Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7440. 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 15-May-2018 ****************************************** %chk=H:\3rdyearlab\ALEXFERRENH3BH3OPT2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =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=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; ------------------ NH3BH3 Frequency 1 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.01423 0.58557 -1.24159 H 0. -1.17113 -1.24159 H -1.01423 0.58557 -1.24159 H 0. 0.95077 1.096 H -0.82339 -0.47538 1.096 H 0.82339 -0.47538 1.096 B 0. 0. -0.93604 N 0. 0. 0.731 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 1.014228 0.585565 -1.241587 2 1 0 0.000000 -1.171130 -1.241587 3 1 0 -1.014228 0.585565 -1.241587 4 1 0 0.000000 0.950766 1.095998 5 1 0 -0.823387 -0.475383 1.095998 6 1 0 0.823387 -0.475383 1.095998 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028456 0.000000 3 H 2.028456 2.028456 0.000000 4 H 2.574167 3.157015 2.574167 0.000000 5 H 3.157015 2.574167 2.574167 1.646775 0.000000 6 H 2.574167 2.574167 3.157015 1.646775 1.646774 7 B 1.210331 1.210331 1.210331 2.243468 2.243468 8 N 2.294044 2.294044 2.294044 1.018421 1.018420 6 7 8 6 H 0.000000 7 B 2.243468 0.000000 8 N 1.018420 1.667042 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.014228 0.585565 -1.241587 2 1 0 0.000000 -1.171130 -1.241587 3 1 0 -1.014228 0.585565 -1.241587 4 1 0 0.000000 0.950766 1.095998 5 1 0 -0.823388 -0.475383 1.095998 6 1 0 0.823388 -0.475383 1.095998 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730998 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4571048 17.5156362 17.5156362 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4454201581 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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) = -83.2246885668 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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 symmetry-blocked form, NReq=2563751. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.33D-06 6.92D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.73D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.26D-12 7.36D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 4.34D-15 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10581 0.10581 0.18593 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24957 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66846 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88751 0.95638 0.95638 0.99939 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44172 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66113 1.76059 1.76059 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27051 2.27051 2.29472 Alpha virt. eigenvalues -- 2.44316 2.44316 2.44821 2.69139 2.69139 Alpha virt. eigenvalues -- 2.72394 2.90688 2.90688 3.03973 3.16386 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40168 3.40168 3.63740 Alpha virt. eigenvalues -- 4.11372 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 1 1 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 2 2S 0.00008 0.00506 0.00791 0.01675 0.00967 3 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 4 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 5 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 6 2 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02019 7 2S 0.00008 0.00506 0.00791 0.00000 -0.01934 8 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 9 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 10 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 11 3 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 12 2S 0.00008 0.00506 0.00791 -0.01675 0.00967 13 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 14 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 15 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 16 4 H 1S 0.00022 0.00012 0.13831 0.00000 0.27404 17 2S -0.00040 0.00134 0.01200 0.00000 0.15445 18 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 19 3PY 0.00008 -0.00013 -0.01847 0.00000 -0.00936 20 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 21 5 H 1S 0.00022 0.00012 0.13831 -0.23732 -0.13702 22 2S -0.00040 0.00134 0.01200 -0.13376 -0.07722 23 3PX -0.00007 0.00011 0.01599 -0.00398 -0.00932 24 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 25 3PZ 0.00003 -0.00023 -0.00528 0.00566 0.00327 26 6 H 1S 0.00022 0.00012 0.13831 0.23732 -0.13702 27 2S -0.00040 0.00134 0.01200 0.13376 -0.07722 28 3PX 0.00007 -0.00011 -0.01599 -0.00398 0.00932 29 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 30 3PZ 0.00003 -0.00023 -0.00528 -0.00566 0.00327 31 7 B 1S -0.00001 0.99298 -0.02711 0.00000 0.00000 32 2S -0.00017 0.05630 0.03791 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04748 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04748 35 2PZ 0.00021 0.00146 0.04165 0.00000 0.00000 36 3S -0.00072 -0.02599 -0.01978 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 39 3PZ -0.00024 -0.00133 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00344 0.00000 0.00078 41 4YY 0.00000 -0.00921 -0.00344 0.00000 -0.00078 42 4ZZ 0.00046 -0.00923 0.01348 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00732 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00732 46 8 N 1S 0.99264 -0.00011 -0.20478 0.00000 0.00000 47 2S 0.03475 0.00002 0.42803 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.49486 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.49486 50 2PZ 0.00085 0.00036 0.06376 0.00000 0.00000 51 3S 0.00450 0.00151 0.43473 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.25308 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.25308 54 3PZ -0.00033 -0.00170 0.02080 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00879 0.00000 -0.01243 56 4YY -0.00828 -0.00020 -0.00879 0.00000 0.01243 57 4ZZ -0.00847 -0.00058 -0.00783 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.01436 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.01941 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01941 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 0.02815 1 1 H 1S -0.10005 0.13734 0.13592 0.23542 0.01762 2 2S -0.07582 0.14683 0.15907 0.27552 -0.10506 3 3PX 0.00633 -0.00519 -0.00476 -0.00283 -0.00145 4 3PY 0.00365 -0.00299 0.00267 -0.00476 -0.00084 5 3PZ -0.00295 -0.00064 0.00248 0.00429 -0.00459 6 2 H 1S -0.10005 0.13734 -0.27184 0.00000 0.01762 7 2S -0.07582 0.14683 -0.31815 0.00000 -0.10506 8 3PX 0.00000 0.00000 0.00000 0.00542 0.00000 9 3PY -0.00731 0.00599 -0.00558 0.00000 0.00167 10 3PZ -0.00295 -0.00064 -0.00496 0.00000 -0.00459 11 3 H 1S -0.10005 0.13734 0.13592 -0.23542 0.01762 12 2S -0.07582 0.14683 0.15907 -0.27552 -0.10506 13 3PX -0.00633 0.00519 0.00476 -0.00283 0.00145 14 3PY 0.00365 -0.00299 0.00267 0.00476 -0.00084 15 3PZ -0.00295 -0.00064 0.00248 -0.00429 -0.00459 16 4 H 1S 0.06605 0.04102 -0.06631 0.00000 -0.06483 17 2S 0.03298 0.06119 -0.06979 0.00000 -0.84330 18 3PX 0.00000 0.00000 0.00000 -0.00172 0.00000 19 3PY -0.00613 -0.00293 0.00110 0.00000 -0.01191 20 3PZ 0.00821 0.00995 -0.00227 0.00000 -0.00240 21 5 H 1S 0.06605 0.04102 0.03316 0.05743 -0.06483 22 2S 0.03298 0.06119 0.03489 0.06044 -0.84330 23 3PX 0.00531 0.00254 0.00122 0.00040 0.01032 24 3PY 0.00306 0.00146 -0.00101 0.00122 0.00596 25 3PZ 0.00821 0.00995 0.00113 0.00196 -0.00240 26 6 H 1S 0.06605 0.04102 0.03316 -0.05743 -0.06483 27 2S 0.03298 0.06119 0.03489 -0.06044 -0.84330 28 3PX -0.00531 -0.00254 -0.00122 0.00040 -0.01032 29 3PY 0.00306 0.00146 -0.00101 -0.00122 0.00596 30 3PZ 0.00821 0.00995 0.00113 -0.00196 -0.00240 31 7 B 1S 0.16039 -0.09552 0.00000 0.00000 -0.01385 32 2S -0.24169 0.16419 0.00000 0.00000 0.01918 33 2PX 0.00000 0.00000 0.00000 0.37427 0.00000 34 2PY 0.00000 0.00000 0.37427 0.00000 0.00000 35 2PZ -0.07433 -0.23517 0.00000 0.00000 -0.11793 36 3S -0.15364 0.13999 0.00000 0.00000 0.21194 37 3PX 0.00000 0.00000 0.00000 0.15741 0.00000 38 3PY 0.00000 0.00000 0.15741 0.00000 0.00000 39 3PZ -0.01274 -0.04990 0.00000 0.00000 -0.22355 40 4XX 0.00315 0.01774 0.02099 0.00000 -0.00124 41 4YY 0.00315 0.01774 -0.02099 0.00000 -0.00124 42 4ZZ -0.01032 -0.03165 0.00000 0.00000 -0.00567 43 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00597 0.00000 45 4YZ 0.00000 0.00000 -0.00597 0.00000 0.00000 46 8 N 1S 0.01259 0.05025 0.00000 0.00000 -0.13141 47 2S -0.02573 -0.12053 0.00000 0.00000 0.19936 48 2PX 0.00000 0.00000 0.00000 -0.07196 0.00000 49 2PY 0.00000 0.00000 -0.07196 0.00000 0.00000 50 2PZ 0.39157 0.37974 0.00000 0.00000 0.16051 51 3S -0.05254 -0.22858 0.00000 0.00000 1.77379 52 3PX 0.00000 0.00000 0.00000 -0.02338 0.00000 53 3PY 0.00000 0.00000 -0.02338 0.00000 0.00000 54 3PZ 0.24666 0.25570 0.00000 0.00000 0.30115 55 4XX 0.00144 -0.00033 0.00555 0.00000 -0.04115 56 4YY 0.00144 -0.00033 -0.00555 0.00000 -0.04115 57 4ZZ -0.00295 0.01051 0.00000 0.00000 -0.02850 58 4XY 0.00000 0.00000 0.00000 0.00641 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.01588 0.00000 60 4YZ 0.00000 0.00000 -0.01588 0.00000 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10581 0.10581 0.18593 0.22058 0.22058 1 1 H 1S -0.00630 0.00364 0.04529 -0.05211 -0.09025 2 2S 0.02353 -0.01359 0.31634 -0.94676 -1.63983 3 3PX -0.00085 -0.00076 0.00339 -0.00748 0.00427 4 3PY 0.00076 0.00172 0.00196 0.01291 -0.00748 5 3PZ 0.00310 -0.00179 0.01322 0.00009 0.00015 6 2 H 1S 0.00000 -0.00727 0.04529 0.10421 0.00000 7 2S 0.00000 0.02717 0.31634 1.89351 0.00000 8 3PX -0.00216 0.00000 0.00000 0.00000 0.01723 9 3PY 0.00000 0.00041 -0.00392 -0.00005 0.00000 10 3PZ 0.00000 0.00358 0.01322 -0.00017 0.00000 11 3 H 1S 0.00630 0.00364 0.04529 -0.05211 0.09025 12 2S -0.02353 -0.01359 0.31634 -0.94676 1.63983 13 3PX -0.00085 0.00076 -0.00339 0.00748 0.00427 14 3PY -0.00076 0.00172 0.00196 0.01291 0.00748 15 3PZ -0.00310 -0.00179 0.01322 0.00009 -0.00015 16 4 H 1S 0.00000 0.13872 -0.04239 -0.05440 0.00000 17 2S 0.00000 1.57230 -0.43354 -0.10371 0.00000 18 3PX 0.00817 0.00000 0.00000 0.00000 -0.00143 19 3PY 0.00000 0.00463 -0.00205 -0.00099 0.00000 20 3PZ 0.00000 0.00571 0.00396 -0.01849 0.00000 21 5 H 1S 0.12014 -0.06936 -0.04239 0.02720 0.04711 22 2S 1.36165 -0.78615 -0.43354 0.05186 0.08982 23 3PX -0.00143 0.00554 0.00178 0.00019 -0.00110 24 3PY -0.00554 -0.00497 0.00103 -0.00132 0.00019 25 3PZ 0.00495 -0.00286 0.00396 0.00925 0.01601 26 6 H 1S -0.12014 -0.06936 -0.04239 0.02720 -0.04711 27 2S -1.36165 -0.78615 -0.43354 0.05186 -0.08982 28 3PX -0.00143 -0.00554 -0.00178 -0.00019 -0.00110 29 3PY 0.00554 -0.00497 0.00103 -0.00132 -0.00019 30 3PZ -0.00495 -0.00286 0.00396 0.00925 -0.01601 31 7 B 1S 0.00000 0.00000 -0.03287 0.00000 0.00000 32 2S 0.00000 0.00000 0.02308 0.00000 0.00000 33 2PX 0.03257 0.00000 0.00000 0.00000 0.30308 34 2PY 0.00000 -0.03257 0.00000 0.30308 0.00000 35 2PZ 0.00000 0.00000 0.36050 0.00000 0.00000 36 3S 0.00000 0.00000 0.16800 0.00000 0.00000 37 3PX -0.14045 0.00000 0.00000 0.00000 1.89264 38 3PY 0.00000 0.14045 0.00000 1.89264 0.00000 39 3PZ 0.00000 0.00000 1.36496 0.00000 0.00000 40 4XX 0.00000 -0.00415 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0.00029 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 47 2S 0.02712 -0.00262 0.00331 0.00110 0.00084 48 2PX 0.06370 0.02223 0.00080 0.00188 0.00082 49 2PY 0.02123 0.00741 0.00188 0.00022 0.00027 50 2PZ 0.01167 0.00516 0.00125 0.00042 0.00105 51 3S 0.03833 -0.01475 0.00210 0.00070 0.00076 52 3PX 0.05494 0.03067 -0.00007 0.00057 0.00025 53 3PY 0.01831 0.01022 0.00057 0.00060 0.00008 54 3PZ 0.01176 0.00926 0.00042 0.00014 0.00178 55 4XX 0.00058 0.00092 0.00000 -0.00009 -0.00001 56 4YY -0.00135 -0.00097 -0.00012 0.00000 -0.00002 57 4ZZ -0.00032 0.00035 -0.00004 -0.00001 0.00001 58 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 59 4XZ 0.00204 0.00027 0.00003 0.00006 -0.00002 60 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 31 32 33 34 35 31 7 B 1S 2.04320 32 2S 0.00019 0.17996 33 2PX 0.00000 0.00000 0.28467 34 2PY 0.00000 0.00000 0.00000 0.28467 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12513 36 3S -0.02515 0.09818 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07338 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07338 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 40 4XX -0.00186 0.00217 0.00000 0.00000 0.00000 41 4YY -0.00186 0.00217 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00392 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00005 0.00000 0.00000 -0.00095 47 2S -0.00001 0.00051 0.00000 0.00000 0.01641 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00022 0.00733 0.00000 0.00000 0.04464 51 3S 0.00025 -0.00443 0.00000 0.00000 0.04508 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ -0.00274 0.01615 0.00000 0.00000 0.05586 55 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00010 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00010 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00161 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00100 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 36 37 38 39 40 36 3S 0.08854 37 3PX 0.00000 0.04956 38 3PY 0.00000 0.00000 0.04956 39 3PZ 0.00000 0.00000 0.00000 0.00548 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00173 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00896 0.00000 0.00000 0.00186 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00209 0.00000 0.00000 0.00655 -0.00050 51 3S -0.02822 0.00000 0.00000 0.00975 -0.00170 52 3PX 0.00000 -0.00347 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00347 0.00000 0.00000 54 3PZ 0.00232 0.00000 0.00000 0.00775 -0.00335 55 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 56 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00031 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00052 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00173 42 4ZZ -0.00037 0.00275 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00362 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00061 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 50 2PZ -0.00050 0.00747 0.00000 0.00000 0.00000 51 3S -0.00170 0.00849 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00078 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00078 54 3PZ -0.00335 0.00916 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05990 47 2S -0.02646 0.39922 48 2PX 0.00000 0.00000 0.50013 49 2PY 0.00000 0.00000 0.00000 0.50013 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60319 51 3S -0.03324 0.33368 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20253 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48804 52 3PX 0.00000 0.12919 53 3PY 0.00000 0.00000 0.12919 54 3PZ 0.00000 0.00000 0.00000 0.25331 55 4XX -0.00517 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00517 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.52238 2 2S 0.58904 3 3PX 0.00299 4 3PY 0.00171 5 3PZ 0.00090 6 2 H 1S 0.52238 7 2S 0.58904 8 3PX 0.00107 9 3PY 0.00363 10 3PZ 0.00090 11 3 H 1S 0.52238 12 2S 0.58904 13 3PX 0.00299 14 3PY 0.00171 15 3PZ 0.00090 16 4 H 1S 0.50809 17 2S 0.16557 18 3PX 0.00416 19 3PY 0.01325 20 3PZ 0.00657 21 5 H 1S 0.50809 22 2S 0.16557 23 3PX 0.01097 24 3PY 0.00643 25 3PZ 0.00657 26 6 H 1S 0.50809 27 2S 0.16557 28 3PX 0.01097 29 3PY 0.00643 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51470 33 2PX 0.60212 34 2PY 0.60212 35 2PZ 0.31595 36 3S 0.33512 37 3PX 0.25552 38 3PY 0.25552 39 3PZ 0.04263 40 4XX 0.01261 41 4YY 0.01261 42 4ZZ 0.00910 43 4XY 0.00958 44 4XZ 0.00282 45 4YZ 0.00282 46 8 N 1S 1.99170 47 2S 0.78801 48 2PX 0.80892 49 2PY 0.80892 50 2PZ 0.92321 51 3S 0.84709 52 3PX 0.43251 53 3PY 0.43251 54 3PZ 0.57254 55 4XX -0.01098 56 4YY -0.01098 57 4ZZ -0.01309 58 4XY 0.00459 59 4XZ 0.00811 60 4YZ 0.00811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766817 -0.020019 -0.020019 -0.001445 0.003408 -0.001445 2 H -0.020019 0.766817 -0.020019 0.003408 -0.001445 -0.001445 3 H -0.020019 -0.020019 0.766817 -0.001445 -0.001445 0.003408 4 H -0.001445 0.003408 -0.001445 0.418830 -0.021343 -0.021343 5 H 0.003408 -0.001445 -0.001445 -0.021343 0.418830 -0.021343 6 H -0.001445 -0.001445 0.003408 -0.021343 -0.021343 0.418830 7 B 0.417309 0.417309 0.417309 -0.017585 -0.017585 -0.017585 8 N -0.027581 -0.027581 -0.027581 0.338568 0.338568 0.338568 7 8 1 H 0.417309 -0.027581 2 H 0.417309 -0.027581 3 H 0.417309 -0.027581 4 H -0.017585 0.338568 5 H -0.017585 0.338568 6 H -0.017585 0.338568 7 B 3.582428 0.183206 8 N 0.183206 6.475016 Mulliken charges: 1 1 H -0.117024 2 H -0.117024 3 H -0.117024 4 H 0.302354 5 H 0.302354 6 H 0.302354 7 B 0.035193 8 N -0.591183 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315879 8 N 0.315879 APT charges: 1 1 H -0.235458 2 H -0.235456 3 H -0.235458 4 H 0.180817 5 H 0.180817 6 H 0.180817 7 B 0.527411 8 N -0.363492 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178961 8 N 0.178960 Electronic spatial extent (au): = 117.9049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5667 Tot= 5.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3601 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5932 ZZZ= 18.3895 XYY= 0.0000 XXY= -1.5932 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6650 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7834 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5150 YYZZ= -23.5150 XXYZ= -0.7834 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044542015805D+01 E-N=-2.729768236249D+02 KE= 8.236710383203D+01 Symmetry A' KE= 7.822464945429D+01 Symmetry A" KE= 4.142454377740D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413466 21.956783 2 (A1)--O -6.674653 10.799456 3 (A1)--O -0.947573 1.854325 4 (E)--O -0.548051 1.348106 5 (E)--O -0.548051 1.348106 6 (A1)--O -0.503863 1.217569 7 (A1)--O -0.346837 1.212965 8 (E)--O -0.266909 0.723121 9 (E)--O -0.266909 0.723121 10 (A1)--V 0.028148 1.063434 11 (E)--V 0.105811 1.055855 12 (E)--V 0.105811 1.055855 13 (A1)--V 0.185927 1.077656 14 (E)--V 0.220579 0.666821 15 (E)--V 0.220579 0.666821 16 (A1)--V 0.249566 1.208195 17 (E)--V 0.455127 1.389984 18 (E)--V 0.455127 1.389984 19 (A1)--V 0.478532 1.641821 20 (E)--V 0.652909 1.724394 21 (E)--V 0.652909 1.724394 22 (A1)--V 0.668461 2.061684 23 (A1)--V 0.788810 2.228175 24 (E)--V 0.801370 2.818133 25 (E)--V 0.801370 2.818133 26 (A1)--V 0.887506 2.302774 27 (E)--V 0.956384 2.075919 28 (E)--V 0.956384 2.075919 29 (A1)--V 0.999386 2.325667 30 (E)--V 1.184841 2.115763 31 (E)--V 1.184841 2.115763 32 (A1)--V 1.441715 2.588901 33 (E)--V 1.549380 2.506166 34 (E)--V 1.549380 2.506166 35 (A1)--V 1.661134 2.852432 36 (E)--V 1.760588 2.729707 37 (E)--V 1.760588 2.729707 38 (A2)--V 2.005009 2.906536 39 (A2)--V 2.086632 2.772278 40 (E)--V 2.180890 3.441707 41 (E)--V 2.180890 3.441707 42 (E)--V 2.270510 3.109299 43 (E)--V 2.270510 3.109299 44 (A1)--V 2.294721 3.615905 45 (E)--V 2.443156 3.302305 46 (E)--V 2.443156 3.302305 47 (A1)--V 2.448214 3.174885 48 (E)--V 2.691388 3.490313 49 (E)--V 2.691388 3.490313 50 (A1)--V 2.723942 3.721558 51 (E)--V 2.906884 3.974680 52 (E)--V 2.906884 3.974680 53 (A1)--V 3.039727 4.388257 54 (A1)--V 3.163856 5.635104 55 (E)--V 3.218332 4.591578 56 (E)--V 3.218332 4.591578 57 (E)--V 3.401676 5.214153 58 (E)--V 3.401676 5.214153 59 (A1)--V 3.637399 7.739132 60 (A1)--V 4.113723 9.216672 Total kinetic energy from orbitals= 8.236710383203D+01 Exact polarizability: 24.111 0.000 24.111 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 ******************************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: NH3BH3 Frequency 1 Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05824 0.04379 2 H 1 S Ryd( 2S) 0.00014 0.80220 3 H 1 px Ryd( 2p) 0.00022 2.76030 4 H 1 py Ryd( 2p) 0.00008 2.47441 5 H 1 pz Ryd( 2p) 0.00008 2.33626 6 H 2 S Val( 1S) 1.05824 0.04379 7 H 2 S Ryd( 2S) 0.00014 0.80220 8 H 2 px Ryd( 2p) 0.00001 2.33147 9 H 2 py Ryd( 2p) 0.00029 2.90324 10 H 2 pz Ryd( 2p) 0.00008 2.33626 11 H 3 S Val( 1S) 1.05824 0.04379 12 H 3 S Ryd( 2S) 0.00014 0.80220 13 H 3 px Ryd( 2p) 0.00022 2.76030 14 H 3 py Ryd( 2p) 0.00008 2.47441 15 H 3 pz Ryd( 2p) 0.00008 2.33626 16 H 4 S Val( 1S) 0.56146 0.09991 17 H 4 S Ryd( 2S) 0.00110 0.55191 18 H 4 px Ryd( 2p) 0.00022 2.29817 19 H 4 py Ryd( 2p) 0.00056 2.91514 20 H 4 pz Ryd( 2p) 0.00031 2.37492 21 H 5 S Val( 1S) 0.56146 0.09991 22 H 5 S Ryd( 2S) 0.00110 0.55191 23 H 5 px Ryd( 2p) 0.00048 2.76090 24 H 5 py Ryd( 2p) 0.00031 2.45241 25 H 5 pz Ryd( 2p) 0.00031 2.37492 26 H 6 S Val( 1S) 0.56146 0.09991 27 H 6 S Ryd( 2S) 0.00110 0.55191 28 H 6 px Ryd( 2p) 0.00048 2.76090 29 H 6 py Ryd( 2p) 0.00031 2.45241 30 H 6 pz Ryd( 2p) 0.00031 2.37492 31 B 7 S Cor( 1S) 1.99948 -6.58904 32 B 7 S Val( 2S) 0.85085 0.04277 33 B 7 S Ryd( 3S) 0.00019 0.80448 34 B 7 S Ryd( 4S) 0.00001 3.57385 35 B 7 px Val( 2p) 0.95394 0.11534 36 B 7 px Ryd( 3p) 0.00098 0.44958 37 B 7 py Val( 2p) 0.95394 0.11534 38 B 7 py Ryd( 3p) 0.00098 0.44958 39 B 7 pz Val( 2p) 0.40575 0.09586 40 B 7 pz Ryd( 3p) 0.00134 0.48333 41 B 7 dxy Ryd( 3d) 0.00093 1.98361 42 B 7 dxz Ryd( 3d) 0.00008 1.70387 43 B 7 dyz Ryd( 3d) 0.00008 1.70387 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98361 45 B 7 dz2 Ryd( 3d) 0.00143 1.93879 46 N 8 S Cor( 1S) 1.99973 -14.26080 47 N 8 S Val( 2S) 1.43812 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39024 49 N 8 S Ryd( 4S) 0.00000 3.83707 50 N 8 px Val( 2p) 1.44436 -0.28004 51 N 8 px Ryd( 3p) 0.00046 0.76242 52 N 8 py Val( 2p) 1.44436 -0.28004 53 N 8 py Ryd( 3p) 0.00046 0.76242 54 N 8 pz Val( 2p) 1.62714 -0.30131 55 N 8 pz Ryd( 3p) 0.00337 0.79969 56 N 8 dxy Ryd( 3d) 0.00029 2.38808 57 N 8 dxz Ryd( 3d) 0.00111 2.16213 58 N 8 dyz Ryd( 3d) 0.00111 2.16213 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38808 60 N 8 dz2 Ryd( 3d) 0.00004 2.30166 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05876 0.00000 1.05824 0.00052 1.05876 H 2 -0.05876 0.00000 1.05824 0.00052 1.05876 H 3 -0.05876 0.00000 1.05824 0.00052 1.05876 H 4 0.43635 0.00000 0.56146 0.00219 0.56365 H 5 0.43635 0.00000 0.56146 0.00219 0.56365 H 6 0.43635 0.00000 0.56146 0.00219 0.56365 B 7 -0.17089 1.99948 3.16448 0.00694 5.17089 N 8 -0.96189 1.99973 5.95399 0.00817 7.96189 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02324 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97676 ( 99.8709% of 18) Natural Rydberg Basis 0.02324 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) 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 17.95488 0.04512 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95567 ( 99.683% of 14) ================== ============================ Total Lewis 17.95488 ( 99.749% of 18) ----------------------------------------------------- Valence non-Lewis 0.03590 ( 0.199% of 18) Rydberg non-Lewis 0.00922 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04512 ( 0.251% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99084) BD ( 1) H 1 - B 7 ( 53.12%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.7067 -0.0061 0.4080 -0.0035 -0.2262 -0.0155 0.0219 -0.0034 -0.0020 0.0127 -0.0157 2. (1.99084) BD ( 1) H 2 - B 7 ( 53.12%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2262 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 3. (1.99084) BD ( 1) H 3 - B 7 ( 53.12%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.7067 0.0061 0.4080 -0.0035 -0.2262 -0.0155 -0.0219 0.0034 -0.0020 0.0127 -0.0157 4. (1.99646) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0046 0.0000 0.0000 0.0198 -0.0114 -0.0021 5. (1.99646) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0046 -0.0098 0.0172 0.0099 -0.0057 0.0021 6. (1.99646) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0046 -0.0098 0.0172 -0.0099 0.0057 -0.0021 7. (1.99378) BD ( 1) B 7 - N 8 ( 18.13%) 0.4258* B 7 s( 15.52%)p 5.43( 84.22%)d 0.02( 0.26%) -0.0001 -0.3934 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9174 -0.0264 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 81.87%) 0.9048* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 0.0297 0.0171 0.1378 11. (0.00001) RY*( 2) H 1 s( 0.11%)p99.99( 99.89%) 12. (0.00001) RY*( 3) H 1 s( 0.04%)p99.99( 99.96%) 13. (0.00001) RY*( 4) H 1 s( 1.91%)p51.41( 98.09%) 14. (0.00014) RY*( 1) H 2 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 0.0000 -0.0343 0.1378 15. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 16. (0.00001) RY*( 3) H 2 s( 0.14%)p99.99( 99.86%) 17. (0.00001) RY*( 4) H 2 s( 1.91%)p51.41( 98.09%) 18. (0.00014) RY*( 1) H 3 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 -0.0297 0.0171 0.1378 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 21. (0.00001) RY*( 4) H 3 s( 1.91%)p51.41( 98.09%) 22. (0.00119) RY*( 1) H 4 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0000 -0.0417 0.2944 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.84%)p10.31( 91.16%) 0.0002 0.2973 0.0000 0.1386 -0.9447 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0361 0.0209 0.2944 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.84%)p10.31( 91.16%) 0.0002 0.2973 -0.1200 -0.0693 -0.9447 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0361 0.0209 0.2944 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.84%)p10.31( 91.16%) 0.0002 0.2973 0.1200 -0.0693 -0.9447 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 0.0000 0.0000 0.0000 0.0000 -0.1271 0.2443 0.0000 0.0000 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 0.0000 0.0000 0.0000 0.0000 0.2443 -0.1271 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.86%)p50.38( 93.53%)d 2.48( 4.61%) 0.0000 0.0147 -0.0584 0.1222 0.0000 0.0000 0.0000 0.0000 -0.0473 0.9660 0.0000 0.0000 0.0000 0.0000 0.2147 37. (0.00002) RY*( 4) B 7 s( 98.98%)p 0.00( 0.15%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.12( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.87%)d16.04( 94.13%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.07%)d15.47( 93.93%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d60.99( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.74%)p 6.85( 5.07%)d99.99( 94.19%) 44. (0.00047) RY*( 1) N 8 s( 60.01%)p 0.63( 37.65%)d 0.04( 2.35%) 0.0000 -0.0191 0.7738 -0.0319 0.0000 0.0000 0.0000 0.0000 0.0349 0.6126 0.0000 0.0000 0.0000 0.0000 -0.1532 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0557 0.0000 0.0000 0.0000 0.0000 -0.2208 0.9734 0.0000 0.0000 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0557 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2208 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.54%)p 1.59( 61.40%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.84%)p 0.31( 0.57%)d53.07( 97.59%) 54. (0.00207) BD*( 1) H 1 - B 7 ( 46.88%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 -0.7067 0.0061 -0.4080 0.0035 0.2262 0.0155 -0.0219 0.0034 0.0020 -0.0127 0.0157 55. (0.00207) BD*( 1) H 2 - B 7 ( 46.88%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0070 0.2262 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 56. (0.00207) BD*( 1) H 3 - B 7 ( 46.88%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.7067 -0.0061 -0.4080 0.0035 0.2262 0.0155 0.0219 -0.0034 0.0020 -0.0127 0.0157 57. (0.00815) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0046 0.0000 0.0000 0.0198 -0.0114 -0.0021 58. (0.00815) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0046 -0.0098 0.0172 0.0099 -0.0057 0.0021 59. (0.00815) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0046 -0.0098 0.0172 -0.0099 0.0057 -0.0021 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.87%) 0.9048* B 7 s( 15.52%)p 5.43( 84.22%)d 0.02( 0.26%) -0.0001 -0.3934 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9174 -0.0264 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 18.13%) -0.4258* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 7 75.4 210.0 -- -- -- 106.6 30.0 2.0 2. BD ( 1) H 2 - B 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 3. BD ( 1) H 3 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 4. BD ( 1) H 4 - N 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 5. BD ( 1) H 5 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 6. BD ( 1) H 6 - N 8 111.0 150.0 -- -- -- 67.3 330.0 1.7 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 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.48 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.48 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.48 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.01 6.86 0.074 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.105 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.52 14.53 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99084 -0.33971 58(v),60(g) 2. BD ( 1) H 2 - B 7 1.99084 -0.33971 57(v),60(g) 3. BD ( 1) H 3 - B 7 1.99084 -0.33971 59(v),60(g) 4. BD ( 1) H 4 - N 8 1.99646 -0.67493 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99646 -0.67493 60(g) 6. BD ( 1) H 6 - N 8 1.99646 -0.67493 60(g) 7. BD ( 1) B 7 - N 8 1.99378 -0.59841 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58910 60(g) 9. CR ( 1) N 8 1.99973 -14.26068 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83220 11. RY*( 2) H 1 0.00001 2.76217 12. RY*( 3) H 1 0.00001 2.47490 13. RY*( 4) H 1 0.00001 2.30171 14. RY*( 1) H 2 0.00014 0.83220 15. RY*( 2) H 2 0.00001 2.33147 16. RY*( 3) H 2 0.00001 2.90560 17. RY*( 4) H 2 0.00001 2.30171 18. RY*( 1) H 3 0.00014 0.83220 19. RY*( 2) H 3 0.00001 2.76217 20. RY*( 3) H 3 0.00001 2.47490 21. RY*( 4) H 3 0.00001 2.30171 22. RY*( 1) H 4 0.00119 0.72011 23. RY*( 2) H 4 0.00022 2.29817 24. RY*( 3) H 4 0.00021 2.15107 25. RY*( 4) H 4 0.00001 2.96065 26. RY*( 1) H 5 0.00119 0.72011 27. RY*( 2) H 5 0.00022 2.29817 28. RY*( 3) H 5 0.00021 2.15107 29. RY*( 4) H 5 0.00001 2.96065 30. RY*( 1) H 6 0.00119 0.72011 31. RY*( 2) H 6 0.00022 2.29817 32. RY*( 3) H 6 0.00021 2.15107 33. RY*( 4) H 6 0.00001 2.96065 34. RY*( 1) B 7 0.00100 0.54888 35. RY*( 2) B 7 0.00100 0.54888 36. RY*( 3) B 7 0.00067 0.60717 37. RY*( 4) B 7 0.00002 0.82437 38. RY*( 5) B 7 0.00000 3.51474 39. RY*( 6) B 7 0.00000 1.95118 40. RY*( 7) B 7 0.00000 1.63078 41. RY*( 8) B 7 0.00000 1.63812 42. RY*( 9) B 7 0.00000 1.94384 43. RY*( 10) B 7 0.00000 1.83583 44. RY*( 1) N 8 0.00047 1.25830 45. RY*( 2) N 8 0.00032 2.28871 46. RY*( 3) N 8 0.00032 2.28871 47. RY*( 4) N 8 0.00003 0.95385 48. RY*( 5) N 8 0.00000 3.82361 49. RY*( 6) N 8 0.00000 2.25349 50. RY*( 7) N 8 0.00000 0.76428 51. RY*( 8) N 8 0.00000 0.76588 52. RY*( 9) N 8 0.00000 2.25189 53. RY*( 10) N 8 0.00000 2.29989 54. BD*( 1) H 1 - B 7 0.00207 0.48656 55. BD*( 1) H 2 - B 7 0.00207 0.48656 56. BD*( 1) H 3 - B 7 0.00207 0.48656 57. BD*( 1) H 4 - N 8 0.00815 0.41823 58. BD*( 1) H 5 - N 8 0.00815 0.41823 59. BD*( 1) H 6 - N 8 0.00815 0.41823 60. BD*( 1) B 7 - N 8 0.00526 0.26809 ------------------------------- Total Lewis 17.95488 ( 99.7493%) Valence non-Lewis 0.03590 ( 0.1995%) Rydberg non-Lewis 0.00922 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0273 -0.0066 -0.0053 10.0706 10.1187 37.8782 Low frequencies --- 265.3000 634.4256 639.2063 Diagonal vibrational polarizability: 2.5485834 2.5485739 5.0116437 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 A2 A1 E Frequencies -- 265.2473 634.4256 639.2056 Red. masses -- 1.0078 4.9943 1.0452 Frc consts -- 0.0418 1.1844 0.2516 IR Inten -- 0.0000 13.8837 3.5432 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.32 0.00 -0.03 -0.02 0.29 0.11 0.01 0.44 2 1 -0.36 0.00 0.00 0.00 0.03 0.29 0.15 0.02 -0.10 3 1 0.18 0.32 0.00 0.03 -0.02 0.29 0.12 0.05 -0.34 4 1 -0.45 0.00 0.00 0.00 0.00 -0.36 0.21 0.04 -0.13 5 1 0.22 -0.39 0.00 0.00 0.00 -0.36 0.18 0.03 0.56 6 1 0.22 0.39 0.00 0.00 0.00 -0.36 0.18 0.06 -0.43 7 5 0.00 0.00 0.00 0.00 0.00 0.48 -0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.05 -0.01 0.00 4 5 6 E E E Frequencies -- 639.2072 1069.8674 1069.8687 Red. masses -- 1.0452 1.3349 1.3349 Frc consts -- 0.2516 0.9002 0.9002 IR Inten -- 3.5442 40.5031 40.5016 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.14 -0.13 0.06 -0.02 0.60 0.07 -0.15 -0.18 2 1 0.03 -0.11 0.45 0.16 0.01 -0.15 0.04 -0.04 0.61 3 1 0.01 -0.13 -0.31 0.08 0.09 -0.46 -0.04 -0.12 -0.43 4 1 0.05 -0.17 0.57 -0.12 -0.02 0.10 -0.03 0.07 -0.43 5 1 0.06 -0.20 -0.17 -0.07 0.00 -0.43 -0.04 0.12 0.13 6 1 0.02 -0.19 -0.40 -0.09 -0.05 0.32 0.01 0.10 0.31 7 5 -0.01 0.03 0.00 -0.13 -0.03 0.00 -0.03 0.13 0.00 8 7 -0.01 0.05 0.00 0.10 0.02 0.00 0.02 -0.10 0.00 7 8 9 A1 E E Frequencies -- 1197.0975 1204.0675 1204.0683 Red. masses -- 1.1455 1.0608 1.0608 Frc consts -- 0.9671 0.9061 0.9061 IR Inten -- 108.8219 3.4898 3.4901 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.09 0.55 0.00 -0.25 -0.27 -0.39 0.60 -0.08 2 1 0.00 -0.17 0.55 0.73 -0.03 0.07 -0.17 -0.13 0.27 3 1 -0.15 0.09 0.55 0.17 0.50 0.20 0.35 0.43 -0.19 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 7 5 0.00 0.00 -0.11 -0.07 -0.02 0.00 0.02 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A1 E E Frequencies -- 1328.3039 1675.8635 1675.8635 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2258 1.7466 1.7466 IR Inten -- 113.8617 27.5872 27.5868 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 2 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.74 -0.02 0.03 -0.08 -0.15 0.28 5 1 0.18 0.11 0.53 0.03 -0.33 -0.26 -0.39 0.56 -0.11 6 1 -0.18 0.11 0.53 0.12 0.45 0.23 0.38 0.48 -0.17 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 -0.01 0.00 0.01 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2468.6420 2528.2368 2528.2389 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6691 4.2089 4.2089 IR Inten -- 67.3661 231.5667 231.5586 Atom AN X Y Z X Y Z X Y Z 1 1 -0.48 -0.28 0.15 0.64 0.38 -0.21 0.21 0.11 -0.07 2 1 0.00 0.56 0.15 -0.01 0.17 0.05 0.00 0.76 0.21 3 1 0.48 -0.28 0.15 0.50 -0.30 0.16 -0.46 0.25 -0.15 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 5 0.00 0.00 -0.04 -0.10 -0.02 0.00 0.02 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A1 E E Frequencies -- 3464.5261 3581.7508 3581.7508 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2627 8.2549 8.2549 IR Inten -- 2.5214 28.0735 28.0739 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 0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 -0.01 -0.01 5 1 -0.47 -0.27 0.18 0.35 0.18 -0.15 0.56 0.33 -0.24 6 1 0.47 -0.27 0.18 -0.33 0.17 -0.14 0.57 -0.34 0.25 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56864 103.03601 103.03601 X 0.00000 0.94788 -0.31863 Y 0.00000 0.31863 0.94788 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52538 0.84062 0.84062 Rotational constants (GHZ): 73.45710 17.51564 17.51564 Zero-point vibrational energy 183963.1 (Joules/Mol) 43.96824 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.63 912.80 919.67 919.68 1539.30 (Kelvin) 1539.30 1722.35 1732.38 1732.38 1911.13 2411.19 2411.19 3551.82 3637.56 3637.57 4984.67 5153.33 5153.33 Zero-point correction= 0.070068 (Hartree/Particle) Thermal correction to Energy= 0.073908 Thermal correction to Enthalpy= 0.074852 Thermal correction to Gibbs Free Energy= 0.047609 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.002 57.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.601 6.041 3.095 Vibration 1 0.671 1.737 1.627 Q Log10(Q) Ln(Q) Total Bot 0.126374D-21 -21.898343 -50.422799 Total V=0 0.214073D+11 10.330562 23.786998 Vib (Bot) 0.963848D-32 -32.015991 -73.719544 Vib (Bot) 1 0.730361D+00 -0.136462 -0.314216 Vib (V=0) 0.163273D+01 0.212914 0.490252 Vib (V=0) 1 0.138511D+01 0.141486 0.325783 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192710D+04 3.284905 7.563773 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000189821 -0.000109593 0.000082311 2 1 0.000000000 0.000219187 0.000082311 3 1 0.000189821 -0.000109593 0.000082311 4 1 0.000000000 0.000013824 0.000052045 5 1 -0.000011972 -0.000006912 0.000052045 6 1 0.000011972 -0.000006912 0.000052045 7 5 0.000000000 0.000000000 -0.000349025 8 7 0.000000000 0.000000000 -0.000054045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349025 RMS 0.000111410 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 --- 0.00268 0.01760 0.01760 0.04257 0.05837 Eigenvalues --- 0.05837 0.08914 0.08914 0.12367 0.14020 Eigenvalues --- 0.14020 0.19824 0.30459 0.50734 0.50734 Eigenvalues --- 0.61224 0.94827 0.94827 Angle between quadratic step and forces= 32.01 degrees. ClnCor: largest displacement from symmetrization is 9.21D-09 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. TrRot= 0.000000 0.000000 -0.000167 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.91661 -0.00019 0.00000 -0.00067 -0.00067 1.91594 Y1 1.10656 -0.00011 0.00000 -0.00039 -0.00039 1.10617 Z1 -2.34626 0.00008 0.00000 0.00004 -0.00012 -2.34638 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -2.21311 0.00022 0.00000 0.00078 0.00078 -2.21234 Z2 -2.34626 0.00008 0.00000 0.00004 -0.00012 -2.34638 X3 -1.91661 0.00019 0.00000 0.00067 0.00067 -1.91594 Y3 1.10656 -0.00011 0.00000 -0.00039 -0.00039 1.10617 Z3 -2.34626 0.00008 0.00000 0.00004 -0.00012 -2.34638 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.79669 0.00001 0.00000 -0.00017 -0.00017 1.79652 Z4 2.07114 0.00005 0.00000 0.00077 0.00060 2.07174 X5 -1.55598 -0.00001 0.00000 0.00015 0.00015 -1.55583 Y5 -0.89834 -0.00001 0.00000 0.00008 0.00008 -0.89826 Z5 2.07114 0.00005 0.00000 0.00077 0.00060 2.07174 X6 1.55598 0.00001 0.00000 -0.00015 -0.00015 1.55583 Y6 -0.89834 -0.00001 0.00000 0.00008 0.00008 -0.89826 Z6 2.07114 0.00005 0.00000 0.00077 0.00060 2.07174 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.76887 -0.00035 0.00000 -0.00118 -0.00134 -1.77021 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.38139 -0.00005 0.00000 0.00007 -0.00009 1.38129 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-5.208288D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AF1816|15 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||NH3BH3 Frequency 1||0,1|H,1.0142281656,0.5855 647132,-1.241587|H,-0.0000001656,-1.1711297132,-1.241587|H,-1.014228,0 .585565,-1.241587|H,0.0000001344,0.950766,1.095998|H,-0.8233875763,-0. 4753828836,1.095998|H,0.8233874418,-0.4753831164,1.095998|B,0.,0.,-0.9 36044|N,0.,0.,0.730998||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.224 6886|RMSD=4.080e-009|RMSF=1.114e-004|ZeroPoint=0.0700679|Thermal=0.073 908|Dipole=0.,0.,2.1900983|DipoleDeriv=-0.3302108,-0.1302345,0.0763287 ,-0.1302373,-0.1798196,0.0440699,-0.011961,-0.0069031,-0.1963433,-0.10 46277,-0.000001,0.0000007,-0.0000024,-0.4053965,-0.0881382,0.0000011,0 .0138075,-0.1963447,-0.3302107,0.1302345,-0.0763287,0.1302373,-0.17981 97,0.0440699,0.011961,-0.0069032,-0.1963433,0.2038697,0.,0.,0.,0.17218 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0691,-0.00005205,0.,0.,0.00034902,0.,0.,0.00005405|||@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 16:49:30 2018.