Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\bb916\3rdYearLabs\NH3BH3freq.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; ---------- NH3BH3freq ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09586 0.94719 -0.00723 H -1.09591 -0.47986 -0.8167 H -1.09593 -0.46736 0.82391 H 1.2156 -1.1645 -0.00977 H 1.21547 0.59079 -1.00364 H 1.21547 0.57387 1.01342 B 0.8959 0.00002 0. N -0.73061 -0.00003 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.095855 0.947185 -0.007228 2 1 0 -1.095907 -0.479864 -0.816703 3 1 0 -1.095930 -0.467357 0.823908 4 1 0 1.215599 -1.164504 -0.009769 5 1 0 1.215465 0.590790 -1.003640 6 1 0 1.215471 0.573867 1.013417 7 5 0 0.895904 0.000021 0.000004 8 7 0 -0.730607 -0.000026 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.640646 0.000000 3 H 1.640645 1.640659 0.000000 4 H 3.130824 2.542230 2.554251 0.000000 5 H 2.542057 2.554151 3.130839 2.017136 0.000000 6 H 2.554077 3.130840 2.542171 2.017137 2.017128 7 B 2.205510 2.205586 2.205598 1.207650 1.207654 8 N 1.015218 1.015229 1.015227 2.268000 2.267939 6 7 8 6 H 0.000000 7 B 1.207654 0.000000 8 N 2.267949 1.626511 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 -0.615279 -0.109223 -1.293928 2 1 0 -1.032844 -0.998884 0.019792 3 1 0 -1.296108 0.620474 0.008274 4 1 0 0.670927 0.101211 1.552728 5 1 0 1.509432 -0.767323 -0.063253 6 1 0 1.173348 1.221549 -0.047666 7 5 0 0.827613 0.137070 0.355822 8 7 0 -0.649649 -0.107594 -0.279294 --------------------------------------------------------------------- Rotational constants (GHZ): 74.1736008 18.1685219 18.1685162 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 40.9124791246 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= 8.04D-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) = -83.2242957118 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0097 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= 1.37D+01 1.91D+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= 1.67D-01 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.51D-04 8.18D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 8.45D-07 2.50D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 4.47D-10 5.70D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.52D-13 1.07D-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 23.50 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 -- -14.41505 -6.66998 -0.95342 -0.55227 -0.55227 Alpha occ. eigenvalues -- -0.51018 -0.34861 -0.26481 -0.26481 Alpha virt. eigenvalues -- 0.02853 0.10487 0.10487 0.19616 0.22176 Alpha virt. eigenvalues -- 0.22176 0.25521 0.45711 0.45711 0.48026 Alpha virt. eigenvalues -- 0.65297 0.65297 0.66688 0.79632 0.80112 Alpha virt. eigenvalues -- 0.80113 0.88775 0.95588 0.95588 1.00784 Alpha virt. eigenvalues -- 1.18259 1.18261 1.45134 1.55966 1.55967 Alpha virt. eigenvalues -- 1.68467 1.77115 1.77116 2.00572 2.08915 Alpha virt. eigenvalues -- 2.18290 2.18293 2.27404 2.27404 2.30724 Alpha virt. eigenvalues -- 2.44847 2.44847 2.46470 2.70419 2.70419 Alpha virt. eigenvalues -- 2.73042 2.91463 2.91463 3.04911 3.16806 Alpha virt. eigenvalues -- 3.22144 3.22145 3.41339 3.41339 3.64036 Alpha virt. eigenvalues -- 4.12448 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41505 -6.66998 -0.95342 -0.55227 -0.55227 1 1 H 1S 0.00022 0.00017 0.13833 -0.27107 -0.03683 2 2S -0.00041 0.00140 0.01163 -0.15069 -0.02046 3 3PX 0.00000 0.00017 -0.00222 -0.00210 -0.00227 4 3PY 0.00000 0.00003 -0.00022 -0.00209 0.01190 5 3PZ -0.00009 0.00022 0.01916 -0.01109 -0.00159 6 2 H 1S 0.00022 0.00017 0.13832 0.16744 -0.21634 7 2S -0.00041 0.00140 0.01163 0.09307 -0.12027 8 3PX -0.00003 0.00023 0.00594 -0.00003 -0.00826 9 3PY -0.00008 0.00016 0.01716 0.00997 -0.00400 10 3PZ 0.00003 0.00003 -0.00651 0.00658 0.00735 11 3 H 1S 0.00022 0.00017 0.13832 0.10365 0.25318 12 2S -0.00041 0.00140 0.01163 0.05763 0.14074 13 3PX -0.00005 0.00027 0.01109 0.00057 0.00962 14 3PY 0.00006 -0.00007 -0.01448 -0.00870 -0.00373 15 3PZ 0.00003 0.00004 -0.00628 0.00843 -0.00526 16 4 H 1S 0.00004 -0.00062 0.00821 0.02078 0.00246 17 2S 0.00007 0.00509 0.00797 0.01974 0.00233 18 3PX 0.00003 0.00003 -0.00021 -0.00027 -0.00018 19 3PY 0.00000 0.00001 -0.00002 -0.00015 0.00091 20 3PZ 0.00000 -0.00033 -0.00164 -0.00066 -0.00008 21 5 H 1S 0.00004 -0.00062 0.00821 -0.00828 -0.01924 22 2S 0.00007 0.00509 0.00797 -0.00786 -0.01827 23 3PX 0.00002 -0.00019 -0.00124 0.00004 0.00069 24 3PY 0.00001 0.00025 0.00105 -0.00060 -0.00010 25 3PZ 0.00002 0.00011 0.00034 0.00067 -0.00031 26 6 H 1S 0.00004 -0.00062 0.00821 -0.01254 0.01677 27 2S 0.00007 0.00509 0.00797 -0.01190 0.01593 28 3PX 0.00002 -0.00010 -0.00083 -0.00001 -0.00063 29 3PY -0.00001 -0.00030 -0.00140 0.00064 -0.00017 30 3PZ 0.00002 0.00011 0.00032 0.00058 0.00046 31 7 B 1S -0.00001 0.99294 -0.02972 0.00002 0.00001 32 2S -0.00016 0.05654 0.04068 -0.00003 -0.00001 33 2PX -0.00024 -0.00143 -0.04200 -0.01839 -0.01073 34 2PY -0.00004 -0.00024 -0.00696 -0.00958 0.04941 35 2PZ -0.00010 -0.00061 -0.01806 0.04650 0.00593 36 3S -0.00070 -0.02606 -0.01989 -0.00002 -0.00001 37 3PX 0.00021 0.00107 0.00881 0.00084 0.00049 38 3PY 0.00003 0.00018 0.00146 0.00043 -0.00224 39 3PZ 0.00009 0.00046 0.00379 -0.00211 -0.00027 40 4XX 0.00040 -0.00922 0.01173 0.00477 0.00263 41 4YY 0.00000 -0.00931 -0.00351 -0.00038 -0.00201 42 4ZZ 0.00007 -0.00930 -0.00105 -0.00439 -0.00062 43 4XY 0.00008 0.00002 0.00300 0.00201 -0.00662 44 4XZ 0.00020 0.00005 0.00778 -0.00599 -0.00007 45 4YZ 0.00003 0.00001 0.00129 -0.00054 -0.00410 46 8 N 1S 0.99263 -0.00011 -0.20496 0.00000 0.00000 47 2S 0.03481 0.00004 0.42846 0.00000 0.00000 48 2PX -0.00077 -0.00033 -0.05516 -0.17918 -0.10462 49 2PY -0.00013 -0.00005 -0.00914 -0.09352 0.48104 50 2PZ -0.00033 -0.00014 -0.02373 0.45261 0.05798 51 3S 0.00450 0.00117 0.43191 0.00000 0.00000 52 3PX 0.00026 0.00142 -0.01871 -0.09147 -0.05341 53 3PY 0.00004 0.00023 -0.00310 -0.04775 0.24556 54 3PZ 0.00011 0.00061 -0.00804 0.23104 0.02960 55 4XX -0.00848 -0.00045 -0.00810 0.00901 0.00759 56 4YY -0.00830 -0.00020 -0.00883 0.01307 -0.00452 57 4ZZ -0.00833 -0.00024 -0.00871 -0.02208 -0.00307 58 4XY -0.00003 -0.00005 0.00014 0.00242 -0.02169 59 4XZ -0.00009 -0.00012 0.00037 -0.00764 -0.00182 60 4YZ -0.00001 -0.00002 0.00006 -0.00232 0.00552 6 7 8 9 10 O O O O V Eigenvalues -- -0.51018 -0.34861 -0.26481 -0.26481 0.02853 1 1 H 1S -0.06884 -0.03892 0.06513 0.02492 -0.06420 2 2S -0.03435 -0.06027 0.07046 0.02643 -0.84980 3 3PX 0.01024 0.00983 -0.00255 -0.00070 -0.00251 4 3PY 0.00165 0.00161 0.00024 -0.00178 -0.00032 5 3PZ -0.00254 0.00130 0.00007 0.00005 0.01194 6 2 H 1S -0.06879 -0.03892 -0.05415 0.04395 -0.06421 7 2S -0.03432 -0.06027 -0.05813 0.04782 -0.84984 8 3PX 0.00743 0.00865 0.00212 -0.00075 0.00277 9 3PY -0.00435 -0.00092 -0.00098 -0.00023 0.01093 10 3PZ 0.00633 0.00503 0.00027 -0.00201 -0.00468 11 3 H 1S -0.06878 -0.03892 -0.01099 -0.06887 -0.06421 12 2S -0.03431 -0.06027 -0.01234 -0.07425 -0.84987 13 3PX 0.00565 0.00790 0.00072 0.00174 0.00610 14 3PY 0.00657 0.00368 0.00114 0.00113 -0.00955 15 3PZ 0.00625 0.00501 -0.00119 0.00164 -0.00453 16 4 H 1S 0.09557 -0.14117 0.25510 0.09316 0.01845 17 2S 0.07100 -0.15183 0.29816 0.10893 -0.10715 18 3PX 0.00005 -0.00271 -0.00217 -0.00175 0.00469 19 3PY 0.00007 -0.00050 -0.00220 0.00489 0.00081 20 3PZ -0.00772 0.00553 -0.00663 -0.00237 0.00005 21 5 H 1S 0.09557 -0.14117 -0.04687 -0.26751 0.01846 22 2S 0.07099 -0.15183 -0.05476 -0.31269 -0.10715 23 3PX -0.00508 0.00173 -0.00020 0.00669 0.00339 24 3PY 0.00539 -0.00510 -0.00360 -0.00309 0.00214 25 3PZ 0.00217 -0.00303 0.00415 -0.00124 0.00258 26 6 H 1S 0.09557 -0.14117 -0.20823 0.17434 0.01846 27 2S 0.07099 -0.15183 -0.24342 0.20376 -0.10715 28 3PX -0.00303 -0.00005 0.00237 -0.00493 0.00392 29 3PY -0.00679 0.00543 0.00581 -0.00182 -0.00096 30 3PZ 0.00208 -0.00295 0.00245 0.00361 0.00253 31 7 B 1S -0.15908 0.09715 0.00000 0.00000 -0.01519 32 2S 0.23721 -0.16625 0.00000 0.00000 0.01823 33 2PX -0.07607 -0.22090 -0.11335 -0.10766 0.10255 34 2PY -0.01260 -0.03658 -0.15164 0.33681 0.01698 35 2PZ -0.03270 -0.09497 0.32210 0.12067 0.04408 36 3S 0.14703 -0.13821 0.00001 -0.00001 0.22551 37 3PX -0.01125 -0.04311 -0.04878 -0.04631 0.19628 38 3PY -0.00187 -0.00714 -0.06523 0.14492 0.03250 39 3PZ -0.00484 -0.01853 0.13860 0.05190 0.08435 40 4XX 0.00892 0.02339 0.00039 -0.00439 -0.00445 41 4YY -0.00406 -0.01736 -0.02070 -0.00275 -0.00156 42 4ZZ -0.00196 -0.01076 0.02030 0.00714 -0.00203 43 4XY 0.00255 0.00801 -0.00118 0.01461 -0.00057 44 4XZ 0.00662 0.02080 -0.00529 0.00171 -0.00148 45 4YZ 0.00110 0.00344 0.00569 -0.01882 -0.00024 46 8 N 1S -0.01277 -0.04936 0.00000 0.00000 -0.13054 47 2S 0.02704 0.11985 0.00001 0.00000 0.19759 48 2PX 0.36870 0.33167 0.02259 0.02158 -0.15107 49 2PY 0.06108 0.05493 0.03050 -0.06720 -0.02502 50 2PZ 0.15861 0.14262 -0.06428 -0.02430 -0.06495 51 3S 0.05020 0.22129 0.00001 0.00002 1.78155 52 3PX 0.22755 0.21781 0.00752 0.00746 -0.28343 53 3PY 0.03770 0.03608 0.01075 -0.02258 -0.04694 54 3PZ 0.09788 0.09366 -0.02164 -0.00864 -0.12185 55 4XX 0.00246 -0.00842 -0.00708 -0.00807 -0.02993 56 4YY -0.00141 -0.00005 -0.00743 0.00256 -0.04092 57 4ZZ -0.00079 -0.00140 0.01451 0.00550 -0.03914 58 4XY 0.00076 -0.00165 -0.00670 0.01587 0.00216 59 4XZ 0.00197 -0.00427 0.00853 0.00313 0.00561 60 4YZ 0.00033 -0.00071 0.00139 0.00077 0.00093 11 12 13 14 15 V V V V V Eigenvalues -- 0.10487 0.10487 0.19616 0.22176 0.22176 1 1 H 1S -0.02783 0.13631 0.04097 0.01574 -0.05299 2 2S -0.31764 1.54589 0.44370 0.04252 -0.09178 3 3PX 0.00186 -0.00307 0.00339 -0.00527 0.01613 4 3PY -0.00764 -0.00217 0.00057 0.00062 0.00327 5 3PZ 0.00134 -0.00646 -0.00063 -0.00251 0.00794 6 2 H 1S -0.10414 -0.09225 0.04096 -0.05376 0.01287 7 2S -1.17994 -1.04798 0.44369 -0.10062 0.00903 8 3PX 0.00635 0.00109 0.00255 0.01687 -0.00449 9 3PY 0.00142 0.00600 -0.00127 0.00372 -0.00009 10 3PZ -0.00417 0.00475 0.00202 0.00703 -0.00032 11 3 H 1S 0.13196 -0.04406 0.04096 0.03802 0.04013 12 2S 1.49756 -0.49783 0.44367 0.05812 0.08260 13 3PX -0.00706 0.00029 0.00200 -0.01166 -0.01323 14 3PY 0.00152 -0.00507 0.00202 -0.00077 -0.00206 15 3PZ 0.00195 0.00614 0.00203 -0.00578 -0.00437 16 4 H 1S 0.00121 -0.00889 -0.04599 -0.03040 0.10013 17 2S -0.01366 0.01286 -0.40401 -0.55572 1.81951 18 3PX 0.00034 -0.00311 0.01366 0.00273 0.00074 19 3PY 0.00220 0.00006 0.00229 -0.01591 -0.00486 20 3PZ 0.00035 -0.00158 0.00121 -0.00018 0.00001 21 5 H 1S -0.00831 0.00340 -0.04601 -0.07151 -0.07638 22 2S 0.01788 0.00543 -0.40418 -1.29781 -1.39101 23 3PX -0.00299 0.00151 0.01057 -0.00304 0.00288 24 3PY 0.00001 0.00124 0.00551 -0.00681 0.00648 25 3PZ -0.00165 -0.00132 0.00716 0.00982 -0.00909 26 6 H 1S 0.00711 0.00549 -0.04601 0.10191 -0.02374 27 2S -0.00425 -0.01820 -0.40416 1.85358 -0.42849 28 3PX 0.00171 0.00282 0.01180 0.00154 0.00685 29 3PY 0.00124 -0.00017 -0.00183 -0.00157 -0.00706 30 3PZ 0.00215 -0.00038 0.00712 -0.00312 -0.01317 31 7 B 1S 0.00000 0.00001 0.02130 0.00000 -0.00001 32 2S 0.00001 -0.00001 0.00211 -0.00001 -0.00001 33 2PX 0.00785 -0.01296 0.30508 0.01373 0.12573 34 2PY -0.03503 -0.00739 0.05052 -0.29116 -0.06754 35 2PZ -0.00476 0.03300 0.13113 0.08025 -0.26652 36 3S 0.00001 -0.00006 -0.05867 -0.00004 0.00011 37 3PX -0.03637 0.04431 1.31837 0.09067 0.79240 38 3PY 0.12721 0.04658 0.21834 -1.83822 -0.41629 39 3PZ 0.03566 -0.12105 0.56665 0.49733 -1.68332 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3PZ 0.46265 0.40019 0.06683 0.20260 0.24564 11 3 H 1S -0.02440 -0.01418 -0.09967 -0.39233 0.44376 12 2S 0.07220 0.03912 -0.09937 -0.48121 0.29201 13 3PX -0.25338 -0.35690 -0.11503 -0.43437 0.30094 14 3PY 0.10739 -0.39390 0.14913 0.49164 -0.38855 15 3PZ -0.45403 0.41607 0.06413 0.19493 -0.24434 16 4 H 1S 0.00227 0.04042 -0.22605 0.06470 -0.05986 17 2S 0.00580 0.00743 -0.38512 0.11221 -0.05001 18 3PX 0.01711 -0.14473 -0.06335 0.04559 -0.02858 19 3PY -0.08364 -0.02715 -0.01622 0.00900 0.04356 20 3PZ -0.00796 -0.19484 0.69656 -0.19504 0.10718 21 5 H 1S -0.03612 -0.01823 -0.22607 0.06460 0.48038 22 2S -0.00936 0.00131 -0.38514 0.11211 0.41173 23 3PX 0.19175 0.13208 0.41672 -0.09665 -0.43267 24 3PY -0.08766 0.01157 -0.51342 0.15664 0.68497 25 3PZ 0.05719 -0.04105 -0.22865 0.07903 0.31998 26 6 H 1S 0.03386 -0.02217 -0.22607 0.06460 -0.42051 27 2S 0.00357 -0.00873 -0.38515 0.11212 -0.36172 28 3PX -0.15494 0.13106 0.22426 -0.03981 0.15278 29 3PY -0.13479 0.04347 0.62530 -0.18070 0.70043 30 3PZ 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0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00080 57 4ZZ -0.00015 0.00177 58 4XY 0.00000 0.00000 0.00155 59 4XZ 0.00000 0.00000 0.00000 0.00033 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 Gross orbital populations: 1 1 1 H 1S 0.50972 2 2S 0.16332 3 3PX 0.00570 4 3PY 0.00426 5 3PZ 0.01423 6 2 H 1S 0.50972 7 2S 0.16333 8 3PX 0.00651 9 3PY 0.01209 10 3PZ 0.00560 11 3 H 1S 0.50972 12 2S 0.16333 13 3PX 0.00883 14 3PY 0.00984 15 3PZ 0.00552 16 4 H 1S 0.52307 17 2S 0.58966 18 3PX 0.00049 19 3PY 0.00107 20 3PZ 0.00406 21 5 H 1S 0.52307 22 2S 0.58967 23 3PX 0.00200 24 3PY 0.00246 25 3PZ 0.00117 26 6 H 1S 0.52307 27 2S 0.58966 28 3PX 0.00108 29 3PY 0.00339 30 3PZ 0.00115 31 7 B 1S 1.99154 32 2S 0.51187 33 2PX 0.38600 34 2PY 0.59613 35 2PZ 0.56214 36 3S 0.32252 37 3PX 0.07756 38 3PY 0.25404 39 3PZ 0.22549 40 4XX 0.00647 41 4YY 0.01158 42 4ZZ 0.00995 43 4XY 0.00774 44 4XZ 0.01002 45 4YZ 0.00592 46 8 N 1S 1.99169 47 2S 0.78890 48 2PX 0.90639 49 2PY 0.81501 50 2PZ 0.82981 51 3S 0.83602 52 3PX 0.53438 53 3PY 0.43482 54 3PZ 0.45094 55 4XX -0.01100 56 4YY -0.01051 57 4ZZ -0.00597 58 4XY 0.01094 59 4XZ 0.00183 60 4YZ 0.00103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419406 -0.021551 -0.021552 0.003845 -0.001845 -0.001687 2 H -0.021551 0.419412 -0.021552 -0.001845 -0.001687 0.003846 3 H -0.021552 -0.021552 0.419417 -0.001686 0.003846 -0.001845 4 H 0.003845 -0.001845 -0.001686 0.768277 -0.019474 -0.019470 5 H -0.001845 -0.001687 0.003846 -0.019474 0.768299 -0.019475 6 H -0.001687 0.003846 -0.001845 -0.019470 -0.019475 0.768295 7 B -0.019517 -0.019516 -0.019514 0.417626 0.417624 0.417617 8 N 0.340133 0.340127 0.340125 -0.028931 -0.028937 -0.028932 7 8 1 H -0.019517 0.340133 2 H -0.019516 0.340127 3 H -0.019514 0.340125 4 H 0.417626 -0.028931 5 H 0.417624 -0.028937 6 H 0.417617 -0.028932 7 B 3.588162 0.196490 8 N 0.196490 6.444204 Mulliken charges: 1 1 H 0.302768 2 H 0.302766 3 H 0.302762 4 H -0.118343 5 H -0.118351 6 H -0.118349 7 B 0.021027 8 N -0.574280 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.334016 8 N 0.334016 APT charges: 1 1 H 0.181706 2 H 0.181694 3 H 0.181686 4 H -0.234671 5 H -0.234663 6 H -0.234725 7 B 0.503874 8 N -0.344901 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.200185 8 N 0.200185 Electronic spatial extent (au): = 115.6609 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1173 Y= -0.8475 Z= -2.2001 Tot= 5.6343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0621 YY= -15.5781 ZZ= -15.6565 XY= -0.0824 XZ= -0.2140 YZ= -0.0354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2965 YY= 0.1874 ZZ= 0.1091 XY= -0.0824 XZ= -0.2140 YZ= -0.0354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4697 YYY= -3.8975 ZZZ= -10.3245 XYY= -7.7554 XXY= -0.2695 XXZ= -1.4243 XZZ= -5.9694 YZZ= -0.9994 YYZ= -1.6624 XYZ= 0.0453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.5698 YYYY= -35.6657 ZZZZ= -43.8657 XXXY= -4.9935 XXXZ= -12.0580 YYYX= -4.5470 YYYZ= -2.3096 ZZZX= -12.1129 ZZZY= -1.9668 XXYY= -20.7624 XXZZ= -23.0920 YYZZ= -13.9422 XXYZ= -0.4864 YYXZ= -4.5869 ZZXY= -1.5375 N-N= 4.091247912456D+01 E-N=-2.739273542972D+02 KE= 8.242314122687D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.415048 21.956136 2 O -6.669978 10.798349 3 O -0.953422 1.858092 4 O -0.552275 1.351453 5 O -0.552274 1.351446 6 O -0.510185 1.258137 7 O -0.348614 1.184010 8 O -0.264811 0.726974 9 O -0.264810 0.726973 10 V 0.028534 1.060727 11 V 0.104871 1.052585 12 V 0.104874 1.052575 13 V 0.196157 1.020959 14 V 0.221759 0.669395 15 V 0.221764 0.669407 16 V 0.255215 1.231028 17 V 0.457109 1.392543 18 V 0.457109 1.392540 19 V 0.480262 1.669682 20 V 0.652967 1.726630 21 V 0.652970 1.726613 22 V 0.666879 2.056419 23 V 0.796319 2.267316 24 V 0.801124 2.823461 25 V 0.801129 2.823455 26 V 0.887750 2.292873 27 V 0.955877 2.066903 28 V 0.955879 2.066906 29 V 1.007835 2.363494 30 V 1.182595 2.119095 31 V 1.182605 2.119124 32 V 1.451342 2.561103 33 V 1.559663 2.518420 34 V 1.559670 2.518436 35 V 1.684669 2.914462 36 V 1.771154 2.741197 37 V 1.771160 2.741200 38 V 2.005716 2.910616 39 V 2.089148 2.773843 40 V 2.182901 3.447578 41 V 2.182930 3.447615 42 V 2.274040 3.107214 43 V 2.274043 3.107247 44 V 2.307244 3.651838 45 V 2.448466 3.314068 46 V 2.448468 3.314093 47 V 2.464703 3.205351 48 V 2.704190 3.516304 49 V 2.704192 3.516316 50 V 2.730417 3.742504 51 V 2.914631 3.991692 52 V 2.914634 3.991699 53 V 3.049112 4.355521 54 V 3.168062 5.689268 55 V 3.221440 4.607215 56 V 3.221453 4.607225 57 V 3.413385 5.228778 58 V 3.413391 5.228765 59 V 3.640359 7.777297 60 V 4.124480 9.217655 Total kinetic energy from orbitals= 8.242314122687D+01 Exact polarizability: 22.843 -0.181 23.910 -0.471 -0.078 23.736 Approx polarizability: 26.878 -0.692 30.943 -1.797 -0.298 30.284 ******************************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: NH3BH3freq 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) 0.56121 0.10137 2 H 1 S Ryd( 2S) 0.00121 0.55112 3 H 1 px Ryd( 2p) 0.00030 2.29638 4 H 1 py Ryd( 2p) 0.00022 2.30139 5 H 1 pz Ryd( 2p) 0.00056 3.00609 6 H 2 S Val( 1S) 0.56122 0.10136 7 H 2 S Ryd( 2S) 0.00121 0.55112 8 H 2 px Ryd( 2p) 0.00030 2.39237 9 H 2 py Ryd( 2p) 0.00050 2.84791 10 H 2 pz Ryd( 2p) 0.00029 2.36353 11 H 3 S Val( 1S) 0.56122 0.10136 12 H 3 S Ryd( 2S) 0.00121 0.55111 13 H 3 px Ryd( 2p) 0.00036 2.57692 14 H 3 py Ryd( 2p) 0.00044 2.66830 15 H 3 pz Ryd( 2p) 0.00028 2.35860 16 H 4 S Val( 1S) 1.05635 0.04731 17 H 4 S Ryd( 2S) 0.00014 0.80493 18 H 4 px Ryd( 2p) 0.00002 2.30815 19 H 4 py Ryd( 2p) 0.00001 2.33456 20 H 4 pz Ryd( 2p) 0.00034 2.94331 21 H 5 S Val( 1S) 1.05636 0.04731 22 H 5 S Ryd( 2S) 0.00014 0.80493 23 H 5 px Ryd( 2p) 0.00019 2.51260 24 H 5 py Ryd( 2p) 0.00016 2.67481 25 H 5 pz Ryd( 2p) 0.00003 2.39859 26 H 6 S Val( 1S) 1.05635 0.04731 27 H 6 S Ryd( 2S) 0.00014 0.80493 28 H 6 px Ryd( 2p) 0.00009 2.35962 29 H 6 py Ryd( 2p) 0.00026 2.83300 30 H 6 pz Ryd( 2p) 0.00003 2.39339 31 B 7 S Cor( 1S) 1.99949 -6.58231 32 B 7 S Val( 2S) 0.83941 0.05418 33 B 7 S Ryd( 3S) 0.00022 0.80225 34 B 7 S Ryd( 4S) 0.00001 3.57278 35 B 7 px Val( 2p) 0.51798 0.10551 36 B 7 px Ryd( 3p) 0.00158 0.47647 37 B 7 py Val( 2p) 0.94550 0.11602 38 B 7 py Ryd( 3p) 0.00109 0.44937 39 B 7 pz Val( 2p) 0.87633 0.11433 40 B 7 pz Ryd( 3p) 0.00117 0.45376 41 B 7 dxy Ryd( 3d) 0.00041 1.88303 42 B 7 dxz Ryd( 3d) 0.00068 1.76554 43 B 7 dyz Ryd( 3d) 0.00069 1.81954 44 B 7 dx2y2 Ryd( 3d) 0.00100 1.86643 45 B 7 dz2 Ryd( 3d) 0.00079 2.03363 46 N 8 S Cor( 1S) 1.99971 -14.25835 47 N 8 S Val( 2S) 1.42978 -0.67278 48 N 8 S Ryd( 3S) 0.00096 1.40102 49 N 8 S Ryd( 4S) 0.00000 3.84502 50 N 8 px Val( 2p) 1.59233 -0.30138 51 N 8 px Ryd( 3p) 0.00260 0.78958 52 N 8 py Val( 2p) 1.44999 -0.28315 53 N 8 py Ryd( 3p) 0.00046 0.76379 54 N 8 pz Val( 2p) 1.47304 -0.28610 55 N 8 pz Ryd( 3p) 0.00081 0.76795 56 N 8 dxy Ryd( 3d) 0.00124 2.39043 57 N 8 dxz Ryd( 3d) 0.00030 2.12089 58 N 8 dyz Ryd( 3d) 0.00004 2.15544 59 N 8 dx2y2 Ryd( 3d) 0.00017 2.23030 60 N 8 dz2 Ryd( 3d) 0.00109 2.55835 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43649 0.00000 0.56121 0.00229 0.56351 H 2 0.43649 0.00000 0.56122 0.00229 0.56351 H 3 0.43649 0.00000 0.56122 0.00229 0.56351 H 4 -0.05687 0.00000 1.05635 0.00051 1.05687 H 5 -0.05687 0.00000 1.05636 0.00051 1.05687 H 6 -0.05687 0.00000 1.05635 0.00051 1.05687 B 7 -0.18635 1.99949 3.17922 0.00764 5.18635 N 8 -0.95251 1.99971 5.94514 0.00766 7.95251 ======================================================================= * Total * 0.00000 3.99920 13.97708 0.02372 18.00000 Natural Population -------------------------------------------------------- Core 3.99920 ( 99.9800% of 4) Valence 13.97708 ( 99.8363% of 14) Natural Minimal Basis 17.97628 ( 99.8682% of 18) Natural Rydberg Basis 0.02372 ( 0.1318% 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) B 7 [core]2S( 0.84)2p( 2.34) N 8 [core]2S( 1.43)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.94966 0.05034 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95046 ( 99.646% of 14) ================== ============================ Total Lewis 17.94966 ( 99.720% of 18) ----------------------------------------------------- Valence non-Lewis 0.04046 ( 0.225% of 18) Rydberg non-Lewis 0.00988 ( 0.055% of 18) ================== ============================ Total non-Lewis 0.05034 ( 0.280% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99589) BD ( 1) H 1 - N 8 ( 27.81%) 0.5273* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 0.0077 0.0010 -0.0305 ( 72.19%) 0.8497* N 8 s( 21.18%)p 3.72( 78.77%)d 0.00( 0.05%) 0.0000 -0.4602 0.0079 0.0001 0.0012 -0.0007 0.0064 0.0000 0.8874 0.0144 0.0006 -0.0078 -0.0015 0.0019 -0.0210 2. (1.99589) BD ( 1) H 2 - N 8 ( 27.81%) 0.5273* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 -0.0060 -0.0282 0.0127 ( 72.19%) 0.8497* N 8 s( 21.18%)p 3.72( 78.77%)d 0.00( 0.05%) 0.0000 -0.4602 0.0079 0.0001 0.3608 0.0053 0.7730 0.0127 -0.2444 -0.0044 -0.0178 0.0056 0.0037 0.0074 0.0096 3. (1.99589) BD ( 1) H 3 - N 8 ( 27.81%) 0.5273* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 -0.0146 0.0250 0.0123 ( 72.19%) 0.8497* N 8 s( 21.18%)p 3.72( 78.77%)d 0.00( 0.05%) 0.0000 -0.4602 0.0079 0.0001 0.5877 0.0090 -0.6221 -0.0104 -0.2346 -0.0042 0.0188 0.0062 -0.0015 -0.0048 0.0097 4. (1.98980) BD ( 1) H 4 - B 7 ( 53.05%) 0.7283* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0016 -0.0001 -0.0179 ( 46.95%) 0.6852* B 7 s( 27.89%)p 2.58( 72.02%)d 0.00( 0.09%) -0.0001 0.5281 0.0029 0.0001 -0.1023 0.0183 -0.0238 0.0031 0.8419 -0.0015 0.0007 -0.0160 -0.0030 0.0017 0.0251 5. (1.98980) BD ( 1) H 5 - B 7 ( 53.05%) 0.7283* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0130 0.0117 0.0041 ( 46.95%) 0.6852* B 7 s( 27.89%)p 2.58( 72.02%)d 0.00( 0.09%) -0.0001 0.5281 0.0029 0.0001 0.4852 0.0121 -0.6326 0.0095 -0.2903 0.0105 -0.0167 -0.0096 0.0178 -0.0132 -0.0059 6. (1.98980) BD ( 1) H 6 - B 7 ( 53.05%) 0.7283* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0084 -0.0154 0.0039 ( 46.95%) 0.6852* B 7 s( 27.89%)p 2.58( 72.02%)d 0.00( 0.09%) -0.0001 0.5281 0.0029 0.0001 0.2498 0.0146 0.7611 -0.0052 -0.2796 0.0104 0.0048 -0.0032 -0.0195 -0.0210 -0.0064 7. (1.99341) BD ( 1) B 7 - N 8 ( 18.72%) 0.4327* B 7 s( 16.36%)p 5.10( 83.37%)d 0.02( 0.27%) 0.0001 0.4039 -0.0218 -0.0001 -0.8287 -0.0314 -0.1372 -0.0052 -0.3562 -0.0135 0.0124 0.0321 0.0053 0.0363 -0.0142 ( 81.28%) 0.9015* N 8 s( 36.39%)p 1.75( 63.61%)d 0.00( 0.00%) 0.0001 0.6031 0.0155 0.0003 0.7233 -0.0380 0.1198 -0.0063 0.3110 -0.0163 -0.0003 -0.0008 -0.0001 -0.0009 0.0004 8. (1.99949) CR ( 1) B 7 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 9. (1.99971) CR ( 1) N 8 s(100.00%) 1.0000 0.0000 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. (0.00130) RY*( 1) H 1 s( 92.32%)p 0.08( 7.68%) 0.0019 0.9608 -0.2663 -0.0418 -0.0645 11. (0.00022) RY*( 2) H 1 s( 0.03%)p99.99( 99.97%) 0.0000 0.0177 -0.0947 0.9953 0.0102 12. (0.00021) RY*( 3) H 1 s( 7.65%)p12.07( 92.35%) 0.0006 0.2766 0.9273 0.0808 0.2388 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00130) RY*( 1) H 2 s( 92.32%)p 0.08( 7.68%) 0.0019 0.9608 -0.2449 -0.0015 -0.1297 15. (0.00021) RY*( 2) H 2 s( 6.36%)p14.74( 93.64%) 0.0005 0.2521 0.9502 -0.1669 0.0755 16. (0.00022) RY*( 3) H 2 s( 1.32%)p74.71( 98.68%) 0.0003 0.1149 -0.0298 0.4124 0.9032 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00130) RY*( 1) H 3 s( 92.32%)p 0.08( 7.68%) 0.0019 0.9608 -0.2334 -0.0801 -0.1260 19. (0.00021) RY*( 2) H 3 s( 5.94%)p15.84( 94.06%) 0.0005 0.2437 0.8367 0.4905 -0.0037 20. (0.00022) RY*( 3) H 3 s( 1.74%)p56.54( 98.26%) 0.0003 0.1318 0.1703 -0.3491 0.9120 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 98.29%)p 0.02( 1.71%) -0.0006 0.9914 -0.1283 -0.0216 -0.0117 23. (0.00002) RY*( 2) H 4 s( 1.57%)p62.79( 98.43%) 24. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 25. (0.00000) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 26. (0.00014) RY*( 1) H 5 s( 98.29%)p 0.02( 1.71%) -0.0006 0.9914 -0.0995 -0.0514 -0.0673 27. (0.00001) RY*( 2) H 5 s( 1.01%)p97.75( 98.99%) 28. (0.00001) RY*( 3) H 5 s( 0.28%)p99.99( 99.72%) 29. (0.00001) RY*( 4) H 5 s( 0.45%)p99.99( 99.55%) 30. (0.00014) RY*( 1) H 6 s( 98.29%)p 0.02( 1.71%) -0.0006 0.9914 -0.1110 0.0169 -0.0667 31. (0.00001) RY*( 2) H 6 s( 1.25%)p79.29( 98.75%) 32. (0.00001) RY*( 3) H 6 s( 0.05%)p99.99( 99.95%) 33. (0.00001) RY*( 4) H 6 s( 0.44%)p99.99( 99.56%) 34. (0.00109) RY*( 1) B 7 s( 0.00%)p 1.00( 91.73%)d 0.09( 8.27%) 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.1581 0.0151 0.9445 0.0001 0.0038 -0.2714 -0.0041 0.0190 0.0929 -0.0010 35. (0.00109) RY*( 2) B 7 s( 0.00%)p 1.00( 91.73%)d 0.09( 8.27%) 0.0000 0.0000 0.0000 0.0000 -0.0059 -0.3682 -0.0011 -0.0652 0.0141 0.8816 0.0069 -0.1299 -0.0210 0.0160 -0.2550 36. (0.00084) RY*( 3) B 7 s( 2.70%)p34.37( 92.74%)d 1.69( 4.56%) 0.0000 0.0120 -0.1105 0.1210 0.0514 -0.8731 0.0085 -0.1446 0.0221 -0.3754 0.0505 0.1312 0.0217 0.1484 -0.0579 37. (0.00002) RY*( 4) B 7 s( 98.38%)p 0.01( 0.65%)d 0.01( 0.97%) 38. (0.00000) RY*( 5) B 7 s( 98.24%)p 0.02( 1.73%)d 0.00( 0.04%) 39. (0.00000) RY*( 6) B 7 s( 0.03%)p99.99( 7.74%)d99.99( 92.23%) 40. (0.00000) RY*( 7) B 7 s( 0.22%)p17.14( 3.83%)d99.99( 95.94%) 41. (0.00000) RY*( 8) B 7 s( 0.01%)p 1.00( 0.20%)d99.99( 99.80%) 42. (0.00000) RY*( 9) B 7 s( 0.32%)p10.90( 3.46%)d99.99( 96.22%) 43. (0.00000) RY*(10) B 7 s( 0.08%)p88.58( 6.76%)d99.99( 93.16%) 44. (0.00039) RY*( 1) N 8 s( 65.58%)p 0.49( 32.19%)d 0.03( 2.23%) 0.0000 -0.0175 0.8081 -0.0485 -0.0295 -0.5145 -0.0048 -0.0851 -0.0126 -0.2213 -0.0339 -0.0911 -0.0148 -0.1045 0.0414 45. (0.00036) RY*( 2) N 8 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 0.0000 0.0000 0.0013 -0.0001 0.0041 0.0139 -0.0248 -0.0641 -0.0002 -0.0101 -0.9291 0.0166 -0.1672 0.3215 -0.0110 46. (0.00036) RY*( 3) N 8 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 0.0000 0.0000 0.0008 0.0000 0.0096 0.0231 0.0018 0.0143 -0.0232 -0.0609 0.0844 -0.5850 -0.0917 0.1999 -0.7728 47. (0.00003) RY*( 4) N 8 s( 33.01%)p 2.03( 66.90%)d 0.00( 0.09%) 48. (0.00000) RY*( 5) N 8 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 49. (0.00000) RY*( 6) N 8 s( 99.51%)p 0.00( 0.48%)d 0.00( 0.01%) 50. (0.00000) RY*( 7) N 8 s( 0.35%)p 0.22( 0.08%)d99.99( 99.58%) 51. (0.00000) RY*( 8) N 8 s( 0.01%)p 0.00( 0.01%)d 1.00( 99.98%) 52. (0.00000) RY*( 9) N 8 s( 1.60%)p 0.20( 0.32%)d61.32( 98.08%) 53. (0.00000) RY*(10) N 8 s( 0.01%)p99.99( 99.54%)d41.26( 0.45%) 54. (0.00941) BD*( 1) H 1 - N 8 ( 72.19%) 0.8497* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 0.0077 0.0010 -0.0305 ( 27.81%) -0.5273* N 8 s( 21.18%)p 3.72( 78.77%)d 0.00( 0.05%) 0.0000 -0.4602 0.0079 0.0001 0.0012 -0.0007 0.0064 0.0000 0.8874 0.0144 0.0006 -0.0078 -0.0015 0.0019 -0.0210 55. (0.00942) BD*( 1) H 2 - N 8 ( 72.19%) 0.8497* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 -0.0060 -0.0282 0.0127 ( 27.81%) -0.5273* N 8 s( 21.18%)p 3.72( 78.77%)d 0.00( 0.05%) 0.0000 -0.4602 0.0079 0.0001 0.3608 0.0053 0.7730 0.0127 -0.2444 -0.0044 -0.0178 0.0056 0.0037 0.0074 0.0096 56. (0.00942) BD*( 1) H 3 - N 8 ( 72.19%) 0.8497* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 -0.0146 0.0250 0.0123 ( 27.81%) -0.5273* N 8 s( 21.18%)p 3.72( 78.77%)d 0.00( 0.05%) 0.0000 -0.4602 0.0079 0.0001 0.5877 0.0090 -0.6221 -0.0104 -0.2346 -0.0042 0.0188 0.0062 -0.0015 -0.0048 0.0097 57. (0.00244) BD*( 1) H 4 - B 7 ( 46.95%) 0.6852* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0016 0.0001 0.0179 ( 53.05%) -0.7283* B 7 s( 27.89%)p 2.58( 72.02%)d 0.00( 0.09%) 0.0001 -0.5281 -0.0029 -0.0001 0.1023 -0.0183 0.0238 -0.0031 -0.8419 0.0015 -0.0007 0.0160 0.0030 -0.0017 -0.0251 58. (0.00244) BD*( 1) H 5 - B 7 ( 46.95%) 0.6852* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0130 -0.0117 -0.0041 ( 53.05%) -0.7283* B 7 s( 27.89%)p 2.58( 72.02%)d 0.00( 0.09%) 0.0001 -0.5281 -0.0029 -0.0001 -0.4852 -0.0121 0.6326 -0.0095 0.2903 -0.0105 0.0167 0.0096 -0.0178 0.0132 0.0059 59. (0.00244) BD*( 1) H 6 - B 7 ( 46.95%) 0.6852* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0084 0.0154 -0.0039 ( 53.05%) -0.7283* B 7 s( 27.89%)p 2.58( 72.02%)d 0.00( 0.09%) 0.0001 -0.5281 -0.0029 -0.0001 -0.2498 -0.0146 -0.7611 0.0052 0.2796 -0.0104 -0.0048 0.0032 0.0195 0.0210 0.0064 60. (0.00490) BD*( 1) B 7 - N 8 ( 81.28%) 0.9015* B 7 s( 16.36%)p 5.10( 83.37%)d 0.02( 0.27%) 0.0001 0.4039 -0.0218 -0.0001 -0.8287 -0.0314 -0.1372 -0.0052 -0.3562 -0.0135 0.0124 0.0321 0.0053 0.0363 -0.0142 ( 18.72%) -0.4327* N 8 s( 36.39%)p 1.75( 63.61%)d 0.00( 0.00%) 0.0001 0.6031 0.0155 0.0003 0.7233 -0.0380 0.1198 -0.0063 0.3110 -0.0163 -0.0003 -0.0008 -0.0001 -0.0009 0.0004 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 8 1.9 177.3 -- -- -- 179.6 265.5 2.0 2. BD ( 1) H 2 - N 8 107.1 66.7 -- -- -- 74.0 245.0 2.0 3. BD ( 1) H 3 - N 8 106.5 311.6 -- -- -- 74.6 133.3 2.0 4. BD ( 1) H 4 - B 7 172.4 12.9 -- -- -- 5.9 193.8 1.8 5. BD ( 1) H 5 - B 7 69.7 127.0 -- -- -- 109.3 308.6 1.8 6. BD ( 1) H 6 - B 7 70.5 252.3 -- -- -- 108.6 70.7 1.8 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 8 / 35. RY*( 2) B 7 0.58 1.24 0.024 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.97 0.97 0.027 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.97 0.97 0.027 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.97 0.97 0.027 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.49 0.76 0.039 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.49 0.76 0.039 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.49 0.76 0.039 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.72 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.72 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.72 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.68 1.04 0.037 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.68 1.04 0.037 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.68 1.04 0.037 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 0.82 6.88 0.067 9. CR ( 1) N 8 / 36. RY*( 3) B 7 1.13 14.87 0.116 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.68 14.55 0.089 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 8 1.99589 -0.67714 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99589 -0.67714 60(g) 3. BD ( 1) H 3 - N 8 1.99589 -0.67715 60(g) 4. BD ( 1) H 4 - B 7 1.98980 -0.33778 54(v) 5. BD ( 1) H 5 - B 7 1.98980 -0.33778 56(v) 6. BD ( 1) H 6 - B 7 1.98980 -0.33778 55(v) 7. BD ( 1) B 7 - N 8 1.99341 -0.61943 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99949 -6.58240 60(g) 9. CR ( 1) N 8 1.99971 -14.25826 36(v),60(g) 10. RY*( 1) H 1 0.00130 0.69646 11. RY*( 2) H 1 0.00022 2.30110 12. RY*( 3) H 1 0.00021 2.17723 13. RY*( 4) H 1 0.00001 2.96966 14. RY*( 1) H 2 0.00130 0.69636 15. RY*( 2) H 2 0.00021 2.19821 16. RY*( 3) H 2 0.00022 2.28019 17. RY*( 4) H 2 0.00001 2.96963 18. RY*( 1) H 3 0.00130 0.69635 19. RY*( 2) H 3 0.00021 2.20513 20. RY*( 3) H 3 0.00022 2.27328 21. RY*( 4) H 3 0.00001 2.96964 22. RY*( 1) H 4 0.00014 0.82920 23. RY*( 2) H 4 0.00002 2.32757 24. RY*( 3) H 4 0.00001 2.33484 25. RY*( 4) H 4 0.00000 2.89713 26. RY*( 1) H 5 0.00014 0.82918 27. RY*( 2) H 5 0.00001 2.48593 28. RY*( 3) H 5 0.00001 2.67780 29. RY*( 4) H 5 0.00001 2.39581 30. RY*( 1) H 6 0.00014 0.82919 31. RY*( 2) H 6 0.00001 2.33514 32. RY*( 3) H 6 0.00001 2.83339 33. RY*( 4) H 6 0.00001 2.39100 34. RY*( 1) B 7 0.00109 0.55935 35. RY*( 2) B 7 0.00109 0.55937 36. RY*( 3) B 7 0.00084 0.61023 37. RY*( 4) B 7 0.00002 0.82228 38. RY*( 5) B 7 0.00000 3.51000 39. RY*( 6) B 7 0.00000 1.77870 40. RY*( 7) B 7 0.00000 1.70455 41. RY*( 8) B 7 0.00000 1.81104 42. RY*( 9) B 7 0.00000 1.79965 43. RY*( 10) B 7 0.00000 1.93466 44. RY*( 1) N 8 0.00039 1.28546 45. RY*( 2) N 8 0.00036 2.30199 46. RY*( 3) N 8 0.00036 2.30187 47. RY*( 4) N 8 0.00003 0.92603 48. RY*( 5) N 8 0.00000 0.76685 49. RY*( 6) N 8 0.00000 3.83646 50. RY*( 7) N 8 0.00000 2.26542 51. RY*( 8) N 8 0.00000 2.25206 52. RY*( 9) N 8 0.00000 2.31415 53. RY*( 10) N 8 0.00000 0.76727 54. BD*( 1) H 1 - N 8 0.00941 0.42099 55. BD*( 1) H 2 - N 8 0.00942 0.42098 56. BD*( 1) H 3 - N 8 0.00942 0.42098 57. BD*( 1) H 4 - B 7 0.00244 0.49165 58. BD*( 1) H 5 - B 7 0.00244 0.49165 59. BD*( 1) H 6 - B 7 0.00244 0.49165 60. BD*( 1) B 7 - N 8 0.00490 0.29537 ------------------------------- Total Lewis 17.94966 ( 99.7203%) Valence non-Lewis 0.04046 ( 0.2248%) Rydberg non-Lewis 0.00988 ( 0.0549%) ------------------------------- 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 --- -170.0059 -107.9511 -105.1311 -0.0007 -0.0004 0.0006 Low frequencies --- 220.9752 634.4913 635.9012 Diagonal vibrational polarizability: 3.9711836 2.5611081 2.7884104 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 -- 216.4192 634.4291 635.8386 Red. masses -- 1.0078 1.0464 1.0465 Frc consts -- 0.0278 0.2482 0.2493 IR Inten -- 0.0008 3.3239 3.3369 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.44 0.00 0.53 -0.03 0.06 -0.28 -0.23 -0.03 2 1 0.19 -0.20 -0.36 0.10 -0.10 -0.16 0.52 -0.06 0.31 3 1 -0.11 -0.24 0.36 -0.39 -0.15 -0.35 -0.27 -0.21 0.00 4 1 -0.06 0.36 0.00 0.40 -0.02 0.06 -0.22 -0.18 -0.04 5 1 -0.09 -0.20 0.29 -0.31 -0.10 -0.26 -0.21 -0.15 0.01 6 1 0.15 -0.16 -0.29 0.08 -0.07 -0.12 0.40 -0.03 0.23 7 5 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.03 -0.01 8 7 0.00 0.00 0.00 -0.02 0.02 0.04 0.00 0.04 -0.02 4 5 6 A A A Frequencies -- 719.7628 1081.9076 1082.5193 Red. masses -- 4.6743 1.3619 1.3628 Frc consts -- 1.4267 0.9392 0.9409 IR Inten -- 8.2290 41.9303 42.0454 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.05 -0.13 0.35 -0.03 0.09 0.26 0.15 0.07 2 1 -0.33 -0.05 -0.15 0.12 -0.06 -0.07 -0.39 -0.02 -0.22 3 1 -0.32 -0.06 -0.14 -0.35 -0.09 -0.23 0.17 0.11 -0.03 4 1 0.27 0.05 0.14 -0.46 0.06 -0.16 -0.34 -0.22 -0.13 5 1 0.29 0.02 0.11 0.50 0.08 0.30 -0.24 -0.15 0.06 6 1 0.28 0.07 0.10 -0.18 0.08 0.12 0.53 0.07 0.28 7 5 0.42 0.07 0.18 0.06 -0.08 -0.10 0.02 0.11 -0.08 8 7 -0.32 -0.05 -0.14 -0.04 0.06 0.08 -0.01 -0.09 0.06 7 8 9 A A A Frequencies -- 1202.7583 1203.0321 1203.7852 Red. masses -- 1.0678 1.0605 1.1292 Frc consts -- 0.9101 0.9043 0.9641 IR Inten -- 17.2982 9.6782 75.3501 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 2 1 0.02 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 3 1 -0.01 0.01 -0.02 0.03 0.01 0.01 0.00 0.00 0.01 4 1 0.51 -0.42 0.01 0.04 0.43 -0.01 0.41 0.45 0.04 5 1 0.07 -0.23 0.68 -0.39 -0.37 -0.01 0.32 0.25 0.02 6 1 -0.13 0.10 0.07 -0.40 0.32 0.50 0.48 -0.04 0.47 7 5 -0.03 0.04 -0.06 0.06 -0.03 -0.04 -0.09 -0.05 -0.04 8 7 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.01 10 11 12 A A A Frequencies -- 1337.1119 1671.4265 1671.5763 Red. masses -- 1.1843 1.0544 1.0544 Frc consts -- 1.2475 1.7354 1.7358 IR Inten -- 113.7616 27.7064 27.7230 Atom AN X Y Z X Y Z X Y Z 1 1 0.57 0.09 0.01 0.34 -0.17 -0.02 -0.02 0.72 -0.01 2 1 0.47 -0.11 0.31 -0.40 0.29 0.27 -0.05 0.18 0.56 3 1 0.41 0.26 0.30 -0.23 -0.43 0.54 -0.17 -0.08 -0.31 4 1 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.02 0.00 5 1 0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 6 1 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 7 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 7 -0.11 -0.02 -0.05 0.02 0.02 -0.05 0.02 -0.05 -0.02 13 14 15 A A A Frequencies -- 2485.8867 2542.1208 2542.2639 Red. masses -- 1.0239 1.1162 1.1162 Frc consts -- 3.7280 4.2501 4.2503 IR Inten -- 71.5782 232.9291 232.9655 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 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 0.01 3 1 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 4 1 -0.07 -0.02 0.57 -0.08 -0.03 0.67 0.05 0.00 -0.45 5 1 0.33 -0.43 -0.20 -0.42 0.55 0.24 -0.21 0.25 0.13 6 1 0.17 0.52 -0.19 0.02 0.05 -0.03 0.24 0.73 -0.26 7 5 -0.04 -0.01 -0.02 0.04 -0.05 -0.08 -0.01 -0.09 0.05 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3499.5008 3614.5423 3614.6723 Red. masses -- 1.0274 1.0919 1.0919 Frc consts -- 7.4132 8.4051 8.4058 IR Inten -- 1.8658 28.0840 28.0966 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.00 0.57 0.00 -0.02 0.00 -0.04 0.00 0.81 2 1 0.19 0.51 -0.18 0.26 0.62 -0.22 -0.14 -0.36 0.11 3 1 0.35 -0.43 -0.18 -0.44 0.50 0.21 -0.25 0.30 0.11 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 0.01 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 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.04 -0.01 -0.02 0.01 -0.08 0.00 0.03 0.00 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.33131 99.33341 99.33344 X 0.90824 0.00001 -0.41845 Y 0.15042 0.93315 0.32650 Z 0.39048 -0.35949 0.84752 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.55977 0.87195 0.87195 Rotational constants (GHZ): 74.17360 18.16852 18.16852 Zero-point vibrational energy 185179.3 (Joules/Mol) 44.25890 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.38 912.80 914.83 1035.58 1556.62 (Kelvin) 1557.50 1730.50 1730.89 1731.98 1923.80 2404.81 2405.02 3576.63 3657.54 3657.75 5034.99 5200.51 5200.70 Zero-point correction= 0.070531 (Hartree/Particle) Thermal correction to Energy= 0.074405 Thermal correction to Enthalpy= 0.075349 Thermal correction to Gibbs Free Energy= 0.046986 Sum of electronic and zero-point Energies= -83.153765 Sum of electronic and thermal Energies= -83.149891 Sum of electronic and thermal Enthalpies= -83.148947 Sum of electronic and thermal Free Energies= -83.177310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.690 11.902 59.695 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.112 Vibrational 44.912 5.941 3.350 Vibration 1 0.645 1.816 1.989 Q Log10(Q) Ln(Q) Total Bot 0.244312D-21 -21.612056 -49.763597 Total V=0 0.675939D+11 10.829907 24.936783 Vib (Bot) 0.647406D-32 -32.188824 -74.117505 Vib (Bot) 1 0.915346D+00 -0.038415 -0.088453 Vib (V=0) 0.179118D+01 0.253140 0.582875 Vib (V=0) 1 0.154300D+01 0.188367 0.433732 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.554657D+04 3.744025 8.620935 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001333523 0.002858842 0.000030242 2 1 -0.001355570 -0.001395612 -0.002483959 3 1 -0.001333223 -0.001449836 0.002453681 4 1 0.000180729 -0.001440708 0.000030264 5 1 0.000189522 0.000689551 -0.001264893 6 1 0.000191774 0.000745433 0.001233932 7 5 0.008822283 -0.000006370 -0.000014912 8 7 -0.005361993 -0.000001301 0.000015646 ------------------------------------------------------------------- Cartesian Forces: Max 0.008822283 RMS 0.002438642 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 --- 0.00179 0.01744 0.01752 0.04634 0.05892 Eigenvalues --- 0.05894 0.09118 0.09119 0.12625 0.14002 Eigenvalues --- 0.14005 0.21229 0.33379 0.51140 0.51145 Eigenvalues --- 0.64038 0.96488 0.96498 Angle between quadratic step and forces= 50.35 degrees. Linear search not attempted -- first point. TrRot= 0.001236 -0.000006 -0.000021 0.000001 -0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07087 -0.00133 0.00000 -0.02632 -0.02509 -2.09595 Y1 1.78992 0.00286 0.00000 0.00658 0.00657 1.79649 Z1 -0.01366 0.00003 0.00000 0.02614 0.02612 0.01246 X2 -2.07096 -0.00136 0.00000 -0.02680 -0.02556 -2.09652 Y2 -0.90681 -0.00140 0.00000 0.01937 0.01935 -0.88746 Z2 -1.54335 -0.00248 0.00000 -0.01872 -0.01874 -1.56209 X3 -2.07101 -0.00133 0.00000 -0.02621 -0.02497 -2.09598 Y3 -0.88318 -0.00145 0.00000 -0.02595 -0.02596 -0.90914 Z3 1.55696 0.00245 0.00000 -0.00735 -0.00737 1.54959 X4 2.29715 0.00018 0.00000 0.01761 0.01885 2.31600 Y4 -2.20059 -0.00144 0.00000 -0.01138 -0.01138 -2.21197 Z4 -0.01846 0.00003 0.00000 0.02131 0.02129 0.00283 X5 2.29690 0.00019 0.00000 0.01777 0.01900 2.31590 Y5 1.11643 0.00069 0.00000 -0.01261 -0.01261 1.10382 Z5 -1.89660 -0.00126 0.00000 -0.02045 -0.02047 -1.91707 X6 2.29691 0.00019 0.00000 0.01748 0.01871 2.31562 Y6 1.08445 0.00075 0.00000 0.02406 0.02407 1.10852 Z6 1.91508 0.00123 0.00000 -0.00065 -0.00067 1.91441 X7 1.69301 0.00882 0.00000 0.04250 0.04374 1.73675 Y7 0.00004 -0.00001 0.00000 0.00002 0.00002 0.00006 Z7 0.00001 -0.00001 0.00000 -0.00005 -0.00007 -0.00006 X8 -1.38065 -0.00536 0.00000 -0.02591 -0.02467 -1.40532 Y8 -0.00005 0.00000 0.00000 -0.00004 -0.00005 -0.00010 Z8 0.00000 0.00002 0.00000 -0.00006 -0.00009 -0.00009 Item Value Threshold Converged? Maximum Force 0.008822 0.000450 NO RMS Force 0.002439 0.000300 NO Maximum Displacement 0.043736 0.001800 NO RMS Displacement 0.019806 0.001200 NO Predicted change in Energy=-3.700790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RB3LYP|6-31G(d,p)|B1H6N1|BB916|03- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3BH3freq||0,1|H,-1.095855,0.947185,-0.007228|H,-1.095907,-0.479864,- 0.816703|H,-1.09593,-0.467357,0.823908|H,1.215599,-1.164504,-0.009769| H,1.215465,0.59079,-1.00364|H,1.215471,0.573867,1.013417|B,0.895904,0. 000021,0.000004|N,-0.730607,-0.000026,-0.000002||Version=EM64W-G09RevD .01|State=1-A|HF=-83.2242957|RMSD=6.720e-009|RMSF=2.439e-003|ZeroPoint =0.0705311|Thermal=0.074405|Dipole=-2.216707,-0.0000556,-0.0000021|Dip oleDeriv=0.1656851,0.0601103,0.0001068,0.0411332,0.1732759,0.0002743,0 .0001516,0.0000062,0.206156,0.1656545,-0.0300071,-0.0521668,-0.020447, 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:48:47 2018.