 0.00022 0.00001 18 2PX 0.00003 0.00035 0.00004 0.00000 0.00002 19 2PY -0.00028 0.00012 -0.00008 0.00000 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00669 0.00200 -0.01833 -0.00513 -0.00025 22 3PX -0.00087 -0.00197 0.00221 0.00178 -0.00004 23 3PY 0.00259 -0.00022 -0.00384 -0.00306 -0.00022 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00089 -0.00037 -0.00904 0.00013 -0.00004 26 4YY -0.00082 -0.00015 -0.00900 0.00011 0.00005 27 4ZZ -0.00056 -0.00017 -0.00944 0.00007 0.00000 28 4XY -0.00014 0.00002 -0.00004 0.00001 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.87288 -0.47222 -0.02758 -0.00480 -0.00528 32 2S 0.04322 -0.02350 -0.00191 -0.00070 -0.00043 33 2PX 0.00016 -0.00006 0.00016 0.00011 0.00011 34 2PY -0.00007 0.00012 0.00025 -0.00021 -0.00029 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01392 0.00696 0.00830 0.00882 0.00288 37 3PX 0.00219 -0.00099 -0.00354 -0.00395 -0.00073 38 3PY -0.00006 0.00026 -0.00126 0.00183 0.00072 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00785 0.00432 -0.00003 -0.00007 -0.00015 41 4YY -0.00791 0.00436 -0.00017 -0.00027 -0.00038 42 4ZZ -0.00834 0.00448 0.00008 -0.00012 -0.00001 43 4XY 0.00000 0.00003 -0.00008 0.00008 0.00012 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 0.00594 -0.00325 -0.00017 0.66764 0.73498 47 2S 0.00005 0.00003 0.00018 0.03389 0.03657 48 2PX -0.00012 0.00010 -0.00004 0.00040 0.00042 49 2PY 0.00020 -0.00015 0.00002 -0.00015 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00333 -0.00222 -0.00396 -0.01849 -0.01101 52 3PX 0.00090 -0.00037 0.00088 0.00230 0.00085 53 3PY -0.00164 0.00150 0.00181 0.00519 0.00044 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00032 0.00016 0.00008 -0.00590 -0.00669 56 4YY -0.00033 0.00017 0.00014 -0.00576 -0.00652 57 4ZZ -0.00013 0.00008 0.00007 -0.00610 -0.00696 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 0.00319 0.00597 -0.00017 0.73513 -0.66747 62 2S 0.00006 0.00000 0.00018 0.03724 -0.03315 63 2PX -0.00005 -0.00013 0.00001 -0.00009 0.00022 64 2PY 0.00008 0.00024 0.00004 -0.00046 0.00031 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00157 0.00368 -0.00396 -0.01946 0.00918 67 3PX 0.00020 0.00146 -0.00201 -0.00569 0.00026 68 3PY -0.00075 -0.00178 0.00014 0.00056 0.00057 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00015 -0.00026 0.00012 -0.00631 0.00598 71 4YY -0.00021 -0.00037 0.00010 -0.00657 0.00605 72 4ZZ -0.00006 -0.00013 0.00007 -0.00674 0.00635 73 4XY 0.00002 0.00004 -0.00003 -0.00002 0.00008 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 -0.00026 -0.00047 0.00004 0.00001 0.00003 77 2S 0.00078 0.00121 0.00063 0.00082 0.00005 78 3PX -0.00005 -0.00016 0.00004 0.00004 -0.00001 79 3PY -0.00015 -0.00026 0.00007 0.00001 -0.00005 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00002 -0.00001 -0.00062 -0.00015 -0.00001 82 2S 0.00053 0.00016 0.00090 -0.00072 -0.00003 83 3PX -0.00005 -0.00001 0.00016 -0.00001 0.00002 84 3PY 0.00008 0.00003 -0.00028 0.00001 0.00001 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00048 0.00025 0.00004 0.00001 -0.00003 87 2S 0.00131 -0.00058 0.00063 0.00082 0.00003 88 3PX 0.00030 -0.00017 -0.00008 -0.00002 -0.00005 89 3PY -0.00002 -0.00002 0.00000 -0.00003 0.00001 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00004 -0.00003 -0.00005 -0.00054 -0.00035 92 2S 0.00003 -0.00018 -0.00026 0.00025 0.00116 93 3PX -0.00005 0.00003 0.00003 0.00021 0.00017 94 3PY -0.00004 0.00002 -0.00003 0.00022 0.00026 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00007 -0.00002 -0.00004 -0.00019 -0.00001 97 2S 0.00089 0.00027 0.00102 0.00306 0.00015 98 3PX 0.00000 0.00001 0.00000 -0.00001 -0.00012 99 3PY -0.00001 0.00000 0.00001 0.00002 -0.00007 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00005 0.00000 -0.00005 -0.00057 0.00029 102 2S -0.00007 0.00017 -0.00026 0.00036 -0.00113 103 3PX 0.00004 0.00006 0.00001 -0.00032 0.00028 104 3PY 0.00001 0.00003 -0.00004 -0.00007 0.00001 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 -0.00002 108 2PX -0.00012 0.00005 0.00005 0.00007 -0.00014 109 2PY 0.00015 0.00010 -0.00008 -0.00011 -0.00009 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00086 0.00026 0.00223 0.01115 0.00054 112 3PX 0.00090 -0.00037 0.00121 0.00432 0.00287 113 3PY -0.00116 -0.00071 -0.00210 -0.00777 0.00116 114 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 4XX 0.00013 0.00001 0.00010 -0.00009 -0.00014 116 4YY 0.00012 0.00007 0.00011 0.00009 0.00014 117 4ZZ -0.00014 -0.00004 -0.00001 -0.00011 -0.00001 118 4XY -0.00002 0.00002 -0.00001 -0.00020 0.00008 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 -- -6.47345 -0.60434 -0.51955 -0.46080 -0.36651 1 1 C 1S -0.00010 -0.11459 0.12306 -0.00133 -0.07107 2 2S -0.00072 0.22053 -0.24207 0.00273 0.14796 3 2PX -0.00014 0.04918 0.04026 0.14177 0.09490 4 2PY -0.00001 0.03417 -0.02921 -0.09149 -0.13909 5 2PZ 0.00000 -0.00001 0.00003 0.00010 0.00012 6 3S 0.00858 0.14277 -0.18091 0.01040 0.11209 7 3PX 0.00453 0.00523 0.01116 0.03408 0.01202 8 3PY 0.00558 -0.00128 0.00414 -0.01800 -0.05166 9 3PZ 0.00000 0.00000 0.00000 0.00002 0.00004 10 4XX 0.00003 0.00420 0.00358 0.00906 -0.00226 11 4YY 0.00026 -0.00276 -0.00017 -0.00841 -0.00558 12 4ZZ -0.00018 -0.01260 0.01221 -0.00028 -0.00574 13 4XY -0.00001 -0.00111 0.00541 0.00484 0.00611 14 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00000 15 4YZ 0.00000 -0.00001 0.00001 0.00001 0.00000 16 2 C 1S 0.00012 -0.12986 -0.00002 -0.12554 -0.00001 17 2S 0.00064 0.24745 0.00004 0.25056 0.00001 18 2PX 0.00002 -0.03084 0.11184 0.02049 -0.18442 19 2PY -0.00003 0.05342 0.06457 -0.03551 -0.10648 20 2PZ 0.00000 -0.00004 0.00000 0.00003 0.00001 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112 3PX 0.00588 0.01036 0.00005 0.00012 0.00000 113 3PY 0.01763 0.03110 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 0.00403 -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 101 102 103 104 105 101 11 H 1S 0.22337 102 2S 0.15935 0.29777 103 3PX 0.00000 0.00000 0.00050 104 3PY 0.00000 0.00000 0.00000 0.00025 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00025 -0.00471 0.00000 0.00002 0.00000 108 2PX -0.00058 -0.00909 0.00002 0.00007 0.00000 109 2PY -0.00050 -0.00831 0.00001 0.00005 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 3S -0.00299 -0.01465 -0.00004 0.00008 0.00000 112 3PX 0.00017 -0.00564 0.00003 0.00018 0.00000 113 3PY -0.00308 -0.01187 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0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.15322 112 3PX 0.00000 0.04535 113 3PY 0.00000 0.00000 0.02954 114 3PZ 0.00000 0.00000 0.00000 0.09264 115 4XX 0.00267 0.00000 0.00000 0.00000 0.00160 116 4YY 0.00162 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 0.00143 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 1.99189 2 2S 0.71145 3 2PX 0.74744 4 2PY 0.72665 5 2PZ 0.57134 6 3S 0.49825 7 3PX 0.20884 8 3PY 0.18632 9 3PZ 0.47031 10 4XX -0.00061 11 4YY -0.00084 12 4ZZ -0.02462 13 4XY 0.01215 14 4XZ 0.00674 15 4YZ 0.00308 16 2 C 1S 1.99185 17 2S 0.69918 18 2PX 0.73764 19 2PY 0.71516 20 2PZ 0.62493 21 3S 0.49674 22 3PX 0.17211 23 3PY 0.16680 24 3PZ 0.51411 25 4XX -0.00088 26 4YY -0.00113 27 4ZZ -0.02441 28 4XY 0.01263 29 4XZ 0.00521 30 4YZ 0.00276 31 3 C 1S 1.99189 32 2S 0.71145 33 2PX 0.70693 34 2PY 0.76715 35 2PZ 0.57132 36 3S 0.49826 37 3PX 0.19832 38 3PY 0.19688 39 3PZ 0.47035 40 4XX -0.00068 41 4YY 0.00086 42 4ZZ -0.02462 43 4XY 0.01053 44 4XZ 0.00137 45 4YZ 0.00844 46 4 C 1S 1.99220 47 2S 0.70198 48 2PX 0.78067 49 2PY 0.69631 50 2PZ 0.56414 51 3S 0.57516 52 3PX 0.17540 53 3PY 0.14456 54 3PZ 0.49080 55 4XX -0.00606 56 4YY -0.00329 57 4ZZ -0.02167 58 4XY 0.01255 59 4XZ 0.00188 60 4YZ 0.00292 61 5 C 1S 1.99220 62 2S 0.70199 63 2PX 0.69698 64 2PY 0.78003 65 2PZ 0.56411 66 3S 0.57512 67 3PX 0.13880 68 3PY 0.18115 69 3PZ 0.49080 70 4XX -0.00134 71 4YY -0.00316 72 4ZZ -0.02167 73 4XY 0.00769 74 4XZ 0.00117 75 4YZ 0.00363 76 6 H 1S 0.54556 77 2S 0.46789 78 3PX 0.00322 79 3PY 0.00631 80 3PZ 0.00302 81 7 H 1S 0.54446 82 2S 0.46904 83 3PX 0.00338 84 3PY 0.00609 85 3PZ 0.00364 86 8 H 1S 0.54556 87 2S 0.46788 88 3PX 0.00750 89 3PY 0.00203 90 3PZ 0.00302 91 9 H 1S 0.54360 92 2S 0.48390 93 3PX 0.00454 94 3PY 0.00579 95 3PZ 0.00327 96 10 H 1S 0.52185 97 2S 0.69709 98 3PX 0.00160 99 3PY 0.00330 100 3PZ 0.00090 101 11 H 1S 0.54360 102 2S 0.48389 103 3PX 0.00731 104 3PY 0.00302 105 3PZ 0.00327 106 12 B 1S 1.99142 107 2S 0.52330 108 2PX 0.62306 109 2PY 0.60678 110 2PZ 0.30130 111 3S 0.36538 112 3PX 0.16472 113 3PY 0.14713 114 3PZ 0.30464 115 4XX 0.01645 116 4YY 0.01786 117 4ZZ -0.01500 118 4XY 0.01539 119 4XZ 0.00416 120 4YZ 0.00340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860663 0.528557 -0.039815 -0.031115 0.574304 0.322541 2 C 0.528557 4.989904 0.528602 -0.037415 -0.037422 -0.070244 3 C -0.039815 0.528602 4.860709 0.574259 -0.031106 0.007299 4 C -0.031115 -0.037415 0.574259 4.812406 -0.011711 0.000211 5 C 0.574304 -0.037422 -0.031106 -0.011711 4.812341 -0.052637 6 H 0.322541 -0.070244 0.007299 0.000211 -0.052637 0.836207 7 H -0.054934 0.339890 -0.054936 0.006208 0.006209 -0.009970 8 H 0.007298 -0.070241 0.322535 -0.052624 0.000211 -0.000270 9 H 0.000831 0.008782 -0.043590 0.310590 0.003113 0.000018 10 H 0.001130 0.001586 0.001130 -0.026242 -0.026242 -0.000189 11 H -0.043591 0.008784 0.000830 0.003113 0.310590 -0.016093 12 B -0.017478 -0.078100 -0.017481 0.559843 0.559847 0.009117 7 8 9 10 11 12 1 C -0.054934 0.007298 0.000831 0.001130 -0.043591 -0.017478 2 C 0.339890 -0.070241 0.008782 0.001586 0.008784 -0.078100 3 C -0.054936 0.322535 -0.043590 0.001130 0.000830 -0.017481 4 C 0.006208 -0.052624 0.310590 -0.026242 0.003113 0.559843 5 C 0.006209 0.000211 0.003113 -0.026242 0.310590 0.559847 6 H -0.009970 -0.000270 0.000018 -0.000189 -0.016093 0.009117 7 H 0.803985 -0.009969 -0.000283 0.000012 -0.000283 0.000678 8 H -0.009969 0.836182 -0.016090 -0.000189 0.000018 0.009114 9 H -0.000283 -0.016090 0.840841 -0.002398 -0.000154 -0.060569 10 H 0.000012 -0.000189 -0.002398 0.957672 -0.002397 0.320860 11 H -0.000283 0.000018 -0.000154 -0.002397 0.840847 -0.060583 12 B 0.000678 0.009114 -0.060569 0.320860 -0.060583 3.844741 Mulliken atomic charges: 1 1 C -0.108391 2 C -0.112682 3 C -0.108438 4 C -0.107524 5 C -0.107498 6 H -0.025990 7 H -0.026605 8 H -0.025977 9 H -0.041091 10 H -0.224734 11 H -0.041080 12 B -0.069990 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134381 2 C -0.139287 3 C -0.134414 4 C -0.148615 5 C -0.148578 12 B -0.294724 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 1036.4116 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3591 Y= -11.0749 Z= 0.0043 Tot= 11.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3428 YY= -72.7057 ZZ= -41.9731 XY= -1.2188 XZ= -0.0011 YZ= 0.0140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9977 YY= -19.3651 ZZ= 11.3675 XY= -1.2188 XZ= -0.0011 YZ= 0.0140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.5799 YYY= -333.3324 ZZZ= 0.0647 XYY= -20.3254 XXY= -86.1875 XXZ= 0.0252 XZZ= -23.0040 YZZ= -77.5019 YYZ= 0.0726 XYZ= -0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.0325 YYYY= -1599.6731 ZZZZ= -47.1652 XXXY= -125.6408 XXXZ= -0.0160 YYYX= -98.3851 YYYZ= 0.4193 ZZZX= -0.0206 ZZZY= 0.2310 XXYY= -304.1978 XXZZ= -84.0830 YYZZ= -215.6493 XXYZ= 0.0853 YYXZ= -0.0302 ZZXY= -41.5503 N-N= 1.883735201832D+02 E-N=-8.921788049050D+02 KE= 2.169336276707D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -9.983699 15.881639 2 O -9.983685 15.881887 3 O -9.974454 15.881900 4 O -9.945129 15.885268 5 O -9.945117 15.882197 6 O -6.473455 10.794141 7 O -0.604343 1.482619 8 O -0.519554 1.545406 9 O -0.460795 1.455991 10 O -0.366511 1.372205 11 O -0.321740 1.195491 12 O -0.289403 1.007824 13 O -0.209441 1.126293 14 O -0.203749 1.191383 15 O -0.189889 1.357019 16 O -0.168707 1.194171 17 O -0.132079 0.905961 18 O -0.091700 1.084250 19 O -0.083883 1.296021 20 O -0.034929 1.075176 21 O 0.010932 0.969971 22 V 0.214686 1.289223 23 V 0.232498 1.099939 24 V 0.268325 0.888392 25 V 0.315156 0.947960 26 V 0.335051 0.981618 27 V 0.352895 1.100962 28 V 0.357865 1.100626 29 V 0.370277 1.381839 30 V 0.410186 1.125613 31 V 0.452152 0.955005 32 V 0.489667 1.085338 33 V 0.509363 1.511805 34 V 0.516566 1.425182 35 V 0.612069 1.544260 36 V 0.617522 1.446604 37 V 0.679215 1.651815 38 V 0.690970 1.429095 39 V 0.738271 1.921848 40 V 0.760981 1.994235 41 V 0.788155 1.971696 42 V 0.802261 2.084196 43 V 0.804210 2.147307 44 V 0.817531 2.119560 45 V 0.826041 2.290532 46 V 0.837433 2.667832 47 V 0.856153 2.206520 48 V 0.868618 2.260622 49 V 0.936986 2.300724 50 V 0.989356 2.233209 51 V 1.006321 2.606665 52 V 1.011642 2.494772 53 V 1.032257 2.519618 54 V 1.034747 2.495539 55 V 1.055964 2.571278 56 V 1.113428 2.435531 57 V 1.134031 2.827602 58 V 1.163452 2.259276 59 V 1.188178 2.367812 60 V 1.266254 2.037563 61 V 1.282775 2.041370 62 V 1.306542 2.270153 63 V 1.394533 2.305810 64 V 1.397437 2.146234 65 V 1.409154 2.068025 66 V 1.488491 2.376585 67 V 1.559727 2.400135 68 V 1.583298 2.453354 69 V 1.617706 2.466597 70 V 1.622142 2.488244 71 V 1.637411 2.536629 72 V 1.755721 2.535082 73 V 1.846815 2.882052 74 V 1.867793 2.739651 75 V 2.003881 3.011913 76 V 2.069996 3.104758 77 V 2.072520 3.203745 78 V 2.089779 2.872103 79 V 2.116469 3.219903 80 V 2.117545 2.876489 81 V 2.152827 3.228643 82 V 2.186106 3.296716 83 V 2.203953 2.970459 84 V 2.281813 3.355513 85 V 2.363737 3.298363 86 V 2.456470 3.442758 87 V 2.481610 3.436821 88 V 2.503335 3.433019 89 V 2.520357 3.564184 90 V 2.529973 3.128686 91 V 2.536293 3.483280 92 V 2.588107 3.342573 93 V 2.592248 3.316416 94 V 2.603363 3.310779 95 V 2.666647 3.946226 96 V 2.668368 3.774278 97 V 2.676775 3.775308 98 V 2.738991 3.473722 99 V 2.748186 3.775933 100 V 2.779161 3.589391 101 V 2.810048 3.812789 102 V 2.880519 3.957341 103 V 2.919687 3.747006 104 V 2.930761 4.241217 105 V 3.133583 4.237301 106 V 3.194296 4.505727 107 V 3.242096 4.699719 108 V 3.316801 4.544721 109 V 3.414379 4.721907 110 V 3.422669 4.843774 111 V 3.509169 4.936087 112 V 3.620278 5.378533 113 V 3.662624 5.261462 114 V 3.868184 7.270503 115 V 4.075370 6.016754 116 V 4.383815 10.061688 117 V 4.417169 10.158305 118 V 4.610999 10.126537 119 V 4.681706 9.930738 120 V 4.951388 10.038081 Total kinetic energy from orbitals= 2.169336276707D+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: 43764 in NPA, 58119 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -9.83435 2 C 1 S Val( 2S) 0.94984 0.04276 3 C 1 S Ryd( 3S) 0.00058 1.38026 4 C 1 S Ryd( 4S) 0.00004 4.23483 5 C 1 px Val( 2p) 1.09318 0.16734 6 C 1 px Ryd( 3p) 0.00501 0.95035 7 C 1 py Val( 2p) 1.15268 0.15801 8 C 1 py Ryd( 3p) 0.00477 1.21325 9 C 1 pz Val( 2p) 1.04151 0.10335 10 C 1 pz Ryd( 3p) 0.00091 0.81630 11 C 1 dxy Ryd( 3d) 0.00070 2.73703 12 C 1 dxz Ryd( 3d) 0.00061 2.14322 13 C 1 dyz Ryd( 3d) 0.00034 2.11942 14 C 1 dx2y2 Ryd( 3d) 0.00082 2.69745 15 C 1 dz2 Ryd( 3d) 0.00036 2.54256 16 C 2 S Cor( 1S) 1.99907 -9.82782 17 C 2 S Val( 2S) 0.94728 0.04222 18 C 2 S Ryd( 3S) 0.00059 1.30836 19 C 2 S Ryd( 4S) 0.00004 4.34154 20 C 2 px Val( 2p) 1.09402 0.16584 21 C 2 px Ryd( 3p) 0.00438 0.99320 22 C 2 py Val( 2p) 1.13975 0.15935 23 C 2 py Ryd( 3p) 0.00433 1.20452 24 C 2 pz Val( 2p) 1.14587 0.09999 25 C 2 pz Ryd( 3p) 0.00209 0.81849 26 C 2 dxy Ryd( 3d) 0.00072 2.74878 27 C 2 dxz Ryd( 3d) 0.00043 2.14507 28 C 2 dyz Ryd( 3d) 0.00025 2.12272 29 C 2 dx2y2 Ryd( 3d) 0.00062 2.68229 30 C 2 dz2 Ryd( 3d) 0.00037 2.53529 31 C 3 S Cor( 1S) 1.99910 -9.83437 32 C 3 S Val( 2S) 0.94986 0.04275 33 C 3 S Ryd( 3S) 0.00058 1.38015 34 C 3 S Ryd( 4S) 0.00004 4.23495 35 C 3 px Val( 2p) 1.15929 0.15585 36 C 3 px Ryd( 3p) 0.00512 1.27926 37 C 3 py Val( 2p) 1.08655 0.16950 38 C 3 py Ryd( 3p) 0.00466 0.88431 39 C 3 pz Val( 2p) 1.04151 0.10335 40 C 3 pz Ryd( 3p) 0.00091 0.81629 41 C 3 dxy Ryd( 3d) 0.00060 2.64470 42 C 3 dxz Ryd( 3d) 0.00016 2.10325 43 C 3 dyz Ryd( 3d) 0.00079 2.15937 44 C 3 dx2y2 Ryd( 3d) 0.00091 2.78971 45 C 3 dz2 Ryd( 3d) 0.00036 2.54255 46 C 4 S Cor( 1S) 1.99901 -9.79381 47 C 4 S Val( 2S) 1.04976 0.00468 48 C 4 S Ryd( 3S) 0.00099 1.34731 49 C 4 S Ryd( 4S) 0.00002 4.55845 50 C 4 px Val( 2p) 1.31340 0.12470 51 C 4 px Ryd( 3p) 0.00491 1.18884 52 C 4 py Val( 2p) 1.11990 0.17864 53 C 4 py Ryd( 3p) 0.00320 1.15748 54 C 4 pz Val( 2p) 1.09411 0.11695 55 C 4 pz Ryd( 3p) 0.00077 0.85682 56 C 4 dxy Ryd( 3d) 0.00081 2.80338 57 C 4 dxz Ryd( 3d) 0.00016 2.15290 58 C 4 dyz Ryd( 3d) 0.00029 2.14737 59 C 4 dx2y2 Ryd( 3d) 0.00028 2.63859 60 C 4 dz2 Ryd( 3d) 0.00035 2.53021 61 C 5 S Cor( 1S) 1.99901 -9.79381 62 C 5 S Val( 2S) 1.04973 0.00469 63 C 5 S Ryd( 3S) 0.00099 1.34731 64 C 5 S Ryd( 4S) 0.00002 4.55843 65 C 5 px Val( 2p) 1.19157 0.16532 66 C 5 px Ryd( 3p) 0.00391 1.32321 67 C 5 py Val( 2p) 1.24175 0.13804 68 C 5 py Ryd( 3p) 0.00421 1.02310 69 C 5 pz Val( 2p) 1.09407 0.11695 70 C 5 pz Ryd( 3p) 0.00078 0.85681 71 C 5 dxy Ryd( 3d) 0.00044 2.66996 72 C 5 dxz Ryd( 3d) 0.00012 2.13120 73 C 5 dyz Ryd( 3d) 0.00033 2.16907 74 C 5 dx2y2 Ryd( 3d) 0.00064 2.77204 75 C 5 dz2 Ryd( 3d) 0.00035 2.53019 76 H 6 S Val( 1S) 0.81831 0.24465 77 H 6 S Ryd( 2S) 0.00197 0.76076 78 H 6 px Ryd( 2p) 0.00015 2.81035 79 H 6 py Ryd( 2p) 0.00034 3.09119 80 H 6 pz Ryd( 2p) 0.00017 2.41162 81 H 7 S Val( 1S) 0.81237 0.24688 82 H 7 S Ryd( 2S) 0.00131 0.75062 83 H 7 px Ryd( 2p) 0.00016 2.83460 84 H 7 py Ryd( 2p) 0.00032 3.07706 85 H 7 pz Ryd( 2p) 0.00021 2.41602 86 H 8 S Val( 1S) 0.81831 0.24466 87 H 8 S Ryd( 2S) 0.00197 0.76077 88 H 8 px Ryd( 2p) 0.00042 3.18840 89 H 8 py Ryd( 2p) 0.00007 2.71311 90 H 8 pz Ryd( 2p) 0.00017 2.41162 91 H 9 S Val( 1S) 0.81402 0.26572 92 H 9 S Ryd( 2S) 0.00143 0.79855 93 H 9 px Ryd( 2p) 0.00025 2.84390 94 H 9 py Ryd( 2p) 0.00032 3.02499 95 H 9 pz Ryd( 2p) 0.00019 2.42934 96 H 10 S Val( 1S) 1.09590 0.20762 97 H 10 S Ryd( 2S) 0.00012 0.93809 98 H 10 px Ryd( 2p) 0.00010 2.73743 99 H 10 py Ryd( 2p) 0.00028 2.99654 100 H 10 pz Ryd( 2p) 0.00004 2.43482 101 H 11 S Val( 1S) 0.81402 0.26572 102 H 11 S Ryd( 2S) 0.00143 0.79855 103 H 11 px Ryd( 2p) 0.00040 3.20582 104 H 11 py Ryd( 2p) 0.00017 2.66312 105 H 11 pz Ryd( 2p) 0.00019 2.42935 106 B 12 S Cor( 1S) 1.99906 -6.36913 107 B 12 S Val( 2S) 0.67827 0.28726 108 B 12 S Ryd( 3S) 0.00040 1.21332 109 B 12 S Ryd( 4S) 0.00020 3.13885 110 B 12 px Val( 2p) 0.73425 0.37382 111 B 12 px Ryd( 3p) 0.00359 0.70398 112 B 12 py Val( 2p) 0.80443 0.38915 113 B 12 py Ryd( 3p) 0.00325 0.77848 114 B 12 pz Val( 2p) 0.57074 0.23031 115 B 12 pz Ryd( 3p) 0.00183 0.68198 116 B 12 dxy Ryd( 3d) 0.00073 2.30349 117 B 12 dxz Ryd( 3d) 0.00023 1.74877 118 B 12 dyz Ryd( 3d) 0.00025 1.72974 119 B 12 dx2y2 Ryd( 3d) 0.00079 2.25416 120 B 12 dz2 Ryd( 3d) 0.00033 2.07468 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25043 1.99910 4.23720 0.01412 6.25043 C 2 -0.33983 1.99907 4.32692 0.01384 6.33983 C 3 -0.25043 1.99910 4.23721 0.01412 6.25043 C 4 -0.58796 1.99901 4.57717 0.01178 6.58796 C 5 -0.58792 1.99901 4.57712 0.01178 6.58792 H 6 0.17906 0.00000 0.81831 0.00262 0.82094 H 7 0.18563 0.00000 0.81237 0.00200 0.81437 H 8 0.17907 0.00000 0.81831 0.00262 0.82093 H 9 0.18380 0.00000 0.81402 0.00218 0.81620 H 10 -0.09643 0.00000 1.09590 0.00054 1.09643 H 11 0.18380 0.00000 0.81402 0.00218 0.81620 B 12 0.20164 1.99906 2.78770 0.01160 4.79836 ======================================================================= * Total * -1.00000 11.99436 29.91626 0.08939 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91626 ( 99.7209% of 30) Natural Minimal Basis 41.91061 ( 99.7872% of 42) Natural Rydberg Basis 0.08939 ( 0.2128% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 4 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.53)3p( 0.01) H 6 1S( 0.82) H 7 1S( 0.81) H 8 1S( 0.82) H 9 1S( 0.81) H 10 1S( 1.10) H 11 1S( 0.81) 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 39.10591 2.89409 6 12 0 3 3 3 0.49 2(2) 1.90 39.10591 2.89409 6 12 0 3 3 3 0.49 3(1) 1.80 39.10591 2.89409 6 12 0 3 3 3 0.49 4(2) 1.80 39.10591 2.89409 6 12 0 3 3 3 0.49 5(1) 1.70 40.45417 1.54583 6 14 0 1 1 3 0.40 6(2) 1.70 40.37197 1.62803 6 14 0 1 1 3 0.49 7(3) 1.70 40.37179 1.62821 6 14 0 1 1 3 0.49 8(4) 1.70 40.45417 1.54583 6 14 0 1 1 3 0.40 9(1) 1.60 40.45417 1.54583 6 14 0 1 1 3 0.40 10(2) 1.60 40.37197 1.62803 6 14 0 1 1 3 0.49 11(3) 1.60 40.37179 1.62821 6 14 0 1 1 3 0.49 12(4) 1.60 40.45417 1.54583 6 14 0 1 1 3 0.40 13(1) 1.50 40.45417 1.54583 6 14 0 1 1 3 0.40 14(2) 1.50 40.37197 1.62803 6 14 0 1 1 3 0.49 15(3) 1.50 40.37179 1.62821 6 14 0 1 1 3 0.49 16(4) 1.50 40.45417 1.54583 6 14 0 1 1 3 0.40 17(1) 1.70 40.45417 1.54583 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 28.45979 ( 94.866% of 30) ================== ============================ Total Lewis 40.45417 ( 96.319% of 42) ----------------------------------------------------- Valence non-Lewis 1.48662 ( 3.540% of 42) Rydberg non-Lewis 0.05921 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54583 ( 3.681% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97970) BD ( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 35.51%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.8021 0.0192 -0.0143 -0.0264 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0167 -0.0107 ( 50.04%) 0.7074* C 2 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7993 -0.0213 -0.0280 -0.0286 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0158 -0.0107 2. (1.98270) BD ( 1) C 1 - C 5 ( 50.77%) 0.7125* C 1 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.4431 -0.0352 0.6528 -0.0013 -0.0006 0.0000 -0.0140 0.0000 0.0000 -0.0058 -0.0098 ( 49.23%) 0.7017* C 5 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.4123 -0.0057 -0.7090 -0.0440 0.0006 0.0000 -0.0147 0.0000 0.0000 -0.0092 -0.0123 3. (1.76866) BD ( 2) C 1 - C 5 ( 48.13%) 0.6938* C 1 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 ( 51.87%) 0.7202* 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 0.0007 0.0000 0.9998 -0.0054 0.0000 0.0107 -0.0152 0.0000 0.0000 4. (1.98570) BD ( 1) C 1 - H 6 ( 59.32%) 0.7702* C 1 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0003 -0.5183 -0.0133 0.0012 0.3979 -0.0027 0.7565 -0.0131 -0.0004 0.0000 -0.0149 0.0000 0.0000 0.0119 0.0111 ( 40.68%) 0.6378* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 -0.0104 -0.0194 0.0000 5. (1.97971) BD ( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.4240 0.0354 0.6781 0.0041 -0.0003 0.0000 0.0136 0.0000 0.0000 -0.0080 -0.0107 ( 49.96%) 0.7068* C 3 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 -0.3887 0.0133 -0.7017 -0.0298 0.0003 0.0000 0.0143 0.0000 0.0000 -0.0086 -0.0107 6. (1.98507) BD ( 1) C 2 - H 7 ( 59.44%) 0.7710* C 2 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) 0.0004 -0.5311 -0.0116 0.0020 -0.4234 0.0038 0.7335 -0.0066 -0.0006 0.0000 0.0154 0.0000 0.0000 0.0089 0.0110 ( 40.56%) 0.6369* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0108 -0.0188 0.0000 7. (1.98270) BD ( 1) C 3 - C 4 ( 50.77%) 0.7125* C 3 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.3437 0.0188 0.7102 0.0298 -0.0006 0.0000 -0.0120 0.0000 0.0000 -0.0092 -0.0098 ( 49.23%) 0.7017* C 4 s( 32.49%)p 2.08( 67.47%)d 0.00( 0.05%) 0.0000 0.5696 -0.0200 0.0010 0.4078 0.0409 -0.7116 -0.0171 0.0006 0.0000 -0.0153 0.0000 0.0000 -0.0082 -0.0123 8. (1.76861) BD ( 2) C 3 - C 4 ( 48.13%) 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 0.9996 -0.0214 0.0000 -0.0112 0.0132 0.0000 0.0000 ( 51.87%) 0.7202* 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 0.0007 0.0000 0.9998 -0.0054 0.0000 0.0078 -0.0168 0.0000 0.0000 9. (1.98570) BD ( 1) C 3 - H 8 ( 59.32%) 0.7702* C 3 s( 26.88%)p 2.72( 73.07%)d 0.00( 0.05%) -0.0003 0.5183 0.0133 -0.0012 0.8541 -0.0127 -0.0338 0.0043 0.0003 0.0000 -0.0029 0.0000 0.0000 0.0188 -0.0111 ( 40.68%) 0.6378* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 -0.0220 0.0007 0.0000 10. (1.98420) BD ( 1) C 4 - H 9 ( 59.41%) 0.7708* C 4 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0051 -0.0025 0.5113 -0.0047 0.6958 0.0075 -0.0003 0.0000 0.0185 0.0000 0.0000 -0.0021 -0.0119 ( 40.59%) 0.6371* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 -0.0116 -0.0182 0.0000 11. (1.96997) BD ( 1) C 4 - B 12 ( 66.70%) 0.8167* C 4 s( 42.04%)p 1.38( 57.95%)d 0.00( 0.01%) 0.0000 -0.6482 -0.0158 -0.0012 0.7558 -0.0209 -0.0859 -0.0224 0.0003 0.0000 -0.0006 0.0000 0.0000 -0.0071 0.0057 ( 33.30%) 0.5770* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 -0.8146 -0.0293 -0.0003 -0.0280 -0.0003 0.0000 0.0044 0.0000 0.0000 -0.0240 0.0133 12. (1.98420) BD ( 1) C 5 - H 11 ( 59.41%) 0.7708* C 5 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0050 0.0025 0.8583 0.0042 0.0947 -0.0078 0.0002 0.0000 -0.0074 0.0000 0.0000 -0.0171 0.0119 ( 40.59%) 0.6371* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 -0.0216 -0.0009 0.0000 13. (1.96996) BD ( 1) C 5 - B 12 ( 66.70%) 0.8167* C 5 s( 42.03%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 0.6481 0.0158 0.0012 0.3035 -0.0299 0.6975 -0.0069 -0.0004 0.0000 0.0065 0.0000 0.0000 -0.0030 -0.0057 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 -0.4076 -0.0389 -0.7053 -0.0113 0.0003 0.0000 0.0186 0.0000 0.0000 -0.0159 -0.0133 14. (1.98604) BD ( 1) H 10 - B 12 ( 55.09%) 0.7422* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0090 -0.0156 0.0000 ( 44.91%) 0.6702* B 12 s( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) -0.0005 0.5758 0.0069 -0.0060 -0.4086 0.0008 0.7077 -0.0014 -0.0006 0.0000 -0.0185 0.0000 0.0000 -0.0107 -0.0105 15. (1.99910) 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. (1.99907) 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. (1.99910) CR ( 1) C 3 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 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. (1.99902) CR ( 1) C 5 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 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. (1.14687) LP ( 1) C 2 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. (0.57261) 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 0.0007 0.0000 0.9984 -0.0535 0.0000 0.0100 -0.0173 0.0000 0.0000 23. (0.00520) RY*( 1) C 1 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 0.0058 0.5889 0.0279 0.7560 0.0000 -0.0003 0.2046 -0.0002 -0.0001 -0.1927 -0.0400 24. (0.00313) RY*( 2) C 1 s( 0.17%)p99.99( 97.82%)d11.52( 2.00%) 0.0000 0.0010 0.0405 -0.0099 -0.0365 0.7778 0.0127 -0.6097 0.0000 0.0006 -0.0888 0.0000 -0.0001 -0.1102 0.0024 25. (0.00097) RY*( 3) C 1 s( 0.00%)p 1.00( 2.48%)d39.37( 97.52%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0166 -0.1565 -0.0007 -0.8486 0.5052 -0.0001 -0.0010 26. (0.00045) RY*( 4) C 1 s( 0.00%)p 1.00( 87.15%)d 0.15( 12.85%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0005 0.0144 0.9334 -0.0001 0.0396 0.3563 -0.0002 -0.0004 27. (0.00030) RY*( 5) C 1 s( 86.27%)p 0.01( 1.02%)d 0.15( 12.71%) 0.0000 0.0021 0.9226 0.1071 0.0174 -0.0985 0.0129 -0.0016 0.0000 -0.0001 -0.0071 0.0000 -0.0003 -0.3546 0.0363 28. (0.00013) RY*( 6) C 1 s( 11.08%)p 0.19( 2.09%)d 7.84( 86.83%) 0.0000 0.0035 0.3301 0.0428 -0.0191 0.1425 0.0128 -0.0062 0.0000 0.0000 0.4179 0.0000 0.0007 0.8302 0.0667 29. (0.00005) RY*( 7) C 1 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.19%) 30. (0.00001) RY*( 8) C 1 s( 2.32%)p 3.09( 7.17%)d39.02( 90.51%) 31. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 10.40%)d 8.61( 89.60%) 32. (0.00001) RY*(10) C 1 s( 35.35%)p 0.00( 0.07%)d 1.83( 64.58%) 33. (0.00435) RY*( 1) C 2 s( 0.02%)p99.99( 93.02%)d99.99( 6.96%) 0.0000 0.0117 -0.0033 0.0032 -0.0110 -0.4821 0.0190 0.8351 0.0000 -0.0007 -0.2266 0.0001 -0.0002 -0.1309 -0.0337 34. (0.00250) RY*( 2) C 2 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0000 0.0000 -0.0371 0.8556 -0.0214 0.4939 0.0000 0.0000 -0.0744 0.0001 0.0001 0.1289 0.0000 35. (0.00126) RY*( 3) C 2 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0006 0.0251 0.9689 -0.0002 -0.1232 0.2130 -0.0001 -0.0003 36. (0.00052) RY*( 4) C 2 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 0.0004 0.8660 0.5000 -0.0006 -0.0001 37. (0.00036) RY*( 5) C 2 s( 98.76%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1205 -0.0082 0.0131 0.0143 -0.0226 0.0000 0.0000 -0.0880 -0.0001 -0.0001 -0.0508 -0.0338 38. (0.00012) RY*( 6) C 2 s( 0.00%)p 1.00( 2.25%)d43.40( 97.75%) 0.0000 0.0000 0.0001 -0.0001 0.0226 -0.1280 0.0130 -0.0739 0.0000 0.0000 -0.4943 0.0006 0.0004 0.8562 -0.0001 39. (0.00005) RY*( 7) C 2 s( 58.43%)p 0.00( 0.07%)d 0.71( 41.50%) 40. (0.00001) RY*( 8) C 2 s( 2.87%)p 2.36( 6.79%)d31.45( 90.34%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 6.06%)d15.50( 93.94%) 42. (0.00001) RY*(10) C 2 s( 39.95%)p 0.00( 0.08%)d 1.50( 59.97%) 43. (0.00520) RY*( 1) C 3 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 -0.0271 -0.9492 0.0089 -0.1319 0.0000 -0.0002 -0.0646 0.0002 0.0001 0.2735 -0.0400 44. (0.00313) RY*( 2) C 3 s( 0.17%)p99.99( 97.82%)d11.58( 2.00%) 0.0000 0.0010 0.0404 -0.0099 0.0073 0.1391 0.0379 -0.9785 0.0000 0.0006 -0.1398 0.0001 0.0000 -0.0219 0.0024 45. (0.00097) RY*( 3) C 3 s( 0.00%)p 1.00( 2.48%)d39.40( 97.52%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0166 -0.1565 -0.0004 -0.0132 0.9875 -0.0006 -0.0011 46. (0.00045) RY*( 4) C 3 s( 0.00%)p 1.00( 87.15%)d 0.15( 12.85%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0144 0.9334 -0.0003 -0.3284 0.1437 0.0000 -0.0004 47. (0.00030) RY*( 5) C 3 s( 86.25%)p 0.01( 1.02%)d 0.15( 12.74%) 0.0000 0.0021 0.9225 0.1071 -0.0198 0.0506 -0.0086 0.0844 0.0000 -0.0001 -0.3110 0.0003 -0.0001 0.1712 0.0363 48. (0.00013) RY*( 6) C 3 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0035 0.3304 0.0429 -0.0015 -0.0659 0.0229 -0.1265 0.0000 0.0000 0.9278 -0.0006 0.0003 -0.0531 0.0669 49. (0.00005) RY*( 7) C 3 s( 64.79%)p 0.00( 0.02%)d 0.54( 35.20%) 50. (0.00001) RY*( 8) C 3 s( 2.32%)p 3.09( 7.17%)d38.98( 90.51%) 51. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 10.41%)d 8.61( 89.59%) 52. (0.00001) RY*(10) C 3 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.57%) 53. (0.00345) RY*( 1) C 4 s( 0.48%)p99.99( 94.04%)d11.33( 5.48%) 0.0000 -0.0331 0.0611 0.0030 0.0130 0.8779 0.0217 0.4111 0.0000 0.0001 -0.1770 0.0002 0.0001 0.1524 0.0160 54. (0.00206) RY*( 2) C 4 s( 1.82%)p52.21( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1314 -0.0302 0.0200 -0.4441 -0.0280 0.8685 0.0000 -0.0007 -0.1679 0.0001 -0.0001 -0.0280 0.0053 55. (0.00089) RY*( 3) C 4 s( 0.00%)p 1.00( 70.04%)d 0.43( 29.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0005 -0.0052 0.8369 0.0004 0.3649 -0.4080 0.0001 0.0007 56. (0.00017) RY*( 4) C 4 s( 88.53%)p 0.01( 0.64%)d 0.12( 10.83%) 0.0000 0.0008 0.9310 -0.1361 0.0179 0.0349 -0.0166 -0.0679 0.0000 0.0000 0.3133 -0.0001 0.0000 -0.0129 -0.0999 57. (0.00006) RY*( 5) C 4 s( 0.00%)p 1.00( 15.97%)d 5.26( 84.03%) 58. (0.00006) RY*( 6) C 4 s( 1.03%)p 1.46( 1.50%)d94.52( 97.47%) 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( 1.44%)p 0.11( 0.16%)d68.43( 98.40%) 61. (0.00001) RY*( 9) C 4 s( 6.84%)p 1.22( 8.36%)d12.39( 84.80%) 62. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 63. (0.00345) RY*( 1) C 5 s( 0.48%)p99.99( 94.04%)d11.35( 5.48%) 0.0000 -0.0331 0.0610 0.0030 -0.0253 -0.7950 -0.0004 -0.5547 0.0000 0.0001 0.0435 -0.0001 -0.0001 -0.2295 0.0160 64. (0.00206) RY*( 2) C 5 s( 1.83%)p52.15( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1315 -0.0302 0.0142 -0.5300 -0.0313 0.8189 0.0000 -0.0007 -0.1082 0.0000 -0.0001 -0.1314 0.0053 65. (0.00089) RY*( 3) C 5 s( 0.00%)p 1.00( 70.05%)d 0.43( 29.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 -0.0052 0.8370 0.0003 0.1708 -0.5199 0.0003 0.0007 66. (0.00017) RY*( 4) C 5 s( 88.53%)p 0.01( 0.64%)d 0.12( 10.83%) 0.0000 0.0008 0.9310 -0.1360 0.0054 0.0414 -0.0238 -0.0643 0.0000 0.0000 0.1455 0.0000 0.0001 0.2777 -0.0999 67. (0.00006) RY*( 5) C 5 s( 1.03%)p 1.46( 1.50%)d94.55( 97.47%) 68. (0.00006) RY*( 6) C 5 s( 0.00%)p 1.00( 15.96%)d 5.27( 84.04%) 69. (0.00001) RY*( 7) C 5 s( 1.57%)p 0.12( 0.18%)d62.64( 98.25%) 70. (0.00001) RY*( 8) C 5 s( 99.78%)p 0.00( 0.04%)d 0.00( 0.17%) 71. (0.00001) RY*( 9) C 5 s( 6.87%)p 1.21( 8.33%)d12.35( 84.80%) 72. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 73. (0.00197) RY*( 1) H 6 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 -0.0040 0.0144 0.0000 74. (0.00017) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 1.0000 75. (0.00007) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 76. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 77. (0.00131) RY*( 1) H 7 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 -0.0104 0.0179 -0.0001 78. (0.00021) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 1.0000 79. (0.00008) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 81. (0.00197) RY*( 1) H 8 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 -0.0105 0.0105 0.0000 82. (0.00017) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 1.0000 83. (0.00007) RY*( 3) H 8 s( 0.01%)p 1.00( 99.99%) 84. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 85. (0.00144) RY*( 1) H 9 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 -0.0839 -0.0124 0.0000 86. (0.00019) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0005 0.0008 1.0000 87. (0.00016) RY*( 3) H 9 s( 0.43%)p99.99( 99.57%) 0.0006 0.0657 0.8563 -0.5123 0.0008 88. (0.00001) RY*( 4) H 9 s( 0.33%)p99.99( 99.67%) 89. (0.00012) RY*( 1) H 10 s( 99.91%)p 0.00( 0.09%) -0.0007 0.9995 0.0154 -0.0267 0.0000 90. (0.00004) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00001) RY*( 3) H 10 s( 0.10%)p99.99( 99.90%) 92. (0.00001) RY*( 4) H 10 s( 0.03%)p99.99( 99.97%) 93. (0.00144) RY*( 1) H 11 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 0.0527 0.0667 0.0000 94. (0.00019) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0007 1.0000 95. (0.00016) RY*( 3) H 11 s( 0.43%)p99.99( 99.57%) 0.0006 0.0659 0.0154 -0.9977 0.0007 96. (0.00001) RY*( 4) H 11 s( 0.33%)p99.99( 99.67%) 97. (0.00331) RY*( 1) B 12 s( 3.33%)p27.21( 90.56%)d 1.83( 6.11%) 0.0000 -0.0078 0.1736 0.0557 -0.0066 -0.4758 0.0115 0.8240 0.0000 -0.0007 0.2116 -0.0001 0.0002 0.1222 0.0374 98. (0.00207) 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 -0.0464 0.8632 -0.0268 0.4984 0.0000 -0.0001 0.0299 0.0000 0.0000 -0.0517 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.39%)p 0.02( 1.65%)d 0.05( 4.96%) 0.0000 0.0027 0.9119 0.3198 0.0067 0.0640 -0.0115 -0.1107 0.0000 -0.0001 -0.1927 0.0000 -0.0001 -0.1114 0.0040 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 61.93%)d 0.61( 38.07%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0005 0.0357 0.7861 0.0004 0.6169 -0.0140 -0.0002 0.0004 101. (0.00022) RY*( 5) B 12 s( 0.00%)p 1.00( 23.83%)d 3.20( 76.17%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0003 -0.0221 -0.4876 0.0003 0.6363 0.5974 -0.0007 -0.0003 102. (0.00013) RY*( 6) B 12 s( 94.15%)p 0.00( 0.02%)d 0.06( 5.83%) 0.0000 0.0024 -0.3188 0.9164 -0.0057 0.0051 0.0098 -0.0089 0.0000 0.0000 0.0174 -0.0001 0.0003 0.0101 0.2405 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( 3.29%)p 2.13( 7.00%)d27.24( 89.71%) 105. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 14.28%)d 6.00( 85.72%) 106. (0.00001) RY*(10) B 12 s( 5.88%)p 0.14( 0.83%)d15.88( 93.29%) 107. (0.01838) BD*( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 35.51%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.8021 0.0192 -0.0143 -0.0264 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0167 -0.0107 ( 49.96%) -0.7068* C 2 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7993 -0.0213 -0.0280 -0.0286 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0158 -0.0107 108. (0.01822) BD*( 1) C 1 - C 5 ( 49.23%) 0.7017* C 1 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 0.4431 0.0352 -0.6528 0.0013 0.0006 0.0000 0.0140 0.0000 0.0000 0.0058 0.0098 ( 50.77%) -0.7125* C 5 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 -0.5697 0.0200 -0.0010 -0.4123 0.0057 0.7090 0.0440 -0.0006 0.0000 0.0147 0.0000 0.0000 0.0092 0.0123 109. (0.36763) BD*( 2) C 1 - C 5 ( 51.87%) 0.7202* C 1 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 ( 48.13%) -0.6938* 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 0.0007 0.0000 0.9998 -0.0054 0.0000 0.0107 -0.0152 0.0000 0.0000 110. (0.01839) BD*( 1) C 1 - H 6 ( 40.68%) 0.6378* C 1 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) -0.0003 0.5183 0.0133 -0.0012 -0.3979 0.0027 -0.7565 0.0131 0.0004 0.0000 0.0149 0.0000 0.0000 -0.0119 -0.0111 ( 59.32%) -0.7702* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0104 0.0194 0.0000 111. (0.01838) BD*( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 -0.4240 -0.0354 -0.6781 -0.0041 0.0003 0.0000 -0.0136 0.0000 0.0000 0.0080 0.0107 ( 50.04%) -0.7074* C 3 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0001 -0.5958 0.0075 -0.0006 0.3887 -0.0133 0.7017 0.0298 -0.0003 0.0000 -0.0143 0.0000 0.0000 0.0086 0.0107 112. (0.01273) BD*( 1) C 2 - H 7 ( 40.56%) 0.6369* C 2 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) -0.0004 0.5311 0.0116 -0.0020 0.4234 -0.0038 -0.7335 0.0066 0.0006 0.0000 -0.0154 0.0000 0.0000 -0.0089 -0.0110 ( 59.44%) -0.7710* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 -0.0108 0.0188 0.0000 113. (0.01822) BD*( 1) C 3 - C 4 ( 49.23%) 0.7017* C 3 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 0.3437 -0.0188 -0.7102 -0.0298 0.0006 0.0000 0.0120 0.0000 0.0000 0.0092 0.0098 ( 50.77%) -0.7125* C 4 s( 32.49%)p 2.08( 67.47%)d 0.00( 0.05%) 0.0000 -0.5696 0.0200 -0.0010 -0.4078 -0.0409 0.7116 0.0171 -0.0006 0.0000 0.0153 0.0000 0.0000 0.0082 0.0123 114. (0.36772) BD*( 2) C 3 - C 4 ( 51.87%) 0.7202* 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 0.9996 -0.0214 0.0000 -0.0112 0.0132 0.0000 0.0000 ( 48.13%) -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 0.0007 0.0000 0.9998 -0.0054 0.0000 0.0078 -0.0168 0.0000 0.0000 115. (0.01839) BD*( 1) C 3 - H 8 ( 40.68%) 0.6378* C 3 s( 26.88%)p 2.72( 73.07%)d 0.00( 0.05%) 0.0003 -0.5183 -0.0133 0.0012 -0.8541 0.0127 0.0338 -0.0043 -0.0003 0.0000 0.0029 0.0000 0.0000 -0.0188 0.0111 ( 59.32%) -0.7702* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0220 -0.0007 0.0000 116. (0.01521) BD*( 1) C 4 - H 9 ( 40.59%) 0.6371* C 4 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0051 0.0025 -0.5113 0.0047 -0.6958 -0.0075 0.0003 0.0000 -0.0185 0.0000 0.0000 0.0021 0.0119 ( 59.41%) -0.7708* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0116 0.0182 0.0000 117. (0.01031) BD*( 1) C 4 - B 12 ( 33.30%) 0.5770* C 4 s( 42.04%)p 1.38( 57.95%)d 0.00( 0.01%) 0.0000 0.6482 0.0158 0.0012 -0.7558 0.0209 0.0859 0.0224 -0.0003 0.0000 0.0006 0.0000 0.0000 0.0071 -0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 0.8146 0.0293 0.0003 0.0280 0.0003 0.0000 -0.0044 0.0000 0.0000 0.0240 -0.0133 118. (0.01521) BD*( 1) C 5 - H 11 ( 40.59%) 0.6371* C 5 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0050 -0.0025 -0.8583 -0.0042 -0.0947 0.0078 -0.0002 0.0000 0.0074 0.0000 0.0000 0.0171 -0.0119 ( 59.41%) -0.7708* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0216 0.0009 0.0000 119. (0.01031) BD*( 1) C 5 - B 12 ( 33.30%) 0.5771* C 5 s( 42.03%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 -0.6481 -0.0158 -0.0012 -0.3035 0.0299 -0.6975 0.0069 0.0004 0.0000 -0.0065 0.0000 0.0000 0.0030 0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 0.4076 0.0389 0.7053 0.0113 -0.0003 0.0000 -0.0186 0.0000 0.0000 0.0159 0.0133 120. (0.00490) BD*( 1) H 10 - B 12 ( 44.91%) 0.6702* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0001 -0.0090 0.0156 0.0000 ( 55.09%) -0.7422* B 12 s( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) 0.0005 -0.5758 -0.0069 0.0060 0.4086 -0.0008 -0.7077 0.0014 0.0006 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 0.2 90.0 357.2 3.1 90.0 183.9 3.7 2. BD ( 1) C 1 - C 5 90.0 122.4 90.0 126.3 3.9 90.0 298.4 4.0 3. BD ( 2) C 1 - C 5 90.0 122.4 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 59.8 90.0 56.0 3.7 90.0 242.8 3.1 7. BD ( 1) C 3 - C 4 90.0 117.6 90.0 113.7 3.9 90.0 301.6 4.0 8. BD ( 2) C 3 - C 4 90.0 117.6 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - B 12 90.0 177.6 90.0 171.6 5.9 90.0 1.9 4.4 13. BD ( 1) C 5 - B 12 90.0 62.4 90.0 68.4 5.9 90.0 238.1 4.4 21. LP ( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 0.0 0.0 -- -- -- -- 109. BD*( 2) C 1 - C 5 90.0 122.4 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) C 3 - C 4 90.0 117.6 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 / 44. RY*( 2) C 3 1.77 1.40 0.045 1. BD ( 1) C 1 - C 2 / 63. RY*( 1) C 5 1.40 1.94 0.047 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 5 3.21 1.27 0.057 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - H 6 0.88 1.11 0.028 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 2.89 1.25 0.054 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 1.18 1.12 0.032 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 3 - H 8 2.23 1.11 0.044 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 5 - H 11 1.97 1.13 0.042 2. BD ( 1) C 1 - C 5 / 33. RY*( 1) C 2 0.64 1.92 0.031 2. BD ( 1) C 1 - C 5 / 34. RY*( 2) C 2 1.30 1.38 0.038 2. BD ( 1) C 1 - C 5 / 98. RY*( 2) B 12 0.81 1.11 0.027 2. BD ( 1) C 1 - C 5 /107. BD*( 1) C 1 - C 2 3.32 1.25 0.057 2. BD ( 1) C 1 - C 5 /110. BD*( 1) C 1 - H 6 1.32 1.11 0.034 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 2.33 1.11 0.045 2. BD ( 1) C 1 - C 5 /118. BD*( 1) C 5 - H 11 0.88 1.12 0.028 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - B 12 3.47 1.21 0.058 2. BD ( 1) C 1 - C 5 /120. BD*( 1) H 10 - B 12 1.12 1.16 0.032 3. BD ( 2) C 1 - C 5 / 21. LP ( 1) C 2 37.20 0.13 0.083 3. BD ( 2) C 1 - C 5 / 22. LP*( 1) B 12 24.27 0.25 0.077 3. BD ( 2) C 1 - C 5 / 35. RY*( 3) C 2 1.40 0.91 0.034 3. BD ( 2) C 1 - C 5 /101. RY*( 5) B 12 0.56 1.53 0.028 3. BD ( 2) C 1 - C 5 /109. BD*( 2) C 1 - C 5 0.70 0.28 0.013 4. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 1.04 1.77 0.038 4. BD ( 1) C 1 - H 6 / 63. RY*( 1) C 5 0.90 1.78 0.036 4. BD ( 1) C 1 - H 6 /108. BD*( 1) C 1 - C 5 0.61 1.12 0.023 4. BD ( 1) C 1 - H 6 /111. BD*( 1) C 2 - C 3 3.68 1.09 0.057 4. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - B 12 2.74 1.06 0.048 5. BD ( 1) C 2 - C 3 / 24. RY*( 2) C 1 1.77 1.40 0.045 5. BD ( 1) C 2 - C 3 / 53. RY*( 1) C 4 1.40 1.94 0.047 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 2.89 1.25 0.054 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 1 - H 6 2.23 1.11 0.044 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.18 1.12 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 3.20 1.27 0.057 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 3 - H 8 0.88 1.11 0.028 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 4 - H 9 1.97 1.13 0.042 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 1.08 1.74 0.039 6. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 1.08 1.74 0.039 6. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 2 0.64 1.10 0.024 6. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - C 5 3.37 1.12 0.055 6. BD ( 1) C 2 - H 7 /111. BD*( 1) C 2 - C 3 0.64 1.10 0.024 6. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.37 1.12 0.055 7. BD ( 1) C 3 - C 4 / 33. RY*( 1) C 2 0.64 1.92 0.031 7. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 1.30 1.38 0.038 7. BD ( 1) C 3 - C 4 / 98. RY*( 2) B 12 0.81 1.11 0.027 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 3.31 1.25 0.057 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 2.33 1.11 0.045 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 3 - H 8 1.32 1.11 0.034 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - H 9 0.88 1.12 0.028 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - B 12 3.47 1.21 0.058 7. BD ( 1) C 3 - C 4 /120. BD*( 1) H 10 - B 12 1.12 1.16 0.032 8. BD ( 2) C 3 - C 4 / 21. LP ( 1) C 2 37.21 0.13 0.083 8. BD ( 2) C 3 - C 4 / 22. LP*( 1) B 12 24.28 0.25 0.077 8. BD ( 2) C 3 - C 4 / 35. RY*( 3) C 2 1.40 0.91 0.034 8. BD ( 2) C 3 - C 4 /100. RY*( 4) B 12 0.95 1.11 0.031 8. BD ( 2) C 3 - C 4 /114. BD*( 2) C 3 - C 4 0.70 0.28 0.013 9. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 1.04 1.77 0.038 9. BD ( 1) C 3 - H 8 / 53. RY*( 1) C 4 0.90 1.78 0.036 9. BD ( 1) C 3 - H 8 /107. BD*( 1) C 1 - C 2 3.68 1.09 0.057 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.61 1.12 0.023 9. BD ( 1) C 3 - H 8 /117. BD*( 1) C 4 - B 12 2.74 1.06 0.048 10. BD ( 1) C 4 - H 9 / 43. RY*( 1) C 3 1.07 1.71 0.038 10. BD ( 1) C 4 - H 9 / 97. RY*( 1) B 12 0.54 1.20 0.023 10. BD ( 1) C 4 - H 9 /111. BD*( 1) C 2 - C 3 4.47 1.07 0.062 10. BD ( 1) C 4 - H 9 /113. BD*( 1) C 3 - C 4 0.51 1.09 0.021 10. BD ( 1) C 4 - H 9 /117. BD*( 1) C 4 - B 12 1.32 1.03 0.033 10. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - B 12 0.94 1.03 0.028 11. BD ( 1) C 4 - B 12 / 43. RY*( 1) C 3 1.19 1.74 0.041 11. BD ( 1) C 4 - B 12 / 44. RY*( 2) C 3 1.20 1.25 0.035 11. BD ( 1) C 4 - B 12 / 64. RY*( 2) C 5 0.83 1.39 0.031 11. BD ( 1) C 4 - B 12 / 85. RY*( 1) H 9 0.86 1.15 0.028 11. BD ( 1) C 4 - B 12 /113. BD*( 1) C 3 - C 4 4.66 1.12 0.065 11. BD ( 1) C 4 - B 12 /115. BD*( 1) C 3 - H 8 4.26 0.96 0.057 11. BD ( 1) C 4 - B 12 /116. BD*( 1) C 4 - H 9 1.94 0.98 0.039 11. BD ( 1) C 4 - B 12 /118. BD*( 1) C 5 - H 11 3.12 0.98 0.049 11. BD ( 1) C 4 - B 12 /119. BD*( 1) C 5 - B 12 0.57 1.06 0.022 12. BD ( 1) C 5 - H 11 / 23. RY*( 1) C 1 1.07 1.71 0.038 12. BD ( 1) C 5 - H 11 / 97. RY*( 1) B 12 0.54 1.20 0.023 12. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 2 4.47 1.07 0.062 12. BD ( 1) C 5 - H 11 /108. BD*( 1) C 1 - C 5 0.51 1.09 0.021 12. BD ( 1) C 5 - H 11 /117. BD*( 1) C 4 - B 12 0.94 1.03 0.028 12. BD ( 1) C 5 - H 11 /119. BD*( 1) C 5 - B 12 1.32 1.03 0.033 13. BD ( 1) C 5 - B 12 / 23. RY*( 1) C 1 1.19 1.74 0.041 13. BD ( 1) C 5 - B 12 / 24. RY*( 2) C 1 1.20 1.25 0.035 13. BD ( 1) C 5 - B 12 / 54. RY*( 2) C 4 0.83 1.39 0.031 13. BD ( 1) C 5 - B 12 / 93. RY*( 1) H 11 0.86 1.15 0.028 13. BD ( 1) C 5 - B 12 /108. BD*( 1) C 1 - C 5 4.66 1.12 0.065 13. BD ( 1) C 5 - B 12 /110. BD*( 1) C 1 - H 6 4.26 0.96 0.057 13. BD ( 1) C 5 - B 12 /116. BD*( 1) C 4 - H 9 3.12 0.98 0.050 13. BD ( 1) C 5 - B 12 /117. BD*( 1) C 4 - B 12 0.58 1.06 0.022 13. BD ( 1) C 5 - B 12 /118. BD*( 1) C 5 - H 11 1.94 0.98 0.039 14. BD ( 1) H 10 - B 12 / 53. RY*( 1) C 4 0.82 1.64 0.033 14. BD ( 1) H 10 - B 12 / 63. RY*( 1) C 5 0.82 1.64 0.033 14. BD ( 1) H 10 - B 12 /108. BD*( 1) C 1 - C 5 2.87 0.97 0.047 14. BD ( 1) H 10 - B 12 /113. BD*( 1) C 3 - C 4 2.87 0.97 0.047 15. CR ( 1) C 1 / 34. RY*( 2) C 2 1.54 10.75 0.115 15. CR ( 1) C 1 / 64. RY*( 2) C 5 2.08 10.91 0.134 15. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.75 10.62 0.080 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.75 10.48 0.079 15. CR ( 1) C 1 /118. BD*( 1) C 5 - H 11 0.55 10.49 0.068 15. CR ( 1) C 1 /119. BD*( 1) C 5 - B 12 1.09 10.58 0.096 16. CR ( 1) C 2 / 23. RY*( 1) C 1 0.50 11.25 0.067 16. CR ( 1) C 2 / 24. RY*( 2) C 1 1.38 10.76 0.109 16. CR ( 1) C 2 / 27. RY*( 5) C 1 0.62 11.23 0.075 16. CR ( 1) C 2 / 43. RY*( 1) C 3 0.50 11.25 0.067 16. CR ( 1) C 2 / 44. RY*( 2) C 3 1.38 10.76 0.109 16. CR ( 1) C 2 / 47. RY*( 5) C 3 0.62 11.24 0.075 16. CR ( 1) C 2 /108. BD*( 1) C 1 - C 5 0.84 10.63 0.085 16. CR ( 1) C 2 /110. BD*( 1) C 1 - H 6 0.66 10.47 0.074 16. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.84 10.63 0.085 16. CR ( 1) C 2 /115. BD*( 1) C 3 - H 8 0.66 10.47 0.074 17. CR ( 1) C 3 / 34. RY*( 2) C 2 1.54 10.75 0.115 17. CR ( 1) C 3 / 54. RY*( 2) C 4 2.08 10.91 0.134 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.75 10.62 0.080 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.75 10.48 0.079 17. CR ( 1) C 3 /116. BD*( 1) C 4 - H 9 0.55 10.49 0.068 17. CR ( 1) C 3 /117. BD*( 1) C 4 - B 12 1.09 10.58 0.096 18. CR ( 1) C 4 / 44. RY*( 2) C 3 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 /111. BD*( 1) C 2 - C 3 0.90 10.57 0.087 18. CR ( 1) C 4 /115. BD*( 1) C 3 - H 8 0.87 10.43 0.085 18. CR ( 1) C 4 /117. BD*( 1) C 4 - B 12 0.98 10.54 0.091 19. CR ( 1) C 5 / 24. RY*( 2) C 1 2.01 10.72 0.131 19. CR ( 1) C 5 / 97. RY*( 1) B 12 0.50 10.70 0.066 19. CR ( 1) C 5 / 98. RY*( 2) B 12 1.65 10.44 0.117 19. CR ( 1) C 5 /107. BD*( 1) C 1 - C 2 0.90 10.57 0.087 19. CR ( 1) C 5 /110. BD*( 1) C 1 - H 6 0.87 10.43 0.085 19. CR ( 1) C 5 /119. BD*( 1) C 5 - B 12 0.98 10.54 0.091 20. CR ( 1) B 12 / 53. RY*( 1) C 4 0.56 7.84 0.059 20. CR ( 1) B 12 / 63. RY*( 1) C 5 0.56 7.84 0.059 20. CR ( 1) B 12 /108. BD*( 1) C 1 - C 5 0.95 7.17 0.074 20. CR ( 1) B 12 /113. BD*( 1) C 3 - C 4 0.95 7.17 0.074 20. CR ( 1) B 12 /116. BD*( 1) C 4 - H 9 1.27 7.03 0.085 20. CR ( 1) B 12 /118. BD*( 1) C 5 - H 11 1.27 7.03 0.085 21. LP ( 1) C 2 / 25. RY*( 3) C 1 1.02 2.03 0.054 21. LP ( 1) C 2 / 26. RY*( 4) C 1 1.33 0.86 0.040 21. LP ( 1) C 2 / 35. RY*( 3) C 2 2.85 0.78 0.056 21. LP ( 1) C 2 / 45. RY*( 3) C 3 1.02 2.03 0.054 21. LP ( 1) C 2 / 46. RY*( 4) C 3 1.33 0.86 0.040 21. LP ( 1) C 2 /109. BD*( 2) C 1 - C 5 71.50 0.15 0.106 21. LP ( 1) C 2 /114. BD*( 2) C 3 - C 4 71.52 0.15 0.106 22. LP*( 1) B 12 / 57. RY*( 5) C 4 0.76 1.71 0.060 22. LP*( 1) B 12 / 68. RY*( 6) C 5 0.76 1.71 0.060 22. LP*( 1) B 12 /100. RY*( 4) B 12 1.69 0.86 0.064 22. LP*( 1) B 12 /109. BD*( 2) C 1 - C 5 175.08 0.02 0.086 22. LP*( 1) B 12 /114. BD*( 2) C 3 - C 4 175.27 0.02 0.086 109. BD*( 2) C 1 - C 5 / 26. RY*( 4) C 1 2.42 0.71 0.086 109. BD*( 2) C 1 - C 5 / 65. RY*( 3) C 5 2.00 0.99 0.093 114. BD*( 2) C 3 - C 4 / 46. RY*( 4) C 3 2.42 0.71 0.086 114. BD*( 2) C 3 - C 4 / 55. RY*( 3) C 4 2.00 0.99 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 1.97970 -0.46974 108(g),111(g),115(v),118(v) 44(v),63(v),112(g),110(g) 2. BD ( 1) C 1 - C 5 1.98270 -0.46497 119(g),107(g),112(v),110(g) 34(v),120(v),118(g),98(v) 33(v) 3. BD ( 2) C 1 - C 5 1.76866 -0.02907 21(v),22(v),35(v),109(g) 101(v) 4. BD ( 1) C 1 - H 6 1.98570 -0.31413 111(v),119(v),33(v),63(v) 108(g) 5. BD ( 1) C 2 - C 3 1.97971 -0.46977 113(g),107(g),110(v),116(v) 24(v),53(v),112(g),115(g) 6. BD ( 1) C 2 - H 7 1.98507 -0.31743 108(v),113(v),43(v),23(v) 111(g),107(g) 7. BD ( 1) C 3 - C 4 1.98270 -0.46490 117(g),111(g),112(v),115(g) 34(v),120(v),116(g),98(v) 33(v) 8. BD ( 2) C 3 - C 4 1.76861 -0.02906 21(v),22(v),35(v),100(v) 114(g) 9. BD ( 1) C 3 - H 8 1.98570 -0.31414 107(v),117(v),33(v),53(v) 113(g) 10. BD ( 1) C 4 - H 9 1.98420 -0.28848 111(v),117(g),43(v),119(v) 97(v),113(g) 11. BD ( 1) C 4 - B 12 1.96997 -0.31782 113(g),115(v),118(v),116(g) 44(v),43(v),85(v),64(v) 119(g) 12. BD ( 1) C 5 - H 11 1.98420 -0.28848 107(v),119(g),23(v),117(v) 97(v),108(g) 13. BD ( 1) C 5 - B 12 1.96996 -0.31777 108(g),110(v),116(v),118(g) 24(v),23(v),93(v),54(v) 117(g) 14. BD ( 1) H 10 - B 12 1.98604 -0.17251 113(v),108(v),53(v),63(v) 15. CR ( 1) C 1 1.99910 -9.83478 64(v),34(v),119(v),111(v) 112(v),118(v) 16. CR ( 1) C 2 1.99907 -9.82827 44(v),24(v),108(v),113(v) 110(v),115(v),27(v),47(v) 43(v),23(v) 17. CR ( 1) C 3 1.99910 -9.83480 54(v),34(v),117(v),112(v) 107(v),116(v) 18. CR ( 1) C 4 1.99902 -9.79408 44(v),98(v),117(g),111(v) 115(v),97(v) 19. CR ( 1) C 5 1.99902 -9.79408 24(v),98(v),119(g),107(v) 110(v),97(v) 20. CR ( 1) B 12 1.99907 -6.36939 116(v),118(v),113(v),108(v) 53(v),63(v) 21. LP ( 1) C 2 1.14687 0.09690 114(v),109(v),35(g),46(v) 26(v),25(v),45(v) 22. LP*( 1) B 12 0.57261 0.22269 114(v),109(v),100(g),57(v) 68(v) 23. RY*( 1) C 1 0.00520 1.41811 24. RY*( 2) C 1 0.00313 0.93065 25. RY*( 3) C 1 0.00097 2.12635 26. RY*( 4) C 1 0.00045 0.96117 27. RY*( 5) C 1 0.00030 1.40660 28. RY*( 6) C 1 0.00013 2.44320 29. RY*( 7) C 1 0.00005 3.88140 30. RY*( 8) C 1 0.00001 2.59374 31. RY*( 9) C 1 0.00000 1.99322 32. RY*( 10) C 1 0.00001 3.06291 33. RY*( 1) C 2 0.00435 1.45199 34. RY*( 2) C 2 0.00250 0.91426 35. RY*( 3) C 2 0.00126 0.88095 36. RY*( 4) C 2 0.00052 2.15626 37. RY*( 5) C 2 0.00036 1.23256 38. RY*( 6) C 2 0.00012 2.60787 39. RY*( 7) C 2 0.00005 3.75964 40. RY*( 8) C 2 0.00001 2.64256 41. RY*( 9) C 2 0.00000 2.05216 42. RY*( 10) C 2 0.00001 3.18514 43. RY*( 1) C 3 0.00520 1.41802 44. RY*( 2) C 3 0.00313 0.93069 45. RY*( 3) C 3 0.00097 2.12636 46. RY*( 4) C 3 0.00045 0.96117 47. RY*( 5) C 3 0.00030 1.40692 48. RY*( 6) C 3 0.00013 2.44281 49. RY*( 7) C 3 0.00005 3.88132 50. RY*( 8) C 3 0.00001 2.59371 51. RY*( 9) C 3 0.00000 1.99316 52. RY*( 10) C 3 0.00001 3.06304 53. RY*( 1) C 4 0.00345 1.46939 54. RY*( 2) C 4 0.00206 1.07483 55. RY*( 3) C 4 0.00089 1.23543 56. RY*( 4) C 4 0.00017 1.62273 57. RY*( 5) C 4 0.00006 1.93650 58. RY*( 6) C 4 0.00006 2.61644 59. RY*( 7) C 4 0.00001 4.45622 60. RY*( 8) C 4 0.00001 2.47192 61. RY*( 9) C 4 0.00001 2.50030 62. RY*( 10) C 4 0.00000 1.98515 63. RY*( 1) C 5 0.00345 1.46931 64. RY*( 2) C 5 0.00206 1.07486 65. RY*( 3) C 5 0.00089 1.23527 66. RY*( 4) C 5 0.00017 1.62265 67. RY*( 5) C 5 0.00006 2.61648 68. RY*( 6) C 5 0.00006 1.93665 69. RY*( 7) C 5 0.00001 2.46835 70. RY*( 8) C 5 0.00001 4.46403 71. RY*( 9) C 5 0.00001 2.49614 72. RY*( 10) C 5 0.00000 1.98516 73. RY*( 1) H 6 0.00197 0.76287 74. RY*( 2) H 6 0.00017 2.41162 75. RY*( 3) H 6 0.00007 2.71210 76. RY*( 4) H 6 0.00001 3.18116 77. RY*( 1) H 7 0.00131 0.75717 78. RY*( 2) H 7 0.00021 2.41602 79. RY*( 3) H 7 0.00008 2.71346 80. RY*( 4) H 7 0.00001 3.18623 81. RY*( 1) H 8 0.00197 0.76287 82. RY*( 2) H 8 0.00017 2.41162 83. RY*( 3) H 8 0.00007 2.71208 84. RY*( 4) H 8 0.00001 3.18116 85. RY*( 1) H 9 0.00144 0.83131 86. RY*( 2) H 9 0.00019 2.42934 87. RY*( 3) H 9 0.00016 2.65095 88. RY*( 4) H 9 0.00001 3.18027 89. RY*( 1) H 10 0.00012 0.94484 90. RY*( 2) H 10 0.00004 2.43482 91. RY*( 3) H 10 0.00001 2.98967 92. RY*( 4) H 10 0.00001 2.73522 93. RY*( 1) H 11 0.00144 0.83135 94. RY*( 2) H 11 0.00019 2.42935 95. RY*( 3) H 11 0.00016 2.65093 96. RY*( 4) H 11 0.00001 3.18030 97. RY*( 1) B 12 0.00331 0.90908 98. RY*( 2) B 12 0.00207 0.64583 99. RY*( 3) B 12 0.00025 0.87142 100. RY*( 4) B 12 0.00022 1.07935 101. RY*( 5) B 12 0.00022 1.49699 102. RY*( 6) B 12 0.00013 3.59369 103. RY*( 7) B 12 0.00008 2.22582 104. RY*( 8) B 12 0.00002 2.14122 105. RY*( 9) B 12 0.00000 1.59176 106. RY*( 10) B 12 0.00001 2.04828 107. BD*( 1) C 1 - C 2 0.01838 0.78059 108. BD*( 1) C 1 - C 5 0.01822 0.80123 109. BD*( 2) C 1 - C 5 0.36763 0.24759 114(r),22(v),21(v),26(g) 65(g) 110. BD*( 1) C 1 - H 6 0.01839 0.64058 111. BD*( 1) C 2 - C 3 0.01838 0.78064 112. BD*( 1) C 2 - H 7 0.01273 0.64553 113. BD*( 1) C 3 - C 4 0.01822 0.80111 114. BD*( 2) C 3 - C 4 0.36772 0.24757 109(r),22(v),21(v),46(g) 55(g) 115. BD*( 1) C 3 - H 8 0.01839 0.64058 116. BD*( 1) C 4 - H 9 0.01521 0.65930 117. BD*( 1) C 4 - B 12 0.01031 0.74574 118. BD*( 1) C 5 - H 11 0.01521 0.65930 119. BD*( 1) C 5 - B 12 0.01031 0.74567 120. BD*( 1) H 10 - B 12 0.00490 0.69175 ------------------------------- Total Lewis 40.45417 ( 96.3195%) Valence non-Lewis 1.48662 ( 3.5396%) Rydberg non-Lewis 0.05921 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-CX1-15-36-2\SP\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\16-Oc t-2012\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\\ Title Card Required\\-1,1\C,0,-0.138615,0.596202,0.000088\C,0,1.266677 ,0.60172,0.000492\C,0,1.974164,1.815907,0.000005\C,0,1.325265,3.055271 ,-0.001043\C,0,-0.887386,1.777817,-0.000921\H,0,-0.640209,-0.379142,0. 000567\H,0,1.812407,-0.343738,0.001242\H,0,3.069626,1.762443,0.000378\ H,0,1.97654,3.938013,-0.001429\H,0,-0.796282,4.175091,-0.00251\H,0,-1. 977528,1.65547,-0.001185\B,0,-0.187048,3.119829,-0.001597\\Version=EM6 4L-G09RevB.01\HF=-219.0205248\RMSD=6.167e-09\Dipole=0.559929,-0.97002, 0.0008095\Quadrupole=5.9460868,-14.3975111,8.4514243,-0.9061714,-0.000 8092,0.0104026\PG=C01 [X(C5H6B1)]\\@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 47.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 12:58:43 2012.