Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3148. 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 10-May-2018 ****************************************** %chk=H:\Chemistry\Year 2\Computational Labs\Inorganic Comp Labs\emck_nh3bh3_freq .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 and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.01396 0.58541 -1.2414 H -1.01396 0.58541 -1.2414 H 0. -1.17082 -1.2414 H 0. 0.9506 1.09694 H -0.82325 -0.4753 1.09694 H 0.82325 -0.4753 1.09694 N 0. 0. 0.73136 B 0. 0. -0.93723 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 1.013958 0.585409 -1.241399 2 1 0 -1.013958 0.585409 -1.241399 3 1 0 0.000000 -1.170818 -1.241399 4 1 0 0.000000 0.950603 1.096937 5 1 0 -0.823247 -0.475302 1.096937 6 1 0 0.823247 -0.475302 1.096937 7 7 0 0.000000 0.000000 0.731361 8 5 0 0.000000 0.000000 -0.937228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027916 0.000000 3 H 2.027916 2.027916 0.000000 4 H 2.574741 2.574741 3.157252 0.000000 5 H 3.157253 2.574741 2.574741 1.646493 0.000000 6 H 2.574741 3.157253 2.574741 1.646493 1.646494 7 N 2.294035 2.294035 2.294035 1.018475 1.018476 8 B 1.209684 1.209684 1.209684 2.245323 2.245323 6 7 8 6 H 0.000000 7 N 1.018476 0.000000 8 B 2.245323 1.668589 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 1.013958 0.585409 -1.241399 2 1 0 -1.013958 0.585409 -1.241399 3 1 0 0.000000 -1.170818 -1.241399 4 1 0 0.000000 0.950603 1.096937 5 1 0 -0.823246 -0.475302 1.096937 6 1 0 0.823246 -0.475302 1.096937 7 7 0 0.000000 0.000000 0.731361 8 5 0 0.000000 0.000000 -0.937228 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4906942 17.4944486 17.4944486 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 40.4352028946 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) = -83.2246889022 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 6.95D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.72D-05. 7 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.23D-12 7.36D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.33D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 85 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 -- -14.41332 -6.67460 -0.94735 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18552 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65287 0.65287 0.66872 0.78881 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88741 0.95674 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44150 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66069 1.76083 1.76083 2.00533 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18126 2.27049 2.27049 2.29431 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44765 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72489 2.90674 2.90674 3.04093 3.16378 Alpha virt. eigenvalues -- 3.21928 3.21928 3.40207 3.40207 3.63681 Alpha virt. eigenvalues -- 4.11343 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41332 -6.67460 -0.94735 -0.54779 -0.54779 1 1 H 1S 0.00004 -0.00063 0.00783 0.01749 0.01010 2 2S 0.00008 0.00507 0.00792 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 -0.01749 0.01010 7 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 8 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 9 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 10 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 11 3 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02019 12 2S 0.00008 0.00507 0.00792 0.00000 -0.01934 13 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 14 3PY 0.00001 0.00030 0.00134 0.00000 -0.00044 15 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 16 4 H 1S 0.00022 0.00012 0.13834 0.00000 0.27404 17 2S -0.00040 0.00134 0.01202 0.00000 0.15460 18 3PX 0.00000 0.00000 0.00000 0.01218 0.00000 19 3PY 0.00008 -0.00013 -0.01847 0.00000 -0.00935 20 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 21 5 H 1S 0.00022 0.00012 0.13834 -0.23733 -0.13702 22 2S -0.00040 0.00134 0.01202 -0.13389 -0.07730 23 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 24 3PY -0.00004 0.00007 0.00923 -0.00932 0.00680 25 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 26 6 H 1S 0.00022 0.00012 0.13834 0.23733 -0.13702 27 2S -0.00040 0.00134 0.01202 0.13389 -0.07730 28 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 29 3PY -0.00004 0.00007 0.00923 0.00932 0.00680 30 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42798 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 35 2PZ 0.00085 0.00036 0.06403 0.00000 0.00000 36 3S 0.00450 0.00153 0.43477 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25307 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.25307 39 3PZ -0.00033 -0.00171 0.02087 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 41 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 42 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.01947 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01947 46 8 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 47 2S -0.00017 0.05631 0.03779 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.04739 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04739 50 2PZ 0.00021 0.00146 0.04145 0.00000 0.00000 51 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00179 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00179 54 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00342 0.00000 0.00079 56 4YY 0.00000 -0.00921 -0.00342 0.00000 -0.00079 57 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00729 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00729 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50373 -0.34677 -0.26708 -0.26708 0.02818 1 1 H 1S -0.10032 0.13717 0.23547 0.13595 0.01757 2 2S -0.07605 0.14659 0.27545 0.15903 -0.10515 3 3PX 0.00634 -0.00518 -0.00284 -0.00477 -0.00144 4 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 5 3PZ -0.00295 -0.00066 0.00428 0.00247 -0.00460 6 2 H 1S -0.10032 0.13717 -0.23547 0.13595 0.01757 7 2S -0.07605 0.14659 -0.27545 0.15903 -0.10515 8 3PX -0.00634 0.00518 -0.00284 0.00477 0.00144 9 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 10 3PZ -0.00295 -0.00066 -0.00428 0.00247 -0.00460 11 3 H 1S -0.10032 0.13717 0.00000 -0.27190 0.01757 12 2S -0.07605 0.14659 0.00000 -0.31806 -0.10515 13 3PX 0.00000 0.00000 0.00543 0.00000 0.00000 14 3PY -0.00732 0.00599 0.00000 -0.00559 0.00167 15 3PZ -0.00295 -0.00066 0.00000 -0.00495 -0.00460 16 4 H 1S 0.06597 0.04115 0.00000 -0.06623 -0.06475 17 2S 0.03291 0.06126 0.00000 -0.06966 -0.84312 18 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 19 3PY -0.00612 -0.00294 0.00000 0.00110 -0.01190 20 3PZ 0.00819 0.00996 0.00000 -0.00226 -0.00242 21 5 H 1S 0.06597 0.04115 0.05736 0.03311 -0.06475 22 2S 0.03291 0.06126 0.06033 0.03483 -0.84312 23 3PX 0.00530 0.00255 0.00039 0.00122 0.01031 24 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 25 3PZ 0.00819 0.00996 0.00195 0.00113 -0.00242 26 6 H 1S 0.06597 0.04115 -0.05736 0.03311 -0.06475 27 2S 0.03291 0.06126 -0.06033 0.03483 -0.84312 28 3PX -0.00530 -0.00255 0.00039 -0.00122 -0.01031 29 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 30 3PZ 0.00819 0.00996 -0.00195 0.00113 -0.00242 31 7 N 1S 0.01264 0.05037 0.00000 0.00000 -0.13142 32 2S -0.02579 -0.12074 0.00000 0.00000 0.19933 33 2PX 0.00000 0.00000 -0.07189 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.07189 0.00000 35 2PZ 0.39083 0.38038 0.00000 0.00000 0.16040 36 3S -0.05284 -0.22915 0.00000 0.00000 1.77356 37 3PX 0.00000 0.00000 -0.02330 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.02330 0.00000 39 3PZ 0.24638 0.25632 0.00000 0.00000 0.30131 40 4XX 0.00143 -0.00034 0.00000 0.00554 -0.04114 41 4YY 0.00143 -0.00034 0.00000 -0.00554 -0.04114 42 4ZZ -0.00290 0.01056 0.00000 0.00000 -0.02856 43 4XY 0.00000 0.00000 0.00639 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 46 8 B 1S 0.16049 -0.09548 0.00000 0.00000 -0.01379 47 2S -0.24190 0.16413 0.00000 0.00000 0.01919 48 2PX 0.00000 0.00000 0.37443 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.37443 0.00000 50 2PZ -0.07392 -0.23481 0.00000 0.00000 -0.11824 51 3S -0.15365 0.13987 0.00000 0.00000 0.21196 52 3PX 0.00000 0.00000 0.15715 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15715 0.00000 54 3PZ -0.01269 -0.05005 0.00000 0.00000 -0.22382 55 4XX 0.00310 0.01771 0.00000 0.02100 -0.00123 56 4YY 0.00310 0.01771 0.00000 -0.02100 -0.00123 57 4ZZ -0.01024 -0.03164 0.00000 0.00000 -0.00570 58 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00595 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00595 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10590 0.10590 0.18552 0.22071 0.22071 1 1 H 1S 0.00362 -0.00626 0.04536 -0.09017 -0.05206 2 2S -0.01389 0.02407 0.31356 -1.64183 -0.94791 3 3PX -0.00075 -0.00085 0.00337 0.00429 -0.00749 4 3PY 0.00172 0.00075 0.00195 -0.00749 0.01294 5 3PZ -0.00179 0.00310 0.01321 0.00014 0.00008 6 2 H 1S 0.00362 0.00626 0.04536 0.09017 -0.05206 7 2S -0.01389 -0.02407 0.31356 1.64183 -0.94791 8 3PX 0.00075 -0.00085 -0.00337 0.00429 0.00749 9 3PY 0.00172 -0.00075 0.00195 0.00749 0.01294 10 3PZ -0.00179 -0.00310 0.01321 -0.00014 0.00008 11 3 H 1S -0.00723 0.00000 0.04536 0.00000 0.10412 12 2S 0.02779 0.00000 0.31356 0.00000 1.89582 13 3PX 0.00000 -0.00215 0.00000 0.01726 0.00000 14 3PY 0.00041 0.00000 -0.00390 0.00000 -0.00003 15 3PZ 0.00358 0.00000 0.01321 0.00000 -0.00016 16 4 H 1S 0.13868 0.00000 -0.04229 0.00000 -0.05433 17 2S 1.57224 0.00000 -0.43327 0.00000 -0.10392 18 3PX 0.00000 0.00816 0.00000 -0.00143 0.00000 19 3PY 0.00462 0.00000 -0.00205 0.00000 -0.00099 20 3PZ 0.00571 0.00000 0.00400 0.00000 -0.01847 21 5 H 1S -0.06934 0.12010 -0.04229 0.04705 0.02716 22 2S -0.78612 1.36160 -0.43327 0.09000 0.05196 23 3PX 0.00553 -0.00142 0.00178 -0.00110 0.00019 24 3PY -0.00497 -0.00553 0.00103 0.00019 -0.00132 25 3PZ -0.00285 0.00494 0.00400 0.01600 0.00923 26 6 H 1S -0.06934 -0.12010 -0.04229 -0.04705 0.02716 27 2S -0.78612 -1.36160 -0.43327 -0.09000 0.05196 28 3PX -0.00553 -0.00142 -0.00178 -0.00110 -0.00019 29 3PY -0.00497 0.00553 0.00103 -0.00019 -0.00132 30 3PZ -0.00285 -0.00494 0.00400 -0.01600 0.00923 31 7 N 1S 0.00000 0.00000 0.02413 0.00000 0.00000 32 2S 0.00000 0.00000 -0.04948 0.00000 0.00000 33 2PX 0.00000 0.41467 0.00000 -0.00540 0.00000 34 2PY -0.41467 0.00000 0.00000 0.00000 -0.00540 35 2PZ 0.00000 0.00000 0.33390 0.00000 0.00000 36 3S 0.00000 0.00000 -0.17794 0.00000 0.00000 37 3PX 0.00000 0.99897 0.00000 -0.19329 0.00000 38 3PY -0.99897 0.00000 0.00000 0.00000 -0.19329 39 3PZ 0.00000 0.00000 0.80194 0.00000 0.00000 40 4XX -0.01254 0.00000 -0.00653 0.00000 0.00178 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-0.00001 41 4YY -0.00135 -0.00097 -0.00012 0.00000 -0.00002 42 4ZZ -0.00032 0.00036 -0.00004 -0.00001 0.00001 43 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 44 4XZ 0.00205 0.00027 0.00003 0.00006 -0.00002 45 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00023 -0.00184 0.00000 0.00000 0.00003 49 2PY -0.00008 -0.00061 0.00000 0.00000 0.00001 50 2PZ -0.00050 -0.00458 -0.00001 0.00000 0.00017 51 3S -0.00121 0.00179 -0.00003 -0.00001 -0.00003 52 3PX -0.00150 -0.00332 0.00000 0.00000 0.00003 53 3PY -0.00050 -0.00111 0.00000 -0.00001 0.00001 54 3PZ -0.00164 -0.00304 -0.00003 -0.00001 0.00010 55 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05992 32 2S -0.02647 0.39924 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60308 36 3S -0.03326 0.33387 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13180 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13180 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20265 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00616 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 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00049 0.00000 0.00000 0.00726 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 -0.00094 0.01632 0.00000 0.00000 0.04444 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00205 52 3PX 0.00000 0.00000 -0.00274 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00274 0.00000 54 3PZ -0.00015 0.00189 0.00000 0.00000 0.00658 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00359 0.00000 0.00000 0.00743 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00060 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 36 37 38 39 40 36 3S 0.48870 37 3PX 0.00000 0.12918 38 3PY 0.00000 0.00000 0.12918 39 3PZ 0.00000 0.00000 0.00000 0.25368 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00765 0.00000 0.00000 0.00000 0.00009 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 B 1S 0.00025 0.00000 0.00000 -0.00272 0.00000 47 2S -0.00445 0.00000 0.00000 0.01602 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04498 0.00000 0.00000 0.05583 -0.00009 51 3S -0.02820 0.00000 0.00000 0.00223 -0.00003 52 3PX 0.00000 -0.00345 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00345 0.00000 0.00000 54 3PZ 0.00982 0.00000 0.00000 0.00781 0.00006 55 4XX -0.00169 0.00000 0.00000 -0.00333 0.00001 56 4YY -0.00169 0.00000 0.00000 -0.00333 0.00000 57 4ZZ 0.00846 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00009 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00051 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00051 54 3PZ 0.00006 -0.00032 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 B 1S 2.04323 47 2S 0.00018 0.18011 48 2PX 0.00000 0.00000 0.28488 49 2PY 0.00000 0.00000 0.00000 0.28488 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12464 51 3S -0.02516 0.09820 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07329 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07329 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01534 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00395 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 0.08849 52 3PX 0.00000 0.04940 53 3PY 0.00000 0.00000 0.04940 54 3PZ 0.00000 0.00000 0.00000 0.00551 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00363 0.00000 0.00000 0.00000 -0.00037 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 0.00172 57 4ZZ -0.00037 0.00274 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.52257 2 2S 0.58875 3 3PX 0.00300 4 3PY 0.00172 5 3PZ 0.00090 6 2 H 1S 0.52257 7 2S 0.58875 8 3PX 0.00300 9 3PY 0.00172 10 3PZ 0.00090 11 3 H 1S 0.52257 12 2S 0.58875 13 3PX 0.00108 14 3PY 0.00364 15 3PZ 0.00090 16 4 H 1S 0.50810 17 2S 0.16571 18 3PX 0.00417 19 3PY 0.01324 20 3PZ 0.00657 21 5 H 1S 0.50810 22 2S 0.16571 23 3PX 0.01097 24 3PY 0.00643 25 3PZ 0.00657 26 6 H 1S 0.50810 27 2S 0.16571 28 3PX 0.01097 29 3PY 0.00643 30 3PZ 0.00657 31 7 N 1S 1.99170 32 2S 0.78803 33 2PX 0.80880 34 2PY 0.80880 35 2PZ 0.92303 36 3S 0.84755 37 3PX 0.43250 38 3PY 0.43250 39 3PZ 0.57306 40 4XX -0.01099 41 4YY -0.01099 42 4ZZ -0.01310 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51497 48 2PX 0.60255 49 2PY 0.60255 50 2PZ 0.31492 51 3S 0.33504 52 3PX 0.25513 53 3PY 0.25513 54 3PZ 0.04281 55 4XX 0.01263 56 4YY 0.01263 57 4ZZ 0.00899 58 4XY 0.00959 59 4XZ 0.00279 60 4YZ 0.00279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766671 -0.020045 -0.020045 -0.001436 0.003399 -0.001436 2 H -0.020045 0.766671 -0.020045 -0.001436 -0.001436 0.003399 3 H -0.020045 -0.020045 0.766671 0.003399 -0.001436 -0.001436 4 H -0.001436 -0.001436 0.003399 0.418995 -0.021364 -0.021364 5 H 0.003399 -0.001436 -0.001436 -0.021364 0.418995 -0.021364 6 H -0.001436 0.003399 -0.001436 -0.021364 -0.021364 0.418995 7 N -0.027558 -0.027558 -0.027558 0.338503 0.338503 0.338503 8 B 0.417388 0.417388 0.417388 -0.017509 -0.017509 -0.017509 7 8 1 H -0.027558 0.417388 2 H -0.027558 0.417388 3 H -0.027558 0.417388 4 H 0.338503 -0.017509 5 H 0.338503 -0.017509 6 H 0.338503 -0.017509 7 N 6.476227 0.182671 8 B 0.182671 3.581786 Mulliken charges: 1 1 H -0.116938 2 H -0.116938 3 H -0.116938 4 H 0.302213 5 H 0.302213 6 H 0.302213 7 N -0.591732 8 B 0.035906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314907 8 B -0.314907 APT charges: 1 1 H -0.235320 2 H -0.235320 3 H -0.235318 4 H 0.180548 5 H 0.180548 6 H 0.180548 7 N -0.363562 8 B 0.527875 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178082 8 B -0.178083 Electronic spatial extent (au): = 117.9528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5624 Tot= 5.5624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5737 YY= -15.5737 ZZ= -16.1043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1769 YY= 0.1769 ZZ= -0.3537 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5905 ZZZ= 18.3866 XYY= 0.0000 XXY= -1.5905 XXZ= 8.1055 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2841 YYYY= -34.2841 ZZZZ= -106.7185 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4280 XXZZ= -23.5219 YYZZ= -23.5219 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043520289464D+01 E-N=-2.729585594119D+02 KE= 8.236778755187D+01 Symmetry A' KE= 7.822499575872D+01 Symmetry A" KE= 4.142791793149D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413321 21.956803 2 (A1)--O -6.674597 10.799436 3 (A1)--O -0.947353 1.854122 4 (E)--O -0.547794 1.348015 5 (E)--O -0.547794 1.348015 6 (A1)--O -0.503732 1.215883 7 (A1)--O -0.346768 1.214858 8 (E)--O -0.267082 0.723381 9 (E)--O -0.267082 0.723381 10 (A1)--V 0.028176 1.063301 11 (E)--V 0.105895 1.055998 12 (E)--V 0.105895 1.055998 13 (A1)--V 0.185523 1.079198 14 (E)--V 0.220707 0.666311 15 (E)--V 0.220707 0.666311 16 (A1)--V 0.249611 1.207003 17 (E)--V 0.454908 1.389405 18 (E)--V 0.454908 1.389405 19 (A1)--V 0.478580 1.641324 20 (E)--V 0.652874 1.724096 21 (E)--V 0.652874 1.724096 22 (A1)--V 0.668716 2.060981 23 (A1)--V 0.788808 2.227372 24 (E)--V 0.801459 2.818097 25 (E)--V 0.801459 2.818097 26 (A1)--V 0.887414 2.303639 27 (E)--V 0.956737 2.076663 28 (E)--V 0.956737 2.076663 29 (A1)--V 0.999528 2.325218 30 (E)--V 1.185022 2.115892 31 (E)--V 1.185022 2.115892 32 (A1)--V 1.441497 2.589497 33 (E)--V 1.548957 2.505598 34 (E)--V 1.548957 2.505598 35 (A1)--V 1.660688 2.851467 36 (E)--V 1.760826 2.730265 37 (E)--V 1.760826 2.730265 38 (A2)--V 2.005332 2.906722 39 (A2)--V 2.086508 2.772351 40 (E)--V 2.181256 3.442300 41 (E)--V 2.181256 3.442300 42 (E)--V 2.270492 3.109859 43 (E)--V 2.270492 3.109859 44 (A1)--V 2.294312 3.614208 45 (E)--V 2.443378 3.301976 46 (E)--V 2.443378 3.301976 47 (A1)--V 2.447649 3.173979 48 (E)--V 2.691871 3.490307 49 (E)--V 2.691871 3.490307 50 (A1)--V 2.724888 3.722274 51 (E)--V 2.906741 3.974301 52 (E)--V 2.906741 3.974301 53 (A1)--V 3.040934 4.392894 54 (A1)--V 3.163781 5.630197 55 (E)--V 3.219276 4.594742 56 (E)--V 3.219276 4.594742 57 (E)--V 3.402072 5.213080 58 (E)--V 3.402072 5.213080 59 (A1)--V 3.636814 7.739109 60 (A1)--V 4.113429 9.217160 Total kinetic energy from orbitals= 8.236778755187D+01 Exact polarizability: 24.103 0.000 24.102 0.000 0.000 22.949 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.337 ******************************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 and MOs 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) 1.05830 0.04398 2 H 1 S Ryd( 2S) 0.00014 0.80205 3 H 1 px Ryd( 2p) 0.00022 2.76125 4 H 1 py Ryd( 2p) 0.00008 2.47495 5 H 1 pz Ryd( 2p) 0.00008 2.33613 6 H 2 S Val( 1S) 1.05830 0.04398 7 H 2 S Ryd( 2S) 0.00014 0.80205 8 H 2 px Ryd( 2p) 0.00022 2.76125 9 H 2 py Ryd( 2p) 0.00008 2.47495 10 H 2 pz Ryd( 2p) 0.00008 2.33613 11 H 3 S Val( 1S) 1.05830 0.04398 12 H 3 S Ryd( 2S) 0.00014 0.80205 13 H 3 px Ryd( 2p) 0.00001 2.33180 14 H 3 py Ryd( 2p) 0.00029 2.90440 15 H 3 pz Ryd( 2p) 0.00008 2.33613 16 H 4 S Val( 1S) 0.56158 0.09991 17 H 4 S Ryd( 2S) 0.00110 0.55193 18 H 4 px Ryd( 2p) 0.00022 2.29804 19 H 4 py Ryd( 2p) 0.00056 2.91492 20 H 4 pz Ryd( 2p) 0.00031 2.37517 21 H 5 S Val( 1S) 0.56158 0.09991 22 H 5 S Ryd( 2S) 0.00110 0.55193 23 H 5 px Ryd( 2p) 0.00048 2.76070 24 H 5 py Ryd( 2p) 0.00031 2.45226 25 H 5 pz Ryd( 2p) 0.00031 2.37517 26 H 6 S Val( 1S) 0.56158 0.09991 27 H 6 S Ryd( 2S) 0.00110 0.55193 28 H 6 px Ryd( 2p) 0.00048 2.76070 29 H 6 py Ryd( 2p) 0.00031 2.45226 30 H 6 pz Ryd( 2p) 0.00031 2.37517 31 N 7 S Cor( 1S) 1.99973 -14.26079 32 N 7 S Val( 2S) 1.43850 -0.67171 33 N 7 S Ryd( 3S) 0.00104 1.39029 34 N 7 S Ryd( 4S) 0.00000 3.83675 35 N 7 px Val( 2p) 1.44423 -0.27983 36 N 7 px Ryd( 3p) 0.00047 0.76242 37 N 7 py Val( 2p) 1.44423 -0.27983 38 N 7 py Ryd( 3p) 0.00047 0.76242 39 N 7 pz Val( 2p) 1.62712 -0.30105 40 N 7 pz Ryd( 3p) 0.00338 0.80007 41 N 7 dxy Ryd( 3d) 0.00029 2.38744 42 N 7 dxz Ryd( 3d) 0.00112 2.16276 43 N 7 dyz Ryd( 3d) 0.00112 2.16276 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38744 45 N 7 dz2 Ryd( 3d) 0.00004 2.30048 46 B 8 S Cor( 1S) 1.99948 -6.58893 47 B 8 S Val( 2S) 0.85103 0.04294 48 B 8 S Ryd( 3S) 0.00019 0.80542 49 B 8 S Ryd( 4S) 0.00001 3.57271 50 B 8 px Val( 2p) 0.95393 0.11570 51 B 8 px Ryd( 3p) 0.00097 0.44943 52 B 8 py Val( 2p) 0.95393 0.11570 53 B 8 py Ryd( 3p) 0.00097 0.44943 54 B 8 pz Val( 2p) 0.40496 0.09569 55 B 8 pz Ryd( 3p) 0.00132 0.48332 56 B 8 dxy Ryd( 3d) 0.00093 1.98527 57 B 8 dxz Ryd( 3d) 0.00008 1.70301 58 B 8 dyz Ryd( 3d) 0.00008 1.70301 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98527 60 B 8 dz2 Ryd( 3d) 0.00143 1.93904 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05882 0.00000 1.05830 0.00052 1.05882 H 2 -0.05882 0.00000 1.05830 0.00052 1.05882 H 3 -0.05882 0.00000 1.05830 0.00052 1.05882 H 4 0.43623 0.00000 0.56158 0.00219 0.56377 H 5 0.43623 0.00000 0.56158 0.00219 0.56377 H 6 0.43623 0.00000 0.56158 0.00219 0.56377 N 7 -0.96200 1.99973 5.95407 0.00820 7.96200 B 8 -0.17022 1.99948 3.16384 0.00690 5.17022 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97677 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% 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) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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 17.95505 0.04495 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95585 ( 99.685% of 14) ================== ============================ Total Lewis 17.95505 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03575 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04495 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99086) BD ( 1) H 1 - B 8 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2258 -0.0154 0.0219 -0.0034 -0.0020 0.0127 -0.0157 2. (1.99086) BD ( 1) H 2 - B 8 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2258 -0.0154 -0.0219 0.0034 -0.0020 0.0127 -0.0157 3. (1.99086) BD ( 1) H 3 - B 8 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.87%) 0.6846* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0069 -0.2258 -0.0154 0.0000 0.0000 0.0040 -0.0253 -0.0157 4. (1.99649) BD ( 1) H 4 - N 7 ( 27.86%) 0.5279* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 72.14%) 0.8493* N 7 s( 21.54%)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 0.3434 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0020 5. (1.99649) BD ( 1) H 5 - N 7 ( 27.86%) 0.5279* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 72.14%) 0.8493* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3434 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0020 6. (1.99649) BD ( 1) H 6 - N 7 ( 27.86%) 0.5279* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 72.14%) 0.8493* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3434 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0020 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9050* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5941 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.11%) 0.4255* B 8 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9177 -0.0259 0.0000 0.0000 0.0000 0.0000 -0.0506 8. (1.99973) CR ( 1) N 7 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 9. (1.99947) CR ( 1) B 8 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 10. (0.00014) RY*( 1) H 1 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0302 0.0174 0.1392 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( 1.95%)p50.35( 98.05%) 14. (0.00014) RY*( 1) H 2 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0302 0.0174 0.1392 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 17. (0.00001) RY*( 4) H 2 s( 1.95%)p50.35( 98.05%) 18. (0.00014) RY*( 1) H 3 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0000 -0.0349 0.1392 19. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 20. (0.00001) RY*( 3) H 3 s( 0.15%)p99.99( 99.85%) 21. (0.00001) RY*( 4) H 3 s( 1.95%)p50.35( 98.05%) 22. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0000 -0.0415 0.2943 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( 8.83%)p10.32( 91.17%) 0.0002 0.2972 0.0000 0.1385 -0.9447 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0359 0.0207 0.2943 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( 8.83%)p10.32( 91.17%) 0.0002 0.2972 -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( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0359 0.0207 0.2943 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( 8.83%)p10.32( 91.17%) 0.0002 0.2972 0.1200 -0.0693 -0.9447 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00048) RY*( 1) N 7 s( 59.81%)p 0.63( 37.82%)d 0.04( 2.36%) 0.0000 -0.0191 0.7725 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0350 0.6140 0.0000 0.0000 0.0000 0.0000 -0.1537 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0555 0.0000 0.0000 0.0000 0.0000 -0.2203 0.9735 0.0000 0.0000 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0555 0.0000 0.0000 0.0000 0.0000 0.9735 -0.2203 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.71%)p 1.58( 61.22%)d 0.00( 0.07%) 38. (0.00000) RY*( 5) N 7 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.86%)p 0.31( 0.57%)d52.57( 97.57%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 -0.1268 0.2435 0.0000 0.0000 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.2435 -0.1268 0.0000 46. (0.00066) RY*( 3) B 8 s( 1.83%)p51.11( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0554 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0468 0.9661 0.0000 0.0000 0.0000 0.0000 0.2149 47. (0.00002) RY*( 4) B 8 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.37( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.83%)d16.16( 94.17%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.03%)d15.59( 93.97%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d61.21( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.77( 5.07%)d99.99( 94.19%) 54. (0.00205) BD*( 1) H 1 - B 8 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.7067 0.0060 -0.4080 0.0035 0.2258 0.0154 -0.0219 0.0034 0.0020 -0.0127 0.0157 55. (0.00205) BD*( 1) H 2 - B 8 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.7067 -0.0060 -0.4080 0.0035 0.2258 0.0154 0.0219 -0.0034 0.0020 -0.0127 0.0157 56. (0.00205) BD*( 1) H 3 - B 8 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0069 0.2258 0.0154 0.0000 0.0000 -0.0040 0.0253 0.0157 57. (0.00811) BD*( 1) H 4 - N 7 ( 72.14%) 0.8493* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 27.86%) -0.5279* N 7 s( 21.54%)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 0.3434 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0020 58. (0.00811) BD*( 1) H 5 - N 7 ( 72.14%) 0.8493* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 27.86%) -0.5279* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3434 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0020 59. (0.00811) BD*( 1) H 6 - N 7 ( 72.14%) 0.8493* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 27.86%) -0.5279* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3434 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0020 60. (0.00525) BD*( 1) N 7 - B 8 ( 18.11%) 0.4255* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5941 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8030 0.0435 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.89%) -0.9050* B 8 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) 0.0001 0.3927 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9177 0.0259 0.0000 0.0000 0.0000 0.0000 0.0506 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 8 75.4 210.0 -- -- -- 106.6 30.0 2.0 2. BD ( 1) H 2 - B 8 75.4 330.0 -- -- -- 106.6 150.0 2.0 3. BD ( 1) H 3 - B 8 75.4 90.0 -- -- -- 106.6 270.0 2.0 4. BD ( 1) H 4 - N 7 111.0 270.0 -- -- -- 67.3 90.0 1.7 5. BD ( 1) H 5 - N 7 111.0 30.0 -- -- -- 67.3 210.0 1.7 6. BD ( 1) H 6 - N 7 111.0 150.0 -- -- -- 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 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.47 1.02 0.034 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.47 1.02 0.034 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - N 7 1.47 1.02 0.034 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.91 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 8 1.99086 -0.33992 58(v),60(g) 2. BD ( 1) H 2 - B 8 1.99086 -0.33992 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99086 -0.33992 57(v),60(g) 4. BD ( 1) H 4 - N 7 1.99649 -0.67479 60(g),45(v) 5. BD ( 1) H 5 - N 7 1.99649 -0.67479 60(g) 6. BD ( 1) H 6 - N 7 1.99649 -0.67479 60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59760 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) N 7 1.99973 -14.26066 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58899 60(g) 10. RY*( 1) H 1 0.00014 0.83264 11. RY*( 2) H 1 0.00001 2.76317 12. RY*( 3) H 1 0.00001 2.47545 13. RY*( 4) H 1 0.00001 2.30092 14. RY*( 1) H 2 0.00014 0.83264 15. RY*( 2) H 2 0.00001 2.76317 16. RY*( 3) H 2 0.00001 2.47545 17. RY*( 4) H 2 0.00001 2.30092 18. RY*( 1) H 3 0.00014 0.83264 19. RY*( 2) H 3 0.00001 2.33180 20. RY*( 3) H 3 0.00001 2.90682 21. RY*( 4) H 3 0.00001 2.30092 22. RY*( 1) H 4 0.00119 0.72017 23. RY*( 2) H 4 0.00022 2.29804 24. RY*( 3) H 4 0.00021 2.15131 25. RY*( 4) H 4 0.00001 2.96042 26. RY*( 1) H 5 0.00119 0.72017 27. RY*( 2) H 5 0.00022 2.29804 28. RY*( 3) H 5 0.00021 2.15131 29. RY*( 4) H 5 0.00001 2.96042 30. RY*( 1) H 6 0.00119 0.72017 31. RY*( 2) H 6 0.00022 2.29804 32. RY*( 3) H 6 0.00021 2.15131 33. RY*( 4) H 6 0.00001 2.96042 34. RY*( 1) N 7 0.00048 1.25743 35. RY*( 2) N 7 0.00032 2.28913 36. RY*( 3) N 7 0.00032 2.28913 37. RY*( 4) N 7 0.00003 0.95554 38. RY*( 5) N 7 0.00000 3.82303 39. RY*( 6) N 7 0.00000 2.25307 40. RY*( 7) N 7 0.00000 0.76425 41. RY*( 8) N 7 0.00000 0.76584 42. RY*( 9) N 7 0.00000 2.25149 43. RY*( 10) N 7 0.00000 2.29862 44. RY*( 1) B 8 0.00100 0.54794 45. RY*( 2) B 8 0.00100 0.54794 46. RY*( 3) B 8 0.00066 0.60751 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51432 49. RY*( 6) B 8 0.00000 1.95295 50. RY*( 7) B 8 0.00000 1.63056 51. RY*( 8) B 8 0.00000 1.63785 52. RY*( 9) B 8 0.00000 1.94566 53. RY*( 10) B 8 0.00000 1.83606 54. BD*( 1) H 1 - B 8 0.00205 0.48727 55. BD*( 1) H 2 - B 8 0.00205 0.48727 56. BD*( 1) H 3 - B 8 0.00205 0.48727 57. BD*( 1) H 4 - N 7 0.00811 0.41829 58. BD*( 1) H 5 - N 7 0.00811 0.41829 59. BD*( 1) H 6 - N 7 0.00811 0.41829 60. BD*( 1) N 7 - B 8 0.00525 0.26730 ------------------------------- Total Lewis 17.95505 ( 99.7503%) Valence non-Lewis 0.03575 ( 0.1986%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- 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 --- -12.2521 -0.0251 -0.0056 0.0213 9.9744 10.0237 Low frequencies --- 262.7785 631.1507 638.0575 Diagonal vibrational polarizability: 2.5471452 2.5471356 5.0418871 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 -- 262.7785 631.1507 638.0575 Red. masses -- 1.0078 5.0090 1.0452 Frc consts -- 0.0410 1.1756 0.2507 IR Inten -- 0.0000 14.1608 3.5702 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 -0.18 -0.32 0.00 -0.03 0.02 -0.29 0.12 0.05 -0.34 3 1 0.36 0.00 0.00 0.00 -0.03 -0.29 0.15 0.02 -0.10 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 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.05 -0.01 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.03 -0.01 0.00 4 5 6 E E E Frequencies -- 638.0591 1068.7714 1068.7727 Red. masses -- 1.0452 1.3341 1.3341 Frc consts -- 0.2507 0.8979 0.8979 IR Inten -- 3.5711 40.5019 40.5004 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 0.01 -0.13 -0.31 0.08 0.09 -0.46 -0.04 -0.12 -0.43 3 1 0.03 -0.10 0.45 0.16 0.01 -0.15 0.04 -0.04 0.61 4 1 0.05 -0.17 0.57 -0.12 -0.02 0.11 -0.03 0.07 -0.43 5 1 0.06 -0.20 -0.17 -0.08 0.00 -0.43 -0.04 0.12 0.13 6 1 0.03 -0.19 -0.40 -0.09 -0.05 0.32 0.01 0.10 0.31 7 7 -0.01 0.05 0.00 0.10 0.02 0.00 0.02 -0.10 0.00 8 5 -0.01 0.03 0.00 -0.13 -0.03 0.00 -0.03 0.13 0.00 7 8 9 A1 E E Frequencies -- 1195.9121 1203.4569 1203.4577 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9647 0.9052 0.9053 IR Inten -- 109.1740 3.4926 3.4929 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 0.61 -0.08 2 1 -0.15 0.09 0.55 0.17 0.50 0.20 0.35 0.43 -0.19 3 1 0.00 -0.17 0.55 0.73 -0.03 0.07 -0.17 -0.13 0.27 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 -0.02 -0.01 -0.01 0.01 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 -0.02 0.00 0.02 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1328.8394 1676.0967 1676.0967 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2267 1.7471 1.7471 IR Inten -- 113.5284 27.5465 27.5461 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 0.00 0.01 -0.01 0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 -0.21 0.53 0.74 -0.02 0.04 -0.09 -0.15 0.28 5 1 0.18 0.11 0.53 0.03 -0.32 -0.26 -0.39 0.57 -0.11 6 1 -0.18 0.11 0.53 0.12 0.45 0.23 0.38 0.47 -0.17 7 7 0.00 0.00 -0.11 -0.06 -0.01 0.00 0.01 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2472.4414 2532.7796 2532.7816 Red. masses -- 1.0218 1.1177 1.1177 Frc consts -- 3.6800 4.2243 4.2243 IR Inten -- 67.0442 231.1421 231.1339 Atom AN X Y Z X Y Z X Y Z 1 1 -0.48 -0.28 0.15 0.64 0.38 -0.20 0.21 0.11 -0.06 2 1 0.48 -0.28 0.15 0.50 -0.30 0.16 -0.46 0.25 -0.14 3 1 0.00 0.56 0.15 -0.01 0.17 0.05 0.00 0.76 0.21 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 -0.02 0.00 0.02 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3464.1401 3581.1184 3581.1184 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2614 8.2517 8.2517 IR Inten -- 2.5161 27.8893 27.8898 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 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 -0.01 0.00 5 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.56 0.34 -0.24 6 1 0.47 -0.27 0.18 -0.33 0.17 -0.14 0.57 -0.34 0.25 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55741 103.16079 103.16079 X 0.00000 0.94781 -0.31885 Y 0.00000 0.31885 0.94781 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52699 0.83960 0.83960 Rotational constants (GHZ): 73.49069 17.49445 17.49445 Zero-point vibrational energy 183960.7 (Joules/Mol) 43.96766 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.08 908.08 918.02 918.02 1537.72 (Kelvin) 1537.72 1720.65 1731.50 1731.51 1911.90 2411.53 2411.53 3557.29 3644.10 3644.10 4984.12 5152.42 5152.42 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073914 Thermal correction to Enthalpy= 0.074858 Thermal correction to Gibbs Free Energy= 0.047601 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150775 Sum of electronic and thermal Enthalpies= -83.149831 Sum of electronic and thermal Free Energies= -83.177088 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.381 12.021 57.367 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.014 Vibrational 44.604 6.060 3.121 Vibration 1 0.670 1.741 1.643 Q Log10(Q) Ln(Q) Total Bot 0.127387D-21 -21.894875 -50.414813 Total V=0 0.215580D+11 10.333608 23.794013 Vib (Bot) 0.970623D-32 -32.012950 -73.712541 Vib (Bot) 1 0.738132D+00 -0.131866 -0.303633 Vib (V=0) 0.164261D+01 0.215534 0.496285 Vib (V=0) 1 0.139154D+01 0.143495 0.330409 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192900D+04 3.285331 7.564754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000012780 0.000007378 -0.000042750 2 1 -0.000012780 0.000007378 -0.000042750 3 1 0.000000000 -0.000014757 -0.000042750 4 1 0.000000000 0.000009350 -0.000030098 5 1 -0.000008097 -0.000004675 -0.000030098 6 1 0.000008097 -0.000004675 -0.000030098 7 7 0.000000000 0.000000000 -0.000053190 8 5 0.000000000 0.000000000 0.000271735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271735 RMS 0.000059786 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 --- 0.00263 0.01753 0.01753 0.04242 0.05831 Eigenvalues --- 0.05831 0.08903 0.08903 0.12348 0.14021 Eigenvalues --- 0.14021 0.19791 0.30410 0.50896 0.50896 Eigenvalues --- 0.61206 0.94775 0.94775 Angle between quadratic step and forces= 36.71 degrees. ClnCor: largest displacement from symmetrization is 9.28D-09 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. TrRot= 0.000000 0.000000 0.000143 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.91610 0.00001 0.00000 -0.00016 -0.00016 1.91594 Y1 1.10626 0.00001 0.00000 -0.00009 -0.00009 1.10617 Z1 -2.34590 -0.00004 0.00000 -0.00002 0.00013 -2.34578 X2 -1.91610 -0.00001 0.00000 0.00016 0.00016 -1.91594 Y2 1.10626 0.00001 0.00000 -0.00009 -0.00009 1.10617 Z2 -2.34590 -0.00004 0.00000 -0.00002 0.00013 -2.34578 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.21253 -0.00001 0.00000 0.00019 0.00019 -2.21234 Z3 -2.34590 -0.00004 0.00000 -0.00002 0.00013 -2.34578 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.79638 0.00001 0.00000 0.00014 0.00014 1.79652 Z4 2.07291 -0.00003 0.00000 -0.00071 -0.00057 2.07234 X5 -1.55571 -0.00001 0.00000 -0.00012 -0.00012 -1.55583 Y5 -0.89819 0.00000 0.00000 -0.00007 -0.00007 -0.89826 Z5 2.07291 -0.00003 0.00000 -0.00071 -0.00057 2.07234 X6 1.55571 0.00001 0.00000 0.00012 0.00012 1.55583 Y6 -0.89819 0.00000 0.00000 -0.00007 -0.00007 -0.89826 Z6 2.07291 -0.00003 0.00000 -0.00071 -0.00057 2.07234 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 1.38207 -0.00005 0.00000 -0.00032 -0.00018 1.38190 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 -1.77110 0.00027 0.00000 0.00135 0.00150 -1.76961 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001497 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-2.233897D-07 Optimization completed. -- Stationary point found. 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I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 16:39:23 2018.