Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9044. 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 03-May-2018 ****************************************** %chk=H:\Year two MO lab\YF1_BORAZINE_FREQ.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.10189 2.41708 0. H -2.34508 1.22531 -0.00001 H -2.04231 -1.29679 0.00002 H 0.11138 -2.64355 0.00002 H 2.1442 -1.12031 -0.00002 H 2.23369 1.41825 0.00003 N 1.24924 -0.65273 -0.00001 N -1.18989 -0.7555 0.00001 N -0.05934 1.40823 0. B 0.06111 -1.44967 0. B -1.28601 0.67192 -0.00002 B 1.22491 0.77776 0.00001 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 1 0 -0.101886 2.417083 -0.000001 2 1 0 -2.345083 1.225309 -0.000007 3 1 0 -2.042307 -1.296788 0.000018 4 1 0 0.111381 -2.643550 0.000015 5 1 0 2.144200 -1.120309 -0.000015 6 1 0 2.233689 1.418249 0.000032 7 7 0 1.249237 -0.652725 -0.000012 8 7 0 -1.189893 -0.755503 0.000010 9 7 0 -0.059343 1.408226 0.000000 10 5 0 0.061106 -1.449672 -0.000002 11 5 0 -1.286014 0.671918 -0.000015 12 5 0 1.224908 0.777759 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540130 0.000000 3 H 4.190235 2.540206 0.000000 4 H 5.065125 4.582825 2.540106 0.000000 5 H 4.190232 5.065134 4.190225 2.540200 0.000000 6 H 2.540193 4.582835 5.065133 4.582838 2.540135 7 N 3.353991 4.055385 3.353965 2.293055 1.009749 8 N 3.353962 2.293050 1.009752 2.293041 3.353992 9 N 1.009754 2.293047 3.353990 4.055371 3.353966 10 B 3.870189 3.597953 2.108962 1.194936 2.108971 11 B 2.108971 1.194935 2.108977 3.597922 3.870200 12 B 2.108973 3.597935 3.870199 3.597957 2.108971 6 7 8 9 10 6 H 0.000000 7 N 2.293050 0.000000 8 N 4.055381 2.441294 0.000000 9 N 2.293054 2.441291 2.441284 0.000000 10 B 3.597928 1.430657 1.430688 2.860435 0.000000 11 B 3.597960 2.860450 1.430654 1.430689 2.513141 12 B 1.194934 1.430691 2.860447 1.430660 2.513142 11 12 11 B 0.000000 12 B 2.513152 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] 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 1 0 0.129022 -2.415786 -0.000001 2 1 0 2.358694 -1.198898 -0.000007 3 1 0 2.027616 1.319640 0.000018 4 1 0 -0.141059 2.642133 0.000015 5 1 0 -2.156645 1.096161 -0.000015 6 1 0 -2.217622 -1.443242 0.000032 7 7 0 -1.256488 0.638656 -0.000012 8 7 0 1.181334 0.768817 0.000010 9 7 0 0.075153 -1.407471 0.000000 10 5 0 -0.077381 1.448895 -0.000002 11 5 0 1.293478 -0.657435 -0.000015 12 5 0 -1.216097 -0.791465 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684277 5.2683896 2.6342043 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 197.7427632060 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= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=27364940. 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) = -242.684596614 A.U. after 12 cycles NFock= 12 Conv=0.33D-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=27303613. 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= 4.71D+01 2.75D+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= 3.05D+00 4.87D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 2.85D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.88D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.79D-05. 26 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.33D-14 3.80D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 209 with 39 vectors. Isotropic polarizability for W= 0.000000 50.84 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 -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43399 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19642 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28703 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45497 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50084 0.55302 0.55304 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76395 0.79018 0.79019 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88495 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20957 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31033 1.42169 Alpha virt. eigenvalues -- 1.42173 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93278 1.98904 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33068 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44217 3.56571 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02027 4.16617 4.16619 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 H 1S -0.00012 0.00018 0.00003 -0.00021 -0.00009 2 2S 0.00022 -0.00038 -0.00011 0.00029 -0.00026 3 3PX -0.00001 0.00000 0.00000 0.00018 -0.00032 4 3PY 0.00007 -0.00007 0.00001 0.00026 -0.00012 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00001 0.00000 -0.00078 0.00034 7 2S 0.00001 0.00005 0.00004 0.00369 0.00160 8 3PX 0.00000 0.00002 0.00000 -0.00004 0.00015 9 3PY -0.00001 -0.00001 0.00000 0.00003 -0.00004 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00017 0.00014 0.00003 -0.00020 -0.00007 12 2S -0.00032 -0.00031 -0.00011 0.00035 0.00001 13 3PX 0.00008 0.00004 -0.00001 -0.00016 -0.00032 14 3PY 0.00005 0.00003 -0.00001 -0.00028 0.00041 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00001 0.00001 0.00001 -0.00050 -0.00063 17 2S 0.00001 0.00004 0.00004 0.00386 0.00102 18 3PX -0.00001 -0.00001 0.00000 0.00003 -0.00005 19 3PY 0.00001 0.00001 0.00002 0.00004 -0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00001 0.00022 -0.00022 -0.00005 22 2S -0.00001 -0.00003 -0.00045 0.00007 0.00049 23 3PX 0.00000 0.00003 -0.00008 0.00015 0.00034 24 3PY -0.00001 -0.00002 0.00004 -0.00003 0.00004 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00001 0.00001 -0.00042 -0.00027 27 2S 0.00000 0.00004 0.00004 0.00391 0.00123 28 3PX 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 29 3PY 0.00000 0.00000 -0.00001 -0.00005 0.00008 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.01574 -0.13139 0.98373 0.00003 -0.00027 32 2S -0.00054 -0.00454 0.03454 0.00096 0.00017 33 2PX 0.00001 0.00007 -0.00040 0.00028 0.00025 34 2PY -0.00001 -0.00003 0.00020 -0.00012 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00009 -0.00070 0.00437 -0.00840 -0.00163 37 3PX -0.00003 -0.00013 0.00001 -0.00394 -0.00249 38 3PY -0.00001 0.00007 -0.00001 0.00174 0.00003 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00010 0.00106 -0.00838 0.00030 -0.00025 41 4YY 0.00015 0.00110 -0.00853 0.00040 -0.00023 42 4ZZ 0.00014 0.00115 -0.00838 0.00060 0.00025 43 4XY -0.00001 0.00004 -0.00012 0.00013 0.00022 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 8 N 1S 0.79233 0.59081 0.09160 -0.00014 0.00002 47 2S 0.02778 0.02077 0.00327 0.00087 0.00033 48 2PX 0.00031 0.00022 0.00002 -0.00028 -0.00022 49 2PY 0.00020 0.00014 0.00002 -0.00027 0.00016 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00358 0.00258 0.00032 -0.00768 -0.00284 52 3PX -0.00007 0.00003 0.00010 0.00353 0.00282 53 3PY -0.00006 0.00004 0.00005 0.00333 -0.00172 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00674 -0.00505 -0.00084 -0.00002 0.00037 56 4YY -0.00682 -0.00514 -0.00081 0.00029 -0.00012 57 4ZZ -0.00677 -0.00502 -0.00075 0.00063 0.00020 58 4XY 0.00013 0.00006 0.00000 -0.00017 -0.00017 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 9 N 1S -0.59766 0.78671 0.09552 -0.00010 0.00019 62 2S -0.02094 0.02764 0.00341 0.00089 0.00041 63 2PX -0.00002 0.00002 0.00000 0.00007 -0.00016 64 2PY 0.00028 -0.00035 -0.00003 0.00037 0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00273 0.00347 0.00034 -0.00784 -0.00355 67 3PX -0.00001 -0.00001 0.00002 -0.00085 0.00193 68 3PY -0.00010 -0.00002 -0.00011 -0.00472 -0.00085 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00520 -0.00686 -0.00085 0.00035 0.00032 71 4YY 0.00501 -0.00668 -0.00086 0.00001 0.00035 72 4ZZ 0.00511 -0.00669 -0.00079 0.00062 0.00017 73 4XY -0.00001 -0.00003 0.00002 0.00014 -0.00021 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 10 B 1S 0.00000 0.00001 0.00001 0.44102 0.78107 77 2S 0.00012 0.00010 0.00019 0.02523 0.04451 78 2PX 0.00029 0.00026 -0.00029 0.00003 0.00015 79 2PY -0.00015 -0.00012 -0.00028 -0.00134 -0.00151 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00044 -0.00017 -0.00054 -0.00317 -0.00868 82 3PX -0.00022 -0.00019 0.00023 -0.00003 0.00053 83 3PY 0.00012 -0.00002 0.00012 -0.00561 0.00046 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00018 0.00011 0.00022 -0.00374 -0.00671 86 4YY 0.00003 0.00002 0.00008 -0.00328 -0.00714 87 4ZZ -0.00005 -0.00002 -0.00006 -0.00451 -0.00806 88 4XY -0.00012 -0.00011 0.00016 -0.00018 0.00029 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 B 1S 0.00000 0.00001 0.00001 0.82381 -0.53775 92 2S 0.00003 0.00024 0.00006 0.04703 -0.03058 93 2PX 0.00018 -0.00032 -0.00007 -0.00177 0.00061 94 2PY 0.00045 0.00009 0.00003 0.00089 -0.00035 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00010 -0.00071 -0.00002 -0.00777 0.00718 97 3PX -0.00014 0.00017 -0.00005 -0.00378 -0.00405 98 3PY -0.00033 -0.00003 0.00003 0.00184 0.00170 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00014 0.00015 0.00002 -0.00698 0.00520 101 4YY 0.00020 0.00024 0.00004 -0.00699 0.00490 102 4ZZ -0.00001 -0.00008 -0.00001 -0.00847 0.00557 103 4XY -0.00012 0.00012 0.00001 -0.00007 -0.00050 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00001 0.00001 0.33565 0.29384 107 2S -0.00009 0.00013 0.00019 0.01923 0.01677 108 2PX -0.00021 0.00032 0.00005 0.00096 0.00064 109 2PY 0.00010 -0.00017 0.00040 0.00066 0.00029 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00037 -0.00029 -0.00054 -0.00190 -0.00282 112 3PX 0.00019 -0.00015 0.00003 0.00488 0.00161 113 3PY -0.00005 0.00019 -0.00025 0.00348 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00014 0.00019 0.00000 -0.00233 -0.00282 116 4YY -0.00003 0.00000 0.00030 -0.00277 -0.00218 117 4ZZ 0.00004 -0.00003 -0.00006 -0.00342 -0.00302 118 4XY 0.00009 -0.00012 -0.00003 0.00027 0.00018 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 -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 1 1 H 1S -0.00003 0.07131 -0.10104 -0.08947 -0.15887 2 2S 0.00035 0.00672 -0.02104 -0.01862 -0.08546 3 3PX -0.00041 -0.00050 0.00071 0.00059 0.00045 4 3PY 0.00018 0.00943 -0.01287 -0.01140 -0.00833 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 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17 2S 0.55189 18 3PX 0.00044 19 3PY 0.00511 20 3PZ 0.00052 21 5 H 1S 0.52086 22 2S 0.20149 23 3PX 0.01258 24 3PY 0.00770 25 3PZ 0.00700 26 6 H 1S 0.52875 27 2S 0.55189 28 3PX 0.00373 29 3PY 0.00182 30 3PZ 0.00052 31 7 N 1S 1.99164 32 2S 0.77182 33 2PX 0.82332 34 2PY 0.87086 35 2PZ 0.86381 36 3S 0.79866 37 3PX 0.34700 38 3PY 0.33836 39 3PZ 0.68627 40 4XX -0.00522 41 4YY -0.00477 42 4ZZ -0.01870 43 4XY 0.00634 44 4XZ 0.00067 45 4YZ 0.00101 46 8 N 1S 1.99164 47 2S 0.77181 48 2PX 0.83075 49 2PY 0.86343 50 2PZ 0.86380 51 3S 0.79865 52 3PX 0.34570 53 3PY 0.33969 54 3PZ 0.68628 55 4XX -0.00561 56 4YY -0.00530 57 4ZZ -0.01870 58 4XY 0.00727 59 4XZ 0.00073 60 4YZ 0.00096 61 9 N 1S 1.99164 62 2S 0.77182 63 2PX 0.88720 64 2PY 0.80698 65 2PZ 0.86380 66 3S 0.79862 67 3PX 0.33535 68 3PY 0.35002 69 3PZ 0.68628 70 4XX -0.00298 71 4YY -0.00375 72 4ZZ -0.01870 73 4XY 0.00308 74 4XZ 0.00113 75 4YZ 0.00056 76 10 B 1S 1.99177 77 2S 0.54677 78 2PX 0.59985 79 2PY 0.64591 80 2PZ 0.25162 81 3S 0.24552 82 3PX 0.03955 83 3PY 0.11886 84 3PZ 0.16732 85 4XX 0.02928 86 4YY 0.02271 87 4ZZ -0.02133 88 4XY 0.03302 89 4XZ 0.01628 90 4YZ 0.00552 91 11 B 1S 1.99177 92 2S 0.54678 93 2PX 0.63653 94 2PY 0.60924 95 2PZ 0.25163 96 3S 0.24549 97 3PX 0.10271 98 3PY 0.05569 99 3PZ 0.16727 100 4XX 0.02545 101 4YY 0.02935 102 4ZZ -0.02133 103 4XY 0.03021 104 4XZ 0.00771 105 4YZ 0.01409 106 12 B 1S 1.99177 107 2S 0.54678 108 2PX 0.63227 109 2PY 0.61350 110 2PZ 0.25164 111 3S 0.24546 112 3PX 0.09533 113 3PY 0.06302 114 3PZ 0.16725 115 4XX 0.02647 116 4YY 0.02914 117 4ZZ -0.02133 118 4XY 0.02940 119 4XZ 0.00871 120 4YZ 0.01309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455294 -0.003444 -0.000107 0.000008 -0.000108 -0.003446 2 H -0.003444 0.779574 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455274 -0.003446 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003446 0.779560 -0.003444 -0.000098 5 H -0.000108 0.000008 -0.000107 -0.003444 0.455309 -0.003444 6 H -0.003446 -0.000098 0.000008 -0.000098 -0.003444 0.779573 7 N 0.002242 -0.000062 0.002242 -0.037324 0.356177 -0.037332 8 N 0.002241 -0.037319 0.356191 -0.037325 0.002242 -0.000062 9 N 0.356180 -0.037324 0.002242 -0.000062 0.002241 -0.037323 10 B 0.000833 0.002906 -0.030037 0.383128 -0.030049 0.002907 11 B -0.030044 0.383118 -0.030038 0.002907 0.000833 0.002908 12 B -0.030040 0.002907 0.000832 0.002906 -0.030035 0.383124 7 8 9 10 11 12 1 H 0.002242 0.002241 0.356180 0.000833 -0.030044 -0.030040 2 H -0.000062 -0.037319 -0.037324 0.002906 0.383118 0.002907 3 H 0.002242 0.356191 0.002242 -0.030037 -0.030038 0.000832 4 H -0.037324 -0.037325 -0.000062 0.383128 0.002907 0.002906 5 H 0.356177 0.002242 0.002241 -0.030049 0.000833 -0.030035 6 H -0.037332 -0.000062 -0.037323 0.002907 0.002908 0.383124 7 N 6.335110 -0.026640 -0.026604 0.460190 -0.017048 0.460130 8 N -0.026640 6.335071 -0.026646 0.460187 0.460185 -0.017027 9 N -0.026604 -0.026646 6.335029 -0.017046 0.460172 0.460206 10 B 0.460190 0.460187 -0.017046 3.477710 -0.009032 -0.009040 11 B -0.017048 0.460185 0.460172 -0.009032 3.477666 -0.009039 12 B 0.460130 -0.017027 0.460206 -0.009040 -0.009039 3.477595 Mulliken charges: 1 1 H 0.250391 2 H -0.086724 3 H 0.250392 4 H -0.086711 5 H 0.250378 6 H -0.086717 7 N -0.471082 8 N -0.471097 9 N -0.471065 10 B 0.307344 11 B 0.307412 12 B 0.307480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220704 8 N -0.220705 9 N -0.220675 10 B 0.220633 11 B 0.220688 12 B 0.220763 APT charges: 1 1 H 0.188909 2 H -0.206386 3 H 0.188873 4 H -0.206365 5 H 0.188838 6 H -0.206411 7 N -0.820587 8 N -0.820231 9 N -0.820581 10 B 0.837978 11 B 0.837900 12 B 0.838063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631750 8 N -0.631358 9 N -0.631672 10 B 0.631613 11 B 0.631514 12 B 0.631652 Electronic spatial extent (au): = 476.2633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2430 YY= -33.2434 ZZ= -36.8217 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1930 YY= 1.1926 ZZ= -2.3856 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2941 YYY= -14.2080 ZZZ= 0.0000 XYY= 2.2940 XXY= 14.2075 XXZ= 0.0000 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8714 YYYY= -303.8709 ZZZZ= -36.6056 XXXY= 0.0016 XXXZ= 0.0009 YYYX= 0.0011 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -101.2904 XXZZ= -61.7555 YYZZ= -61.7561 XXYZ= 0.0001 YYXZ= 0.0003 ZZXY= 0.0002 N-N= 1.977427632060D+02 E-N=-9.594877732615D+02 KE= 2.403795310003D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315470 21.954831 2 O -14.315468 21.954796 3 O -14.315458 21.954800 4 O -6.746802 10.796419 5 O -6.746794 10.795095 6 O -6.746790 10.794989 7 O -0.888514 1.824980 8 O -0.835121 1.979206 9 O -0.835116 1.979201 10 O -0.551318 1.276443 11 O -0.524546 1.473060 12 O -0.524543 1.473060 13 O -0.433999 1.481262 14 O -0.433993 1.481283 15 O -0.431974 1.596570 16 O -0.386488 0.902873 17 O -0.361296 1.143122 18 O -0.319949 1.188446 19 O -0.319946 1.188442 20 O -0.275906 1.475430 21 O -0.275901 1.475457 22 V 0.024216 1.052934 23 V 0.024218 1.052957 24 V 0.089516 1.039930 25 V 0.118239 1.085628 26 V 0.118241 1.085619 27 V 0.124963 1.392480 28 V 0.169027 1.091970 29 V 0.196423 1.111777 30 V 0.196433 1.111788 31 V 0.242522 0.752740 32 V 0.271819 1.069779 33 V 0.271825 1.069782 34 V 0.287027 1.027204 35 V 0.345602 1.607671 36 V 0.345628 1.607965 37 V 0.421069 1.588708 38 V 0.454973 1.253644 39 V 0.454974 1.253645 40 V 0.479094 1.517054 41 V 0.479133 1.517000 42 V 0.500836 1.391385 43 V 0.553019 2.133067 44 V 0.553040 2.133008 45 V 0.636758 3.007624 46 V 0.670099 2.913795 47 V 0.763868 2.073385 48 V 0.763946 2.073264 49 V 0.790181 2.857775 50 V 0.790193 2.857744 51 V 0.838013 2.552402 52 V 0.838018 2.552418 53 V 0.874261 1.929020 54 V 0.880273 2.876424 55 V 0.884955 2.844532 56 V 0.889106 2.602056 57 V 0.889108 2.602028 58 V 1.020899 2.261556 59 V 1.072190 2.407026 60 V 1.072207 2.407052 61 V 1.093472 2.039153 62 V 1.110816 2.632489 63 V 1.129033 2.032559 64 V 1.209572 2.101112 65 V 1.209578 2.101115 66 V 1.247109 2.313059 67 V 1.247129 2.313121 68 V 1.308548 2.291381 69 V 1.308549 2.291378 70 V 1.310335 2.176781 71 V 1.421686 2.745380 72 V 1.421727 2.745432 73 V 1.498518 2.514552 74 V 1.662683 3.325413 75 V 1.744709 3.159486 76 V 1.744719 3.159566 77 V 1.802629 3.023667 78 V 1.802651 3.023554 79 V 1.847947 2.817961 80 V 1.847949 2.817956 81 V 1.913975 2.886398 82 V 1.932765 3.310362 83 V 1.932778 3.310376 84 V 1.989038 3.270325 85 V 2.148712 3.311193 86 V 2.148712 3.311192 87 V 2.299214 3.603814 88 V 2.325156 3.124081 89 V 2.330682 3.547963 90 V 2.330693 3.547963 91 V 2.347313 3.141237 92 V 2.347315 3.141237 93 V 2.356553 3.796365 94 V 2.376924 3.711595 95 V 2.376928 3.711585 96 V 2.441119 3.419805 97 V 2.472437 3.627343 98 V 2.496157 3.784023 99 V 2.496173 3.783975 100 V 2.598340 3.553877 101 V 2.598348 3.553885 102 V 2.711185 4.140350 103 V 2.711191 4.140389 104 V 2.735242 3.729287 105 V 2.900513 4.501310 106 V 2.900517 4.501336 107 V 2.901290 4.661267 108 V 3.113252 4.563979 109 V 3.148196 4.609145 110 V 3.148198 4.609159 111 V 3.152353 5.005678 112 V 3.442156 5.692230 113 V 3.442169 5.692332 114 V 3.565708 6.696997 115 V 3.629108 7.638159 116 V 3.629125 7.638112 117 V 4.020267 7.867392 118 V 4.166167 9.795230 119 V 4.166185 9.795189 120 V 4.312996 8.870690 Total kinetic energy from orbitals= 2.403795310003D+02 Exact polarizability: 62.447 0.001 62.445 0.000 0.000 27.640 Approx polarizability: 84.829 0.000 84.827 0.000 0.000 40.289 ******************************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 ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16527 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00035 2.51228 4 H 1 py Ryd( 2p) 0.00053 3.09109 5 H 1 pz Ryd( 2p) 0.00039 2.26809 6 H 2 S Val( 1S) 1.07585 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73746 8 H 2 px Ryd( 2p) 0.00033 2.84749 9 H 2 py Ryd( 2p) 0.00009 2.51524 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 0.56573 0.16527 12 H 3 S Ryd( 2S) 0.00101 0.62900 13 H 3 px Ryd( 2p) 0.00048 2.91953 14 H 3 py Ryd( 2p) 0.00041 2.68384 15 H 3 pz Ryd( 2p) 0.00039 2.26809 16 H 4 S Val( 1S) 1.07585 0.01000 17 H 4 S Ryd( 2S) 0.00025 0.73746 18 H 4 px Ryd( 2p) 0.00001 2.40109 19 H 4 py Ryd( 2p) 0.00042 2.96164 20 H 4 pz Ryd( 2p) 0.00001 2.22599 21 H 5 S Val( 1S) 0.56574 0.16527 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00050 2.97325 24 H 5 py Ryd( 2p) 0.00039 2.63014 25 H 5 pz Ryd( 2p) 0.00039 2.26810 26 H 6 S Val( 1S) 1.07585 0.01000 27 H 6 S Ryd( 2S) 0.00025 0.73748 28 H 6 px Ryd( 2p) 0.00030 2.79552 29 H 6 py Ryd( 2p) 0.00013 2.56722 30 H 6 pz Ryd( 2p) 0.00001 2.22599 31 N 7 S Cor( 1S) 1.99943 -14.13063 32 N 7 S Val( 2S) 1.38325 -0.58957 33 N 7 S Ryd( 3S) 0.00034 1.59068 34 N 7 S Ryd( 4S) 0.00002 3.78953 35 N 7 px Val( 2p) 1.50990 -0.23530 36 N 7 px Ryd( 3p) 0.00208 1.25505 37 N 7 py Val( 2p) 1.57799 -0.26967 38 N 7 py Ryd( 3p) 0.00123 1.18047 39 N 7 pz Val( 2p) 1.62705 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82006 41 N 7 dxy Ryd( 3d) 0.00031 2.66551 42 N 7 dxz Ryd( 3d) 0.00006 1.95206 43 N 7 dyz Ryd( 3d) 0.00005 1.97522 44 N 7 dx2y2 Ryd( 3d) 0.00023 2.60758 45 N 7 dz2 Ryd( 3d) 0.00040 2.36136 46 N 8 S Cor( 1S) 1.99943 -14.13064 47 N 8 S Val( 2S) 1.38325 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59078 49 N 8 S Ryd( 4S) 0.00002 3.78943 50 N 8 px Val( 2p) 1.52057 -0.24069 51 N 8 px Ryd( 3p) 0.00195 1.24333 52 N 8 py Val( 2p) 1.56735 -0.26431 53 N 8 py Ryd( 3p) 0.00137 1.19217 54 N 8 pz Val( 2p) 1.62704 -0.22313 55 N 8 pz Ryd( 3p) 0.00005 0.82005 56 N 8 dxy Ryd( 3d) 0.00035 2.70036 57 N 8 dxz Ryd( 3d) 0.00006 1.95566 58 N 8 dyz Ryd( 3d) 0.00005 1.97161 59 N 8 dx2y2 Ryd( 3d) 0.00018 2.57272 60 N 8 dz2 Ryd( 3d) 0.00040 2.36135 61 N 9 S Cor( 1S) 1.99943 -14.13064 62 N 9 S Val( 2S) 1.38326 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59076 64 N 9 S Ryd( 4S) 0.00002 3.78948 65 N 9 px Val( 2p) 1.60139 -0.28149 66 N 9 px Ryd( 3p) 0.00094 1.15487 67 N 9 py Val( 2p) 1.48651 -0.22350 68 N 9 py Ryd( 3p) 0.00237 1.28069 69 N 9 pz Val( 2p) 1.62704 -0.22313 70 N 9 pz Ryd( 3p) 0.00005 0.82007 71 N 9 dxy Ryd( 3d) 0.00015 2.54375 72 N 9 dxz Ryd( 3d) 0.00004 1.98319 73 N 9 dyz Ryd( 3d) 0.00007 1.94408 74 N 9 dx2y2 Ryd( 3d) 0.00039 2.72933 75 N 9 dz2 Ryd( 3d) 0.00040 2.36135 76 B 10 S Cor( 1S) 1.99917 -6.65184 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77016 79 B 10 S Ryd( 4S) 0.00018 3.14032 80 B 10 px Val( 2p) 0.47978 0.19161 81 B 10 px Ryd( 3p) 0.00485 0.44971 82 B 10 py Val( 2p) 0.75931 0.19960 83 B 10 py Ryd( 3p) 0.00325 0.62127 84 B 10 pz Val( 2p) 0.37018 0.01426 85 B 10 pz Ryd( 3p) 0.00048 0.44319 86 B 10 dxy Ryd( 3d) 0.00190 2.03221 87 B 10 dxz Ryd( 3d) 0.00117 1.57951 88 B 10 dyz Ryd( 3d) 0.00057 1.50817 89 B 10 dx2y2 Ryd( 3d) 0.00137 2.25456 90 B 10 dz2 Ryd( 3d) 0.00050 1.90431 91 B 11 S Cor( 1S) 1.99917 -6.65184 92 B 11 S Val( 2S) 0.62939 0.07001 93 B 11 S Ryd( 3S) 0.00092 0.77024 94 B 11 S Ryd( 4S) 0.00018 3.14025 95 B 11 px Val( 2p) 0.70238 0.19797 96 B 11 px Ryd( 3p) 0.00358 0.58637 97 B 11 py Val( 2p) 0.53671 0.19324 98 B 11 py Ryd( 3p) 0.00453 0.48467 99 B 11 pz Val( 2p) 0.37016 0.01426 100 B 11 pz Ryd( 3p) 0.00048 0.44325 101 B 11 dxy Ryd( 3d) 0.00155 2.17811 102 B 11 dxz Ryd( 3d) 0.00069 1.52269 103 B 11 dyz Ryd( 3d) 0.00105 1.56499 104 B 11 dx2y2 Ryd( 3d) 0.00172 2.10866 105 B 11 dz2 Ryd( 3d) 0.00050 1.90434 106 B 12 S Cor( 1S) 1.99917 -6.65183 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77011 109 B 12 S Ryd( 4S) 0.00018 3.14041 110 B 12 px Val( 2p) 0.67647 0.19723 111 B 12 px Ryd( 3p) 0.00373 0.57049 112 B 12 py Val( 2p) 0.56262 0.19398 113 B 12 py Ryd( 3p) 0.00438 0.50062 114 B 12 pz Val( 2p) 0.37015 0.01427 115 B 12 pz Ryd( 3p) 0.00048 0.44326 116 B 12 dxy Ryd( 3d) 0.00145 2.21983 117 B 12 dxz Ryd( 3d) 0.00075 1.52932 118 B 12 dyz Ryd( 3d) 0.00099 1.55836 119 B 12 dx2y2 Ryd( 3d) 0.00182 2.06694 120 B 12 dz2 Ryd( 3d) 0.00050 1.90434 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43199 0.00000 0.56573 0.00228 0.56801 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43199 0.00000 0.56573 0.00228 0.56801 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43198 0.00000 0.56574 0.00228 0.56802 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10240 1.99943 6.09820 0.00478 8.10240 N 8 -1.10242 1.99943 6.09822 0.00478 8.10242 N 9 -1.10241 1.99943 6.09821 0.00478 8.10241 B 10 0.74695 1.99917 2.23867 0.01520 4.25305 B 11 0.74698 1.99917 2.23864 0.01520 4.25302 B 12 0.74697 1.99917 2.23865 0.01520 4.25303 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 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 40.69825 1.30175 6 12 0 3 3 3 0.03 2(2) 1.90 40.69825 1.30175 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 9 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0016 -0.0295 0.0000 ( 71.92%) 0.8481* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0468 -0.0007 0.8770 0.0130 0.0000 0.0000 0.0013 0.0000 0.0000 0.0121 0.0119 2. (1.98670) BD ( 1) H 2 - B 11 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0171 0.0087 0.0000 ( 45.97%) 0.6780* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7041 -0.0240 -0.3579 0.0122 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0139 -0.0098 3. (1.98495) BD ( 1) H 3 - N 8 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0248 -0.0161 0.0000 ( 71.92%) 0.8481* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7361 0.0109 0.4791 0.0071 0.0000 0.0000 0.0111 0.0000 0.0000 0.0049 -0.0119 4. (1.98670) BD ( 1) H 4 - B 10 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0010 -0.0192 0.0000 ( 45.97%) 0.6780* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0421 0.0014 0.7887 -0.0269 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0235 -0.0098 5. (1.98495) BD ( 1) H 5 - N 7 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0263 0.0134 0.0000 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7829 0.0116 -0.3979 -0.0059 0.0000 0.0000 0.0098 0.0000 0.0000 -0.0072 0.0119 6. (1.98670) BD ( 1) H 6 - B 12 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0161 0.0105 0.0000 ( 45.97%) 0.6780* B 12 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6620 0.0225 -0.4308 0.0147 0.0000 0.0000 0.0216 0.0000 0.0000 0.0096 -0.0098 7. (1.98438) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6216 -0.0142 0.4772 0.0071 0.0000 0.0000 0.0069 0.0000 0.0000 0.0020 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6795 -0.0576 -0.4690 0.0054 0.0000 0.0000 0.0433 0.0000 0.0000 0.0130 -0.0206 8. (1.82092) BD ( 2) N 7 - B 10 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0043 -0.0016 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0456 -0.0411 0.0000 0.0000 9. (1.98438) BD ( 1) N 7 - B 12 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0192 0.0141 0.7834 -0.0073 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0072 0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0216 0.0383 -0.8254 -0.0433 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0452 0.0206 10. (1.98438) BD ( 1) N 8 - B 10 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6689 0.0134 0.4083 0.0086 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0034 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7256 0.0567 -0.3940 0.0115 0.0000 0.0000 -0.0396 0.0000 0.0000 0.0219 -0.0206 11. (1.98438) BD ( 1) N 8 - B 11 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1025 -0.0133 0.7769 -0.0088 0.0000 0.0000 0.0017 0.0000 0.0000 0.0070 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0664 -0.0335 -0.8230 -0.0472 0.0000 0.0000 0.0104 0.0000 0.0000 0.0440 0.0206 12. (1.82090) BD ( 2) N 8 - B 11 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0036 -0.0029 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0128 0.0601 0.0000 0.0000 13. (1.98438) BD ( 1) N 9 - B 11 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6881 0.0007 0.3751 -0.0159 0.0000 0.0000 0.0061 0.0000 0.0000 0.0038 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7040 -0.0184 -0.4314 -0.0548 0.0000 0.0000 0.0387 0.0000 0.0000 0.0233 -0.0206 14. (1.98438) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7241 -0.0010 -0.2997 0.0159 0.0000 0.0000 0.0052 0.0000 0.0000 -0.0050 0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7459 -0.0241 0.3540 0.0526 0.0000 0.0000 0.0329 0.0000 0.0000 -0.0310 0.0206 15. (1.82091) BD ( 2) N 9 - B 12 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0007 0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0584 -0.0189 0.0000 0.0000 16. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 19. (1.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 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 20. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 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 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 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 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0063 -0.1194 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9986 0.0533 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.94( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0310 -0.0157 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.13%)p99.99( 99.87%) 28. (0.00001) RY*( 3) H 2 s( 0.03%)p99.99( 99.97%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1002 0.0652 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5455 0.8381 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.92( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0018 0.0347 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1066 0.0542 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4531 0.8915 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.93( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0291 -0.0190 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 44. (0.00001) RY*( 3) H 6 s( 0.05%)p99.99( 99.95%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0035 -0.8573 0.0018 0.4359 0.0000 0.0000 0.2105 0.0000 0.0000 -0.1536 -0.0002 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 0.0004 0.4510 0.0008 0.8871 0.0000 0.0000 -0.0577 0.0000 0.0000 -0.0790 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 -0.0045 -0.0305 0.0023 0.0154 0.0000 0.0000 -0.3065 0.0000 0.0000 0.2234 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 54. (0.00001) RY*( 9) N 7 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 55. (0.00001) RY*(10) N 7 s( 5.28%)p 0.01( 0.03%)d17.95( 94.69%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0033 0.8060 0.0021 0.5246 0.0000 0.0000 -0.2383 0.0000 0.0000 -0.1055 -0.0002 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.5429 0.0008 0.8341 0.0000 0.0000 0.0396 0.0000 0.0000 -0.0894 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 0.0042 0.0286 0.0028 0.0186 0.0000 0.0000 0.3467 0.0000 0.0000 0.1538 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 64. (0.00001) RY*( 9) N 8 s( 13.28%)p 0.54( 7.22%)d 5.98( 79.49%) 65. (0.00001) RY*(10) N 8 s( 5.25%)p 0.01( 0.03%)d18.02( 94.71%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0002 0.0517 -0.0039 -0.9603 0.0000 0.0000 0.0277 0.0000 0.0000 0.2592 -0.0002 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0002 0.0000 0.0009 0.9938 0.0001 0.0535 0.0000 0.0000 -0.0973 0.0000 0.0000 0.0102 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 0.0003 0.0016 -0.0050 -0.0341 0.0000 0.0000 -0.0403 0.0000 0.0000 -0.3772 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 74. (0.00001) RY*( 9) N 9 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 75. (0.00001) RY*(10) N 9 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0022 0.0478 -0.0403 -0.8928 0.0000 0.0000 -0.0470 0.0000 0.0000 -0.4397 -0.0479 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0817 0.9951 -0.0044 0.0532 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0015 0.0000 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0163 0.0000 0.9968 0.0625 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0016 -0.0091 -0.0297 0.1711 0.0000 0.0000 -0.0342 0.0000 0.0000 -0.3170 0.0306 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0003 0.0000 0.0576 0.0182 0.0031 0.0010 0.0000 0.0000 0.9925 0.0000 0.0000 -0.1063 0.0001 81. (0.00021) RY*( 6) B 10 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9214 -0.0004 0.0072 0.0077 -0.1351 0.0000 0.0001 0.0359 0.0000 0.0000 0.3361 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0026 0.7955 0.0000 0.0508 -0.6038 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 84. (0.00000) RY*( 9) B 10 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 85. (0.00001) RY*(10) B 10 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0359 -0.7970 0.0183 0.4052 0.0000 0.0000 -0.3572 0.0000 0.0000 0.2606 -0.0479 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 -0.0371 0.4516 -0.0730 0.8884 0.0000 0.0000 -0.0079 0.0000 0.0001 -0.0109 0.0000 88. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0476 0.0166 0.0000 0.4442 0.8945 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0265 0.1528 0.0135 -0.0776 0.0000 0.0000 -0.2577 0.0000 0.0000 0.1877 0.0306 90. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0003 0.0000 0.0261 0.0083 0.0514 0.0162 0.0000 0.0000 0.5883 0.0000 0.0000 0.8064 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 0.0069 -0.1206 -0.0035 0.0613 0.0000 0.0002 0.2731 -0.0001 0.0000 -0.1992 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.7956 0.0000 0.5484 -0.2576 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 94. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 36.83%)d 1.72( 63.17%) 95. (0.00001) RY*(10) B 11 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0299 0.0338 0.7493 0.0220 0.4878 0.0000 0.0000 0.4043 0.0000 0.0000 0.1790 -0.0479 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 0.0446 -0.5437 -0.0686 0.8352 0.0000 0.0000 0.0054 0.0000 -0.0001 -0.0123 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0476 -0.0156 0.0000 -0.5526 0.8320 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0249 -0.1434 0.0162 -0.0934 0.0000 0.0000 0.2915 0.0000 0.0000 0.1293 0.0306 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 0.0315 0.0099 -0.0483 -0.0153 0.0000 0.0000 0.4043 0.0000 0.0000 -0.9126 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9213 -0.0065 0.1135 -0.0042 0.0739 0.0000 0.0000 -0.3090 0.0000 0.0000 -0.1369 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.27%)d 0.58( 36.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 0.4979 0.3455 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 105. (0.00001) RY*(10) B 12 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 106. (0.01234) BD*( 1) H 1 - N 9 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0016 -0.0295 0.0000 ( 28.08%) -0.5299* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0468 -0.0007 0.8770 0.0130 0.0000 0.0000 0.0013 0.0000 0.0000 0.0121 0.0119 107. (0.00614) BD*( 1) H 2 - B 11 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0171 -0.0087 0.0000 ( 54.03%) -0.7351* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7041 0.0240 0.3579 -0.0122 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0139 0.0098 108. (0.01234) BD*( 1) H 3 - N 8 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0248 -0.0161 0.0000 ( 28.08%) -0.5299* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7361 0.0109 0.4791 0.0071 0.0000 0.0000 0.0111 0.0000 0.0000 0.0049 -0.0119 109. (0.00614) BD*( 1) H 4 - B 10 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0010 0.0192 0.0000 ( 54.03%) -0.7351* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0421 -0.0014 -0.7887 0.0269 0.0000 0.0000 0.0025 0.0000 0.0000 0.0235 0.0098 110. (0.01234) BD*( 1) H 5 - N 7 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0263 0.0134 0.0000 ( 28.08%) -0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7829 0.0116 -0.3979 -0.0059 0.0000 0.0000 0.0098 0.0000 0.0000 -0.0072 0.0119 111. (0.00614) BD*( 1) H 6 - B 12 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0161 -0.0105 0.0000 ( 54.03%) -0.7351* B 12 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6620 -0.0225 0.4308 -0.0147 0.0000 0.0000 -0.0216 0.0000 0.0000 -0.0096 0.0098 112. (0.01539) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6216 0.0142 -0.4772 -0.0071 0.0000 0.0000 -0.0069 0.0000 0.0000 -0.0020 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.6795 0.0576 0.4690 -0.0054 0.0000 0.0000 -0.0433 0.0000 0.0000 -0.0130 0.0206 113. (0.17642) BD*( 2) N 7 - B 10 ( 11.79%) 0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0043 0.0016 0.0000 0.0000 ( 88.21%) -0.9392* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0456 0.0411 0.0000 0.0000 114. (0.01539) BD*( 1) N 7 - B 12 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0192 -0.0141 -0.7834 0.0073 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0072 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0216 -0.0383 0.8254 0.0433 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0452 -0.0206 115. (0.01539) BD*( 1) N 8 - B 10 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6689 -0.0134 -0.4083 -0.0086 0.0000 0.0000 0.0063 0.0000 0.0000 -0.0034 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7256 -0.0567 0.3940 -0.0115 0.0000 0.0000 0.0396 0.0000 0.0000 -0.0219 0.0206 116. (0.01539) BD*( 1) N 8 - B 11 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.1025 0.0133 -0.7769 0.0088 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0070 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0664 0.0335 0.8230 0.0472 0.0000 0.0000 -0.0104 0.0000 0.0000 -0.0440 -0.0206 117. (0.17641) BD*( 2) N 8 - B 11 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0036 0.0029 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0128 -0.0601 0.0000 0.0000 118. (0.01539) BD*( 1) N 9 - B 11 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6881 -0.0007 -0.3751 0.0159 0.0000 0.0000 -0.0061 0.0000 0.0000 -0.0038 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7040 0.0184 0.4314 0.0548 0.0000 0.0000 -0.0387 0.0000 0.0000 -0.0233 0.0206 119. (0.01539) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7241 0.0010 0.2997 -0.0159 0.0000 0.0000 -0.0052 0.0000 0.0000 0.0050 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7459 0.0241 -0.3540 -0.0526 0.0000 0.0000 -0.0329 0.0000 0.0000 0.0310 -0.0206 120. (0.17640) BD*( 2) N 9 - B 12 ( 11.79%) 0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0007 -0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0584 0.0189 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 34.5 90.0 38.6 4.1 90.0 212.2 2.3 8. BD ( 2) N 7 - B 10 90.0 34.5 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 12 90.0 271.6 90.0 267.5 4.1 90.0 93.9 2.3 10. BD ( 1) N 8 - B 10 90.0 151.6 90.0 147.5 4.1 90.0 333.9 2.3 11. BD ( 1) N 8 - B 11 90.0 274.5 90.0 278.6 4.1 90.0 92.2 2.3 12. BD ( 2) N 8 - B 11 90.0 274.5 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 11 90.0 31.6 90.0 27.5 4.1 90.0 213.9 2.3 14. BD ( 1) N 9 - B 12 90.0 154.5 90.0 158.6 4.1 90.0 332.2 2.3 15. BD ( 2) N 9 - B 12 90.0 154.5 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 7 - B 10 90.0 34.5 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 11 90.0 274.5 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 12 90.0 154.5 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) H 1 - N 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 /114. BD*( 1) N 7 - B 12 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /116. BD*( 1) N 8 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /118. BD*( 1) N 9 - B 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 9 /119. BD*( 1) N 9 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 2. BD ( 1) H 2 - B 11 /115. BD*( 1) N 8 - B 10 3.38 0.91 0.050 2. BD ( 1) H 2 - B 11 /119. BD*( 1) N 9 - B 12 3.38 0.91 0.050 3. BD ( 1) H 3 - N 8 / 76. RY*( 1) B 10 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 8 /115. BD*( 1) N 8 - B 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /116. BD*( 1) N 8 - B 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /118. BD*( 1) N 9 - B 11 1.83 1.12 0.040 4. BD ( 1) H 4 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 /114. BD*( 1) N 7 - B 12 3.38 0.91 0.050 4. BD ( 1) H 4 - B 10 /116. BD*( 1) N 8 - B 11 3.38 0.91 0.050 5. BD ( 1) H 5 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 / 96. RY*( 1) B 12 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /114. BD*( 1) N 7 - B 12 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /115. BD*( 1) N 8 - B 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 7 /119. BD*( 1) N 9 - B 12 1.83 1.12 0.040 6. BD ( 1) H 6 - B 12 / 46. RY*( 1) N 7 0.70 1.88 0.032 6. BD ( 1) H 6 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 12 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 12 /118. BD*( 1) N 9 - B 11 3.38 0.91 0.050 7. BD ( 1) N 7 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - B 12 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 12 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /119. BD*( 1) N 9 - B 12 0.63 1.19 0.025 8. BD ( 2) N 7 - B 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 /102. RY*( 7) B 12 1.17 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /120. BD*( 2) N 9 - B 12 37.56 0.33 0.100 9. BD ( 1) N 7 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 12 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 9. BD ( 1) N 7 - B 12 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 12 /110. BD*( 1) H 5 - N 7 1.64 1.18 0.039 9. BD ( 1) N 7 - B 12 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 12 /115. BD*( 1) N 8 - B 10 0.63 1.19 0.025 10. BD ( 1) N 8 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 10. BD ( 1) N 8 - B 10 /107. BD*( 1) H 2 - B 11 1.52 1.20 0.038 10. BD ( 1) N 8 - B 10 /108. BD*( 1) H 3 - N 8 1.64 1.18 0.039 10. BD ( 1) N 8 - B 10 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 10 /116. BD*( 1) N 8 - B 11 5.00 1.19 0.069 10. BD ( 1) N 8 - B 10 /118. BD*( 1) N 9 - B 11 0.63 1.19 0.025 11. BD ( 1) N 8 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 11. BD ( 1) N 8 - B 11 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 11 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 11. BD ( 1) N 8 - B 11 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 11. BD ( 1) N 8 - B 11 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 11. BD ( 1) N 8 - B 11 /115. BD*( 1) N 8 - B 10 5.00 1.19 0.069 12. BD ( 2) N 8 - B 11 / 31. RY*( 2) H 3 0.74 2.54 0.040 12. BD ( 2) N 8 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 12. BD ( 2) N 8 - B 11 / 82. RY*( 7) B 10 1.18 1.08 0.033 12. BD ( 2) N 8 - B 11 /113. BD*( 2) N 7 - B 10 37.57 0.33 0.100 12. BD ( 2) N 8 - B 11 /117. BD*( 2) N 8 - B 11 0.72 0.33 0.014 13. BD ( 1) N 9 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 11 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 13. BD ( 1) N 9 - B 11 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 13. BD ( 1) N 9 - B 11 /111. BD*( 1) H 6 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 11 /114. BD*( 1) N 7 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 11 /119. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 1) N 9 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 14. BD ( 1) N 9 - B 12 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 14. BD ( 1) N 9 - B 12 /107. BD*( 1) H 2 - B 11 1.52 1.20 0.038 14. BD ( 1) N 9 - B 12 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 14. BD ( 1) N 9 - B 12 /116. BD*( 1) N 8 - B 11 0.63 1.19 0.025 14. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 11 5.00 1.19 0.069 15. BD ( 2) N 9 - B 12 / 23. RY*( 2) H 1 0.74 2.54 0.040 15. BD ( 2) N 9 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 15. BD ( 2) N 9 - B 12 / 92. RY*( 7) B 11 1.18 1.08 0.033 15. BD ( 2) N 9 - B 12 /117. BD*( 2) N 8 - B 11 37.56 0.33 0.100 15. BD ( 2) N 9 - B 12 /120. BD*( 2) N 9 - B 12 0.72 0.33 0.014 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 97. RY*( 2) B 12 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /114. BD*( 1) N 7 - B 12 0.75 14.64 0.094 17. CR ( 1) N 8 / 77. RY*( 2) B 10 1.82 14.56 0.145 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 10 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 /119. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 19. CR ( 1) B 10 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 12 2.03 7.16 0.108 19. CR ( 1) B 10 /116. BD*( 1) N 8 - B 11 2.03 7.16 0.108 20. CR ( 1) B 11 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 20. CR ( 1) B 11 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /115. BD*( 1) N 8 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /119. BD*( 1) N 9 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 21. CR ( 1) B 12 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 11 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 117. BD*( 2) N 8 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 117. BD*( 2) N 8 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 120. BD*( 2) N 9 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 120. BD*( 2) N 9 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 9 1.98495 -0.61480 114(v),116(v),119(g),118(g) 96(v),86(v) 2. BD ( 1) H 2 - B 11 1.98670 -0.40394 115(v),119(v),56(v),66(v) 3. BD ( 1) H 3 - N 8 1.98495 -0.61481 112(v),118(v),116(g),115(g) 86(v),76(v) 4. BD ( 1) H 4 - B 10 1.98670 -0.40393 114(v),116(v),46(v),56(v) 5. BD ( 1) H 5 - N 7 1.98495 -0.61480 115(v),119(v),112(g),114(g) 96(v),76(v) 6. BD ( 1) H 6 - B 12 1.98670 -0.40394 118(v),112(v),46(v),66(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68872 114(g),108(v),110(g),111(v) 97(v),119(v) 8. BD ( 2) N 7 - B 10 1.82092 -0.27139 120(v),102(v),98(v),39(v) 113(g) 9. BD ( 1) N 7 - B 12 1.98438 -0.68869 112(g),106(v),110(g),109(v) 77(v),115(v) 10. BD ( 1) N 8 - B 10 1.98438 -0.68870 116(g),110(v),108(g),107(v) 87(v),118(v) 11. BD ( 1) N 8 - B 11 1.98438 -0.68873 115(g),106(v),108(g),109(v) 77(v),112(v) 12. BD ( 2) N 8 - B 11 1.82090 -0.27139 113(v),82(v),78(v),31(v) 117(g) 13. BD ( 1) N 9 - B 11 1.98438 -0.68870 119(g),108(v),106(g),111(v) 97(v),114(v) 14. BD ( 1) N 9 - B 12 1.98438 -0.68872 118(g),110(v),106(g),107(v) 87(v),116(v) 15. BD ( 2) N 9 - B 12 1.82091 -0.27139 117(v),92(v),88(v),23(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13096 77(v),97(v),112(g),114(g) 17. CR ( 1) N 8 1.99943 -14.13097 87(v),77(v),116(g),115(g) 18. CR ( 1) N 9 1.99943 -14.13098 97(v),87(v),119(g),118(g) 19. CR ( 1) B 10 1.99917 -6.65246 114(v),116(v),110(v),108(v) 20. CR ( 1) B 11 1.99917 -6.65247 115(v),119(v),108(v),106(v) 21. CR ( 1) B 12 1.99917 -6.65246 118(v),112(v),106(v),110(v) 22. RY*( 1) H 1 0.00102 0.69911 23. RY*( 2) H 1 0.00039 2.26809 24. RY*( 3) H 1 0.00035 2.51062 25. RY*( 4) H 1 0.00001 3.01239 26. RY*( 1) H 2 0.00026 0.73512 27. RY*( 2) H 2 0.00001 2.84730 28. RY*( 3) H 2 0.00001 2.51509 29. RY*( 4) H 2 0.00001 2.22599 30. RY*( 1) H 3 0.00102 0.69912 31. RY*( 2) H 3 0.00039 2.26809 32. RY*( 3) H 3 0.00035 2.51063 33. RY*( 4) H 3 0.00001 3.01237 34. RY*( 1) H 4 0.00026 0.73511 35. RY*( 2) H 4 0.00001 2.40109 36. RY*( 3) H 4 0.00001 2.96131 37. RY*( 4) H 4 0.00001 2.22599 38. RY*( 1) H 5 0.00102 0.69912 39. RY*( 2) H 5 0.00039 2.26810 40. RY*( 3) H 5 0.00035 2.51063 41. RY*( 4) H 5 0.00001 3.01239 42. RY*( 1) H 6 0.00025 0.73513 43. RY*( 2) H 6 0.00001 2.79538 44. RY*( 3) H 6 0.00001 2.56702 45. RY*( 4) H 6 0.00001 2.22599 46. RY*( 1) N 7 0.00156 1.47218 47. RY*( 2) N 7 0.00095 1.19037 48. RY*( 3) N 7 0.00010 2.12764 49. RY*( 4) N 7 0.00009 1.25282 50. RY*( 5) N 7 0.00004 1.98327 51. RY*( 6) N 7 0.00003 2.50496 52. RY*( 7) N 7 0.00002 3.43997 53. RY*( 8) N 7 0.00000 1.51115 54. RY*( 9) N 7 0.00001 2.49167 55. RY*( 10) N 7 0.00001 2.22185 56. RY*( 1) N 8 0.00156 1.47218 57. RY*( 2) N 8 0.00095 1.19036 58. RY*( 3) N 8 0.00010 2.12727 59. RY*( 4) N 8 0.00009 1.25330 60. RY*( 5) N 8 0.00004 1.98326 61. RY*( 6) N 8 0.00003 2.50497 62. RY*( 7) N 8 0.00002 3.44185 63. RY*( 8) N 8 0.00000 1.51066 64. RY*( 9) N 8 0.00001 2.48957 65. RY*( 10) N 8 0.00001 2.22240 66. RY*( 1) N 9 0.00156 1.47226 67. RY*( 2) N 9 0.00095 1.19037 68. RY*( 3) N 9 0.00010 2.12744 69. RY*( 4) N 9 0.00009 1.25358 70. RY*( 5) N 9 0.00004 1.98326 71. RY*( 6) N 9 0.00003 2.50495 72. RY*( 7) N 9 0.00002 3.43743 73. RY*( 8) N 9 0.00000 1.51040 74. RY*( 9) N 9 0.00001 2.49541 75. RY*( 10) N 9 0.00001 2.22083 76. RY*( 1) B 10 0.00332 0.91843 77. RY*( 2) B 10 0.00272 0.42622 78. RY*( 3) B 10 0.00202 1.57570 79. RY*( 4) B 10 0.00072 0.92292 80. RY*( 5) B 10 0.00042 2.00894 81. RY*( 6) B 10 0.00021 2.78010 82. RY*( 7) B 10 0.00012 0.81016 83. RY*( 8) B 10 0.00000 1.14444 84. RY*( 9) B 10 0.00000 2.16899 85. RY*( 10) B 10 0.00001 1.88896 86. RY*( 1) B 11 0.00332 0.91842 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57569 89. RY*( 4) B 11 0.00072 0.92297 90. RY*( 5) B 11 0.00042 2.00895 91. RY*( 6) B 11 0.00021 2.78008 92. RY*( 7) B 11 0.00012 0.81003 93. RY*( 8) B 11 0.00000 2.16664 94. RY*( 9) B 11 0.00000 1.14464 95. RY*( 10) B 11 0.00001 1.89138 96. RY*( 1) B 12 0.00332 0.91854 97. RY*( 2) B 12 0.00272 0.42622 98. RY*( 3) B 12 0.00202 1.57573 99. RY*( 4) B 12 0.00072 0.92299 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78010 102. RY*( 7) B 12 0.00012 0.81026 103. RY*( 8) B 12 0.00000 2.16666 104. RY*( 9) B 12 0.00000 1.14437 105. RY*( 10) B 12 0.00001 1.89132 106. BD*( 1) H 1 - N 9 0.01234 0.49137 107. BD*( 1) H 2 - B 11 0.00614 0.50974 108. BD*( 1) H 3 - N 8 0.01234 0.49137 109. BD*( 1) H 4 - B 10 0.00614 0.50974 110. BD*( 1) H 5 - N 7 0.01234 0.49138 111. BD*( 1) H 6 - B 12 0.00614 0.50973 112. BD*( 1) N 7 - B 10 0.01539 0.50522 113. BD*( 2) N 7 - B 10 0.17642 0.06321 117(v),120(v),82(g),78(g) 114. BD*( 1) N 7 - B 12 0.01539 0.50518 115. BD*( 1) N 8 - B 10 0.01539 0.50518 116. BD*( 1) N 8 - B 11 0.01539 0.50522 117. BD*( 2) N 8 - B 11 0.17641 0.06322 120(v),113(v),92(g),88(g) 118. BD*( 1) N 9 - B 11 0.01539 0.50518 119. BD*( 1) N 9 - B 12 0.01539 0.50521 120. BD*( 2) N 9 - B 12 0.17640 0.06322 117(v),113(v),102(g),98(g) ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 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 --- -12.0044 0.0009 0.0011 0.0013 6.6302 12.3135 Low frequencies --- 288.6114 290.3380 404.2361 Diagonal vibrational polarizability: 7.3604860 7.3609052 14.1324238 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 -- 288.6114 290.3379 404.2356 Red. masses -- 2.9272 2.9244 1.9256 Frc consts -- 0.1437 0.1452 0.1854 IR Inten -- 0.0000 0.0000 23.6157 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 0.16 2 1 0.00 0.00 0.65 0.00 0.00 -0.26 0.00 0.00 0.53 3 1 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 0.16 4 1 0.00 0.00 -0.10 0.00 0.00 0.69 0.00 0.00 0.53 5 1 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 0.16 6 1 0.00 0.00 -0.55 0.00 0.00 -0.43 0.00 0.00 0.53 7 7 0.00 0.00 0.23 0.00 0.00 -0.09 0.00 0.00 -0.13 8 7 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 9 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 10 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 11 5 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 0.10 12 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 4 5 6 A A A Frequencies -- 525.2102 525.2753 709.3176 Red. masses -- 6.4524 6.4501 1.1572 Frc consts -- 1.0487 1.0486 0.3430 IR Inten -- 0.6320 0.6398 0.0058 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.16 0.00 0.07 0.32 0.00 0.00 0.00 -0.05 2 1 -0.32 0.15 0.00 -0.10 -0.23 0.00 0.00 0.00 0.11 3 1 0.24 -0.02 0.00 0.21 0.25 0.00 0.00 0.00 0.72 4 1 -0.23 0.16 0.00 -0.10 -0.32 0.00 0.00 0.00 0.01 5 1 0.32 -0.16 0.00 0.07 0.16 0.00 0.00 0.00 -0.66 6 1 -0.27 0.08 0.00 -0.18 -0.28 0.00 0.00 0.00 -0.12 7 7 0.32 -0.17 0.00 -0.09 -0.16 0.00 0.00 0.00 0.06 8 7 0.08 0.23 0.00 0.31 0.09 0.00 0.00 0.00 -0.07 9 7 -0.15 -0.18 0.00 -0.10 0.32 0.00 0.00 0.00 0.01 10 5 0.11 0.18 0.00 0.08 -0.31 0.00 0.00 0.00 0.00 11 5 -0.32 0.17 0.00 0.07 0.11 0.00 0.00 0.00 -0.04 12 5 -0.10 -0.20 0.00 -0.29 -0.11 0.00 0.00 0.00 0.05 7 8 9 A A A Frequencies -- 711.0086 732.3322 864.4390 Red. masses -- 1.1574 1.2621 7.4064 Frc consts -- 0.3447 0.3988 3.2608 IR Inten -- 0.1372 59.6924 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.77 0.00 0.00 0.60 -0.02 0.41 0.00 2 1 0.00 0.00 0.07 0.00 0.00 0.08 -0.02 0.01 0.00 3 1 0.00 0.00 -0.37 0.00 0.00 0.54 -0.34 -0.22 0.00 4 1 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 -0.02 0.00 5 1 0.00 0.00 -0.47 0.00 0.00 0.55 0.37 -0.18 0.00 6 1 0.00 0.00 0.06 0.00 0.00 0.09 0.02 0.01 0.00 7 7 0.00 0.00 0.04 0.00 0.00 0.02 0.36 -0.18 0.00 8 7 0.00 0.00 0.03 0.00 0.00 0.03 -0.34 -0.22 0.00 9 7 0.00 0.00 -0.08 0.00 0.00 0.02 -0.02 0.40 0.00 10 5 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 -0.01 0.00 11 5 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.01 0.00 0.00 12 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.01 0.00 0.00 10 11 12 A A A Frequencies -- 927.4034 927.7647 936.9589 Red. masses -- 1.4794 1.4800 1.4551 Frc consts -- 0.7497 0.7506 0.7526 IR Inten -- 0.0480 0.0111 236.1311 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.07 0.00 0.00 0.17 0.00 0.00 -0.28 2 1 0.00 0.00 0.78 0.00 0.00 -0.10 0.00 0.00 0.48 3 1 0.00 0.00 -0.11 0.00 0.00 -0.15 0.00 0.00 -0.27 4 1 0.00 0.00 -0.29 0.00 0.00 0.72 0.00 0.00 0.49 5 1 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.28 6 1 0.00 0.00 -0.47 0.00 0.00 -0.61 0.00 0.00 0.50 7 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 8 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 9 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 10 5 0.00 0.00 0.06 0.00 0.00 -0.16 0.00 0.00 -0.10 11 5 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.10 12 5 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.10 13 14 15 A A A Frequencies -- 944.3859 944.7597 944.9131 Red. masses -- 1.6474 1.8075 4.3566 Frc consts -- 0.8656 0.9505 2.2918 IR Inten -- 0.0041 0.0036 0.0004 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.06 0.00 -0.23 -0.08 0.00 0.14 0.04 0.00 2 1 0.28 0.63 0.00 0.26 0.04 0.00 0.20 -0.19 0.00 3 1 -0.13 0.03 0.00 -0.14 0.27 0.00 0.09 -0.15 0.00 4 1 0.48 -0.08 0.00 -0.51 -0.03 0.00 0.28 0.41 0.00 5 1 0.12 0.29 0.00 0.11 0.02 0.00 -0.07 -0.01 0.00 6 1 -0.22 0.11 0.00 -0.40 0.53 0.00 -0.10 -0.52 0.00 7 7 0.00 0.05 0.00 0.08 -0.03 0.00 -0.04 0.01 0.00 8 7 -0.08 -0.03 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 9 7 0.04 -0.06 0.00 -0.03 -0.06 0.00 0.02 0.04 0.00 10 5 0.08 -0.09 0.00 -0.08 -0.01 0.00 0.03 0.38 0.00 11 5 0.02 0.11 0.00 0.19 -0.07 0.00 0.22 -0.12 0.00 12 5 -0.12 -0.04 0.00 -0.09 0.06 0.00 -0.26 -0.24 0.00 16 17 18 A A A Frequencies -- 1051.8681 1080.5424 1080.8366 Red. masses -- 1.0306 1.2595 1.2603 Frc consts -- 0.6718 0.8664 0.8675 IR Inten -- 0.0000 0.1979 0.1997 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.02 0.00 0.36 -0.01 0.00 0.50 0.05 0.00 2 1 -0.22 -0.44 0.00 -0.24 -0.46 0.00 -0.02 0.07 0.00 3 1 -0.16 0.25 0.00 -0.17 0.20 0.00 0.29 -0.48 0.00 4 1 0.49 0.03 0.00 -0.30 -0.06 0.00 -0.42 0.01 0.00 5 1 -0.14 -0.27 0.00 0.28 0.55 0.00 -0.06 -0.04 0.00 6 1 -0.27 0.41 0.00 0.08 -0.21 0.00 -0.28 0.38 0.00 7 7 -0.01 -0.02 0.00 0.04 0.09 0.00 -0.04 0.01 0.00 8 7 -0.01 0.02 0.00 -0.05 0.02 0.00 0.03 -0.08 0.00 9 7 0.02 0.00 0.00 0.06 -0.03 0.00 0.08 0.02 0.00 10 5 -0.01 0.00 0.00 -0.01 -0.04 0.00 -0.02 0.03 0.00 11 5 0.00 0.01 0.00 -0.02 -0.02 0.00 -0.05 0.03 0.00 12 5 0.00 -0.01 0.00 -0.03 -0.03 0.00 -0.03 0.01 0.00 19 20 21 A A A Frequencies -- 1245.2820 1314.1369 1399.9864 Red. masses -- 4.3356 1.4690 1.9472 Frc consts -- 3.9612 1.4947 2.2486 IR Inten -- 0.0001 0.0004 10.9445 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 0.02 0.00 0.51 0.03 0.00 -0.43 -0.09 0.00 2 1 0.13 0.25 0.00 0.11 0.22 0.00 -0.23 -0.39 0.00 3 1 -0.21 0.32 0.00 -0.28 0.43 0.00 0.02 -0.18 0.00 4 1 -0.29 -0.02 0.00 -0.24 -0.01 0.00 -0.32 -0.09 0.00 5 1 -0.17 -0.34 0.00 -0.23 -0.46 0.00 -0.29 -0.51 0.00 6 1 0.15 -0.24 0.00 0.13 -0.21 0.00 -0.02 -0.16 0.00 7 7 -0.07 -0.13 0.00 0.05 0.10 0.00 0.01 0.07 0.00 8 7 -0.08 0.12 0.00 0.06 -0.09 0.00 -0.08 -0.03 0.00 9 7 0.15 0.01 0.00 -0.11 -0.01 0.00 0.05 -0.06 0.00 10 5 0.29 0.02 0.00 -0.01 0.00 0.00 0.15 -0.05 0.00 11 5 -0.13 -0.26 0.00 0.01 0.01 0.00 0.07 0.18 0.00 12 5 -0.16 0.24 0.00 0.01 -0.01 0.00 -0.09 0.01 0.00 22 23 24 A A A Frequencies -- 1400.4747 1492.0528 1492.3519 Red. masses -- 1.9493 4.2285 4.2289 Frc consts -- 2.2526 5.5463 5.5491 IR Inten -- 10.9500 493.8459 493.9408 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 0.04 0.00 -0.43 0.04 0.00 0.43 0.09 0.00 2 1 -0.04 0.15 0.00 0.06 0.24 0.00 0.20 -0.03 0.00 3 1 -0.34 0.48 0.00 0.16 -0.08 0.00 0.30 -0.50 0.00 4 1 -0.33 0.06 0.00 0.18 -0.13 0.00 -0.17 -0.15 0.00 5 1 -0.01 0.18 0.00 -0.24 -0.53 0.00 -0.15 -0.10 0.00 6 1 -0.27 0.36 0.00 -0.20 -0.05 0.00 -0.09 0.23 0.00 7 7 -0.08 0.02 0.00 0.15 0.23 0.00 -0.05 0.11 0.00 8 7 0.02 -0.07 0.00 0.04 0.11 0.00 -0.17 0.22 0.00 9 7 0.05 0.06 0.00 0.20 0.08 0.00 -0.20 0.06 0.00 10 5 0.14 0.06 0.00 -0.18 -0.13 0.00 0.19 -0.11 0.00 11 5 -0.09 -0.01 0.00 -0.16 -0.21 0.00 0.12 -0.14 0.00 12 5 0.09 -0.18 0.00 -0.10 -0.15 0.00 0.18 -0.19 0.00 25 26 27 A A A Frequencies -- 2640.8703 2641.1078 2650.9069 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5146 4.5154 4.5583 IR Inten -- 283.4982 283.5364 0.0777 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 2 1 0.29 -0.15 0.00 -0.66 0.33 0.00 0.52 -0.26 0.00 3 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 4 1 -0.03 0.46 0.00 -0.03 0.66 0.00 -0.03 0.58 0.00 5 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 6 1 0.69 0.45 0.00 -0.07 -0.05 0.00 -0.47 -0.31 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 11 5 -0.03 0.02 0.00 0.06 -0.03 0.00 -0.05 0.03 0.00 12 5 -0.07 -0.04 0.00 0.01 0.01 0.00 0.05 0.03 0.00 28 29 30 A A A Frequencies -- 3641.2029 3642.8791 3643.3157 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4115 8.4141 8.4161 IR Inten -- 0.8718 39.4859 39.0631 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.58 0.00 -0.04 0.70 0.00 -0.02 0.41 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.38 -0.25 0.00 -0.11 -0.07 0.00 0.73 0.48 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.59 -0.30 0.00 -0.62 0.32 0.00 0.22 -0.11 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 0.00 8 7 0.03 0.02 0.00 0.01 0.01 0.00 -0.05 -0.03 0.00 9 7 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55784 342.56032 685.11815 X 0.99867 0.05155 0.00000 Y -0.05155 0.99867 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26843 5.26839 2.63420 Zero-point vibrational energy 245801.3 (Joules/Mol) 58.74792 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.25 417.73 581.60 755.66 755.75 (Kelvin) 1020.55 1022.98 1053.66 1243.73 1334.33 1334.84 1348.07 1358.76 1359.30 1359.52 1513.40 1554.66 1555.08 1791.68 1890.75 2014.27 2014.97 2146.73 2147.16 3799.62 3799.96 3814.06 5238.87 5241.28 5241.91 Zero-point correction= 0.093621 (Hartree/Particle) Thermal correction to Energy= 0.098832 Thermal correction to Enthalpy= 0.099776 Thermal correction to Gibbs Free Energy= 0.065494 Sum of electronic and zero-point Energies= -242.590976 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584821 Sum of electronic and thermal Free Energies= -242.619102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.018 20.444 72.151 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.240 14.483 7.169 Vibration 1 0.685 1.695 1.482 Vibration 2 0.686 1.692 1.472 Vibration 3 0.769 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.749359D-30 -30.125310 -69.366090 Total V=0 0.865292D+13 12.937163 29.788918 Vib (Bot) 0.257257D-42 -42.589634 -98.066255 Vib (Bot) 1 0.663099D+00 -0.178422 -0.410831 Vib (Bot) 2 0.658537D+00 -0.181420 -0.417735 Vib (Bot) 3 0.439551D+00 -0.356991 -0.822002 Vib (Bot) 4 0.305861D+00 -0.514476 -1.184624 Vib (Bot) 5 0.305805D+00 -0.514556 -1.184808 Vib (V=0) 0.297057D+01 0.472840 1.088753 Vib (V=0) 1 0.133048D+01 0.124009 0.285541 Vib (V=0) 2 0.132684D+01 0.122820 0.282803 Vib (V=0) 3 0.116574D+01 0.066600 0.153353 Vib (V=0) 4 0.108613D+01 0.035883 0.082623 Vib (V=0) 5 0.108610D+01 0.035871 0.082596 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101500D+06 5.006465 11.527811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007274 -0.000045287 0.000000185 2 1 -0.000079381 0.000041752 -0.000001109 3 1 0.000037136 0.000023758 -0.000000102 4 1 0.000002645 -0.000088673 -0.000000655 5 1 -0.000036138 0.000022537 0.000000240 6 1 0.000073165 0.000048449 0.000000023 7 7 0.000020641 0.000032201 0.000000561 8 7 -0.000063233 -0.000042695 -0.000001954 9 7 0.000004028 0.000025867 -0.000000827 10 5 -0.000013096 0.000203797 0.000001392 11 5 0.000197027 -0.000081150 0.000003663 12 5 -0.000150066 -0.000140554 -0.000001418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203797 RMS 0.000068080 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 --- 0.00857 0.00866 0.01375 0.02654 0.03930 Eigenvalues --- 0.03932 0.04349 0.04712 0.04728 0.05458 Eigenvalues --- 0.05462 0.08142 0.08145 0.13845 0.16551 Eigenvalues --- 0.16598 0.17014 0.17468 0.22387 0.32873 Eigenvalues --- 0.32894 0.59998 0.60013 0.71553 0.74212 Eigenvalues --- 0.99783 0.99839 1.15117 1.15147 1.15363 Angle between quadratic step and forces= 34.52 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000005 0.000003 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.19254 0.00001 0.00000 0.00007 0.00007 -0.19247 Y1 4.56762 -0.00005 0.00000 -0.00019 -0.00020 4.56743 Z1 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 X2 -4.43156 -0.00008 0.00000 0.00001 0.00001 -4.43156 Y2 2.31550 0.00004 0.00000 0.00007 0.00007 2.31557 Z2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X3 -3.85940 0.00004 0.00000 -0.00005 -0.00006 -3.85946 Y3 -2.45057 0.00002 0.00000 -0.00004 -0.00004 -2.45062 Z3 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X4 0.21048 0.00000 0.00000 0.00012 0.00010 0.21058 Y4 -4.99559 -0.00009 0.00000 -0.00002 -0.00003 -4.99561 Z4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 X5 4.05195 -0.00004 0.00000 -0.00016 -0.00017 4.05178 Y5 -2.11708 0.00002 0.00000 0.00015 0.00014 -2.11693 Z5 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00001 X6 4.22106 0.00007 0.00000 0.00013 0.00012 4.22119 Y6 2.68010 0.00005 0.00000 0.00012 0.00011 2.68021 Z6 0.00006 0.00000 0.00000 -0.00006 -0.00005 0.00001 X7 2.36072 0.00002 0.00000 -0.00006 -0.00007 2.36064 Y7 -1.23347 0.00003 0.00000 0.00014 0.00013 -1.23334 Z7 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 X8 -2.24857 -0.00006 0.00000 -0.00015 -0.00015 -2.24873 Y8 -1.42769 -0.00004 0.00000 -0.00010 -0.00010 -1.42780 Z8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X9 -0.11214 0.00000 0.00000 0.00007 0.00007 -0.11208 Y9 2.66116 0.00003 0.00000 -0.00008 -0.00009 2.66107 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.11547 -0.00001 0.00000 -0.00007 -0.00008 0.11539 Y10 -2.73948 0.00020 0.00000 0.00036 0.00035 -2.73913 Z10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X11 -2.43021 0.00020 0.00000 0.00033 0.00032 -2.42989 Y11 1.26974 -0.00008 0.00000 -0.00018 -0.00018 1.26956 Z11 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 X12 2.31474 -0.00015 0.00000 -0.00015 -0.00015 2.31459 Y12 1.46975 -0.00014 0.00000 -0.00016 -0.00016 1.46959 Z12 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.236213D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:50:50 2018.