Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7544. 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 04-May-2018 ****************************************** %chk=H:\Year 2\Laboratory\Inorganic Computational\NH3BH3\yq_nh3bh3_631g_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ nh3bh3 frequencies ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09687 -0.43918 0.84321 H -1.09677 0.94989 -0.04133 H -1.09676 -0.51069 -0.80198 H 1.24186 0.54114 -1.03844 H 1.24174 0.62878 0.98788 H 1.24175 -1.16992 0.05061 N -0.73127 0.00001 0. B 0.93678 -0.00001 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096868 -0.439184 0.843211 2 1 0 -1.096772 0.949887 -0.041327 3 1 0 -1.096759 -0.510692 -0.801981 4 1 0 1.241864 0.541136 -1.038440 5 1 0 1.241742 0.628784 0.987880 6 1 0 1.241752 -1.169923 0.050610 7 7 0 -0.731268 0.000006 0.000000 8 5 0 0.936783 -0.000010 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646745 1.646780 0.000000 4 H 3.157737 2.574982 2.575153 0.000000 5 H 2.574992 2.575077 3.157625 2.028215 0.000000 6 H 2.575139 3.157648 2.574904 2.028239 2.028256 7 N 1.018605 1.018614 1.018612 2.294434 2.294349 8 B 2.244905 2.244852 2.244834 1.210079 1.210070 6 7 8 6 H 0.000000 7 N 2.294363 0.000000 8 B 1.210067 1.668051 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096868 0.436420 -0.844644 2 1 0 -1.096772 -0.949746 0.044438 3 1 0 -1.096759 0.513316 0.800305 4 1 0 1.241864 -0.537733 1.040207 5 1 0 1.241742 -0.632016 -0.985816 6 1 0 1.241752 1.169751 -0.054441 7 7 0 -0.731268 -0.000006 0.000000 8 5 0 0.936783 0.000010 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667766 17.4992921 17.4991826 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4347232363 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246900360 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 canonical form, NReq=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.68D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.42D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.29D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95652 0.95654 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44146 1.54899 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76069 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27028 2.29434 Alpha virt. eigenvalues -- 2.44305 2.44309 2.44800 2.69147 2.69149 Alpha virt. eigenvalues -- 2.72445 2.90638 2.90641 3.04012 3.16336 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 0.19336 -0.19418 2 2S -0.00040 0.00134 0.01201 0.10908 -0.10954 3 3PX -0.00003 0.00023 0.00528 0.00462 -0.00464 4 3PY 0.00004 -0.00006 -0.00847 0.00463 0.01067 5 3PZ -0.00007 0.00012 0.01640 0.00982 -0.00195 6 2 H 1S 0.00022 0.00012 0.13830 -0.26483 -0.07037 7 2S -0.00040 0.00134 0.01201 -0.14940 -0.03970 8 3PX -0.00003 0.00023 0.00528 -0.00632 -0.00168 9 3PY -0.00008 0.00013 0.01844 -0.00918 -0.00185 10 3PZ 0.00000 -0.00001 -0.00086 -0.00270 0.01186 11 3 H 1S 0.00022 0.00012 0.13830 0.07149 0.26453 12 2S -0.00040 0.00134 0.01201 0.04033 0.14923 13 3PX -0.00003 0.00023 0.00528 0.00170 0.00632 14 3PY 0.00004 -0.00007 -0.00997 0.00857 -0.00755 15 3PZ 0.00007 -0.00011 -0.01554 -0.00840 -0.00589 16 4 H 1S 0.00004 -0.00063 0.00783 -0.01425 0.01430 17 2S 0.00008 0.00506 0.00792 -0.01366 0.01371 18 3PX 0.00002 -0.00009 -0.00083 0.00042 -0.00042 19 3PY 0.00001 0.00014 0.00062 0.00043 0.00072 20 3PZ -0.00001 -0.00026 -0.00119 0.00058 0.00001 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00527 -0.01948 22 2S 0.00008 0.00507 0.00792 -0.00505 -0.01867 23 3PX 0.00002 -0.00009 -0.00083 0.00015 0.00057 24 3PY 0.00001 0.00016 0.00072 0.00068 -0.00043 25 3PZ 0.00001 0.00025 0.00113 -0.00057 -0.00023 26 6 H 1S 0.00004 -0.00063 0.00783 0.01950 0.00519 27 2S 0.00008 0.00506 0.00792 0.01869 0.00498 28 3PX 0.00002 -0.00009 -0.00083 -0.00057 -0.00015 29 3PY -0.00001 -0.00030 -0.00134 -0.00044 -0.00007 30 3PZ 0.00000 0.00001 0.00006 -0.00021 0.00088 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42802 -0.00001 0.00000 33 2PX -0.00085 -0.00036 -0.06394 -0.00005 0.00005 34 2PY 0.00000 0.00000 0.00000 0.47178 0.14925 35 2PZ 0.00000 0.00000 0.00001 -0.14926 0.47179 36 3S 0.00450 0.00152 0.43481 -0.00001 0.00000 37 3PX 0.00033 0.00170 -0.02085 -0.00003 0.00003 38 3PY 0.00000 0.00000 0.00000 0.24132 0.07634 39 3PZ 0.00000 0.00000 0.00000 -0.07634 0.24132 40 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 41 4YY -0.00828 -0.00020 -0.00880 -0.01226 -0.00206 42 4ZZ -0.00828 -0.00020 -0.00880 0.01225 0.00206 43 4XY 0.00000 0.00000 0.00000 -0.01855 -0.00587 44 4XZ 0.00000 0.00000 0.00000 0.00587 -0.01855 45 4YZ 0.00000 0.00000 0.00000 -0.00237 0.01415 46 8 B 1S -0.00001 0.99298 -0.02704 0.00001 -0.00001 47 2S -0.00017 0.05630 0.03784 -0.00002 0.00002 48 2PX -0.00021 -0.00146 -0.04152 0.00001 -0.00001 49 2PY 0.00000 0.00000 0.00000 0.04521 0.01430 50 2PZ 0.00000 0.00000 0.00000 -0.01430 0.04521 51 3S -0.00073 -0.02600 -0.01980 -0.00001 0.00001 52 3PX 0.00024 0.00134 0.00934 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00173 -0.00054 54 3PZ 0.00000 0.00000 0.00000 0.00055 -0.00172 55 4XX 0.00046 -0.00924 0.01344 0.00000 0.00000 56 4YY 0.00000 -0.00921 -0.00343 0.00077 0.00013 57 4ZZ 0.00000 -0.00921 -0.00343 -0.00077 -0.00013 58 4XY 0.00000 0.00000 0.00000 -0.00696 -0.00220 59 4XZ 0.00000 0.00000 0.00000 0.00220 -0.00696 60 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00089 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 0.02811 1 1 H 1S -0.06598 -0.04112 -0.01983 0.06321 -0.06483 2 2S -0.03294 -0.06123 -0.02087 0.06652 -0.84307 3 3PX 0.00819 0.00995 0.00068 -0.00215 0.00242 4 3PY 0.00281 0.00135 -0.00131 -0.00094 -0.00547 5 3PZ -0.00544 -0.00261 -0.00105 0.00069 0.01058 6 2 H 1S -0.06603 -0.04111 0.06466 -0.01443 -0.06483 7 2S -0.03297 -0.06123 0.06805 -0.01519 -0.84306 8 3PX 0.00819 0.00995 -0.00221 0.00049 0.00242 9 3PY -0.00612 -0.00293 0.00105 -0.00032 0.01189 10 3PZ 0.00028 0.00014 -0.00042 -0.00167 -0.00056 11 3 H 1S -0.06602 -0.04111 -0.04483 -0.04878 -0.06482 12 2S -0.03297 -0.06123 -0.04717 -0.05135 -0.84304 13 3PX 0.00819 0.00995 0.00153 0.00166 0.00242 14 3PY 0.00331 0.00158 -0.00067 0.00142 -0.00643 15 3PZ 0.00515 0.00247 0.00131 0.00005 -0.01002 16 4 H 1S 0.10018 -0.13727 -0.08143 0.25937 0.01760 17 2S 0.07594 -0.14670 -0.09528 0.30350 -0.10494 18 3PX -0.00295 -0.00065 0.00148 -0.00472 0.00460 19 3PY 0.00336 -0.00275 0.00383 0.00389 0.00077 20 3PZ -0.00650 0.00532 0.00386 -0.00399 -0.00148 21 5 H 1S 0.10019 -0.13724 -0.18391 -0.20022 0.01760 22 2S 0.07595 -0.14667 -0.21519 -0.23429 -0.10497 23 3PX -0.00295 -0.00065 0.00335 0.00365 0.00459 24 3PY 0.00395 -0.00323 0.00132 -0.00531 0.00090 25 3PZ 0.00616 -0.00504 -0.00534 -0.00148 0.00140 26 6 H 1S 0.10019 -0.13724 0.26535 -0.05918 0.01760 27 2S 0.07595 -0.14668 0.31049 -0.06925 -0.10496 28 3PX -0.00295 -0.00065 -0.00483 0.00108 0.00460 29 3PY -0.00731 0.00598 -0.00539 0.00146 -0.00167 30 3PZ 0.00034 -0.00028 0.00143 0.00523 0.00008 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12066 0.00000 0.00001 0.19938 33 2PX 0.39116 0.38004 -0.00001 0.00003 -0.16052 34 2PY 0.00004 0.00001 -0.07081 0.01236 -0.00001 35 2PZ -0.00007 -0.00002 -0.01237 -0.07081 0.00001 36 3S 0.05279 0.22894 0.00000 0.00002 1.77327 37 3PX 0.24652 0.25602 0.00000 0.00003 -0.30133 38 3PY 0.00002 0.00001 -0.02297 0.00401 0.00000 39 3PZ -0.00004 -0.00001 -0.00402 -0.02297 0.00002 40 4XX 0.00291 -0.01054 0.00000 0.00000 -0.02853 41 4YY -0.00144 0.00033 0.00527 -0.00170 -0.04114 42 4ZZ -0.00144 0.00033 -0.00527 0.00170 -0.04114 43 4XY 0.00000 0.00000 0.01563 -0.00273 0.00000 44 4XZ 0.00000 0.00000 0.00273 0.01563 0.00000 45 4YZ 0.00000 0.00000 -0.00197 -0.00609 0.00000 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24180 -0.16417 0.00001 -0.00001 0.01916 48 2PX -0.07408 -0.23494 0.00000 -0.00001 0.11811 49 2PY 0.00000 0.00001 0.36877 -0.06440 0.00001 50 2PZ -0.00001 -0.00002 0.06440 0.36876 -0.00001 51 3S 0.15365 -0.13998 -0.00001 0.00000 0.21153 52 3PX -0.01272 -0.04996 0.00000 0.00000 0.22367 53 3PY 0.00000 0.00000 0.15494 -0.02705 0.00000 54 3PZ 0.00000 -0.00001 0.02706 0.15494 -0.00002 55 4XX 0.01028 0.03163 0.00000 0.00000 -0.00569 56 4YY -0.00312 -0.01772 0.01997 -0.00645 -0.00123 57 4ZZ -0.00312 -0.01772 -0.01998 0.00645 -0.00123 58 4XY 0.00000 0.00000 0.00587 -0.00103 0.00000 59 4XZ 0.00000 0.00000 0.00103 0.00588 0.00000 60 4YZ 0.00000 0.00000 -0.00745 -0.02307 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22062 0.22063 1 1 H 1S -0.08960 -0.10596 0.04230 -0.05291 -0.01275 2 2S -1.01492 -1.20024 0.43321 -0.10033 -0.02434 3 3PX 0.00369 0.00437 0.00399 0.01796 0.00433 4 3PY -0.00691 0.00306 0.00094 -0.00014 -0.00134 5 3PZ -0.00021 0.00556 -0.00182 0.00101 -0.00043 6 2 H 1S -0.04697 0.13058 0.04233 0.01541 0.05218 7 2S -0.53194 1.47906 0.43319 0.02895 0.09910 8 3PX 0.00194 -0.00538 0.00399 -0.00523 -0.01772 9 3PY 0.00121 -0.00448 -0.00205 -0.00021 -0.00097 10 3PZ -0.00775 -0.00256 0.00010 0.00138 -0.00036 11 3 H 1S 0.13657 -0.02461 0.04233 0.03748 -0.03943 12 2S 1.54689 -0.27884 0.43321 0.07123 -0.07477 13 3PX -0.00563 0.00101 0.00399 -0.01273 0.01339 14 3PY 0.00368 0.00632 0.00111 -0.00050 -0.00122 15 3PZ 0.00305 -0.00503 0.00173 0.00113 -0.00007 16 4 H 1S 0.00471 0.00558 -0.04525 0.10130 0.02441 17 2S -0.01765 -0.02063 -0.31417 1.84173 0.44390 18 3PX 0.00231 0.00273 0.01322 0.00017 0.00004 19 3PY 0.00134 -0.00138 0.00179 -0.00361 0.01489 20 3PZ 0.00099 -0.00036 -0.00347 -0.00182 0.00771 21 5 H 1S -0.00718 0.00128 -0.04529 -0.07178 0.07551 22 2S 0.02679 -0.00497 -0.31465 -1.30494 1.37299 23 3PX -0.00352 0.00064 0.01322 -0.00012 0.00012 24 3PY -0.00010 -0.00182 0.00211 0.01054 0.00999 25 3PZ 0.00055 0.00108 0.00329 -0.00672 -0.00644 26 6 H 1S 0.00247 -0.00687 -0.04528 -0.02949 -0.09992 27 2S -0.00908 0.02566 -0.31454 -0.53617 -1.81682 28 3PX 0.00121 -0.00337 0.01322 -0.00005 -0.00017 29 3PY 0.00023 -0.00035 -0.00390 -0.00078 0.00019 30 3PZ 0.00202 0.00074 0.00018 -0.01652 0.00488 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00001 0.00000 0.04945 0.00000 0.00000 33 2PX -0.00001 -0.00001 0.33384 -0.00004 0.00000 34 2PY -0.15842 0.38325 0.00000 -0.00143 -0.00549 35 2PZ -0.38325 -0.15842 -0.00001 0.00550 -0.00140 36 3S 0.00000 0.00005 0.17948 -0.00006 0.00000 37 3PX -0.00004 -0.00003 0.80213 -0.00010 -0.00001 38 3PY -0.38151 0.92303 -0.00001 -0.04629 -0.18818 39 3PZ -0.92301 -0.38151 0.00001 0.18819 -0.04625 40 4XX 0.00000 0.00000 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0.00003 0.00000 54 3PZ 0.00008 0.00013 0.00000 0.00000 0.00027 55 4XX -0.00074 -0.00269 -0.00001 -0.00002 0.00000 56 4YY 0.00684 0.00826 0.00003 0.00014 0.00000 57 4ZZ -0.00067 -0.00303 -0.00001 -0.00001 0.00000 58 4XY 0.00046 0.00018 -0.00001 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00003 0.00001 0.00000 0.00000 -0.00007 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.60306 34 2PY 0.00000 0.00000 0.00000 0.50004 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.50005 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.20259 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13182 40 4XX -0.00064 -0.00615 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00065 -0.00515 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 -0.00022 0.00000 0.00000 47 2S -0.00005 0.00050 0.00729 0.00000 0.00000 48 2PX -0.00094 0.01636 0.04451 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00032 51 3S 0.00059 -0.00895 0.00207 0.00000 0.00000 52 3PX -0.00015 0.00188 0.00656 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00275 55 4XX -0.00014 0.00360 0.00744 0.00000 0.00000 56 4YY 0.00000 -0.00015 -0.00049 0.00000 0.00000 57 4ZZ 0.00000 -0.00015 -0.00049 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00061 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.48856 37 3PX 0.00000 0.25351 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.12921 40 4XX -0.00764 0.00000 0.00000 0.00000 0.00051 41 4YY -0.00518 0.00000 0.00000 0.00000 0.00009 42 4ZZ -0.00518 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 -0.00273 0.00000 0.00000 -0.00005 47 2S -0.00443 0.01608 0.00000 0.00000 0.00089 48 2PX 0.04502 0.05583 0.00000 0.00000 -0.00162 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00134 0.00000 51 3S -0.02821 0.00226 0.00000 0.00000 0.00108 52 3PX 0.00978 0.00778 0.00000 0.00000 -0.00032 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00346 0.00000 55 4XX 0.00847 0.00915 0.00000 0.00000 -0.00032 56 4YY -0.00170 -0.00334 0.00000 0.00000 0.00003 57 4ZZ -0.00170 -0.00334 0.00000 0.00000 0.00003 58 4XY 0.00000 0.00000 0.00077 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00077 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ -0.00002 0.00067 43 4XY 0.00000 0.00000 0.00126 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00010 -0.00010 0.00000 0.00000 0.00000 48 2PX -0.00010 -0.00010 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00100 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00100 0.00000 51 3S -0.00003 -0.00003 0.00000 0.00000 0.00000 52 3PX 0.00006 0.00006 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00052 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00052 0.00000 55 4XX -0.00003 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 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 0.00001 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.12482 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.28476 51 3S -0.02516 0.09821 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.01533 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07333 55 4XX -0.00149 -0.00393 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00187 0.00218 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 0.08854 52 3PX 0.00000 0.00549 53 3PY 0.00000 0.00000 0.04948 54 3PZ 0.00000 0.00000 0.00000 0.04948 55 4XX -0.00362 0.00000 0.00000 0.00000 0.00275 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00037 57 4ZZ 0.00291 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 -0.00001 0.00172 58 4XY 0.00000 0.00000 0.00018 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.00657 4 3PY 0.00608 5 3PZ 0.01133 6 2 H 1S 0.50802 7 2S 0.16573 8 3PX 0.00657 9 3PY 0.01322 10 3PZ 0.00418 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.00657 14 3PY 0.00681 15 3PZ 0.01059 16 4 H 1S 0.52245 17 2S 0.58890 18 3PX 0.00090 19 3PY 0.00161 20 3PZ 0.00309 21 5 H 1S 0.52245 22 2S 0.58890 23 3PX 0.00090 24 3PY 0.00182 25 3PZ 0.00289 26 6 H 1S 0.52246 27 2S 0.58891 28 3PX 0.00090 29 3PY 0.00363 30 3PZ 0.00108 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.92303 34 2PY 0.80877 35 2PZ 0.80878 36 3S 0.84750 37 3PX 0.57287 38 3PY 0.43257 39 3PZ 0.43257 40 4XX -0.01309 41 4YY -0.01099 42 4ZZ -0.01099 43 4XY 0.00812 44 4XZ 0.00812 45 4YZ 0.00459 46 8 B 1S 1.99158 47 2S 0.51484 48 2PX 0.31531 49 2PY 0.60231 50 2PZ 0.60230 51 3S 0.33514 52 3PX 0.04272 53 3PY 0.25533 54 3PZ 0.25534 55 4XX 0.00904 56 4YY 0.01262 57 4ZZ 0.01262 58 4XY 0.00281 59 4XZ 0.00281 60 4YZ 0.00958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418967 -0.021356 -0.021359 0.003399 -0.001440 -0.001438 2 H -0.021356 0.418964 -0.021355 -0.001440 -0.001438 0.003400 3 H -0.021359 -0.021355 0.418973 -0.001438 0.003400 -0.001440 4 H 0.003399 -0.001440 -0.001438 0.766720 -0.020041 -0.020040 5 H -0.001440 -0.001438 0.003400 -0.020041 0.766723 -0.020033 6 H -0.001438 0.003400 -0.001440 -0.020040 -0.020033 0.766732 7 N 0.338485 0.338483 0.338480 -0.027538 -0.027547 -0.027546 8 B -0.017533 -0.017536 -0.017538 0.417338 0.417339 0.417334 7 8 1 H 0.338485 -0.017533 2 H 0.338483 -0.017536 3 H 0.338480 -0.017538 4 H -0.027538 0.417338 5 H -0.027547 0.417339 6 H -0.027546 0.417334 7 N 6.475920 0.182855 8 B 0.182855 3.582086 Mulliken charges: 1 1 H 0.302276 2 H 0.302279 3 H 0.302277 4 H -0.116960 5 H -0.116964 6 H -0.116971 7 N -0.591592 8 B 0.035654 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315240 8 B -0.315240 APT charges: 1 1 H 0.180590 2 H 0.180590 3 H 0.180587 4 H -0.235408 5 H -0.235400 6 H -0.235405 7 N -0.363322 8 B 0.527768 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178445 8 B -0.178445 Electronic spatial extent (au): = 117.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5653 Y= 0.0000 Z= 0.0002 Tot= 5.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1085 YY= -15.5751 ZZ= -15.5753 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1776 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3945 YYY= -1.5766 ZZZ= -0.2216 XYY= -8.1091 XXY= 0.0001 XXZ= -0.0002 XZZ= -8.1090 YZZ= 1.5763 YYZ= 0.2222 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7251 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= -0.0002 XXXZ= 0.0004 YYYX= 0.7765 YYYZ= -0.0001 ZZZX= 0.1099 ZZZY= 0.0000 XXYY= -23.5239 XXZZ= -23.5238 YYZZ= -11.4324 XXYZ= -0.0003 YYXZ= -0.1098 ZZXY= -0.7766 N-N= 4.043472323634D+01 E-N=-2.729558891776D+02 KE= 8.236626772344D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413438 21.956809 2 O -6.674661 10.799456 3 O -0.947392 1.854138 4 O -0.547846 1.347933 5 O -0.547838 1.347939 6 O -0.503767 1.216573 7 O -0.346822 1.213911 8 O -0.266987 0.723191 9 O -0.266980 0.723184 10 V 0.028112 1.063514 11 V 0.105797 1.056173 12 V 0.105798 1.056165 13 V 0.185684 1.078846 14 V 0.220625 0.666574 15 V 0.220630 0.666568 16 V 0.249549 1.207415 17 V 0.455010 1.389726 18 V 0.455011 1.389729 19 V 0.478553 1.641496 20 V 0.652932 1.724204 21 V 0.652952 1.724208 22 V 0.668616 2.060982 23 V 0.788711 2.228246 24 V 0.801325 2.817993 25 V 0.801325 2.818010 26 V 0.887372 2.302734 27 V 0.956523 2.076280 28 V 0.956538 2.076303 29 V 0.999404 2.325106 30 V 1.184966 2.115812 31 V 1.184990 2.115838 32 V 1.441464 2.589145 33 V 1.548987 2.505665 34 V 1.549020 2.505698 35 V 1.660667 2.851477 36 V 1.760676 2.729922 37 V 1.760691 2.729938 38 V 2.005144 2.906537 39 V 2.086581 2.772307 40 V 2.180897 3.441993 41 V 2.180914 3.442031 42 V 2.270254 3.109317 43 V 2.270278 3.109373 44 V 2.294344 3.614722 45 V 2.443047 3.301624 46 V 2.443090 3.301702 47 V 2.448004 3.174366 48 V 2.691469 3.489996 49 V 2.691491 3.490027 50 V 2.724451 3.721877 51 V 2.906380 3.974018 52 V 2.906412 3.974059 53 V 3.040125 4.391499 54 V 3.163360 5.630230 55 V 3.218721 4.592627 56 V 3.218730 4.592600 57 V 3.401630 5.212739 58 V 3.401650 5.212732 59 V 3.637091 7.738807 60 V 4.113336 9.217336 Total kinetic energy from orbitals= 8.236626772344D+01 Exact polarizability: 22.954 0.000 24.111 0.001 0.000 24.111 Approx polarizability: 26.343 -0.001 31.245 0.001 0.000 31.244 ******************************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 frequencies 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) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55197 3 H 1 px Ryd( 2p) 0.00031 2.37501 4 H 1 py Ryd( 2p) 0.00029 2.42786 5 H 1 pz Ryd( 2p) 0.00049 2.78466 6 H 2 S Val( 1S) 0.56149 0.09975 7 H 2 S Ryd( 2S) 0.00110 0.55199 8 H 2 px Ryd( 2p) 0.00031 2.37497 9 H 2 py Ryd( 2p) 0.00056 2.91328 10 H 2 pz Ryd( 2p) 0.00022 2.29926 11 H 3 S Val( 1S) 0.56150 0.09975 12 H 3 S Ryd( 2S) 0.00110 0.55199 13 H 3 px Ryd( 2p) 0.00031 2.37496 14 H 3 py Ryd( 2p) 0.00032 2.47768 15 H 3 pz Ryd( 2p) 0.00046 2.73488 16 H 4 S Val( 1S) 1.05826 0.04386 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00008 2.33622 19 H 4 py Ryd( 2p) 0.00007 2.45223 20 H 4 pz Ryd( 2p) 0.00023 2.78302 21 H 5 S Val( 1S) 1.05827 0.04386 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00008 2.33619 24 H 5 py Ryd( 2p) 0.00009 2.49825 25 H 5 pz Ryd( 2p) 0.00021 2.73705 26 H 6 S Val( 1S) 1.05827 0.04386 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00008 2.33619 29 H 6 py Ryd( 2p) 0.00029 2.90247 30 H 6 pz Ryd( 2p) 0.00002 2.33282 31 N 7 S Cor( 1S) 1.99973 -14.26089 32 N 7 S Val( 2S) 1.43848 -0.67188 33 N 7 S Ryd( 3S) 0.00104 1.39020 34 N 7 S Ryd( 4S) 0.00000 3.83675 35 N 7 px Val( 2p) 1.62711 -0.30119 36 N 7 px Ryd( 3p) 0.00337 0.79995 37 N 7 py Val( 2p) 1.44430 -0.27997 38 N 7 py Ryd( 3p) 0.00046 0.76248 39 N 7 pz Val( 2p) 1.44430 -0.27997 40 N 7 pz Ryd( 3p) 0.00046 0.76247 41 N 7 dxy Ryd( 3d) 0.00111 2.16249 42 N 7 dxz Ryd( 3d) 0.00111 2.16249 43 N 7 dyz Ryd( 3d) 0.00029 2.38733 44 N 7 dx2y2 Ryd( 3d) 0.00010 2.32239 45 N 7 dz2 Ryd( 3d) 0.00023 2.36564 46 B 8 S Cor( 1S) 1.99948 -6.58904 47 B 8 S Val( 2S) 0.85100 0.04277 48 B 8 S Ryd( 3S) 0.00019 0.80498 49 B 8 S Ryd( 4S) 0.00001 3.57323 50 B 8 px Val( 2p) 0.40527 0.09575 51 B 8 px Ryd( 3p) 0.00133 0.48330 52 B 8 py Val( 2p) 0.95392 0.11549 53 B 8 py Ryd( 3p) 0.00097 0.44953 54 B 8 pz Val( 2p) 0.95391 0.11548 55 B 8 pz Ryd( 3p) 0.00097 0.44953 56 B 8 dxy Ryd( 3d) 0.00008 1.70340 57 B 8 dxz Ryd( 3d) 0.00008 1.70341 58 B 8 dyz Ryd( 3d) 0.00093 1.98427 59 B 8 dx2y2 Ryd( 3d) 0.00130 1.95014 60 B 8 dz2 Ryd( 3d) 0.00105 1.97286 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43632 0.00000 0.56149 0.00219 0.56368 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05878 0.00000 1.05826 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05879 0.00000 1.05827 0.00052 1.05879 N 7 -0.96209 1.99973 5.95418 0.00819 7.96209 B 8 -0.17050 1.99948 3.16410 0.00692 5.17050 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) 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 17.95498 0.04502 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95498 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03581 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04502 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0143 0.0277 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 0.3746 0.0067 -0.7250 -0.0130 -0.0091 0.0176 -0.0093 0.0015 0.0067 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0049 -0.0311 0.0015 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3435 0.0045 0.8152 0.0146 -0.0381 -0.0007 -0.0198 0.0009 0.0011 0.0074 0.0088 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0168 -0.0262 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 -0.3435 -0.0045 0.4406 0.0079 0.6869 0.0123 -0.0107 -0.0167 0.0103 0.0006 0.0051 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0074 -0.0144 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2261 0.0155 -0.3747 0.0032 0.7249 -0.0062 -0.0018 0.0035 -0.0207 -0.0063 0.0205 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0087 0.0136 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 -0.4404 0.0038 -0.6870 0.0059 -0.0022 -0.0034 0.0230 -0.0083 0.0170 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0162 0.0008 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 0.8152 -0.0070 -0.0379 0.0003 0.0040 -0.0002 -0.0024 -0.0262 -0.0140 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 -0.0191 0.0369 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0011 -0.8883 -0.4592 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.34( 91.18%) 0.0002 0.2970 0.9448 0.0646 -0.1226 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 0.0414 -0.0019 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0012 -0.0469 -0.9989 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.9448 -0.1382 0.0078 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 -0.0225 -0.0349 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0016 -0.8416 0.5401 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.9448 0.0761 0.1157 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1383 -0.0158 0.0304 23. (0.00001) RY*( 2) H 4 s( 1.92%)p51.04( 98.08%) 24. (0.00001) RY*( 3) H 4 s( 0.03%)p99.99( 99.97%) 25. (0.00001) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 -0.0186 -0.0288 27. (0.00001) RY*( 2) H 5 s( 1.92%)p50.97( 98.08%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 0.0343 -0.0016 31. (0.00001) RY*( 2) H 6 s( 1.92%)p50.98( 98.08%) 32. (0.00001) RY*( 3) H 6 s( 0.14%)p99.99( 99.86%) 33. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 -0.0350 -0.6133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.1329 0.0768 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.0561 -0.0002 -0.0003 0.9734 -0.0066 -0.0292 -0.1093 -0.1893 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 -0.0002 -0.0002 -0.0257 -0.0561 -0.0066 -0.9734 0.2185 -0.0147 -0.0253 37. (0.00003) RY*( 4) N 7 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 39. (0.00000) RY*( 6) N 7 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 42. (0.00000) RY*( 9) N 7 s( 1.38%)p 0.31( 0.43%)d71.22( 98.19%) 43. (0.00000) RY*(10) N 7 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0022 -0.2436 0.0005 0.0174 0.0628 0.1089 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0021 0.0133 0.9614 -0.0006 -0.2436 0.1257 -0.0087 -0.0150 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1223 0.0470 -0.9660 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.1861 -0.1074 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 1.61%)d61.15( 98.39%) 52. (0.00000) RY*( 9) B 8 s( 0.56%)p 7.49( 4.23%)d99.99( 95.21%) 53. (0.00000) RY*(10) B 8 s( 0.18%)p13.52( 2.45%)d99.99( 97.37%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0143 0.0277 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 0.3746 0.0067 -0.7250 -0.0130 -0.0091 0.0176 -0.0093 0.0015 0.0067 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0049 -0.0311 0.0015 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3435 0.0045 0.8152 0.0146 -0.0381 -0.0007 -0.0198 0.0009 0.0011 0.0074 0.0088 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0168 -0.0262 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 -0.3435 -0.0045 0.4406 0.0079 0.6869 0.0123 -0.0107 -0.0167 0.0103 0.0006 0.0051 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 -0.0074 0.0144 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2261 -0.0155 0.3747 -0.0032 -0.7249 0.0062 0.0018 -0.0035 0.0207 0.0063 -0.0205 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 -0.0087 -0.0136 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 0.4404 -0.0038 0.6870 -0.0059 0.0022 0.0034 -0.0230 0.0083 -0.0170 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 0.0162 -0.0008 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 -0.8152 0.0070 0.0379 -0.0003 -0.0040 0.0002 0.0024 0.0262 0.0140 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 -0.8029 0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0012 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3931 0.0205 -0.0003 0.9175 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0253 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 - N 7 34.0 310.0 -- -- -- 145.0 132.4 1.7 2. BD ( 1) H 2 - N 7 92.5 69.0 -- -- -- 87.5 247.2 1.7 3. BD ( 1) H 3 - N 7 141.8 305.5 -- -- -- 39.1 127.8 1.7 4. BD ( 1) H 4 - B 8 149.3 119.6 -- -- -- 31.7 303.0 2.0 5. BD ( 1) H 5 - B 8 35.4 115.8 -- -- -- 143.8 298.9 2.0 6. BD ( 1) H 6 - B 8 87.4 255.4 -- -- -- 92.6 73.4 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 44. RY*( 1) B 8 0.52 1.22 0.023 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 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 - N 7 1.99648 -0.67478 60(g) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g),44(v) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33980 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33980 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33980 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59798 56(g),55(g),54(g),14(v) 18(v),10(v) 8. CR ( 1) N 7 1.99973 -14.26076 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58911 60(g) 10. RY*( 1) H 1 0.00119 0.71993 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15142 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.72000 15. RY*( 2) H 2 0.00022 2.29791 16. RY*( 3) H 2 0.00021 2.15136 17. RY*( 4) H 2 0.00001 2.96009 18. RY*( 1) H 3 0.00119 0.71999 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15136 21. RY*( 4) H 3 0.00001 2.96010 22. RY*( 1) H 4 0.00014 0.83234 23. RY*( 2) H 4 0.00001 2.30140 24. RY*( 3) H 4 0.00001 2.45259 25. RY*( 4) H 4 0.00001 2.78506 26. RY*( 1) H 5 0.00014 0.83237 27. RY*( 2) H 5 0.00001 2.30133 28. RY*( 3) H 5 0.00001 2.49908 29. RY*( 4) H 5 0.00001 2.73863 30. RY*( 1) H 6 0.00014 0.83237 31. RY*( 2) H 6 0.00001 2.30134 32. RY*( 3) H 6 0.00001 2.90488 33. RY*( 4) H 6 0.00001 2.33283 34. RY*( 1) N 7 0.00048 1.25773 35. RY*( 2) N 7 0.00032 2.28890 36. RY*( 3) N 7 0.00032 2.28891 37. RY*( 4) N 7 0.00003 0.95478 38. RY*( 5) N 7 0.00000 0.76439 39. RY*( 6) N 7 0.00000 3.82285 40. RY*( 7) N 7 0.00000 0.76441 41. RY*( 8) N 7 0.00000 2.25282 42. RY*( 9) N 7 0.00000 2.28754 43. RY*( 10) N 7 0.00000 2.26455 44. RY*( 1) B 8 0.00100 0.54825 45. RY*( 2) B 8 0.00100 0.54824 46. RY*( 3) B 8 0.00067 0.60726 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51457 49. RY*( 6) B 8 0.00000 1.63810 50. RY*( 7) B 8 0.00000 1.63812 51. RY*( 8) B 8 0.00000 1.94461 52. RY*( 9) B 8 0.00000 1.86223 53. RY*( 10) B 8 0.00000 1.91814 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41798 56. BD*( 1) H 3 - N 7 0.00812 0.41798 57. BD*( 1) H 4 - B 8 0.00206 0.48683 58. BD*( 1) H 5 - B 8 0.00206 0.48684 59. BD*( 1) H 6 - B 8 0.00206 0.48684 60. BD*( 1) N 7 - B 8 0.00526 0.26754 ------------------------------- Total Lewis 17.95498 ( 99.7499%) Valence non-Lewis 0.03581 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0004 0.0009 19.0336 23.6908 42.9675 Low frequencies --- 266.5859 632.3793 639.4649 Diagonal vibrational polarizability: 5.0199843 2.5461928 2.5468745 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 266.5824 632.3793 639.4648 Red. masses -- 1.0078 4.9935 1.0452 Frc consts -- 0.0422 1.1765 0.2518 IR Inten -- 0.0000 13.9855 3.5505 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.40 -0.21 0.36 0.00 0.00 0.56 0.13 -0.12 2 1 0.00 0.02 0.45 0.37 -0.01 0.00 -0.42 0.12 -0.15 3 1 0.00 0.38 -0.24 0.35 0.00 0.00 -0.14 0.15 -0.15 4 1 0.00 -0.32 -0.17 -0.29 0.01 -0.03 0.44 0.09 -0.07 5 1 0.00 0.31 -0.20 -0.29 0.01 0.03 -0.11 0.11 -0.10 6 1 0.00 0.02 0.36 -0.28 -0.03 0.00 -0.33 0.07 -0.11 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.03 0.03 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.02 0.02 4 5 6 A A A Frequencies -- 640.3288 1069.1917 1069.6569 Red. masses -- 1.0453 1.3346 1.3347 Frc consts -- 0.2525 0.8989 0.8998 IR Inten -- 3.5483 40.5230 40.5339 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.16 0.14 -0.45 -0.03 0.06 0.02 0.12 0.06 2 1 -0.40 0.13 0.15 0.20 -0.03 0.12 -0.40 0.06 0.06 3 1 0.57 0.13 0.11 0.24 -0.07 0.09 0.38 0.09 0.01 4 1 -0.13 0.12 0.09 0.63 0.01 -0.04 -0.03 -0.15 -0.08 5 1 0.44 0.09 0.07 -0.34 0.11 -0.09 -0.53 -0.09 0.02 6 1 -0.32 0.08 0.11 -0.29 0.01 -0.15 0.56 -0.04 -0.08 7 7 0.00 -0.03 -0.03 0.00 0.04 -0.10 0.00 -0.10 -0.04 8 5 0.00 -0.02 -0.02 0.00 -0.06 0.12 0.00 0.12 0.06 7 8 9 A A A Frequencies -- 1196.7761 1203.6404 1203.9219 Red. masses -- 1.1452 1.0607 1.0610 Frc consts -- 0.9664 0.9054 0.9061 IR Inten -- 108.7587 3.4791 3.6705 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.00 2 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 3 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 4 1 0.55 0.07 -0.17 0.12 0.63 0.26 -0.24 0.22 0.24 5 1 0.55 0.07 0.16 -0.28 -0.01 -0.15 0.05 0.64 -0.39 6 1 0.53 -0.17 0.02 0.17 -0.05 0.61 0.25 -0.14 -0.43 7 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 8 5 -0.11 0.00 0.00 0.00 -0.04 -0.06 0.00 -0.06 0.04 10 11 12 A A A Frequencies -- 1329.8733 1676.4323 1676.4988 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2288 1.7478 1.7479 IR Inten -- 113.6740 27.5457 27.5460 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.10 -0.19 0.00 0.66 0.34 0.29 0.07 -0.13 2 1 0.53 -0.21 0.01 0.25 -0.11 0.38 -0.14 0.10 0.64 3 1 0.53 0.11 0.18 -0.25 0.25 -0.31 -0.14 -0.59 0.29 4 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 7 7 -0.11 0.00 0.00 0.00 -0.05 -0.03 0.00 0.03 -0.05 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2470.2108 2530.1580 2530.2417 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6736 4.2155 4.2156 IR Inten -- 67.2545 231.3589 231.3372 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 4 1 0.15 -0.26 0.50 0.21 -0.36 0.69 -0.03 0.03 -0.09 5 1 0.15 -0.30 -0.47 -0.13 0.26 0.39 -0.17 0.33 0.53 6 1 0.15 0.56 -0.03 -0.08 -0.31 0.00 0.20 0.72 -0.04 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 -0.04 0.00 0.00 0.00 0.04 -0.10 0.00 -0.10 -0.04 16 17 18 A A A Frequencies -- 3462.4457 3579.2724 3579.3253 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2542 8.2432 8.2435 IR Inten -- 2.5098 27.9263 27.9233 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.25 0.49 -0.09 0.10 -0.23 0.27 -0.34 0.64 2 1 0.18 0.55 -0.03 0.28 0.75 -0.04 -0.05 -0.14 -0.01 3 1 0.18 -0.30 -0.46 -0.19 0.26 0.43 -0.21 0.32 0.48 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 7 -0.04 0.00 0.00 0.00 -0.08 -0.01 0.00 0.01 -0.08 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 -- 24.56541 103.13224 103.13289 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52584 0.83983 0.83983 Rotational constants (GHZ): 73.46678 17.49929 17.49918 Zero-point vibrational energy 183964.1 (Joules/Mol) 43.96848 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.55 909.85 920.05 921.29 1538.33 (Kelvin) 1539.00 1721.89 1731.77 1732.17 1913.39 2412.01 2412.10 3554.08 3640.33 3640.45 4981.68 5149.77 5149.84 Zero-point correction= 0.070068 (Hartree/Particle) Thermal correction to Energy= 0.073907 Thermal correction to Enthalpy= 0.074851 Thermal correction to Gibbs Free Energy= 0.046573 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150783 Sum of electronic and thermal Enthalpies= -83.149839 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.002 59.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.600 6.040 3.087 Vibration 1 0.672 1.734 1.618 Q Log10(Q) Ln(Q) Total Bot 0.378433D-21 -21.422010 -49.326002 Total V=0 0.641316D+11 10.807072 24.884203 Vib (Bot) 0.961263D-32 -32.017158 -73.722231 Vib (Bot) 1 0.726216D+00 -0.138934 -0.319908 Vib (V=0) 0.162901D+01 0.211925 0.487974 Vib (V=0) 1 0.138170D+01 0.140413 0.323313 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578634D+04 3.762404 8.663256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000061646 0.000045400 -0.000091201 2 1 0.000066357 -0.000111939 0.000006767 3 1 0.000051345 0.000061796 0.000086686 4 1 -0.000058591 -0.000057762 0.000114842 5 1 -0.000043959 -0.000066772 -0.000101854 6 1 -0.000051433 0.000126714 0.000000514 7 7 -0.000085359 0.000013479 -0.000009071 8 5 0.000059995 -0.000010916 -0.000006683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126714 RMS 0.000068272 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 --- 0.00271 0.01760 0.01765 0.04248 0.05835 Eigenvalues --- 0.05836 0.08907 0.08909 0.12362 0.14024 Eigenvalues --- 0.14028 0.19818 0.30434 0.50802 0.50805 Eigenvalues --- 0.61180 0.94690 0.94695 Angle between quadratic step and forces= 61.26 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000012 -0.000012 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07278 0.00006 0.00000 0.00068 0.00068 -2.07210 Y1 -0.82994 0.00005 0.00000 -0.00066 -0.00067 -0.83061 Z1 1.59344 -0.00009 0.00000 -0.00052 -0.00054 1.59290 X2 -2.07260 0.00007 0.00000 0.00080 0.00080 -2.07180 Y2 1.79503 -0.00011 0.00000 -0.00010 -0.00011 1.79491 Z2 -0.07810 0.00001 0.00000 0.00083 0.00081 -0.07729 X3 -2.07257 0.00005 0.00000 0.00043 0.00044 -2.07214 Y3 -0.96507 0.00006 0.00000 0.00083 0.00082 -0.96425 Z3 -1.51552 0.00009 0.00000 -0.00034 -0.00036 -1.51588 X4 2.34678 -0.00006 0.00000 -0.00076 -0.00075 2.34603 Y4 1.02260 -0.00006 0.00000 -0.00075 -0.00077 1.02183 Z4 -1.96237 0.00011 0.00000 0.00017 0.00017 -1.96220 X5 2.34655 -0.00004 0.00000 -0.00062 -0.00062 2.34593 Y5 1.18823 -0.00007 0.00000 0.00030 0.00028 1.18851 Z5 1.86682 -0.00010 0.00000 -0.00077 -0.00078 1.86605 X6 2.34657 -0.00005 0.00000 -0.00049 -0.00049 2.34608 Y6 -2.21083 0.00013 0.00000 0.00055 0.00054 -2.21029 Z6 0.09564 0.00000 0.00000 0.00077 0.00077 0.09641 X7 -1.38190 -0.00009 0.00000 0.00023 0.00024 -1.38166 Y7 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00003 Z7 0.00000 -0.00001 0.00000 -0.00005 -0.00007 -0.00007 X8 1.77026 0.00006 0.00000 -0.00029 -0.00029 1.76997 Y8 -0.00002 -0.00001 0.00000 -0.00004 -0.00005 -0.00007 Z8 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000817 0.001800 YES RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-2.127388D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RB3LYP|6-31G(d,p)|B1H6N1|YQ816|04- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| nh3bh3 frequencies||0,1|H,-1.096868,-0.439184,0.843211|H,-1.096772,0.9 49887,-0.041327|H,-1.096759,-0.510692,-0.801981|H,1.241864,0.541136,-1 .03844|H,1.241742,0.628784,0.98788|H,1.241752,-1.169923,0.05061|N,-0.7 31268,0.000006,0.|B,0.936783,-0.00001,0.00001||Version=EM64W-G09RevD.0 1|State=1-A|HF=-83.22469|RMSD=6.324e-009|RMSF=6.827e-005|ZeroPoint=0.0 700682|Thermal=0.073907|Dipole=-2.1895737,0.0000156,-0.0000623|DipoleD eriv=0.1660378,-0.0279673,0.0537106,-0.0171988,0.1969929,0.0130701,0.0 330092,0.0130486,0.1787395,0.1660436,0.0604889,-0.0026045,0.0372017,0. 1719729,0.0013889,-0.0016097,0.0013957,0.2037525,0.1660503,-0.0325324, -0.0510841,-0.0199861,0.1946123,-0.0144598,-0.031409,-0.0144565,0.1810 979,-0.1964523,0.0064059,-0.0122722,-0.0406799,-0.1687818,0.1231712,0. 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 10:53:19 2018.