Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\gck12\3rdyearlab\week 2\boratabenzenefreqgk.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------- Boratabenzene frequency ----------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0.00017 -1.37488 0.00001 C 1.21988 -0.6769 -0.00006 C 1.27742 0.72082 0.00003 C -1.27759 0.72052 -0.00003 C -1.21969 -0.67721 0.00003 H 0.00032 -2.46653 0.00004 H 2.14195 -1.27077 -0.00001 H 2.28268 1.15994 0.00008 H -0.00031 2.75126 0.00003 H -2.283 1.15931 -0.00006 H -2.14163 -1.27128 0.00002 B -0.00023 1.53278 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000165 -1.374875 0.000011 2 6 0 1.219881 -0.676896 -0.000058 3 6 0 1.277415 0.720815 0.000026 4 6 0 -1.277586 0.720523 -0.000030 5 6 0 -1.219686 -0.677210 0.000032 6 1 0 0.000318 -2.466525 0.000042 7 1 0 2.141949 -1.270769 -0.000014 8 1 0 2.282677 1.159941 0.000075 9 1 0 -0.000307 2.751263 0.000028 10 1 0 -2.282996 1.159313 -0.000060 11 1 0 -2.141629 -1.271276 0.000021 12 5 0 -0.000229 1.532782 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405305 0.000000 3 C 2.454238 1.398895 0.000000 4 C 2.454249 2.861839 2.555001 0.000000 5 C 1.405266 2.439567 2.861815 1.398932 0.000000 6 H 1.091650 2.165665 3.433673 3.433703 2.165654 7 H 2.144313 1.096765 2.171135 3.957078 3.413635 8 H 3.411034 2.122146 1.096988 3.587278 3.954955 9 H 4.126138 3.638837 2.399019 2.399030 3.638861 10 H 3.411002 3.954973 3.587312 1.096989 2.122132 11 H 2.144298 3.413655 3.957056 2.171136 1.096765 12 B 2.907657 2.524152 1.513824 1.513739 2.524112 6 7 8 9 10 6 H 0.000000 7 H 2.452838 0.000000 8 H 4.284906 2.434780 0.000000 9 H 5.217788 4.556973 2.782862 0.000000 10 H 4.284883 5.048310 4.565673 2.782979 0.000000 11 H 2.452867 4.283578 5.048297 4.556981 2.434697 12 B 3.999307 3.528289 2.313152 1.218481 2.313116 11 12 11 H 0.000000 12 B 3.528220 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000164 -1.374875 0.000011 2 6 0 1.219880 -0.676897 -0.000058 3 6 0 1.277416 0.720814 0.000026 4 6 0 -1.277585 0.720524 -0.000030 5 6 0 -1.219687 -0.677209 0.000032 6 1 0 0.000316 -2.466525 0.000042 7 1 0 2.141948 -1.270771 -0.000014 8 1 0 2.282678 1.159939 0.000075 9 1 0 -0.000305 2.751263 0.000028 10 1 0 -2.282995 1.159315 -0.000060 11 1 0 -2.141630 -1.271274 0.000021 12 5 0 -0.000228 1.532782 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104162 5.3407112 2.7121184 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3722732544 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020529828 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303627. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 1.12D+02 7.56D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.97D+01 1.64D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.29D-01 8.88D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 2.85D-04 4.11D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 2.49D-07 9.11D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 1.99D-10 3.54D-06. 4 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 1.87D-13 7.38D-08. 1 vectors produced by pass 7 Test12= 5.33D-15 2.56D-09 XBig12= 1.82D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 209 with 39 vectors. Isotropic polarizability for W= 0.000000 65.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97445 -9.94514 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18989 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08388 -0.03493 Alpha occ. eigenvalues -- 0.01093 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26833 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37026 0.41018 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50936 0.51657 0.61206 0.61753 Alpha virt. eigenvalues -- 0.67919 0.69094 0.73827 0.76096 0.78816 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82601 0.83741 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98933 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03226 1.03475 1.05595 1.11342 Alpha virt. eigenvalues -- 1.13404 1.16342 1.18818 1.26624 1.28276 Alpha virt. eigenvalues -- 1.30654 1.39453 1.39744 1.40915 1.48843 Alpha virt. eigenvalues -- 1.55972 1.58329 1.61770 1.62215 1.63741 Alpha virt. eigenvalues -- 1.75573 1.84677 1.86779 2.00387 2.06996 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15282 Alpha virt. eigenvalues -- 2.18610 2.20395 2.28182 2.36371 2.45644 Alpha virt. eigenvalues -- 2.48159 2.50334 2.52033 2.52998 2.53628 Alpha virt. eigenvalues -- 2.58811 2.59224 2.60336 2.66664 2.66837 Alpha virt. eigenvalues -- 2.67677 2.73898 2.74819 2.77916 2.81005 Alpha virt. eigenvalues -- 2.88050 2.91968 2.93074 3.13357 3.19432 Alpha virt. eigenvalues -- 3.24209 3.31681 3.41438 3.42268 3.50917 Alpha virt. eigenvalues -- 3.62026 3.66263 3.86818 4.07534 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61096 4.68169 4.95137 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -9.98369 -9.98368 -9.97445 -9.94514 -9.94512 1 1 C 1S 0.03845 0.00014 0.99209 0.00012 0.00003 2 2S 0.00133 0.00000 0.04953 0.00021 0.00005 3 2PX 0.00000 0.00038 0.00000 0.00000 -0.00002 4 2PY -0.00027 0.00000 -0.00009 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00698 0.00002 -0.01833 -0.00498 -0.00127 7 3PX 0.00001 -0.00190 0.00000 -0.00004 0.00014 8 3PY 0.00279 0.00001 -0.00443 -0.00344 -0.00088 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00103 0.00000 -0.00906 0.00014 0.00003 11 4YY -0.00077 0.00000 -0.00898 0.00010 0.00003 12 4ZZ -0.00059 0.00000 -0.00944 0.00007 0.00002 13 4XY 0.00000 0.00013 0.00000 0.00002 -0.00006 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 0.70388 -0.69962 -0.02759 -0.00614 0.00365 17 2S 0.03482 -0.03475 -0.00191 -0.00080 0.00020 18 2PX 0.00011 -0.00002 0.00027 -0.00002 0.00004 19 2PY -0.00010 0.00016 0.00014 -0.00032 0.00023 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01138 0.01061 0.00830 0.00928 -0.00017 22 3PX 0.00158 -0.00122 -0.00370 -0.00248 -0.00047 23 3PY -0.00090 0.00101 0.00068 0.00369 0.00010 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00632 0.00640 -0.00012 -0.00009 0.00009 26 4YY -0.00635 0.00639 -0.00007 -0.00039 0.00032 27 4ZZ -0.00673 0.00665 0.00008 -0.00012 -0.00003 28 4XY -0.00002 0.00004 -0.00011 -0.00007 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 0.00478 -0.00480 -0.00017 0.85385 -0.50683 32 2S 0.00006 0.00001 0.00018 0.04312 -0.02502 33 2PX 0.00000 0.00001 -0.00003 0.00037 -0.00028 34 2PY 0.00017 -0.00023 0.00003 -0.00038 0.00009 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00256 -0.00307 -0.00395 -0.02090 0.00510 37 3PX 0.00008 0.00042 0.00167 0.00466 0.00043 38 3PY -0.00137 0.00196 0.00113 0.00319 0.00103 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00022 0.00021 0.00009 -0.00747 0.00465 41 4YY -0.00031 0.00030 0.00013 -0.00755 0.00455 42 4ZZ -0.00010 0.00011 0.00007 -0.00788 0.00487 43 4XY 0.00003 -0.00003 0.00003 0.00015 -0.00005 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 0.00475 0.00483 -0.00017 0.50703 0.85373 47 2S 0.00006 -0.00001 0.00018 0.02588 0.04261 48 2PX 0.00000 0.00001 0.00003 -0.00019 -0.00042 49 2PY 0.00017 0.00024 0.00003 -0.00029 -0.00026 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00254 0.00308 -0.00396 -0.01591 -0.01449 52 3PX -0.00008 0.00042 -0.00167 -0.00430 -0.00185 53 3PY -0.00136 -0.00197 0.00113 0.00329 0.00063 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00022 -0.00021 0.00009 -0.00433 -0.00766 56 4YY -0.00031 -0.00030 0.00013 -0.00445 -0.00761 57 4ZZ -0.00010 -0.00011 0.00007 -0.00458 -0.00804 58 4XY -0.00003 -0.00003 -0.00003 -0.00011 -0.00011 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 0.69907 0.70442 -0.02760 -0.00364 -0.00614 62 2S 0.03458 0.03499 -0.00191 -0.00060 -0.00056 63 2PX -0.00011 -0.00002 -0.00027 0.00000 0.00005 64 2PY -0.00010 -0.00016 0.00014 -0.00017 -0.00035 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01131 -0.01069 0.00830 0.00807 0.00459 67 3PX -0.00158 -0.00123 0.00370 0.00240 0.00077 68 3PY -0.00089 -0.00101 0.00068 0.00329 0.00168 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00627 -0.00644 -0.00012 -0.00004 -0.00013 71 4YY -0.00630 -0.00643 -0.00007 -0.00019 -0.00046 72 4ZZ -0.00669 -0.00670 0.00008 -0.00012 -0.00003 73 4XY 0.00002 0.00004 0.00011 0.00005 0.00006 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 0.00000 -0.00062 -0.00014 -0.00004 77 2S 0.00055 0.00000 0.00090 -0.00070 -0.00018 78 3PX 0.00000 0.00001 0.00000 0.00001 -0.00002 79 3PY 0.00010 0.00000 -0.00033 0.00001 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00039 0.00038 0.00004 0.00000 0.00003 82 2S 0.00110 -0.00093 0.00063 0.00080 0.00021 83 3PX 0.00019 -0.00022 -0.00007 -0.00005 0.00003 84 3PY -0.00014 0.00011 0.00004 0.00000 -0.00004 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00004 -0.00002 -0.00005 -0.00062 0.00017 87 2S -0.00002 -0.00018 -0.00026 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42 4ZZ -0.02167 43 4XY 0.00738 44 4XZ 0.00065 45 4YZ 0.00415 46 4 C 1S 1.99220 47 2S 0.70198 48 2PX 0.73911 49 2PY 0.73786 50 2PZ 0.56414 51 3S 0.57520 52 3PX 0.15429 53 3PY 0.16568 54 3PZ 0.49078 55 4XX -0.00257 56 4YY -0.00162 57 4ZZ -0.02167 58 4XY 0.00738 59 4XZ 0.00065 60 4YZ 0.00414 61 5 C 1S 1.99189 62 2S 0.71145 63 2PX 0.71734 64 2PY 0.75675 65 2PZ 0.57133 66 3S 0.49825 67 3PX 0.20958 68 3PY 0.18555 69 3PZ 0.47032 70 4XX -0.00306 71 4YY -0.00175 72 4ZZ -0.02462 73 4XY 0.01552 74 4XZ 0.00320 75 4YZ 0.00661 76 6 H 1S 0.54446 77 2S 0.46904 78 3PX 0.00203 79 3PY 0.00744 80 3PZ 0.00364 81 7 H 1S 0.54556 82 2S 0.46789 83 3PX 0.00595 84 3PY 0.00357 85 3PZ 0.00302 86 8 H 1S 0.54359 87 2S 0.48390 88 3PX 0.00668 89 3PY 0.00365 90 3PZ 0.00327 91 9 H 1S 0.52185 92 2S 0.69703 93 3PX 0.00075 94 3PY 0.00415 95 3PZ 0.00090 96 10 H 1S 0.54360 97 2S 0.48390 98 3PX 0.00668 99 3PY 0.00364 100 3PZ 0.00327 101 11 H 1S 0.54556 102 2S 0.46789 103 3PX 0.00595 104 3PY 0.00357 105 3PZ 0.00302 106 12 B 1S 1.99142 107 2S 0.52327 108 2PX 0.63115 109 2PY 0.59866 110 2PZ 0.30128 111 3S 0.36538 112 3PX 0.17356 113 3PY 0.13829 114 3PZ 0.30471 115 4XX 0.01522 116 4YY 0.01806 117 4ZZ -0.01500 118 4XY 0.01642 119 4XZ 0.00454 120 4YZ 0.00302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989875 0.528598 -0.037434 -0.037435 0.528631 0.339878 2 C 0.528598 4.860661 0.574268 -0.031108 -0.039824 -0.054934 3 C -0.037434 0.574268 4.812479 -0.011675 -0.031111 0.006209 4 C -0.037435 -0.031108 -0.011675 4.812416 0.574234 0.006209 5 C 0.528631 -0.039824 -0.031111 0.574234 4.860669 -0.054936 6 H 0.339878 -0.054934 0.006209 0.006209 -0.054936 0.803985 7 H -0.070240 0.322529 -0.052634 0.000211 0.007299 -0.009967 8 H 0.008781 -0.043590 0.310599 0.003112 0.000831 -0.000283 9 H 0.001585 0.001131 -0.026251 -0.026245 0.001131 0.000012 10 H 0.008782 0.000831 0.003112 0.310599 -0.043589 -0.000283 11 H -0.070240 0.007299 0.000211 -0.052631 0.322530 -0.009968 12 B -0.078069 -0.017493 0.559812 0.559867 -0.017496 0.000678 7 8 9 10 11 12 1 C -0.070240 0.008781 0.001585 0.008782 -0.070240 -0.078069 2 C 0.322529 -0.043590 0.001131 0.000831 0.007299 -0.017493 3 C -0.052634 0.310599 -0.026251 0.003112 0.000211 0.559812 4 C 0.000211 0.003112 -0.026245 0.310599 -0.052631 0.559867 5 C 0.007299 0.000831 0.001131 -0.043589 0.322530 -0.017496 6 H -0.009967 -0.000283 0.000012 -0.000283 -0.009968 0.000678 7 H 0.836212 -0.016090 -0.000189 0.000018 -0.000270 0.009114 8 H -0.016090 0.840826 -0.002398 -0.000154 0.000018 -0.060564 9 H -0.000189 -0.002398 0.957592 -0.002399 -0.000189 0.320896 10 H 0.000018 -0.000154 -0.002399 0.840841 -0.016091 -0.060574 11 H -0.000270 0.000018 -0.000189 -0.016091 0.836206 0.009115 12 B 0.009114 -0.060564 0.320896 -0.060574 0.009115 3.844690 Mulliken charges: 1 1 C -0.112712 2 C -0.108365 3 C -0.107585 4 C -0.107554 5 C -0.108369 6 H -0.026599 7 H -0.025993 8 H -0.041088 9 H -0.224676 10 H -0.041093 11 H -0.025991 12 B -0.069975 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139311 2 C -0.134359 3 C -0.148672 4 C -0.148648 5 C -0.134360 12 B -0.294651 APT charges: 1 1 C -0.261006 2 C 0.134481 3 C -0.220976 4 C -0.221012 5 C 0.134514 6 H -0.073017 7 H -0.095486 8 H -0.093332 9 H -0.278419 10 H -0.093335 11 H -0.095482 12 B 0.163070 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.334023 2 C 0.038995 3 C -0.314307 4 C -0.314348 5 C 0.039032 12 B -0.115349 Electronic spatial extent (au): = 498.8842 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -2.8466 Z= 0.0000 Tot= 2.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8528 YY= -49.9625 ZZ= -41.9733 XY= 0.0010 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4101 YY= -4.6996 ZZ= 3.2895 XY= 0.0010 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -28.3811 ZZZ= 0.0000 XYY= 0.0029 XXY= -4.6535 XXZ= 0.0001 XZZ= 0.0004 YZZ= -2.6202 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7454 YYYY= -431.1128 ZZZZ= -47.1658 XXXY= 0.0033 XXXZ= 0.0006 YYYX= 0.0084 YYYZ= -0.0008 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -124.8706 XXZZ= -70.9415 YYZZ= -73.2441 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0008 N-N= 1.883722732544D+02 E-N=-8.921761580070D+02 KE= 2.169334959633D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -9.983695 15.881613 2 O -9.983683 15.881911 3 O -9.974454 15.881900 4 O -9.945136 15.885088 5 O -9.945123 15.882379 6 O -6.473471 10.794146 7 O -0.604341 1.482623 8 O -0.519555 1.545411 9 O -0.460796 1.455985 10 O -0.366509 1.372200 11 O -0.321738 1.195467 12 O -0.289402 1.007831 13 O -0.209445 1.126259 14 O -0.203749 1.191393 15 O -0.189886 1.357007 16 O -0.168711 1.194168 17 O -0.132079 0.905959 18 O -0.091710 1.084275 19 O -0.083876 1.295992 20 O -0.034928 1.075197 21 O 0.010935 0.969944 22 V 0.214687 1.289217 23 V 0.232489 1.099866 24 V 0.268327 0.888387 25 V 0.315156 0.947958 26 V 0.335049 0.981589 27 V 0.352891 1.100957 28 V 0.357866 1.100642 29 V 0.370263 1.381859 30 V 0.410178 1.125607 31 V 0.452140 0.955004 32 V 0.489626 1.085159 33 V 0.509359 1.511818 34 V 0.516572 1.425230 35 V 0.612055 1.544360 36 V 0.617533 1.446634 37 V 0.679185 1.651834 38 V 0.690941 1.429071 39 V 0.738271 1.921862 40 V 0.760964 1.994281 41 V 0.788158 1.971508 42 V 0.802280 2.084177 43 V 0.804211 2.147558 44 V 0.817532 2.119328 45 V 0.826008 2.290673 46 V 0.837407 2.667750 47 V 0.856152 2.206516 48 V 0.868616 2.260634 49 V 0.936980 2.300731 50 V 0.989326 2.232221 51 V 1.006324 2.606672 52 V 1.011624 2.495731 53 V 1.032256 2.519623 54 V 1.034750 2.495655 55 V 1.055949 2.571091 56 V 1.113422 2.435636 57 V 1.134042 2.827613 58 V 1.163422 2.259242 59 V 1.188181 2.367790 60 V 1.266236 2.037573 61 V 1.282765 2.041400 62 V 1.306544 2.270134 63 V 1.394527 2.305793 64 V 1.397436 2.146217 65 V 1.409150 2.068012 66 V 1.488432 2.376621 67 V 1.559725 2.400136 68 V 1.583294 2.453343 69 V 1.617696 2.466622 70 V 1.622146 2.488249 71 V 1.637407 2.536629 72 V 1.755729 2.535059 73 V 1.846769 2.881972 74 V 1.867795 2.739685 75 V 2.003870 3.011900 76 V 2.069957 3.104719 77 V 2.072506 3.203725 78 V 2.089751 2.872072 79 V 2.116470 3.219888 80 V 2.117529 2.876465 81 V 2.152818 3.228647 82 V 2.186105 3.296714 83 V 2.203952 2.970465 84 V 2.281823 3.355521 85 V 2.363705 3.298331 86 V 2.456445 3.442778 87 V 2.481588 3.436797 88 V 2.503339 3.432988 89 V 2.520335 3.564130 90 V 2.529982 3.128734 91 V 2.536283 3.483214 92 V 2.588114 3.342586 93 V 2.592244 3.316430 94 V 2.603361 3.310771 95 V 2.666640 3.946190 96 V 2.668369 3.774250 97 V 2.676771 3.775295 98 V 2.738984 3.473711 99 V 2.748194 3.775930 100 V 2.779157 3.589422 101 V 2.810051 3.812763 102 V 2.880496 3.957289 103 V 2.919684 3.747003 104 V 2.930740 4.241249 105 V 3.133567 4.237257 106 V 3.194316 4.505643 107 V 3.242086 4.699904 108 V 3.316812 4.544695 109 V 3.414383 4.721896 110 V 3.422677 4.843772 111 V 3.509169 4.936097 112 V 3.620262 5.378472 113 V 3.662628 5.261460 114 V 3.868179 7.270510 115 V 4.075344 6.016693 116 V 4.383814 10.061706 117 V 4.417167 10.158304 118 V 4.610957 10.126577 119 V 4.681695 9.930695 120 V 4.951368 10.038047 Total kinetic energy from orbitals= 2.169334959633D+02 Exact polarizability: 83.379 0.000 86.199 0.000 0.000 26.847 Approx polarizability: 136.516 -0.001 142.510 0.000 0.000 40.291 ******************************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: Boratabenzene frequency Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99907 -9.82782 2 C 1 S Val( 2S) 0.94728 0.04222 3 C 1 S Ryd( 3S) 0.00059 1.30839 4 C 1 S Ryd( 4S) 0.00004 4.34153 5 C 1 px Val( 2p) 1.07119 0.16908 6 C 1 px Ryd( 3p) 0.00441 0.88765 7 C 1 py Val( 2p) 1.16259 0.15611 8 C 1 py Ryd( 3p) 0.00431 1.31009 9 C 1 pz Val( 2p) 1.14587 0.09998 10 C 1 pz Ryd( 3p) 0.00209 0.81847 11 C 1 dxy Ryd( 3d) 0.00057 2.64897 12 C 1 dxz Ryd( 3d) 0.00052 2.15626 13 C 1 dyz Ryd( 3d) 0.00016 2.11153 14 C 1 dx2y2 Ryd( 3d) 0.00077 2.78211 15 C 1 dz2 Ryd( 3d) 0.00037 2.53530 16 C 2 S Cor( 1S) 1.99910 -9.83436 17 C 2 S Val( 2S) 0.94985 0.04276 18 C 2 S Ryd( 3S) 0.00058 1.38020 19 C 2 S Ryd( 4S) 0.00004 4.23490 20 C 2 px Val( 2p) 1.12954 0.16052 21 C 2 px Ryd( 3p) 0.00524 1.14782 22 C 2 py Val( 2p) 1.11631 0.16483 23 C 2 py Ryd( 3p) 0.00454 1.01579 24 C 2 pz Val( 2p) 1.04151 0.10335 25 C 2 pz Ryd( 3p) 0.00091 0.81630 26 C 2 dxy Ryd( 3d) 0.00097 2.76999 27 C 2 dxz Ryd( 3d) 0.00029 2.11514 28 C 2 dyz Ryd( 3d) 0.00065 2.14749 29 C 2 dx2y2 Ryd( 3d) 0.00054 2.66448 30 C 2 dz2 Ryd( 3d) 0.00036 2.54255 31 C 3 S Cor( 1S) 1.99901 -9.79383 32 C 3 S Val( 2S) 1.04974 0.00468 33 C 3 S Ryd( 3S) 0.00099 1.34722 34 C 3 S Ryd( 4S) 0.00002 4.55839 35 C 3 px Val( 2p) 1.28828 0.13835 36 C 3 px Ryd( 3p) 0.00476 1.33870 37 C 3 py Val( 2p) 1.14501 0.16501 38 C 3 py Ryd( 3p) 0.00336 1.00754 39 C 3 pz Val( 2p) 1.09406 0.11695 40 C 3 pz Ryd( 3p) 0.00077 0.85682 41 C 3 dxy Ryd( 3d) 0.00038 2.68964 42 C 3 dxz Ryd( 3d) 0.00006 2.13391 43 C 3 dyz Ryd( 3d) 0.00039 2.16632 44 C 3 dx2y2 Ryd( 3d) 0.00071 2.75228 45 C 3 dz2 Ryd( 3d) 0.00035 2.53016 46 C 4 S Cor( 1S) 1.99901 -9.79382 47 C 4 S Val( 2S) 1.04974 0.00468 48 C 4 S Ryd( 3S) 0.00099 1.34727 49 C 4 S Ryd( 4S) 0.00002 4.55843 50 C 4 px Val( 2p) 1.28826 0.13836 51 C 4 px Ryd( 3p) 0.00476 1.33879 52 C 4 py Val( 2p) 1.14504 0.16499 53 C 4 py Ryd( 3p) 0.00336 1.00749 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) 0.00038 2.68955 57 C 4 dxz Ryd( 3d) 0.00006 2.13394 58 C 4 dyz Ryd( 3d) 0.00039 2.16632 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.75241 60 C 4 dz2 Ryd( 3d) 0.00035 2.53019 61 C 5 S Cor( 1S) 1.99910 -9.83436 62 C 5 S Val( 2S) 0.94984 0.04276 63 C 5 S Ryd( 3S) 0.00058 1.38018 64 C 5 S Ryd( 4S) 0.00004 4.23492 65 C 5 px Val( 2p) 1.12953 0.16052 66 C 5 px Ryd( 3p) 0.00524 1.14774 67 C 5 py Val( 2p) 1.11631 0.16484 68 C 5 py Ryd( 3p) 0.00454 1.01587 69 C 5 pz Val( 2p) 1.04150 0.10335 70 C 5 pz Ryd( 3p) 0.00091 0.81630 71 C 5 dxy Ryd( 3d) 0.00097 2.77003 72 C 5 dxz Ryd( 3d) 0.00029 2.11517 73 C 5 dyz Ryd( 3d) 0.00065 2.14746 74 C 5 dx2y2 Ryd( 3d) 0.00054 2.66443 75 C 5 dz2 Ryd( 3d) 0.00036 2.54255 76 H 6 S Val( 1S) 0.81237 0.24689 77 H 6 S Ryd( 2S) 0.00131 0.75063 78 H 6 px Ryd( 2p) 0.00008 2.71347 79 H 6 py Ryd( 2p) 0.00040 3.19822 80 H 6 pz Ryd( 2p) 0.00021 2.41603 81 H 7 S Val( 1S) 0.81832 0.24465 82 H 7 S Ryd( 2S) 0.00197 0.76077 83 H 7 px Ryd( 2p) 0.00033 3.04799 84 H 7 py Ryd( 2p) 0.00017 2.85354 85 H 7 pz Ryd( 2p) 0.00017 2.41162 86 H 8 S Val( 1S) 0.81402 0.26572 87 H 8 S Ryd( 2S) 0.00143 0.79853 88 H 8 px Ryd( 2p) 0.00037 3.11512 89 H 8 py Ryd( 2p) 0.00020 2.75378 90 H 8 pz Ryd( 2p) 0.00019 2.42934 91 H 9 S Val( 1S) 1.09588 0.20762 92 H 9 S Ryd( 2S) 0.00012 0.93806 93 H 9 px Ryd( 2p) 0.00001 2.60789 94 H 9 py Ryd( 2p) 0.00037 3.12610 95 H 9 pz Ryd( 2p) 0.00004 2.43482 96 H 10 S Val( 1S) 0.81402 0.26572 97 H 10 S Ryd( 2S) 0.00143 0.79854 98 H 10 px Ryd( 2p) 0.00037 3.11526 99 H 10 py Ryd( 2p) 0.00020 2.75363 100 H 10 pz Ryd( 2p) 0.00019 2.42934 101 H 11 S Val( 1S) 0.81832 0.24466 102 H 11 S Ryd( 2S) 0.00197 0.76078 103 H 11 px Ryd( 2p) 0.00033 3.04790 104 H 11 py Ryd( 2p) 0.00017 2.85363 105 H 11 pz Ryd( 2p) 0.00017 2.41162 106 B 12 S Cor( 1S) 1.99906 -6.36916 107 B 12 S Val( 2S) 0.67830 0.28722 108 B 12 S Ryd( 3S) 0.00040 1.21174 109 B 12 S Ryd( 4S) 0.00020 3.14045 110 B 12 px Val( 2p) 0.69915 0.36611 111 B 12 px Ryd( 3p) 0.00376 0.66672 112 B 12 py Val( 2p) 0.83955 0.39680 113 B 12 py Ryd( 3p) 0.00308 0.81565 114 B 12 pz Val( 2p) 0.57076 0.23029 115 B 12 pz Ryd( 3p) 0.00183 0.68194 116 B 12 dxy Ryd( 3d) 0.00082 2.22941 117 B 12 dxz Ryd( 3d) 0.00022 1.75823 118 B 12 dyz Ryd( 3d) 0.00026 1.72024 119 B 12 dx2y2 Ryd( 3d) 0.00070 2.32814 120 B 12 dz2 Ryd( 3d) 0.00033 2.07464 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.33984 1.99907 4.32693 0.01384 6.33984 C 2 -0.25043 1.99910 4.23721 0.01412 6.25043 C 3 -0.58789 1.99901 4.57710 0.01178 6.58789 C 4 -0.58795 1.99901 4.57716 0.01178 6.58795 C 5 -0.25041 1.99910 4.23719 0.01412 6.25041 H 6 0.18564 0.00000 0.81237 0.00200 0.81436 H 7 0.17906 0.00000 0.81832 0.00262 0.82094 H 8 0.18380 0.00000 0.81402 0.00218 0.81620 H 9 -0.09642 0.00000 1.09588 0.00054 1.09642 H 10 0.18380 0.00000 0.81402 0.00218 0.81620 H 11 0.17906 0.00000 0.81832 0.00262 0.82094 B 12 0.20159 1.99906 2.78775 0.01160 4.79841 ======================================================================= * Total * -1.00000 11.99436 29.91625 0.08939 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91625 ( 99.7208% 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( 3.38)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 39.10591 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 40.45418 1.54582 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 40.45418 1.54582 6 14 0 1 1 3 0.40 9(1) 1.60 40.45418 1.54582 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 40.45418 1.54582 6 14 0 1 1 3 0.40 13(1) 1.50 40.45418 1.54582 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 40.45418 1.54582 6 14 0 1 1 3 0.40 17(1) 1.70 40.45418 1.54582 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 28.45980 ( 94.866% of 30) ================== ============================ Total Lewis 40.45418 ( 96.319% of 42) ----------------------------------------------------- Valence non-Lewis 1.48661 ( 3.540% of 42) Rydberg non-Lewis 0.05921 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54582 ( 3.681% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97970) BD ( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.7062 0.0327 0.3754 -0.0141 0.0000 0.0000 0.0137 0.0000 0.0000 0.0078 -0.0107 ( 49.96%) 0.7068* C 2 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 -0.6874 -0.0034 -0.4134 -0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 0.0081 -0.0107 2. (1.97971) BD ( 1) C 1 - C 5 ( 50.04%) 0.7074* C 1 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7063 -0.0327 0.3752 -0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 ( 49.96%) 0.7068* C 5 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.6875 0.0034 -0.4133 -0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0081 -0.0107 3. (1.98507) BD ( 1) C 1 - H 6 ( 59.44%) 0.7710* C 1 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) 0.0004 -0.5311 -0.0116 0.0020 -0.0001 0.0000 0.8469 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.0110 ( 40.56%) 0.6369* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 -0.0217 0.0000 4. (1.98270) BD ( 1) C 2 - C 3 ( 50.77%) 0.7125* C 2 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0573 0.0311 0.7869 0.0164 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0150 -0.0098 ( 49.23%) 0.7017* C 3 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 -0.0025 0.0269 -0.8201 -0.0353 -0.0001 0.0000 -0.0006 0.0000 0.0000 -0.0173 -0.0123 5. (1.76867) BD ( 2) C 2 - C 3 ( 48.13%) 0.6938* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0214 0.0000 -0.0031 0.0171 0.0000 0.0000 ( 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 0.0000 0.0000 -0.0001 0.0000 0.9998 -0.0054 0.0000 -0.0016 -0.0185 0.0000 0.0000 6. (1.98570) BD ( 1) C 2 - H 7 ( 59.32%) 0.7702* C 2 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) -0.0003 0.5182 0.0133 -0.0012 0.7228 -0.0089 -0.4562 0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0069 -0.0111 ( 40.68%) 0.6378* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 -0.0187 0.0116 0.0000 7. (1.98420) BD ( 1) C 3 - H 8 ( 59.41%) 0.7708* C 3 s( 25.39%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0051 -0.0025 0.7906 -0.0003 0.3471 0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 0.0149 -0.0119 ( 40.59%) 0.6371* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 -0.0192 -0.0100 0.0000 8. (1.96996) BD ( 1) C 3 - B 12 ( 66.70%) 0.8167* C 3 s( 42.03%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 -0.6481 -0.0158 -0.0012 0.6117 -0.0293 -0.4522 -0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0057 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 -0.7057 -0.0393 0.4070 -0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 -0.0082 0.0133 9. (1.98270) 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 0.5697 -0.0200 0.0010 0.0027 -0.0269 -0.8202 -0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0173 -0.0123 ( 50.77%) 0.7125* C 5 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.0575 -0.0311 0.7869 0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0150 -0.0098 10. (1.76861) BD ( 2) C 4 - C 5 ( 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 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0016 -0.0185 0.0000 0.0000 ( 48.13%) 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 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0214 0.0000 0.0031 0.0171 0.0000 0.0000 11. (1.98420) BD ( 1) C 4 - H 10 ( 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 -0.7907 0.0003 0.3469 0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 0.0150 -0.0119 ( 40.59%) 0.6371* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0192 -0.0100 0.0000 12. (1.96997) BD ( 1) C 4 - B 12 ( 66.70%) 0.8167* C 4 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 0.6482 0.0158 0.0012 0.6115 -0.0293 0.4524 0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 0.0041 -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 -0.7056 -0.0393 -0.4071 0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 0.0082 -0.0133 13. (1.98570) BD ( 1) C 5 - H 11 ( 59.32%) 0.7702* C 5 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0003 -0.5182 -0.0133 0.0012 0.7227 -0.0089 0.4563 -0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0069 0.0111 ( 40.68%) 0.6378* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 -0.0187 -0.0116 0.0000 14. (1.98604) BD ( 1) H 9 - B 12 ( 55.09%) 0.7422* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 -0.0180 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 -0.0001 0.0000 0.8172 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 -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 0.0000 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 0.0002 0.0000 -0.0001 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 0.0002 0.0000 0.0002 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 -0.0002 0.0000 0.0002 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 -0.0001 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 0.0000 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 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0282 0.0000 0.0000 0.0088 0.0000 0.0000 22. (0.57262) 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 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0535 0.0000 0.0000 -0.0199 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 -0.0033 0.0032 0.0000 -0.0002 0.0219 0.9642 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.2617 -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 0.0001 0.0000 -0.0429 0.9879 0.0000 0.0002 0.0000 -0.0001 -0.1488 0.0000 0.0000 0.0000 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 0.0001 0.0000 0.0000 0.0252 0.9689 0.0000 0.0000 0.2460 0.0000 0.0000 26. (0.00052) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0001 -0.0001 0.0000 27. (0.00036) RY*( 5) C 1 s( 98.76%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1205 0.0000 0.0000 0.0165 -0.0262 0.0000 0.0000 0.0000 0.0005 0.0000 -0.1016 -0.0338 28. (0.00012) RY*( 6) C 1 s( 0.00%)p 1.00( 2.25%)d43.41( 97.75%) 0.0000 0.0000 0.0000 -0.0001 -0.0261 0.1478 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 -0.0002 0.0000 29. (0.00005) RY*( 7) C 1 s( 58.42%)p 0.00( 0.07%)d 0.71( 41.51%) 30. (0.00001) RY*( 8) C 1 s( 2.91%)p 2.33( 6.78%)d31.06( 90.31%) 31. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 6.06%)d15.50( 93.94%) 32. (0.00001) RY*(10) C 1 s( 39.93%)p 0.00( 0.08%)d 1.50( 59.99%) 33. (0.00520) RY*( 1) C 2 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 -0.0190 -0.8879 0.0212 0.3605 0.0000 -0.0001 -0.2691 0.0000 0.0000 0.0810 -0.0400 34. (0.00313) RY*( 2) C 2 s( 0.17%)p99.99( 97.82%)d11.52( 2.00%) 0.0000 0.0010 0.0405 -0.0099 0.0253 -0.3689 0.0292 -0.9169 0.0000 0.0000 -0.0511 0.0000 0.0000 -0.1320 0.0024 35. (0.00097) RY*( 3) C 2 s( 0.00%)p 1.00( 2.46%)d39.60( 97.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.1561 0.0000 0.4821 0.8619 0.0000 0.0000 36. (0.00045) RY*( 4) C 2 s( 0.00%)p 1.00( 87.16%)d 0.15( 12.84%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0144 -0.9335 -0.0001 0.2127 -0.2883 0.0000 -0.0001 37. (0.00030) RY*( 5) C 2 s( 86.25%)p 0.01( 1.02%)d 0.15( 12.73%) 0.0000 0.0021 0.9225 0.1071 -0.0215 0.0861 0.0025 0.0479 0.0000 0.0001 -0.3038 -0.0001 0.0001 -0.1836 0.0363 38. (0.00013) RY*( 6) C 2 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0035 0.3304 0.0428 0.0101 -0.1203 0.0206 -0.0766 0.0000 0.0000 0.5101 0.0000 -0.0001 0.7768 0.0668 39. (0.00005) RY*( 7) C 2 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 40. (0.00001) RY*( 8) C 2 s( 2.31%)p 3.10( 7.17%)d39.12( 90.52%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 10.40%)d 8.61( 89.60%) 42. (0.00001) RY*(10) C 2 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.58%) 43. (0.00345) RY*( 1) C 3 s( 0.48%)p99.99( 94.04%)d11.35( 5.48%) 0.0000 -0.0331 0.0610 0.0030 0.0221 0.9659 0.0123 -0.0829 0.0000 0.0000 -0.2205 0.0000 0.0000 -0.0770 0.0160 44. (0.00206) RY*( 2) C 3 s( 1.83%)p52.13( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1315 -0.0302 0.0033 0.0496 -0.0342 0.9742 0.0000 0.0000 -0.0598 0.0000 0.0000 -0.1594 0.0053 45. (0.00089) RY*( 3) C 3 s( 0.00%)p 1.00( 70.06%)d 0.43( 29.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8370 0.0000 0.1121 -0.5356 0.0000 0.0000 46. (0.00017) RY*( 4) C 3 s( 88.52%)p 0.01( 0.64%)d 0.12( 10.84%) 0.0000 0.0008 0.9310 -0.1359 0.0072 -0.0037 -0.0234 -0.0763 0.0000 0.0001 0.1678 -0.0001 0.0001 0.2651 -0.0999 47. (0.00006) RY*( 5) C 3 s( 0.00%)p 1.00( 15.96%)d 5.27( 84.04%) 48. (0.00006) RY*( 6) C 3 s( 1.04%)p 1.45( 1.50%)d94.11( 97.46%) 49. (0.00001) RY*( 7) C 3 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 50. (0.00001) RY*( 8) C 3 s( 1.44%)p 0.11( 0.15%)d68.11( 98.40%) 51. (0.00001) RY*( 9) C 3 s( 7.03%)p 1.19( 8.36%)d12.04( 84.61%) 52. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 14.02%)d 6.14( 85.98%) 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 -0.0221 -0.9658 0.0123 -0.0832 0.0000 0.0000 0.2204 0.0000 0.0000 -0.0771 0.0160 54. (0.00206) RY*( 2) C 4 s( 1.83%)p52.16( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1314 -0.0302 -0.0033 -0.0499 -0.0342 0.9742 0.0000 0.0000 0.0598 0.0000 0.0000 -0.1595 0.0053 55. (0.00089) RY*( 3) C 4 s( 0.00%)p 1.00( 70.06%)d 0.43( 29.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8370 0.0000 -0.1119 -0.5356 0.0000 0.0000 56. (0.00017) RY*( 4) C 4 s( 88.52%)p 0.01( 0.64%)d 0.12( 10.83%) 0.0000 0.0008 0.9310 -0.1359 -0.0072 0.0038 -0.0233 -0.0763 0.0000 -0.0001 -0.1679 0.0000 0.0000 0.2649 -0.1000 57. (0.00006) RY*( 5) C 4 s( 0.00%)p 1.00( 15.96%)d 5.27( 84.04%) 58. (0.00006) RY*( 6) C 4 s( 1.03%)p 1.46( 1.50%)d94.71( 97.47%) 59. (0.00001) RY*( 7) C 4 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 60. (0.00001) RY*( 8) C 4 s( 1.44%)p 0.11( 0.15%)d68.10( 98.40%) 61. (0.00001) RY*( 9) C 4 s( 7.03%)p 1.19( 8.36%)d12.04( 84.61%) 62. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 63. (0.00520) RY*( 1) C 5 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 0.0190 0.8879 0.0213 0.3605 0.0000 0.0000 0.2691 0.0000 0.0000 0.0808 -0.0400 64. (0.00313) RY*( 2) C 5 s( 0.17%)p99.99( 97.82%)d11.57( 2.00%) 0.0000 0.0010 0.0404 -0.0099 -0.0253 0.3690 0.0292 -0.9168 0.0000 0.0001 0.0509 0.0000 0.0000 -0.1320 0.0024 65. (0.00097) RY*( 3) C 5 s( 0.00%)p 1.00( 2.46%)d39.63( 97.54%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.1560 0.0000 -0.4823 0.8618 -0.0001 0.0000 66. (0.00045) RY*( 4) C 5 s( 0.00%)p 1.00( 87.16%)d 0.15( 12.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0144 0.9335 0.0001 0.2127 0.2883 0.0000 -0.0001 67. (0.00030) RY*( 5) C 5 s( 86.25%)p 0.01( 1.02%)d 0.15( 12.74%) 0.0000 0.0021 0.9225 0.1071 0.0215 -0.0860 0.0025 0.0478 0.0000 0.0000 0.3037 -0.0001 0.0000 -0.1838 0.0363 68. (0.00013) RY*( 6) C 5 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0035 0.3304 0.0429 -0.0102 0.1203 0.0206 -0.0766 0.0000 0.0000 -0.5097 0.0000 0.0001 0.7771 0.0668 69. (0.00005) RY*( 7) C 5 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 70. (0.00001) RY*( 8) C 5 s( 2.31%)p 3.10( 7.17%)d39.13( 90.52%) 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( 35.36%)p 0.00( 0.07%)d 1.83( 64.58%) 73. (0.00131) RY*( 1) H 6 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 0.0207 0.0000 74. (0.00021) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 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. (0.00197) RY*( 1) H 7 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 -0.0038 0.0144 0.0000 78. (0.00017) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 79. (0.00007) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 80. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 81. (0.00144) RY*( 1) H 8 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 -0.0789 0.0313 0.0000 82. (0.00019) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 -0.0003 1.0000 83. (0.00016) RY*( 3) H 8 s( 0.43%)p99.99( 99.57%) 0.0006 0.0658 0.4856 -0.8717 -0.0003 84. (0.00001) RY*( 4) H 8 s( 0.33%)p99.99( 99.67%) 85. (0.00012) RY*( 1) H 9 s( 99.91%)p 0.00( 0.09%) -0.0007 0.9995 0.0001 -0.0308 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( 0.13%)p99.99( 99.87%) 88. (0.00001) RY*( 4) H 9 s( 0.00%)p 1.00(100.00%) 89. (0.00144) RY*( 1) H 10 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 0.0789 0.0313 0.0000 90. (0.00019) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0002 1.0000 91. (0.00016) RY*( 3) H 10 s( 0.43%)p99.99( 99.57%) 0.0006 0.0658 -0.4853 -0.8719 0.0002 92. (0.00001) RY*( 4) H 10 s( 0.33%)p99.99( 99.67%) 93. (0.00197) RY*( 1) H 11 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0038 0.0144 0.0000 94. (0.00017) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 95. (0.00007) RY*( 3) H 11 s( 0.01%)p 1.00( 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 0.0556 0.0000 0.0000 0.0132 0.9515 0.0000 0.0000 0.0001 0.0000 0.0000 0.2444 0.0375 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 -0.0536 0.9968 0.0000 0.0000 0.0000 0.0001 0.0598 0.0000 0.0000 -0.0001 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 0.9121 0.3194 0.0000 0.0000 -0.0133 -0.1278 0.0000 -0.0001 -0.0001 0.0003 0.0000 -0.2226 0.0042 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 85.74%)d 0.17( 14.26%) 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0420 0.9250 0.0001 0.0000 -0.3776 0.0000 0.0000 101. (0.00022) RY*( 5) B 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 102. (0.00013) RY*( 6) B 12 s( 94.15%)p 0.00( 0.02%)d 0.06( 5.83%) 0.0000 0.0024 -0.3184 0.9166 0.0000 0.0000 0.0113 -0.0103 0.0000 0.0000 0.0002 -0.0001 0.0000 0.0202 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%)d27.25( 89.70%) 105. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 14.30%)d 5.99( 85.70%) 106. (0.00001) RY*(10) B 12 s( 5.88%)p 0.14( 0.83%)d15.87( 93.29%) 107. (0.01838) BD*( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 -0.7062 -0.0327 -0.3754 0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 -0.0078 0.0107 ( 50.04%) -0.7074* C 2 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0001 -0.5958 0.0075 -0.0006 0.6874 0.0034 0.4134 0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 -0.0081 0.0107 108. (0.01838) BD*( 1) C 1 - C 5 ( 49.96%) 0.7068* C 1 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 0.7063 0.0327 -0.3752 0.0141 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0078 0.0107 ( 50.04%) -0.7074* C 5 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) 0.0001 -0.5958 0.0075 -0.0006 -0.6875 -0.0034 0.4133 0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 -0.0081 0.0107 109. (0.01273) BD*( 1) C 1 - H 6 ( 40.56%) 0.6369* C 1 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) -0.0004 0.5311 0.0116 -0.0020 0.0001 0.0000 -0.8469 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0110 ( 59.44%) -0.7710* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 0.0217 0.0000 110. (0.01822) BD*( 1) C 2 - C 3 ( 49.23%) 0.7017* C 2 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 -0.0573 -0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0150 0.0098 ( 50.77%) -0.7125* C 3 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 -0.5697 0.0200 -0.0010 0.0025 -0.0269 0.8201 0.0353 0.0001 0.0000 0.0006 0.0000 0.0000 0.0173 0.0123 111. (0.36762) BD*( 2) C 2 - C 3 ( 51.87%) 0.7202* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0214 0.0000 -0.0031 0.0171 0.0000 0.0000 ( 48.13%) -0.6938* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9998 -0.0054 0.0000 -0.0016 -0.0185 0.0000 0.0000 112. (0.01840) BD*( 1) C 2 - H 7 ( 40.68%) 0.6378* C 2 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0003 -0.5182 -0.0133 0.0012 -0.7228 0.0089 0.4562 -0.0100 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0069 0.0111 ( 59.32%) -0.7702* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0187 -0.0116 0.0000 113. (0.01521) BD*( 1) C 3 - H 8 ( 40.59%) 0.6371* C 3 s( 25.39%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0051 0.0025 -0.7906 0.0003 -0.3471 -0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 -0.0149 0.0119 ( 59.41%) -0.7708* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0192 0.0100 0.0000 114. (0.01031) BD*( 1) C 3 - B 12 ( 33.30%) 0.5771* C 3 s( 42.03%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 0.6481 0.0158 0.0012 -0.6117 0.0293 0.4522 0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0041 -0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.53%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 0.7057 0.0393 -0.4070 0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0082 -0.0133 115. (0.01822) 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 0.5697 -0.0200 0.0010 0.0027 -0.0269 -0.8202 -0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0173 -0.0123 ( 49.23%) -0.7017* C 5 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.0575 -0.0311 0.7869 0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0150 -0.0098 116. (0.36771) BD*( 2) C 4 - C 5 ( 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 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0054 0.0000 -0.0016 0.0185 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 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0214 0.0000 -0.0031 -0.0171 0.0000 0.0000 117. (0.01521) BD*( 1) C 4 - H 10 ( 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 0.7907 -0.0003 -0.3469 -0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 -0.0150 0.0119 ( 59.41%) -0.7708* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 -0.0192 0.0100 0.0000 118. (0.01031) BD*( 1) C 4 - B 12 ( 33.30%) 0.5771* C 4 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 -0.6482 -0.0158 -0.0012 -0.6115 0.0293 -0.4524 -0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0041 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 0.7056 0.0393 0.4071 -0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 -0.0082 0.0133 119. (0.01839) BD*( 1) C 5 - H 11 ( 40.68%) 0.6378* C 5 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) -0.0003 0.5182 0.0133 -0.0012 -0.7227 0.0089 -0.4563 0.0100 0.0000 0.0000 0.0177 0.0000 0.0000 0.0069 -0.0111 ( 59.32%) -0.7702* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0187 0.0116 0.0000 120. (0.00490) BD*( 1) H 9 - B 12 ( 44.91%) 0.6702* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0001 0.0000 0.0180 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 0.0001 0.0000 -0.8172 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 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 29.8 90.0 26.1 3.7 90.0 212.8 3.1 2. BD ( 1) C 1 - C 5 90.0 150.2 90.0 154.0 3.7 90.0 327.2 3.1 4. BD ( 1) C 2 - C 3 90.0 87.6 90.0 83.7 3.9 90.0 271.6 4.0 5. BD ( 2) C 2 - C 3 90.0 87.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - B 12 90.0 147.6 90.0 141.6 5.9 90.0 331.9 4.4 9. BD ( 1) C 4 - C 5 90.0 272.4 90.0 268.4 4.0 90.0 96.3 3.9 10. BD ( 2) C 4 - C 5 90.0 272.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 4 - B 12 90.0 32.5 90.0 38.4 5.9 90.0 208.1 4.4 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 87.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 272.4 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 2.89 1.25 0.054 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 1.18 1.12 0.032 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 3.21 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 1.97 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 2.89 1.25 0.054 2. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - H 6 1.18 1.12 0.032 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 1.08 1.74 0.039 3. BD ( 1) C 1 - H 6 / 63. RY*( 1) C 5 1.08 1.74 0.039 3. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 2 0.64 1.10 0.024 3. BD ( 1) C 1 - H 6 /108. BD*( 1) C 1 - C 5 0.64 1.10 0.024 3. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 3.37 1.12 0.055 3. BD ( 1) C 1 - H 6 /115. BD*( 1) C 4 - C 5 3.37 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 1.32 1.11 0.034 4. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - H 8 0.88 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 37.20 0.13 0.083 5. BD ( 2) C 2 - C 3 / 22. LP*( 1) B 12 24.27 0.25 0.077 5. BD ( 2) C 2 - C 3 / 25. RY*( 3) C 1 1.40 0.91 0.034 5. BD ( 2) C 2 - C 3 /100. RY*( 4) B 12 0.87 0.85 0.026 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 1.09 0.057 6. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.61 1.12 0.023 6. BD ( 1) C 2 - H 7 /114. BD*( 1) C 3 - B 12 2.74 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 4.47 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 1.32 1.03 0.033 7. BD ( 1) C 3 - H 8 /118. BD*( 1) C 4 - B 12 0.94 1.03 0.028 8. BD ( 1) C 3 - B 12 / 33. RY*( 1) C 2 1.19 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 4.66 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 1.94 0.98 0.039 8. BD ( 1) C 3 - B 12 /117. BD*( 1) C 4 - H 10 3.12 0.98 0.050 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 0.88 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 1.32 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 37.21 0.13 0.083 10. BD ( 2) C 4 - C 5 / 22. LP*( 1) B 12 24.28 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 0.87 0.85 0.026 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 4.47 1.07 0.062 11. BD ( 1) C 4 - H 10 /114. BD*( 1) C 3 - B 12 0.94 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 1.32 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 1.19 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 3.12 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 4.66 1.12 0.065 12. BD ( 1) C 4 - B 12 /117. BD*( 1) C 4 - H 10 1.94 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 1.09 0.057 13. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.61 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 0.82 1.64 0.033 14. BD ( 1) H 9 - B 12 / 53. RY*( 1) C 4 0.82 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 11.24 0.075 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 11.24 0.075 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 0.074 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 0.074 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 2.08 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 0.55 10.49 0.068 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 2.01 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 10.57 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 0.97 10.54 0.091 18. CR ( 1) C 4 / 64. RY*( 2) C 5 2.01 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 10.57 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 2.08 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 0.55 10.49 0.068 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 0.95 7.17 0.074 20. CR ( 1) B 12 /113. BD*( 1) C 3 - H 8 1.27 7.03 0.085 20. CR ( 1) B 12 /115. BD*( 1) C 4 - C 5 0.95 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 0.053 21. LP ( 1) C 1 / 36. RY*( 4) C 2 1.33 0.86 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 1.33 0.86 0.040 21. LP ( 1) C 1 /111. BD*( 2) C 2 - C 3 71.50 0.15 0.106 21. LP ( 1) C 1 /116. BD*( 2) C 4 - C 5 71.52 0.15 0.106 22. LP*( 1) B 12 / 47. RY*( 5) 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 3.37 0.60 0.075 22. LP*( 1) B 12 /111. BD*( 2) C 2 - C 3 174.90 0.02 0.086 22. LP*( 1) B 12 /116. BD*( 2) C 4 - C 5 175.02 0.02 0.086 111. BD*( 2) C 2 - C 3 / 36. RY*( 4) C 2 2.42 0.71 0.086 111. BD*( 2) C 2 - C 3 / 45. RY*( 3) C 3 2.00 0.99 0.093 116. BD*( 2) C 4 - C 5 / 55. RY*( 3) C 4 2.00 0.99 0.093 116. BD*( 2) C 4 - C 5 / 66. RY*( 4) C 5 2.42 0.71 0.086 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 110(g),108(g),119(v),113(v) 64(v),43(v),109(g),112(g) 2. BD ( 1) C 1 - C 5 1.97971 -0.46977 115(g),107(g),112(v),117(v) 34(v),53(v),109(g),119(g) 3. BD ( 1) C 1 - H 6 1.98507 -0.31743 115(v),110(v),63(v),33(v) 108(g),107(g) 4. BD ( 1) C 2 - C 3 1.98270 -0.46496 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 1.76867 -0.02907 21(v),22(v),25(v),100(v) 111(g) 6. BD ( 1) C 2 - H 7 1.98570 -0.31413 108(v),114(v),23(v),43(v) 110(g) 7. BD ( 1) C 3 - H 8 1.98420 -0.28849 107(v),114(g),33(v),118(v) 97(v),110(g) 8. BD ( 1) C 3 - B 12 1.96996 -0.31775 110(g),112(v),117(v),113(g) 34(v),33(v),81(v),54(v) 118(g) 9. BD ( 1) C 4 - C 5 1.98270 -0.46493 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 1.76861 -0.02906 21(v),22(v),25(v),100(v) 116(g) 11. BD ( 1) C 4 - H 10 1.98420 -0.28848 108(v),118(g),63(v),114(v) 97(v),115(g) 12. BD ( 1) C 4 - B 12 1.96997 -0.31780 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 1.98570 -0.31413 107(v),118(v),23(v),53(v) 115(g) 14. BD ( 1) H 9 - B 12 1.98604 -0.17253 115(v),110(v),53(v),43(v) 15. CR ( 1) C 1 1.99907 -9.82827 64(v),34(v),115(v),110(v) 119(v),112(v),37(v),67(v) 63(v),33(v) 16. CR ( 1) C 2 1.99910 -9.83479 44(v),24(v),114(v),109(v) 108(v),113(v) 17. CR ( 1) C 3 1.99902 -9.79409 34(v),98(v),114(g),107(v) 112(v),97(v) 18. CR ( 1) C 4 1.99902 -9.79408 64(v),98(v),118(g),108(v) 119(v),97(v) 19. CR ( 1) C 5 1.99910 -9.83479 54(v),24(v),118(v),109(v) 107(v),117(v) 20. CR ( 1) B 12 1.99907 -6.36942 117(v),113(v),115(v),110(v) 53(v),43(v) 21. LP ( 1) C 1 1.14687 0.09689 116(v),111(v),25(g),66(v) 36(v),35(v),65(v) 22. LP*( 1) B 12 0.57262 0.22267 116(v),111(v),100(g),57(v) 47(v) 23. RY*( 1) C 1 0.00435 1.45200 24. RY*( 2) C 1 0.00250 0.91424 25. RY*( 3) C 1 0.00126 0.88094 26. RY*( 4) C 1 0.00052 2.15626 27. RY*( 5) C 1 0.00036 1.23260 28. RY*( 6) C 1 0.00012 2.60789 29. RY*( 7) C 1 0.00005 3.75939 30. RY*( 8) C 1 0.00001 2.64335 31. RY*( 9) C 1 0.00000 2.05216 32. RY*( 10) C 1 0.00001 3.18460 33. RY*( 1) C 2 0.00520 1.41811 34. RY*( 2) C 2 0.00313 0.93065 35. RY*( 3) C 2 0.00097 2.12653 36. RY*( 4) C 2 0.00045 0.96101 37. RY*( 5) C 2 0.00030 1.40693 38. RY*( 6) C 2 0.00013 2.44288 39. RY*( 7) C 2 0.00005 3.88149 40. RY*( 8) C 2 0.00001 2.59362 41. RY*( 9) C 2 0.00000 1.99318 42. RY*( 10) C 2 0.00001 3.06292 43. RY*( 1) C 3 0.00345 1.46924 44. RY*( 2) C 3 0.00206 1.07485 45. RY*( 3) C 3 0.00089 1.23521 46. RY*( 4) C 3 0.00017 1.62268 47. RY*( 5) C 3 0.00006 1.93662 48. RY*( 6) C 3 0.00006 2.61639 49. RY*( 7) C 3 0.00001 4.46443 50. RY*( 8) C 3 0.00001 2.47184 51. RY*( 9) C 3 0.00001 2.49207 52. RY*( 10) C 3 0.00000 1.98521 53. RY*( 1) C 4 0.00345 1.46924 54. RY*( 2) C 4 0.00206 1.07492 55. RY*( 3) C 4 0.00089 1.23524 56. RY*( 4) C 4 0.00017 1.62261 57. RY*( 5) C 4 0.00006 1.93664 58. RY*( 6) C 4 0.00006 2.61650 59. RY*( 7) C 4 0.00001 4.46448 60. RY*( 8) C 4 0.00001 2.47190 61. RY*( 9) C 4 0.00001 2.49205 62. RY*( 10) C 4 0.00000 1.98519 63. RY*( 1) C 5 0.00520 1.41806 64. RY*( 2) C 5 0.00313 0.93066 65. RY*( 3) C 5 0.00097 2.12656 66. RY*( 4) C 5 0.00045 0.96098 67. RY*( 5) C 5 0.00030 1.40692 68. RY*( 6) C 5 0.00013 2.44283 69. RY*( 7) C 5 0.00005 3.88155 70. RY*( 8) C 5 0.00001 2.59368 71. RY*( 9) C 5 0.00000 1.99318 72. RY*( 10) C 5 0.00001 3.06291 73. RY*( 1) H 6 0.00131 0.75717 74. RY*( 2) H 6 0.00021 2.41603 75. RY*( 3) H 6 0.00008 2.71347 76. RY*( 4) H 6 0.00001 3.18625 77. RY*( 1) H 7 0.00197 0.76288 78. RY*( 2) H 7 0.00017 2.41162 79. RY*( 3) H 7 0.00007 2.71209 80. RY*( 4) H 7 0.00001 3.18116 81. RY*( 1) H 8 0.00144 0.83131 82. RY*( 2) H 8 0.00019 2.42934 83. RY*( 3) H 8 0.00016 2.65093 84. RY*( 4) H 8 0.00001 3.18028 85. RY*( 1) H 9 0.00012 0.94479 86. RY*( 2) H 9 0.00004 2.43482 87. RY*( 3) H 9 0.00001 3.11702 88. RY*( 4) H 9 0.00001 2.60789 89. RY*( 1) H 10 0.00144 0.83130 90. RY*( 2) H 10 0.00019 2.42934 91. RY*( 3) H 10 0.00016 2.65094 92. RY*( 4) H 10 0.00001 3.18028 93. RY*( 1) H 11 0.00197 0.76288 94. RY*( 2) H 11 0.00017 2.41162 95. RY*( 3) H 11 0.00007 2.71210 96. RY*( 4) H 11 0.00001 3.18116 97. RY*( 1) B 12 0.00331 0.90905 98. RY*( 2) B 12 0.00207 0.64584 99. RY*( 3) B 12 0.00025 0.87124 100. RY*( 4) B 12 0.00022 0.81819 101. RY*( 5) B 12 0.00022 1.75823 102. RY*( 6) B 12 0.00013 3.59388 103. RY*( 7) B 12 0.00008 2.22576 104. RY*( 8) B 12 0.00002 2.14114 105. RY*( 9) B 12 0.00000 1.59161 106. RY*( 10) B 12 0.00001 2.04822 107. BD*( 1) C 1 - C 2 0.01838 0.78059 108. BD*( 1) C 1 - C 5 0.01838 0.78065 109. BD*( 1) C 1 - H 6 0.01273 0.64555 110. BD*( 1) C 2 - C 3 0.01822 0.80121 111. BD*( 2) C 2 - C 3 0.36762 0.24759 116(r),22(v),21(v),36(g) 45(g) 112. BD*( 1) C 2 - H 7 0.01840 0.64058 113. BD*( 1) C 3 - H 8 0.01521 0.65930 114. BD*( 1) C 3 - B 12 0.01031 0.74559 115. BD*( 1) C 4 - C 5 0.01822 0.80116 116. BD*( 2) C 4 - C 5 0.36771 0.24758 111(r),22(v),21(v),66(g) 55(g) 117. BD*( 1) C 4 - H 10 0.01521 0.65930 118. BD*( 1) C 4 - B 12 0.01031 0.74567 119. BD*( 1) C 5 - H 11 0.01839 0.64058 120. BD*( 1) H 9 - B 12 0.00490 0.69177 ------------------------------- Total Lewis 40.45418 ( 96.3195%) Valence non-Lewis 1.48661 ( 3.5395%) Rydberg non-Lewis 0.05921 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.8641 -0.0005 -0.0002 0.0007 15.0587 18.2656 Low frequencies --- 371.3410 404.2589 565.2585 Diagonal vibrational polarizability: 1.9696185 2.9984451 2.8288951 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 371.3410 404.2583 565.2585 Red. masses -- 2.6885 3.2175 5.7649 Frc consts -- 0.2184 0.3098 1.0853 IR Inten -- 2.2996 0.0000 0.1575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 0.00 0.00 0.00 0.14 0.00 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.22 0.23 -0.21 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 -0.23 -0.22 -0.21 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.23 -0.22 0.21 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 -0.22 0.23 0.22 0.00 6 1 0.00 0.00 0.38 0.00 0.00 0.00 -0.21 0.00 0.00 7 1 0.00 0.00 -0.20 0.00 0.00 0.52 0.31 -0.08 0.00 8 1 0.00 0.00 -0.35 0.00 0.00 -0.36 -0.34 0.06 0.00 9 1 0.00 0.00 0.62 0.00 0.00 0.00 0.29 0.00 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 0.36 -0.34 -0.06 0.00 11 1 0.00 0.00 -0.20 0.00 0.00 -0.52 0.31 0.08 0.00 12 5 0.00 0.00 0.25 0.00 0.00 0.00 -0.17 0.00 0.00 4 5 6 A A A Frequencies -- 568.4770 607.7732 710.6175 Red. masses -- 6.2901 1.4154 2.2963 Frc consts -- 1.1977 0.3081 0.6832 IR Inten -- 0.0893 11.3870 3.2527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.32 0.00 0.00 0.00 0.12 0.00 0.00 0.14 2 6 0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 -0.18 3 6 0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 0.09 4 6 -0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 0.09 5 6 -0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 -0.18 6 1 0.00 0.32 0.00 0.00 0.00 -0.27 0.00 0.00 0.58 7 1 0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 0.08 8 1 0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 0.50 9 1 0.00 -0.37 0.00 0.00 0.00 -0.54 0.00 0.00 0.19 10 1 -0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 0.50 11 1 -0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 0.08 12 5 0.00 -0.39 0.00 0.00 0.00 -0.01 0.00 0.00 -0.13 7 8 9 A A A Frequencies -- 757.2833 814.1669 873.3540 Red. masses -- 1.2409 1.2468 1.4374 Frc consts -- 0.4193 0.4869 0.6460 IR Inten -- 7.4088 0.0000 27.6624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.05 3 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 4 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 5 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 6 1 0.00 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 0.20 7 1 0.00 0.00 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 8 1 0.00 0.00 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 9 1 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.77 10 1 0.00 0.00 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 11 1 0.00 0.00 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 12 5 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 10 11 12 A A A Frequencies -- 906.3707 917.4098 950.6732 Red. masses -- 3.5402 1.2941 5.9889 Frc consts -- 1.7135 0.6417 3.1890 IR Inten -- 0.1166 0.8658 0.3376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 0.22 0.00 2 6 0.02 -0.06 0.00 -0.04 0.06 0.00 0.31 -0.18 0.00 3 6 0.26 0.04 0.00 -0.06 0.00 0.00 -0.13 -0.09 0.00 4 6 -0.25 0.04 0.00 -0.06 0.00 0.00 0.13 -0.09 0.00 5 6 -0.02 -0.06 0.00 -0.04 -0.06 0.00 -0.31 -0.18 0.00 6 1 0.00 -0.14 0.00 0.19 0.00 0.00 0.00 0.20 0.00 7 1 -0.04 -0.17 0.00 0.00 0.12 0.00 0.25 -0.26 0.03 8 1 0.43 -0.33 0.00 -0.10 0.08 0.00 -0.21 0.15 -0.02 9 1 -0.01 0.30 0.00 0.94 0.00 0.00 0.00 0.32 0.00 10 1 -0.43 -0.33 0.00 -0.10 -0.08 0.00 0.21 0.15 0.02 11 1 0.04 -0.17 0.00 0.00 -0.12 0.00 -0.25 -0.26 -0.03 12 5 0.00 0.28 0.00 0.10 0.00 0.00 0.00 0.32 0.00 13 14 15 A A A Frequencies -- 950.9614 960.1322 1012.2304 Red. masses -- 1.3074 1.1660 2.3534 Frc consts -- 0.6966 0.6333 1.4207 IR Inten -- 0.0002 1.8337 3.9236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.25 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 0.06 -0.13 0.00 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.05 -0.02 -0.10 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 -0.05 0.02 -0.10 0.00 5 6 0.00 0.00 0.09 0.00 0.00 0.06 0.13 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.26 0.00 7 1 0.00 0.00 0.53 0.00 0.00 -0.53 -0.31 -0.25 0.00 8 1 0.00 0.00 -0.45 0.00 0.00 0.38 0.14 -0.48 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.05 0.00 10 1 0.00 0.00 0.45 0.00 0.00 0.38 -0.14 -0.48 0.00 11 1 0.00 0.00 -0.53 0.00 0.00 -0.53 0.31 -0.25 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.05 0.00 16 17 18 A A A Frequencies -- 1084.7713 1175.1388 1179.6787 Red. masses -- 1.3622 1.0800 1.1585 Frc consts -- 0.9444 0.8788 0.9499 IR Inten -- 3.3354 0.9535 1.0077 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 2 6 -0.04 0.04 0.00 -0.03 -0.03 0.00 -0.05 -0.05 0.00 3 6 -0.04 -0.08 0.00 0.00 -0.02 0.00 0.01 0.04 0.00 4 6 -0.04 0.08 0.00 0.00 0.02 0.00 -0.01 0.04 0.00 5 6 -0.04 -0.04 0.00 -0.03 0.03 0.00 0.05 -0.05 0.00 6 1 0.43 0.00 0.00 0.72 0.00 0.00 0.00 -0.01 0.00 7 1 0.08 0.24 0.00 -0.24 -0.37 0.00 -0.31 -0.45 0.00 8 1 0.15 -0.52 0.00 -0.08 0.18 0.00 -0.15 0.41 0.00 9 1 -0.25 0.00 0.00 -0.09 0.00 0.00 0.00 0.02 0.00 10 1 0.15 0.52 0.00 -0.08 -0.17 0.00 0.15 0.42 0.00 11 1 0.08 -0.24 0.00 -0.24 0.37 0.00 0.31 -0.45 0.00 12 5 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 1227.8471 1333.1173 1448.9559 Red. masses -- 2.3671 2.2972 1.9938 Frc consts -- 2.1026 2.4054 2.4663 IR Inten -- 1.3827 30.7223 9.0828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 0.00 2 6 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 0.00 3 6 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.15 0.00 4 6 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.15 0.00 5 6 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 0.00 6 1 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 0.00 7 1 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 0.00 8 1 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 0.00 9 1 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 0.00 10 1 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 0.00 11 1 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 0.00 12 5 -0.32 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 0.00 22 23 24 A A A Frequencies -- 1462.9950 1564.5266 1591.8152 Red. masses -- 2.0560 4.1836 4.2847 Frc consts -- 2.5928 6.0334 6.3967 IR Inten -- 13.8354 7.1670 40.1026 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.37 0.00 0.00 0.00 -0.17 0.00 2 6 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 0.00 3 6 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 0.00 4 6 -0.04 0.09 0.00 0.12 0.09 0.00 0.01 -0.19 0.00 5 6 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 0.00 6 1 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 0.00 7 1 -0.33 -0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 0.00 8 1 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 0.00 9 1 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 0.00 10 1 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 0.00 11 1 -0.33 0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 0.00 12 5 0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 25 26 27 A A A Frequencies -- 2447.0104 3028.3463 3030.3915 Red. masses -- 1.0948 1.0790 1.0825 Frc consts -- 3.8624 5.8300 5.8571 IR Inten -- 368.1523 108.7545 1.8006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.02 0.00 -0.03 0.02 0.00 3 6 0.00 0.00 0.00 0.03 0.01 0.00 0.04 0.02 0.00 4 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 5 6 0.00 0.00 0.00 0.04 0.02 0.00 -0.03 -0.02 0.00 6 1 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.43 -0.27 0.00 0.41 -0.26 0.00 8 1 -0.02 -0.02 0.00 -0.43 -0.19 0.00 -0.47 -0.21 0.00 9 1 0.00 0.99 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.02 -0.02 0.00 0.43 -0.19 0.00 -0.47 0.21 0.00 11 1 0.01 0.00 0.00 -0.44 -0.27 0.00 0.41 0.26 0.00 12 5 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3060.4977 3061.6169 3115.9815 Red. masses -- 1.0927 1.0884 1.0929 Frc consts -- 6.0305 6.0108 6.2518 IR Inten -- 377.9478 8.3987 113.4465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 2 6 -0.04 0.03 0.00 -0.03 0.02 0.00 0.02 -0.01 0.00 3 6 -0.04 -0.02 0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 4 6 -0.04 0.02 0.00 0.04 -0.02 0.00 -0.01 0.00 0.00 5 6 -0.04 -0.03 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 6 1 -0.01 0.00 0.00 0.00 0.31 0.00 0.00 0.93 0.00 7 1 0.43 -0.28 0.00 0.36 -0.23 0.00 -0.20 0.12 0.00 8 1 0.44 0.20 0.00 0.48 0.21 0.00 -0.08 -0.04 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 10 1 0.44 -0.20 0.00 -0.47 0.21 0.00 0.08 -0.04 0.00 11 1 0.43 0.28 0.00 -0.35 -0.23 0.00 0.20 0.12 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.51450 337.92151 665.43600 X 1.00000 0.00016 0.00000 Y -0.00016 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26446 0.25631 0.13016 Rotational constants (GHZ): 5.51042 5.34071 2.71212 Zero-point vibrational energy 246329.0 (Joules/Mol) 58.87405 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.28 581.64 813.28 817.91 874.45 (Kelvin) 1022.42 1089.56 1171.40 1256.56 1304.06 1319.95 1367.80 1368.22 1381.41 1456.37 1560.74 1690.76 1697.29 1766.60 1918.06 2084.72 2104.92 2251.00 2290.26 3520.70 4357.11 4360.05 4403.37 4404.98 4483.20 Zero-point correction= 0.093822 (Hartree/Particle) Thermal correction to Energy= 0.098523 Thermal correction to Enthalpy= 0.099468 Thermal correction to Gibbs Free Energy= 0.066176 Sum of electronic and zero-point Energies= -218.926708 Sum of electronic and thermal Energies= -218.922006 Sum of electronic and thermal Enthalpies= -218.921062 Sum of electronic and thermal Free Energies= -218.954354 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.824 18.841 70.068 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.802 Vibrational 60.047 12.879 5.325 Vibration 1 0.743 1.531 1.074 Vibration 2 0.769 1.461 0.947 Vibration 3 0.921 1.106 0.513 Vibration 4 0.924 1.099 0.507 Vibration 5 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.364094D-30 -30.438787 -70.087897 Total V=0 0.520164D+13 12.716140 29.279995 Vib (Bot) 0.140969D-42 -42.850877 -98.667790 Vib (Bot) 1 0.489825D+00 -0.309959 -0.713706 Vib (Bot) 2 0.439519D+00 -0.357023 -0.822075 Vib (Bot) 3 0.273548D+00 -0.562966 -1.296277 Vib (Bot) 4 0.271140D+00 -0.566806 -1.305120 Vib (Bot) 5 0.243717D+00 -0.613114 -1.411747 Vib (V=0) 0.201396D+01 0.304051 0.700102 Vib (V=0) 1 0.119995D+01 0.079163 0.182279 Vib (V=0) 2 0.116572D+01 0.066592 0.153335 Vib (V=0) 3 0.106994D+01 0.029358 0.067600 Vib (V=0) 4 0.106879D+01 0.028891 0.066523 Vib (V=0) 5 0.105624D+01 0.023761 0.054711 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971455D+05 4.987423 11.483965 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015671 -0.000179301 -0.000003355 2 6 -0.000427998 0.000058453 0.000015912 3 6 0.000393056 -0.000187444 -0.000005705 4 6 -0.000426394 -0.000223875 0.000003244 5 6 0.000411978 0.000082820 -0.000007158 6 1 -0.000001365 0.000071726 -0.000001185 7 1 0.000094037 0.000039550 -0.000003059 8 1 -0.000122780 0.000055693 -0.000001786 9 1 -0.000003874 -0.000012363 -0.000000342 10 1 0.000125061 0.000060145 0.000000724 11 1 -0.000092469 0.000037135 0.000002028 12 5 0.000035079 0.000197461 0.000000682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427998 RMS 0.000159933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01112 0.01510 0.02382 0.02975 0.03440 Eigenvalues --- 0.04729 0.05129 0.05613 0.05847 0.06298 Eigenvalues --- 0.06760 0.08438 0.09285 0.14857 0.15616 Eigenvalues --- 0.17161 0.17536 0.17890 0.24067 0.32173 Eigenvalues --- 0.35445 0.54243 0.56490 0.75563 0.76819 Eigenvalues --- 0.85730 0.98086 0.98599 1.12396 1.16689 Angle between quadratic step and forces= 52.19 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000160 0.000007 0.000000 -0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00031 0.00002 0.00000 0.00002 0.00002 0.00033 Y1 -2.59814 -0.00018 0.00000 -0.00076 -0.00092 -2.59906 Z1 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 X2 2.30524 -0.00043 0.00000 -0.00069 -0.00069 2.30455 Y2 -1.27915 0.00006 0.00000 -0.00006 -0.00022 -1.27937 Z2 -0.00011 0.00002 0.00000 0.00012 0.00014 0.00003 X3 2.41396 0.00039 0.00000 0.00034 0.00035 2.41431 Y3 1.36214 -0.00019 0.00000 -0.00027 -0.00043 1.36171 Z3 0.00005 -0.00001 0.00000 -0.00003 -0.00002 0.00003 X4 -2.41429 -0.00043 0.00000 -0.00036 -0.00036 -2.41465 Y4 1.36159 -0.00022 0.00000 -0.00033 -0.00049 1.36110 Z4 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 X5 -2.30487 0.00041 0.00000 0.00065 0.00065 -2.30422 Y5 -1.27974 0.00008 0.00000 -0.00005 -0.00021 -1.27995 Z5 0.00006 -0.00001 0.00000 -0.00006 -0.00007 0.00000 X6 0.00060 0.00000 0.00000 -0.00001 -0.00001 0.00059 Y6 -4.66106 0.00007 0.00000 -0.00047 -0.00063 -4.66169 Z6 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 X7 4.04770 0.00009 0.00000 0.00032 0.00032 4.04802 Y7 -2.40141 0.00004 0.00000 0.00103 0.00087 -2.40054 Z7 -0.00003 0.00000 0.00000 0.00005 0.00007 0.00004 X8 4.31363 -0.00012 0.00000 -0.00046 -0.00046 4.31317 Y8 2.19197 0.00006 0.00000 0.00074 0.00058 2.19255 Z8 0.00014 0.00000 0.00000 -0.00012 -0.00010 0.00004 X9 -0.00058 0.00000 0.00000 -0.00008 -0.00007 -0.00065 Y9 5.19913 -0.00001 0.00000 0.00011 -0.00005 5.19909 Z9 0.00005 0.00000 0.00000 -0.00005 -0.00004 0.00001 X10 -4.31424 0.00013 0.00000 0.00051 0.00052 -4.31372 Y10 2.19078 0.00006 0.00000 0.00084 0.00068 2.19146 Z10 -0.00011 0.00000 0.00000 0.00010 0.00009 -0.00002 X11 -4.04709 -0.00009 0.00000 -0.00032 -0.00032 -4.04741 Y11 -2.40236 0.00004 0.00000 0.00096 0.00081 -2.40156 Z11 0.00004 0.00000 0.00000 -0.00005 -0.00006 -0.00002 X12 -0.00043 0.00004 0.00000 0.00007 0.00007 -0.00036 Y12 2.89654 0.00020 0.00000 0.00018 0.00002 2.89655 Z12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000160 0.000300 YES Maximum Displacement 0.000925 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-7.322653D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d,p)|C5H6B1(1-)|GCK12 |18-Nov-2014|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||Boratabenzene frequency||-1,1|C,0.000165,-1.374875,0.000011|C,1.21 9881,-0.676896,-0.000058|C,1.277415,0.720815,0.000026|C,-1.277586,0.72 0523,-0.00003|C,-1.219686,-0.67721,0.000032|H,0.000318,-2.466525,0.000 042|H,2.141949,-1.270769,-0.000014|H,2.282677,1.159941,0.000075|H,-0.0 00307,2.751263,0.000028|H,-2.282996,1.159313,-0.00006|H,-2.141629,-1.2 71276,0.000021|B,-0.000229,1.532782,0.000004||Version=EM64W-G09RevD.01 |State=1-A|HF=-219.0205298|RMSD=7.998e-009|RMSF=1.599e-004|ZeroPoint=0 .0938218|Thermal=0.0985234|Dipole=0.0001643,-1.1199374,0.0000079|Dipol eDeriv=-0.4431968,0.0000046,-0.0000278,-0.0000197,-0.1068591,-0.000011 3,-0.0000226,0.0000056,-0.2329615,0.2913273,0.0047601,0.0000105,0.1791 003,0.2769571,0.0000054,0.0000687,-0.0000471,-0.1648418,0.0756092,0.25 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