Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1852. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 2\Inorganic Lab 052018\Project\bd316borazineexptfreq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,savenbo) geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 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=-5,75=-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=2,8=2,9=2,10=2,18=1,28=1,40=1,73=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ Borazine 631G freq ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.1152 -1.58962 0.00001 H 2.22564 0.94812 0. H 0.31904 2.62662 0.00002 H -1.93392 1.45339 0. H -2.43426 -1.03702 -0.00001 H -0.2917 -2.4015 0. B -1.33475 -0.5686 0. B 1.15979 -0.87161 0. B 0.17495 1.44021 0.00001 N -0.16996 -1.39916 0.00001 N 1.29672 0.55239 -0.00001 N -1.12675 0.84677 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 1 0 2.115200 -1.589616 0.000006 2 1 0 2.225644 0.948118 0.000003 3 1 0 0.319042 2.626617 0.000022 4 1 0 -1.933918 1.453389 0.000004 5 1 0 -2.434262 -1.037016 -0.000007 6 1 0 -0.291698 -2.401501 0.000004 7 5 0 -1.334752 -0.568598 -0.000003 8 5 0 1.159791 -0.871611 0.000001 9 5 0 0.174947 1.440205 0.000005 10 7 0 -0.169957 -1.399161 0.000005 11 7 0 1.296716 0.552394 -0.000009 12 7 0 -1.126750 0.846770 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540136 0.000000 3 H 4.582882 2.540175 0.000000 4 H 5.065100 4.190138 2.540136 0.000000 5 H 4.582900 5.065124 4.582891 2.540170 0.000000 6 H 2.540141 4.190102 5.065074 4.190115 2.540157 7 B 3.597867 3.869993 3.597837 2.108893 1.195131 8 B 1.195131 2.108899 3.597841 3.869969 3.597857 9 B 3.597832 2.108912 1.195130 2.108906 3.597860 10 N 2.293080 3.353897 4.055368 3.353893 2.293082 11 N 2.293060 1.009705 2.293087 3.353921 4.055419 12 N 4.055394 3.353926 2.293070 1.009706 2.293085 6 7 8 9 10 6 H 0.000000 7 B 2.108908 0.000000 8 B 2.108882 2.512879 0.000000 9 B 3.869943 2.512863 2.512849 0.000000 10 N 1.009706 1.430588 1.430573 2.860237 0.000000 11 N 3.353887 2.860288 1.430573 1.430585 2.441249 12 N 3.353890 1.430570 2.860263 1.430587 2.441241 11 12 11 N 0.000000 12 N 2.441279 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 2.118352 -1.585413 0.000006 2 1 0 2.223757 0.952535 0.000003 3 1 0 0.313827 2.627245 0.000022 4 1 0 -1.936800 1.449547 0.000004 5 1 0 -2.432198 -1.041846 -0.000007 6 1 0 -0.286930 -2.402075 0.000004 7 5 0 -1.333621 -0.571247 -0.000003 8 5 0 1.161519 -0.869307 0.000001 9 5 0 0.172087 1.440550 0.000005 10 7 0 -0.167179 -1.399495 0.000005 11 7 0 1.295617 0.554967 -0.000009 12 7 0 -1.128429 0.844532 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689851 5.2688337 2.6344547 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 197.7512194775 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= 5.84D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=27367412. 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. DSYEVD-2 returned Info= 181 IAlg= 4 N= 120 NDim= 120 NE2= 6490586 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684599508 A.U. after 11 cycles NFock= 11 Conv=0.81D-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=27305461. 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 3.32D+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= 3.04D+00 4.88D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.29D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.89D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.15D-05. 26 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.26D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.17D-14 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-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 -14.31547 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88857 -0.83517 -0.83516 -0.55138 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43405 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28691 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45505 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76390 0.76392 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87419 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12894 1.20964 1.20965 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30851 1.30852 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42172 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80269 1.80271 1.84802 1.84803 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93279 1.98905 2.14875 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35662 2.37698 2.37699 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49610 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11334 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44211 3.44212 3.56578 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16630 4.31307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779633 -0.003445 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003445 0.455249 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779633 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455250 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779631 -0.003445 6 H -0.003446 -0.000107 0.000008 -0.000107 -0.003445 0.455254 7 B 0.002909 0.000833 0.002909 -0.030046 0.383122 -0.030046 8 B 0.383121 -0.030045 0.002909 0.000832 0.002909 -0.030046 9 B 0.002909 -0.030045 0.383120 -0.030043 0.002909 0.000833 10 N -0.037329 0.002242 -0.000062 0.002242 -0.037328 0.356215 11 N -0.037332 0.356215 -0.037329 0.002241 -0.000062 0.002242 12 N -0.000062 0.002241 -0.037331 0.356214 -0.037328 0.002242 7 8 9 10 11 12 1 H 0.002909 0.383121 0.002909 -0.037329 -0.037332 -0.000062 2 H 0.000833 -0.030045 -0.030045 0.002242 0.356215 0.002241 3 H 0.002909 0.002909 0.383120 -0.000062 -0.037329 -0.037331 4 H -0.030046 0.000832 -0.030043 0.002242 0.002241 0.356214 5 H 0.383122 0.002909 0.002909 -0.037328 -0.000062 -0.037328 6 H -0.030046 -0.030046 0.000833 0.356215 0.002242 0.002242 7 B 3.477733 -0.009020 -0.009026 0.460198 -0.017051 0.460197 8 B -0.009020 3.477718 -0.009021 0.460198 0.460195 -0.017049 9 B -0.009026 -0.009021 3.477715 -0.017051 0.460199 0.460186 10 N 0.460198 0.460198 -0.017051 6.334853 -0.026618 -0.026626 11 N -0.017051 0.460195 0.460199 -0.026618 6.334855 -0.026617 12 N 0.460197 -0.017049 0.460186 -0.026626 -0.026617 6.334875 Mulliken charges: 1 1 H -0.086770 2 H 0.250408 3 H -0.086769 4 H 0.250407 5 H -0.086771 6 H 0.250406 7 B 0.307289 8 B 0.307299 9 B 0.307315 10 N -0.470932 11 N -0.470939 12 N -0.470942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220518 8 B 0.220529 9 B 0.220546 10 N -0.220527 11 N -0.220531 12 N -0.220535 APT charges: 1 1 H -0.206463 2 H 0.188945 3 H -0.206460 4 H 0.188941 5 H -0.206455 6 H 0.188944 7 B 0.838061 8 B 0.838053 9 B 0.838005 10 N -0.820535 11 N -0.820526 12 N -0.820508 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631605 8 B 0.631589 9 B 0.631545 10 N -0.631591 11 N -0.631581 12 N -0.631567 Electronic spatial extent (au): = 476.2361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2457 YY= -33.2459 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1918 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0275 YYY= -13.4917 ZZZ= 0.0000 XYY= -5.0273 XXY= 13.4922 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8730 YYYY= -303.8680 ZZZZ= -36.6051 XXXY= 0.0002 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7542 YYZZ= -61.7530 XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 1.977512194775D+02 E-N=-9.595046373798D+02 KE= 2.403802980595D+02 Exact polarizability: 62.444 -0.001 62.443 0.000 0.000 27.642 Approx polarizability: 84.821 0.000 84.820 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: Borazine 631G freq 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) 1.07585 0.00992 2 H 1 S Ryd( 2S) 0.00025 0.73752 3 H 1 px Ryd( 2p) 0.00027 2.76066 4 H 1 py Ryd( 2p) 0.00016 2.60176 5 H 1 pz Ryd( 2p) 0.00001 2.22592 6 H 2 S Val( 1S) 0.56571 0.16532 7 H 2 S Ryd( 2S) 0.00101 0.62895 8 H 2 px Ryd( 2p) 0.00051 3.00259 9 H 2 py Ryd( 2p) 0.00038 2.60092 10 H 2 pz Ryd( 2p) 0.00039 2.26812 11 H 3 S Val( 1S) 1.07585 0.00992 12 H 3 S Ryd( 2S) 0.00025 0.73751 13 H 3 px Ryd( 2p) 0.00001 2.40734 14 H 3 py Ryd( 2p) 0.00041 2.95508 15 H 3 pz Ryd( 2p) 0.00001 2.22591 16 H 4 S Val( 1S) 0.56571 0.16532 17 H 4 S Ryd( 2S) 0.00101 0.62896 18 H 4 px Ryd( 2p) 0.00047 2.88382 19 H 4 py Ryd( 2p) 0.00042 2.71969 20 H 4 pz Ryd( 2p) 0.00039 2.26812 21 H 5 S Val( 1S) 1.07584 0.00992 22 H 5 S Ryd( 2S) 0.00025 0.73751 23 H 5 px Ryd( 2p) 0.00035 2.87562 24 H 5 py Ryd( 2p) 0.00007 2.48680 25 H 5 pz Ryd( 2p) 0.00001 2.22591 26 H 6 S Val( 1S) 0.56571 0.16532 27 H 6 S Ryd( 2S) 0.00101 0.62896 28 H 6 px Ryd( 2p) 0.00035 2.51886 29 H 6 py Ryd( 2p) 0.00053 3.08466 30 H 6 pz Ryd( 2p) 0.00039 2.26812 31 B 7 S Cor( 1S) 1.99917 -6.65183 32 B 7 S Val( 2S) 0.62936 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77040 34 B 7 S Ryd( 4S) 0.00018 3.14010 35 B 7 px Val( 2p) 0.71655 0.19830 36 B 7 px Ryd( 3p) 0.00350 0.59508 37 B 7 py Val( 2p) 0.52260 0.19287 38 B 7 py Ryd( 3p) 0.00461 0.47600 39 B 7 pz Val( 2p) 0.37018 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44320 41 B 7 dxy Ryd( 3d) 0.00162 2.14889 42 B 7 dxz Ryd( 3d) 0.00066 1.51905 43 B 7 dyz Ryd( 3d) 0.00108 1.56865 44 B 7 dx2y2 Ryd( 3d) 0.00165 2.13795 45 B 7 dz2 Ryd( 3d) 0.00050 1.90432 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62935 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77042 49 B 8 S Ryd( 4S) 0.00018 3.14009 50 B 8 px Val( 2p) 0.65921 0.19670 51 B 8 px Ryd( 3p) 0.00383 0.55988 52 B 8 py Val( 2p) 0.57995 0.19447 53 B 8 py Ryd( 3p) 0.00428 0.51121 54 B 8 pz Val( 2p) 0.37018 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44321 56 B 8 dxy Ryd( 3d) 0.00141 2.23908 57 B 8 dxz Ryd( 3d) 0.00078 1.53372 58 B 8 dyz Ryd( 3d) 0.00096 1.55398 59 B 8 dx2y2 Ryd( 3d) 0.00186 2.04777 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62936 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77040 64 B 9 S Ryd( 4S) 0.00018 3.14012 65 B 9 px Val( 2p) 0.48296 0.19175 66 B 9 px Ryd( 3p) 0.00484 0.45166 67 B 9 py Val( 2p) 0.75618 0.19941 68 B 9 py Ryd( 3p) 0.00328 0.61944 69 B 9 pz Val( 2p) 0.37018 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44321 71 B 9 dxy Ryd( 3d) 0.00187 2.04229 72 B 9 dxz Ryd( 3d) 0.00117 1.57878 73 B 9 dyz Ryd( 3d) 0.00057 1.50891 74 B 9 dx2y2 Ryd( 3d) 0.00139 2.24453 75 B 9 dz2 Ryd( 3d) 0.00050 1.90432 76 N 10 S Cor( 1S) 1.99943 -14.13061 77 N 10 S Val( 2S) 1.38320 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59086 79 N 10 S Ryd( 4S) 0.00002 3.78945 80 N 10 px Val( 2p) 1.60013 -0.28087 81 N 10 px Ryd( 3p) 0.00096 1.15628 82 N 10 py Val( 2p) 1.48784 -0.22418 83 N 10 py Ryd( 3p) 0.00236 1.27926 84 N 10 pz Val( 2p) 1.62703 -0.22314 85 N 10 pz Ryd( 3p) 0.00005 0.82006 86 N 10 dxy Ryd( 3d) 0.00016 2.55226 87 N 10 dxz Ryd( 3d) 0.00004 1.98279 88 N 10 dyz Ryd( 3d) 0.00007 1.94457 89 N 10 dx2y2 Ryd( 3d) 0.00038 2.72103 90 N 10 dz2 Ryd( 3d) 0.00040 2.36146 91 N 11 S Cor( 1S) 1.99943 -14.13061 92 N 11 S Val( 2S) 1.38320 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59086 94 N 11 S Ryd( 4S) 0.00002 3.78947 95 N 11 px Val( 2p) 1.50413 -0.23241 96 N 11 px Ryd( 3p) 0.00215 1.26144 97 N 11 py Val( 2p) 1.58384 -0.27265 98 N 11 py Ryd( 3p) 0.00116 1.17411 99 N 11 pz Val( 2p) 1.62703 -0.22314 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00027 2.64120 102 N 11 dxz Ryd( 3d) 0.00007 1.95012 103 N 11 dyz Ryd( 3d) 0.00005 1.97724 104 N 11 dx2y2 Ryd( 3d) 0.00026 2.63209 105 N 11 dz2 Ryd( 3d) 0.00040 2.36146 106 N 12 S Cor( 1S) 1.99943 -14.13061 107 N 12 S Val( 2S) 1.38320 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59081 109 N 12 S Ryd( 4S) 0.00002 3.78950 110 N 12 px Val( 2p) 1.52770 -0.24430 111 N 12 px Ryd( 3p) 0.00186 1.23560 112 N 12 py Val( 2p) 1.56027 -0.26075 113 N 12 py Ryd( 3p) 0.00146 1.19993 114 N 12 pz Val( 2p) 1.62703 -0.22314 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00037 2.71647 117 N 12 dxz Ryd( 3d) 0.00006 1.95813 118 N 12 dyz Ryd( 3d) 0.00005 1.96923 119 N 12 dx2y2 Ryd( 3d) 0.00016 2.55682 120 N 12 dz2 Ryd( 3d) 0.00040 2.36146 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43201 0.00000 0.56571 0.00228 0.56799 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43200 0.00000 0.56571 0.00228 0.56800 H 5 -0.07654 0.00000 1.07584 0.00069 1.07654 H 6 0.43200 0.00000 0.56571 0.00228 0.56800 B 7 0.74693 1.99917 2.23868 0.01521 4.25307 B 8 0.74693 1.99917 2.23869 0.01521 4.25307 B 9 0.74694 1.99917 2.23868 0.01521 4.25306 N 10 -1.10240 1.99943 6.09820 0.00478 8.10240 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93530 0.06891 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93530 ( 99.7843% of 30) Natural Minimal Basis 41.93109 ( 99.8359% of 42) Natural Rydberg Basis 0.06891 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.72) N 12 [core]2S( 1.38)2p( 4.72) 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 40.69811 1.30189 6 12 0 3 3 3 0.03 2(2) 1.90 40.69811 1.30189 6 12 0 3 3 3 0.03 3(1) 1.80 41.27962 0.72038 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28382 ( 97.613% of 30) ================== ============================ Total Lewis 41.27962 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67712 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72038 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 8 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0154 0.0115 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6324 -0.0216 -0.4733 0.0161 0.0000 0.0000 -0.0226 0.0000 0.0000 0.0067 -0.0098 2. (1.98494) BD ( 1) H 2 - N 11 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0271 -0.0116 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.8073 0.0120 0.3458 0.0051 0.0000 0.0000 0.0088 0.0000 0.0000 0.0084 -0.0119 3. (1.98670) BD ( 1) H 3 - B 9 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0023 -0.0190 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0937 -0.0032 0.7843 -0.0267 0.0000 0.0000 0.0056 0.0000 0.0000 -0.0229 -0.0098 4. (1.98494) BD ( 1) H 4 - N 12 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0236 0.0177 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7031 0.0104 -0.5262 -0.0078 0.0000 0.0000 0.0117 0.0000 0.0000 -0.0034 0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0176 0.0076 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.7261 0.0247 -0.3110 0.0106 0.0000 0.0000 0.0171 0.0000 0.0000 0.0163 -0.0098 6. (1.98494) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0035 -0.0293 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.1042 0.0015 0.8720 0.0130 0.0000 0.0000 -0.0029 0.0000 0.0000 0.0118 0.0119 7. (1.98437) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.6742 -0.0147 0.4766 0.0560 0.0000 0.0000 0.0414 0.0000 0.0000 -0.0181 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6620 0.0018 -0.4194 0.0158 0.0000 0.0000 0.0066 0.0000 0.0000 -0.0029 0.0085 8. (1.98437) BD ( 1) B 7 - N 12 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.1201 0.0303 -0.8168 -0.0493 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0423 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.1532 0.0127 0.7685 -0.0096 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0067 0.0085 9. (1.82090) BD ( 2) B 7 - N 12 ( 11.79%) 0.3433* B 7 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 0.0167 0.0591 0.0000 0.0000 ( 88.21%) 0.9392* N 12 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 0.0034 -0.0032 0.0000 0.0000 10. (1.98437) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7675 -0.0275 -0.3044 -0.0509 0.0000 0.0000 0.0286 0.0000 0.0000 0.0350 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7422 -0.0020 0.2516 -0.0158 0.0000 0.0000 0.0045 0.0000 0.0000 0.0056 -0.0085 11. (1.82089) BD ( 2) B 8 - N 10 ( 11.79%) 0.3433* B 8 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 -0.0595 -0.0151 0.0000 0.0000 ( 88.21%) 0.9392* N 10 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 0.0010 0.0045 0.0000 0.0000 12. (1.98437) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.0757 -0.0411 -0.8221 -0.0407 0.0000 0.0000 -0.0051 0.0000 0.0000 0.0449 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0322 -0.0146 0.7830 -0.0064 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0072 0.0085 13. (1.98437) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.6473 0.0578 -0.5124 0.0016 0.0000 0.0000 -0.0446 0.0000 0.0000 0.0072 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.5890 0.0147 0.5169 0.0062 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0011 -0.0085 14. (1.82089) BD ( 2) B 9 - N 11 ( 11.79%) 0.3433* B 9 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 0.0428 -0.0440 0.0000 0.0000 ( 88.21%) 0.9392* N 11 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 -0.0044 -0.0014 0.0000 0.0000 15. (1.98437) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7498 -0.0558 -0.3455 0.0152 0.0000 0.0000 0.0364 0.0000 0.0000 0.0268 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6942 -0.0128 0.3636 0.0095 0.0000 0.0000 0.0058 0.0000 0.0000 0.0042 -0.0085 16. (1.99917) CR ( 1) B 7 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 17. (1.99917) CR ( 1) B 8 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 18. (1.99917) CR ( 1) B 9 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 19. (1.99943) CR ( 1) N 10 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 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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. (1.99943) CR ( 1) N 12 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 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0280 -0.0209 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.10%)p99.99( 99.90%) 24. (0.00001) RY*( 3) H 1 s( 0.06%)p99.99( 99.94%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1099 0.0471 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.3937 0.9192 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.95( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0041 0.0347 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 3 s( 0.16%)p99.99( 99.84%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0957 0.0716 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5992 0.8006 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.95( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0321 -0.0138 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.13%)p99.99( 99.87%) 40. (0.00001) RY*( 3) H 5 s( 0.02%)p99.99( 99.98%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0142 -0.1187 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9929 -0.1186 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.95( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0133 0.0300 0.0371 0.8219 0.0159 0.3520 0.0000 0.0000 0.3201 0.0000 0.0000 0.3051 -0.0480 47. (0.00273) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0322 -0.3924 -0.0753 0.9161 0.0000 0.0000 0.0093 0.0000 0.0000 -0.0097 0.0000 48. (0.00202) RY*( 3) B 7 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 0.0162 0.0000 -0.3847 0.9217 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0273 -0.1575 0.0117 -0.0675 0.0000 0.0000 0.2308 0.0000 0.0000 0.2200 0.0305 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0227 -0.0071 0.0530 0.0167 0.0000 0.0000 -0.6887 0.0000 0.0000 0.7225 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0071 0.1244 -0.0030 0.0532 0.0000 0.0000 -0.2446 0.0000 0.0000 -0.2331 0.0137 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.21%)d 0.58( 36.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.5645 0.2217 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.91%)d 1.71( 63.09%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0133 0.0300 -0.0323 -0.7159 0.0242 0.5357 0.0000 0.0000 -0.4243 0.0000 0.0000 0.1247 -0.0480 57. (0.00273) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0491 0.5970 -0.0655 0.7979 0.0000 0.0000 -0.0038 0.0000 0.0000 -0.0129 0.0000 58. (0.00202) RY*( 3) B 8 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 -0.0161 0.0000 0.6059 0.7940 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 -0.0238 0.1372 0.0178 -0.1027 0.0000 0.0000 -0.3059 0.0000 0.0000 0.0899 0.0305 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0345 0.0109 0.0462 0.0146 0.0000 0.0000 0.2814 0.0000 0.0000 0.9577 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1351 0.9214 0.0062 -0.1083 -0.0046 0.0811 0.0000 0.0000 0.3242 0.0000 0.0000 -0.0953 0.0137 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.21%)d 0.58( 36.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 -0.4744 0.3780 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.72%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.91%)d 1.71( 63.09%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0048 -0.1060 -0.0401 -0.8878 0.0000 0.0000 0.1042 0.0000 0.0000 -0.4297 -0.0480 67. (0.00273) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0813 0.9895 0.0097 -0.1182 0.0000 0.0000 -0.0131 0.0000 0.0000 -0.0032 0.0000 68. (0.00202) RY*( 3) B 9 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 0.0161 0.0000 0.9905 -0.1277 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 -0.0035 0.0203 -0.0295 0.1701 0.0000 0.0000 0.0751 0.0000 0.0000 -0.3099 0.0305 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0572 0.0181 -0.0068 -0.0021 0.0000 0.0000 0.9701 0.0000 0.0000 0.2351 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0009 -0.0160 0.0076 -0.1343 0.0000 -0.0001 -0.0796 0.0000 0.0000 0.3284 0.0137 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.21%)d 0.58( 36.79%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0025 0.7950 0.0000 -0.0901 -0.5998 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.92%)d 1.71( 63.08%) 74. (0.00000) RY*( 9) B 9 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.74%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.43( 0.25%)d99.99( 99.57%) 76. (0.00156) RY*( 1) N 10 s( 0.71%)p99.99( 92.49%)d 9.52( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 -0.0005 -0.1141 -0.0039 -0.9549 0.0000 0.0000 -0.0614 0.0000 0.0000 0.2533 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9882 -0.0001 -0.1181 0.0000 0.0000 -0.0950 0.0000 0.0000 -0.0230 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8801 0.1927 -0.0006 -0.0040 -0.0050 -0.0340 0.0000 0.0000 0.0892 0.0000 0.0000 -0.3684 -0.2085 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 84. (0.00001) RY*( 9) N 10 s( 13.23%)p 0.55( 7.21%)d 6.02( 79.56%) 85. (0.00001) RY*(10) N 10 s( 5.31%)p 0.01( 0.04%)d17.82( 94.65%) 86. (0.00156) RY*( 1) N 11 s( 0.71%)p99.99( 92.49%)d 9.52( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0036 0.8840 0.0015 0.3786 0.0000 0.0000 -0.1887 0.0000 0.0000 -0.1799 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.3918 0.0009 0.9148 0.0000 0.0000 0.0675 0.0000 0.0000 -0.0708 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.17%)p 0.00( 0.12%)d 0.23( 18.71%) 0.0000 -0.0044 0.8801 0.1927 0.0047 0.0315 0.0020 0.0135 0.0000 0.0000 0.2744 0.0000 0.0000 0.2615 -0.2085 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 94. (0.00001) RY*( 9) N 11 s( 13.25%)p 0.54( 7.22%)d 6.00( 79.54%) 95. (0.00001) RY*(10) N 11 s( 5.28%)p 0.01( 0.03%)d17.93( 94.69%) 96. (0.00156) RY*( 1) N 12 s( 0.71%)p99.99( 92.49%)d 9.52( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 -0.0031 -0.7699 0.0023 0.5763 0.0000 0.0000 0.2501 0.0000 0.0000 -0.0735 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.5963 0.0007 0.7967 0.0000 0.0000 -0.0276 0.0000 0.0000 -0.0938 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1927 -0.0041 -0.0274 0.0030 0.0206 0.0000 0.0000 -0.3637 0.0000 0.0000 0.1069 -0.2085 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 104. (0.00001) RY*( 9) N 12 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.49%) 105. (0.00001) RY*(10) N 12 s( 5.23%)p 0.01( 0.03%)d18.10( 94.73%) 106. (0.00614) BD*( 1) H 1 - B 8 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0154 -0.0115 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6324 0.0216 0.4733 -0.0161 0.0000 0.0000 0.0226 0.0000 0.0000 -0.0067 0.0098 107. (0.01234) BD*( 1) H 2 - N 11 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0271 -0.0116 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.8073 0.0120 0.3458 0.0051 0.0000 0.0000 0.0088 0.0000 0.0000 0.0084 -0.0119 108. (0.00614) BD*( 1) H 3 - B 9 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0023 0.0190 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.0937 0.0032 -0.7843 0.0267 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0229 0.0098 109. (0.01234) BD*( 1) H 4 - N 12 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0236 0.0177 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7031 0.0104 -0.5262 -0.0078 0.0000 0.0000 0.0117 0.0000 0.0000 -0.0034 0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0176 -0.0076 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.7261 -0.0247 0.3110 -0.0106 0.0000 0.0000 -0.0171 0.0000 0.0000 -0.0163 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0035 -0.0293 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.1042 0.0015 0.8720 0.0130 0.0000 0.0000 -0.0029 0.0000 0.0000 0.0118 0.0119 112. (0.01540) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.6742 -0.0147 0.4766 0.0560 0.0000 0.0000 0.0414 0.0000 0.0000 -0.0181 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6620 0.0018 -0.4194 0.0158 0.0000 0.0000 0.0066 0.0000 0.0000 -0.0029 0.0085 113. (0.01540) BD*( 1) B 7 - N 12 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.1201 0.0303 -0.8168 -0.0493 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0423 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.1532 0.0127 0.7685 -0.0096 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0067 0.0085 114. (0.17643) BD*( 2) B 7 - N 12 ( 88.21%) 0.9392* B 7 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 0.0167 0.0591 0.0000 0.0000 ( 11.79%) -0.3433* N 12 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 0.0034 -0.0032 0.0000 0.0000 115. (0.01540) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7675 -0.0275 -0.3044 -0.0509 0.0000 0.0000 0.0286 0.0000 0.0000 0.0350 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7422 -0.0020 0.2516 -0.0158 0.0000 0.0000 0.0045 0.0000 0.0000 0.0056 -0.0085 116. (0.17643) BD*( 2) B 8 - N 10 ( 88.21%) 0.9392* B 8 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 -0.0595 -0.0151 0.0000 0.0000 ( 11.79%) -0.3433* N 10 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 0.0010 0.0045 0.0000 0.0000 117. (0.01540) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.0757 -0.0411 -0.8221 -0.0407 0.0000 0.0000 -0.0051 0.0000 0.0000 0.0449 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0322 -0.0146 0.7830 -0.0064 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0072 0.0085 118. (0.01540) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.6473 0.0578 -0.5124 0.0016 0.0000 0.0000 -0.0446 0.0000 0.0000 0.0072 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.5890 0.0147 0.5169 0.0062 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0011 -0.0085 119. (0.17643) BD*( 2) B 9 - N 11 ( 88.21%) 0.9392* B 9 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 0.0428 -0.0440 0.0000 0.0000 ( 11.79%) -0.3433* N 11 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 -0.0044 -0.0014 0.0000 0.0000 120. (0.01540) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7498 -0.0558 -0.3455 0.0152 0.0000 0.0000 0.0364 0.0000 0.0000 0.0268 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6942 -0.0128 0.3636 0.0095 0.0000 0.0000 0.0058 0.0000 0.0000 0.0042 -0.0085 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) B 7 - N 10 90.0 324.6 90.0 322.3 2.3 90.0 148.7 4.1 8. BD ( 1) B 7 - N 12 90.0 81.8 90.0 84.1 2.3 90.0 257.7 4.1 9. BD ( 2) B 7 - N 12 90.0 81.8 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 201.8 90.0 204.1 2.3 90.0 17.7 4.1 11. BD ( 2) B 8 - N 10 90.0 201.8 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 11 90.0 84.6 90.0 82.3 2.3 90.0 268.7 4.1 13. BD ( 1) B 9 - N 11 90.0 321.8 90.0 324.1 2.3 90.0 137.7 4.1 14. BD ( 2) B 9 - N 11 90.0 321.8 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 204.6 90.0 202.3 2.3 90.0 28.7 4.1 114. BD*( 2) B 7 - N 12 90.0 81.8 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 201.8 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 321.8 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 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 11 /117. BD*( 1) B 8 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 3. BD ( 1) H 3 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /113. BD*( 1) B 7 - N 12 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /117. BD*( 1) B 8 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 12 /113. BD*( 1) B 7 - N 12 1.12 1.12 0.032 4. BD ( 1) H 4 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /113. BD*( 1) B 7 - N 12 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /117. BD*( 1) B 8 - N 11 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.01 1.19 0.069 7. BD ( 1) B 7 - N 10 /117. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 12 /109. BD*( 1) H 4 - N 12 1.65 1.18 0.039 8. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 /120. BD*( 1) B 9 - N 12 5.01 1.19 0.069 9. BD ( 2) B 7 - N 12 / 35. RY*( 2) H 4 0.74 2.54 0.040 9. BD ( 2) B 7 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 12 / 72. RY*( 7) B 9 1.17 1.08 0.033 9. BD ( 2) B 7 - N 12 /114. BD*( 2) B 7 - N 12 0.72 0.33 0.014 9. BD ( 2) B 7 - N 12 /119. BD*( 2) B 9 - N 11 37.57 0.33 0.100 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.01 1.19 0.069 10. BD ( 1) B 8 - N 10 /113. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 11. BD ( 2) B 8 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 10 / 52. RY*( 7) B 7 1.17 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 12 37.57 0.33 0.100 11. BD ( 2) B 8 - N 10 /116. BD*( 2) B 8 - N 10 0.72 0.33 0.014 12. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 11 1.65 1.18 0.039 12. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.01 1.19 0.069 12. BD ( 1) B 8 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /117. BD*( 1) B 8 - N 11 5.01 1.19 0.069 14. BD ( 2) B 9 - N 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 62. RY*( 7) B 8 1.17 1.08 0.033 14. BD ( 2) B 9 - N 11 /116. BD*( 2) B 8 - N 10 37.58 0.33 0.100 14. BD ( 2) B 9 - N 11 /119. BD*( 2) B 9 - N 11 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 12 1.65 1.18 0.039 15. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /113. BD*( 1) B 7 - N 12 5.01 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 12 0.95 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.95 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 11 0.95 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 10 0.95 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 11 0.95 7.14 0.074 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 12 0.95 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 11 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /117. BD*( 1) B 8 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 47. RY*( 2) B 7 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /113. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 12 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 12 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 10 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 11 / 72. RY*( 7) B 9 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 - B 8 1.98670 -0.40387 112(v),118(v),76(v),86(v) 2. BD ( 1) H 2 - N 11 1.98494 -0.61485 115(v),120(v),117(g),118(g) 56(v),66(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40387 113(v),117(v),86(v),96(v) 4. BD ( 1) H 4 - N 12 1.98494 -0.61485 118(v),112(v),113(g),120(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40387 120(v),115(v),76(v),96(v) 6. BD ( 1) H 6 - N 10 1.98494 -0.61485 117(v),113(v),115(g),112(g) 56(v),46(v) 7. BD ( 1) B 7 - N 10 1.98437 -0.68876 115(g),109(v),111(g),106(v) 57(v),117(v) 8. BD ( 1) B 7 - N 12 1.98437 -0.68877 120(g),111(v),109(g),108(v) 67(v),118(v) 9. BD ( 2) B 7 - N 12 1.82090 -0.27142 119(v),72(v),68(v),35(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98437 -0.68877 112(g),107(v),111(g),110(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82089 -0.27142 114(v),52(v),48(v),43(v) 116(g) 12. BD ( 1) B 8 - N 11 1.98437 -0.68877 118(g),111(v),107(g),108(v) 67(v),120(v) 13. BD ( 1) B 9 - N 11 1.98437 -0.68876 117(g),109(v),107(g),106(v) 57(v),115(v) 14. BD ( 2) B 9 - N 11 1.82089 -0.27142 116(v),62(v),58(v),27(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98437 -0.68876 113(g),107(v),109(g),110(v) 47(v),112(v) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),120(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65245 112(v),118(v),107(v),111(v) 18. CR ( 1) B 9 1.99917 -6.65246 113(v),117(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13094 47(v),57(v),115(g),112(g) 20. CR ( 1) N 11 1.99943 -14.13095 57(v),67(v),117(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13094 47(v),67(v),113(g),120(g) 22. RY*( 1) H 1 0.00025 0.73517 23. RY*( 2) H 1 0.00001 2.76055 24. RY*( 3) H 1 0.00001 2.60153 25. RY*( 4) H 1 0.00001 2.22592 26. RY*( 1) H 2 0.00102 0.69905 27. RY*( 2) H 2 0.00039 2.26812 28. RY*( 3) H 2 0.00035 2.51066 29. RY*( 4) H 2 0.00001 3.01249 30. RY*( 1) H 3 0.00025 0.73517 31. RY*( 2) H 3 0.00001 2.40732 32. RY*( 3) H 3 0.00001 2.95475 33. RY*( 4) H 3 0.00001 2.22591 34. RY*( 1) H 4 0.00102 0.69906 35. RY*( 2) H 4 0.00039 2.26812 36. RY*( 3) H 4 0.00035 2.51066 37. RY*( 4) H 4 0.00001 3.01249 38. RY*( 1) H 5 0.00025 0.73517 39. RY*( 2) H 5 0.00001 2.87539 40. RY*( 3) H 5 0.00001 2.48668 41. RY*( 4) H 5 0.00001 2.22591 42. RY*( 1) H 6 0.00102 0.69906 43. RY*( 2) H 6 0.00039 2.26812 44. RY*( 3) H 6 0.00035 2.51067 45. RY*( 4) H 6 0.00001 3.01250 46. RY*( 1) B 7 0.00332 0.91859 47. RY*( 2) B 7 0.00273 0.42622 48. RY*( 3) B 7 0.00202 1.57578 49. RY*( 4) B 7 0.00072 0.92315 50. RY*( 5) B 7 0.00042 2.00899 51. RY*( 6) B 7 0.00021 2.78014 52. RY*( 7) B 7 0.00012 0.81082 53. RY*( 8) B 7 0.00000 2.16660 54. RY*( 9) B 7 0.00000 1.14372 55. RY*( 10) B 7 0.00001 1.89104 56. RY*( 1) B 8 0.00332 0.91860 57. RY*( 2) B 8 0.00273 0.42621 58. RY*( 3) B 8 0.00202 1.57579 59. RY*( 4) B 8 0.00072 0.92319 60. RY*( 5) B 8 0.00042 2.00900 61. RY*( 6) B 8 0.00021 2.78011 62. RY*( 7) B 8 0.00012 0.81084 63. RY*( 8) B 8 0.00000 2.16641 64. RY*( 9) B 8 0.00000 1.14371 65. RY*( 10) B 8 0.00001 1.89125 66. RY*( 1) B 9 0.00332 0.91857 67. RY*( 2) B 9 0.00273 0.42621 68. RY*( 3) B 9 0.00202 1.57579 69. RY*( 4) B 9 0.00072 0.92315 70. RY*( 5) B 9 0.00042 2.00899 71. RY*( 6) B 9 0.00021 2.78014 72. RY*( 7) B 9 0.00012 0.81086 73. RY*( 8) B 9 0.00000 1.14367 74. RY*( 9) B 9 0.00000 2.16841 75. RY*( 10) B 9 0.00001 1.88928 76. RY*( 1) N 10 0.00156 1.47222 77. RY*( 2) N 10 0.00095 1.19035 78. RY*( 3) N 10 0.00010 2.12679 79. RY*( 4) N 10 0.00009 1.25287 80. RY*( 5) N 10 0.00004 1.98330 81. RY*( 6) N 10 0.00003 2.50509 82. RY*( 7) N 10 0.00002 3.43832 83. RY*( 8) N 10 0.00000 1.51115 84. RY*( 9) N 10 0.00001 2.49518 85. RY*( 10) N 10 0.00001 2.22112 86. RY*( 1) N 11 0.00156 1.47224 87. RY*( 2) N 11 0.00095 1.19034 88. RY*( 3) N 11 0.00010 2.12673 89. RY*( 4) N 11 0.00009 1.25284 90. RY*( 5) N 11 0.00004 1.98329 91. RY*( 6) N 11 0.00003 2.50510 92. RY*( 7) N 11 0.00002 3.44028 93. RY*( 8) N 11 0.00000 1.51118 94. RY*( 9) N 11 0.00001 2.49257 95. RY*( 10) N 11 0.00001 2.22181 96. RY*( 1) N 12 0.00156 1.47222 97. RY*( 2) N 12 0.00095 1.19034 98. RY*( 3) N 12 0.00010 2.12679 99. RY*( 4) N 12 0.00009 1.25280 100. RY*( 5) N 12 0.00004 1.98330 101. RY*( 6) N 12 0.00003 2.50510 102. RY*( 7) N 12 0.00002 3.44358 103. RY*( 8) N 12 0.00000 1.51122 104. RY*( 9) N 12 0.00001 2.48816 105. RY*( 10) N 12 0.00001 2.22285 106. BD*( 1) H 1 - B 8 0.00614 0.50948 107. BD*( 1) H 2 - N 11 0.01234 0.49144 108. BD*( 1) H 3 - B 9 0.00614 0.50948 109. BD*( 1) H 4 - N 12 0.01234 0.49144 110. BD*( 1) H 5 - B 7 0.00614 0.50948 111. BD*( 1) H 6 - N 10 0.01234 0.49144 112. BD*( 1) B 7 - N 10 0.01540 0.50527 113. BD*( 1) B 7 - N 12 0.01540 0.50529 114. BD*( 2) B 7 - N 12 0.17643 0.06323 116(v),119(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01540 0.50529 116. BD*( 2) B 8 - N 10 0.17643 0.06323 114(v),119(v),62(g),58(g) 117. BD*( 1) B 8 - N 11 0.01540 0.50529 118. BD*( 1) B 9 - N 11 0.01540 0.50527 119. BD*( 2) B 9 - N 11 0.17643 0.06323 114(v),116(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01540 0.50527 ------------------------------- Total Lewis 41.27962 ( 98.2848%) Valence non-Lewis 0.67712 ( 1.6122%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 20 21 19 18 16 17 8 10 12 13 Sorting of NBOs: 15 7 2 4 6 5 3 1 9 11 Sorting of NBOs: 14 119 114 116 57 67 47 109 111 107 Sorting of NBOs: 120 118 112 117 115 113 110 106 108 26 Sorting of NBOs: 42 34 38 30 22 52 62 72 66 46 Sorting of NBOs: 56 49 69 59 73 64 54 87 97 77 Sorting of NBOs: 99 89 79 76 96 86 83 93 103 48 Sorting of NBOs: 68 58 75 55 65 90 100 80 70 50 Sorting of NBOs: 60 88 78 98 63 53 74 85 95 105 Sorting of NBOs: 41 33 25 35 27 43 31 40 104 94 Sorting of NBOs: 84 81 101 91 28 36 44 24 23 61 Sorting of NBOs: 51 71 39 32 37 29 45 82 92 102 Reordering of NBOs for storage: 20 21 19 18 16 17 8 10 12 13 Reordering of NBOs for storage: 15 7 2 4 6 5 3 1 9 11 Reordering of NBOs for storage: 14 119 114 116 109 111 107 120 118 112 Reordering of NBOs for storage: 117 115 113 110 106 108 57 67 47 26 Reordering of NBOs for storage: 42 34 38 30 22 52 62 72 66 46 Reordering of NBOs for storage: 56 49 69 59 73 64 54 87 97 77 Reordering of NBOs for storage: 99 89 79 76 96 86 83 93 103 48 Reordering of NBOs for storage: 68 58 75 55 65 90 100 80 70 50 Reordering of NBOs for storage: 60 88 78 98 63 53 74 85 95 105 Reordering of NBOs for storage: 41 33 25 35 27 43 31 40 104 94 Reordering of NBOs for storage: 84 81 101 91 28 36 44 24 23 61 Reordering of NBOs for storage: 51 71 39 32 37 29 45 82 92 102 Labels of output orbitals: CR CR CR CR CR CR BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 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 --- -7.2362 -0.0005 0.0000 0.0009 4.3039 7.4691 Low frequencies --- 289.5823 289.7102 404.4530 Diagonal vibrational polarizability: 7.3611756 7.3612180 14.1279584 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 -- 289.5823 289.7102 404.4530 Red. masses -- 2.9267 2.9266 1.9269 Frc consts -- 0.1446 0.1447 0.1857 IR Inten -- 0.0000 0.0000 23.6098 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.69 0.00 0.00 -0.05 0.00 0.00 0.53 2 1 0.00 0.00 -0.12 0.00 0.00 0.24 0.00 0.00 0.16 3 1 0.00 0.00 -0.39 0.00 0.00 -0.58 0.00 0.00 0.53 4 1 0.00 0.00 0.27 0.00 0.00 -0.02 0.00 0.00 0.16 5 1 0.00 0.00 -0.30 0.00 0.00 0.63 0.00 0.00 0.53 6 1 0.00 0.00 -0.15 0.00 0.00 -0.22 0.00 0.00 0.16 7 5 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 0.10 8 5 0.00 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 0.10 9 5 0.00 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 0.10 10 7 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 -0.13 11 7 0.00 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 -0.13 12 7 0.00 0.00 0.24 0.00 0.00 -0.02 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0627 525.1313 710.1304 Red. masses -- 6.4522 6.4522 1.1572 Frc consts -- 1.0480 1.0483 0.3438 IR Inten -- 0.6330 0.6326 0.0004 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.25 0.00 0.21 0.15 0.00 0.00 0.00 0.06 2 1 -0.17 0.11 0.00 -0.30 -0.18 0.00 0.00 0.00 -0.43 3 1 0.16 -0.26 0.00 0.20 0.24 0.00 0.00 0.00 -0.13 4 1 -0.26 0.24 0.00 -0.17 -0.09 0.00 0.00 0.00 -0.36 5 1 0.19 -0.18 0.00 0.28 0.20 0.00 0.00 0.00 0.07 6 1 -0.10 0.26 0.00 -0.15 -0.25 0.00 0.00 0.00 0.80 7 5 0.05 0.16 0.00 0.33 0.10 0.00 0.00 0.00 -0.03 8 5 0.30 -0.19 0.00 -0.01 -0.15 0.00 0.00 0.00 -0.02 9 5 -0.12 -0.23 0.00 -0.06 0.27 0.00 0.00 0.00 0.05 10 7 0.16 0.23 0.00 0.09 -0.28 0.00 0.00 0.00 -0.07 11 7 -0.03 -0.20 0.00 -0.34 -0.09 0.00 0.00 0.00 0.04 12 7 -0.31 0.18 0.00 0.04 0.19 0.00 0.00 0.00 0.03 7 8 9 A A A Frequencies -- 710.2061 732.3580 864.5611 Red. masses -- 1.1572 1.2615 7.4072 Frc consts -- 0.3439 0.3986 3.2621 IR Inten -- 0.0000 60.1022 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.12 0.00 0.00 0.08 0.02 -0.01 0.00 2 1 0.00 0.00 -0.67 0.00 0.00 0.57 0.38 0.16 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.02 0.00 4 1 0.00 0.00 0.71 0.00 0.00 0.57 -0.33 0.25 0.00 5 1 0.00 0.00 0.11 0.00 0.00 0.08 -0.02 -0.01 0.00 6 1 0.00 0.00 -0.04 0.00 0.00 0.56 -0.05 -0.41 0.00 7 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.40 0.00 11 7 0.00 0.00 0.06 0.00 0.00 0.02 0.37 0.16 0.00 12 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.32 0.24 0.00 10 11 12 A A A Frequencies -- 927.8855 927.9003 937.1618 Red. masses -- 1.4796 1.4796 1.4555 Frc consts -- 0.7506 0.7506 0.7532 IR Inten -- 0.0000 0.0002 235.8995 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.48 0.00 0.00 -0.61 0.00 0.00 0.49 2 1 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.28 3 1 0.00 0.00 -0.29 0.00 0.00 0.72 0.00 0.00 0.49 4 1 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.28 5 1 0.00 0.00 0.77 0.00 0.00 -0.11 0.00 0.00 0.49 6 1 0.00 0.00 -0.07 0.00 0.00 0.17 0.00 0.00 -0.28 7 5 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.10 8 5 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.10 9 5 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 -0.10 10 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 12 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.7666 944.7979 945.0660 Red. masses -- 1.6465 1.6471 5.7171 Frc consts -- 0.8659 0.8663 3.0085 IR Inten -- 0.0038 0.0038 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 0.38 0.00 0.18 0.42 0.00 -0.34 0.24 0.00 2 1 -0.15 0.27 0.00 -0.04 -0.14 0.00 -0.01 0.00 0.00 3 1 -0.13 -0.12 0.00 0.69 -0.11 0.00 -0.08 -0.41 0.00 4 1 0.20 0.16 0.00 0.06 0.21 0.00 0.01 -0.01 0.00 5 1 -0.30 0.59 0.00 -0.02 -0.28 0.00 0.39 0.18 0.00 6 1 -0.06 -0.09 0.00 0.32 -0.05 0.00 -0.01 0.01 0.00 7 5 -0.08 0.08 0.00 -0.09 -0.08 0.00 0.37 0.16 0.00 8 5 0.12 0.02 0.00 -0.04 0.12 0.00 -0.32 0.23 0.00 9 5 -0.03 -0.13 0.00 0.10 -0.04 0.00 -0.05 -0.39 0.00 10 7 -0.02 -0.09 0.00 0.05 -0.02 0.00 0.00 -0.01 0.00 11 7 -0.05 0.03 0.00 -0.07 -0.05 0.00 0.01 0.00 0.00 12 7 0.07 0.00 0.00 -0.04 0.07 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1052.1090 1080.7763 1080.8022 Red. masses -- 1.0305 1.2589 1.2589 Frc consts -- 0.6721 0.8664 0.8665 IR Inten -- 0.0000 0.2055 0.2041 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.39 0.00 -0.22 -0.34 0.00 -0.23 -0.24 0.00 2 1 -0.12 0.28 0.00 -0.24 0.52 0.00 0.06 -0.22 0.00 3 1 0.49 -0.06 0.00 0.07 -0.06 0.00 -0.51 0.05 0.00 4 1 -0.18 -0.24 0.00 0.31 0.37 0.00 0.21 0.33 0.00 5 1 -0.19 0.45 0.00 0.17 -0.45 0.00 -0.12 0.15 0.00 6 1 0.30 -0.04 0.00 -0.10 -0.02 0.00 0.60 -0.08 0.00 7 5 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 -0.01 0.00 8 5 0.00 0.01 0.00 0.02 -0.03 0.00 -0.04 0.01 0.00 9 5 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 -0.01 0.00 10 7 0.02 0.00 0.00 -0.02 -0.03 0.00 0.09 -0.02 0.00 11 7 -0.01 0.02 0.00 -0.05 0.08 0.00 -0.02 -0.04 0.00 12 7 -0.01 -0.02 0.00 0.06 0.05 0.00 0.01 0.06 0.00 19 20 21 A A A Frequencies -- 1245.7706 1314.0748 1400.3168 Red. masses -- 4.2984 1.4735 1.9471 Frc consts -- 3.9303 1.4991 2.2496 IR Inten -- 0.0000 0.0000 10.6673 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.23 0.00 0.15 0.20 0.00 -0.01 -0.18 0.00 2 1 -0.15 0.35 0.00 -0.20 0.47 0.00 0.25 -0.54 0.00 3 1 -0.28 0.03 0.00 -0.24 0.03 0.00 0.29 -0.11 0.00 4 1 -0.23 -0.31 0.00 -0.31 -0.41 0.00 -0.05 -0.21 0.00 5 1 0.11 -0.26 0.00 0.10 -0.23 0.00 0.20 -0.41 0.00 6 1 0.38 -0.05 0.00 0.51 -0.06 0.00 0.39 -0.11 0.00 7 5 -0.11 0.26 0.00 0.01 -0.01 0.00 -0.07 0.19 0.00 8 5 -0.17 -0.23 0.00 0.01 0.01 0.00 0.10 0.01 0.00 9 5 0.28 -0.03 0.00 -0.02 0.00 0.00 -0.14 -0.04 0.00 10 7 0.14 -0.02 0.00 -0.11 0.01 0.00 -0.05 -0.06 0.00 11 7 -0.06 0.13 0.00 0.04 -0.10 0.00 -0.01 0.07 0.00 12 7 -0.09 -0.12 0.00 0.06 0.09 0.00 0.08 -0.03 0.00 22 23 24 A A A Frequencies -- 1400.3571 1492.4702 1492.5009 Red. masses -- 1.9468 4.2408 4.2424 Frc consts -- 2.2493 5.5656 5.5679 IR Inten -- 10.6238 494.2889 494.3437 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.33 0.00 0.10 -0.18 0.00 -0.19 -0.15 0.00 2 1 -0.04 -0.14 0.00 0.09 -0.39 0.00 -0.24 0.40 0.00 3 1 -0.36 -0.03 0.00 -0.25 -0.01 0.00 -0.02 0.20 0.00 4 1 -0.37 -0.44 0.00 0.05 0.21 0.00 0.37 0.44 0.00 5 1 -0.06 -0.12 0.00 0.07 0.21 0.00 0.19 -0.12 0.00 6 1 -0.46 0.00 0.00 0.59 -0.05 0.00 0.10 -0.10 0.00 7 5 -0.08 0.01 0.00 0.19 -0.11 0.00 0.02 0.23 0.00 8 5 0.10 0.17 0.00 0.18 -0.03 0.00 0.10 0.23 0.00 9 5 0.15 -0.07 0.00 0.26 -0.06 0.00 0.07 0.16 0.00 10 7 0.05 -0.06 0.00 -0.27 0.05 0.00 -0.06 -0.09 0.00 11 7 -0.08 -0.02 0.00 -0.14 0.14 0.00 0.03 -0.22 0.00 12 7 0.02 0.07 0.00 -0.13 -0.02 0.00 -0.14 -0.23 0.00 25 26 27 A A A Frequencies -- 2639.7862 2639.8446 2649.7419 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5110 4.5112 4.5543 IR Inten -- 283.7801 283.7735 0.0048 Atom AN X Y Z X Y Z X Y Z 1 1 0.57 -0.43 0.00 -0.31 0.23 0.00 0.46 -0.34 0.00 2 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 -0.01 -0.02 0.00 0.10 0.80 0.00 0.07 0.57 0.00 4 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 5 1 0.64 0.27 0.00 0.39 0.17 0.00 -0.53 -0.23 0.00 6 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 5 -0.06 -0.03 0.00 -0.04 -0.01 0.00 0.05 0.02 0.00 8 5 -0.05 0.04 0.00 0.03 -0.02 0.00 -0.04 0.03 0.00 9 5 0.00 0.00 0.00 -0.01 -0.08 0.00 -0.01 -0.06 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3641.9564 3643.7577 3643.8089 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4151 8.4181 8.4183 IR Inten -- 0.0139 39.7867 39.7805 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.53 -0.23 0.00 0.60 0.26 0.00 0.44 0.19 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.47 -0.35 0.00 0.60 -0.45 0.00 -0.24 0.18 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.07 0.56 0.00 -0.01 -0.11 0.00 0.10 0.81 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 -0.04 0.00 0.00 0.01 0.00 -0.01 -0.06 0.00 11 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.03 -0.01 0.00 12 7 -0.03 0.03 0.00 -0.04 0.03 0.00 0.02 -0.01 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 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52160 342.53144 685.05304 X 0.99987 -0.01623 0.00000 Y 0.01623 0.99987 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25287 0.25286 0.12643 Rotational constants (GHZ): 5.26899 5.26883 2.63445 Zero-point vibrational energy 245813.7 (Joules/Mol) 58.75089 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.64 416.83 581.92 755.45 755.55 (Kelvin) 1021.72 1021.83 1053.70 1243.91 1335.02 1335.04 1348.37 1359.31 1359.35 1359.74 1513.75 1554.99 1555.03 1792.38 1890.66 2014.74 2014.80 2147.33 2147.37 3798.06 3798.14 3812.38 5239.96 5242.55 5242.62 Zero-point correction= 0.093626 (Hartree/Particle) Thermal correction to Energy= 0.098835 Thermal correction to Enthalpy= 0.099780 Thermal correction to Gibbs Free Energy= 0.065500 Sum of electronic and zero-point Energies= -242.590974 Sum of electronic and thermal Energies= -242.585764 Sum of electronic and thermal Enthalpies= -242.584820 Sum of electronic and thermal Free Energies= -242.619099 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.020 20.441 72.147 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.243 14.479 7.166 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.946 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.744971D-30 -30.127861 -69.371963 Total V=0 0.864551D+13 12.936791 29.788061 Vib (Bot) 0.255787D-42 -42.592122 -98.071986 Vib (Bot) 1 0.660527D+00 -0.180110 -0.414718 Vib (Bot) 2 0.660189D+00 -0.180332 -0.415229 Vib (Bot) 3 0.439244D+00 -0.357294 -0.822700 Vib (Bot) 4 0.305989D+00 -0.514294 -1.184207 Vib (Bot) 5 0.305929D+00 -0.514379 -1.184401 Vib (V=0) 0.296845D+01 0.472529 1.088039 Vib (V=0) 1 0.132843D+01 0.123339 0.283998 Vib (V=0) 2 0.132816D+01 0.123251 0.283795 Vib (V=0) 3 0.116553D+01 0.066525 0.153179 Vib (V=0) 4 0.108620D+01 0.035909 0.082684 Vib (V=0) 5 0.108617D+01 0.035897 0.082656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101485D+06 5.006403 11.527668 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001180 -0.000001092 -0.000000033 2 1 0.000000483 0.000000098 -0.000000305 3 1 0.000001089 -0.000000676 -0.000000154 4 1 0.000000211 0.000000990 -0.000000138 5 1 0.000000810 0.000001106 0.000000015 6 1 -0.000000199 -0.000000800 0.000000139 7 5 0.000003975 -0.000007578 0.000000100 8 5 0.000006617 0.000003217 -0.000000234 9 5 -0.000002233 -0.000004367 -0.000000465 10 7 -0.000006065 -0.000008058 -0.000000508 11 7 -0.000009131 0.000012257 0.000001151 12 7 0.000005624 0.000004902 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012257 RMS 0.000003918 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 --- 0.00862 0.00863 0.01377 0.02653 0.03932 Eigenvalues --- 0.03932 0.04351 0.04720 0.04722 0.05459 Eigenvalues --- 0.05460 0.08140 0.08141 0.13845 0.16580 Eigenvalues --- 0.16582 0.17011 0.17472 0.22394 0.32869 Eigenvalues --- 0.32870 0.60009 0.60012 0.71522 0.74276 Eigenvalues --- 0.99831 0.99836 1.15173 1.15183 1.15410 Angle between quadratic step and forces= 57.36 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000001 0.000003 0.000001 -0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.99715 0.00000 0.00000 -0.00002 -0.00001 3.99714 Y1 -3.00394 0.00000 0.00000 0.00000 0.00000 -3.00394 Z1 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 X2 4.20586 0.00000 0.00000 -0.00002 -0.00002 4.20584 Y2 1.79168 0.00000 0.00000 0.00001 0.00001 1.79170 Z2 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 X3 0.60290 0.00000 0.00000 0.00003 0.00002 0.60292 Y3 4.96359 0.00000 0.00000 0.00001 0.00001 4.96360 Z3 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 X4 -3.65458 0.00000 0.00000 0.00002 0.00002 -3.65456 Y4 2.74651 0.00000 0.00000 0.00000 0.00000 2.74651 Z4 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 X5 -4.60009 0.00000 0.00000 0.00000 0.00000 -4.60008 Y5 -1.95968 0.00000 0.00000 0.00004 0.00003 -1.95965 Z5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X6 -0.55123 0.00000 0.00000 -0.00001 0.00000 -0.55123 Y6 -4.53818 0.00000 0.00000 -0.00004 -0.00004 -4.53822 Z6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X7 -2.52232 0.00000 0.00000 0.00002 0.00002 -2.52229 Y7 -1.07449 -0.00001 0.00000 -0.00002 -0.00002 -1.07452 Z7 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 X8 2.19169 0.00001 0.00000 0.00000 0.00000 2.19169 Y8 -1.64711 0.00000 0.00000 0.00001 0.00001 -1.64709 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 X9 0.33060 0.00000 0.00000 -0.00001 -0.00001 0.33059 Y9 2.72159 0.00000 0.00000 0.00001 0.00001 2.72161 Z9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X10 -0.32117 -0.00001 0.00000 -0.00001 0.00000 -0.32118 Y10 -2.64403 -0.00001 0.00000 -0.00004 -0.00004 -2.64407 Z10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X11 2.45044 -0.00001 0.00000 -0.00003 -0.00003 2.45041 Y11 1.04387 0.00001 0.00000 0.00002 0.00003 1.04390 Z11 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 X12 -2.12925 0.00001 0.00000 0.00002 0.00002 -2.12923 Y12 1.60016 0.00000 0.00000 0.00000 0.00000 1.60016 Z12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.209391D-10 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 18:10:50 2018.