Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13248. 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 01-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\JFG_NH3BH3_RUN2_freq_1_c1pg.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- nh3bh3 run 2 freq 1 c1 pg ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00125 H -1.09679 -0.47646 -0.82276 H -1.0968 -0.4743 0.824 H 1.24175 -1.17099 0.00154 H 1.24175 0.58416 -1.01487 H 1.24175 0.58683 1.01333 N -0.73127 0. 0. B 0.9368 0. 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 -1.096802 0.950757 -0.001246 2 1 0 -1.096793 -0.476460 -0.822758 3 1 0 -1.096795 -0.474301 0.824004 4 1 0 1.241745 -1.170986 0.001542 5 1 0 1.241752 0.584155 -1.014872 6 1 0 1.241753 0.586826 1.013330 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574992 0.000000 5 H 2.575009 2.574996 3.157625 2.028205 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 N 1.018604 1.018604 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 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 -0.225451 -1.121643 -0.893310 2 1 0 -0.756537 0.412739 -1.167988 3 1 0 0.857871 0.087910 -1.167575 4 1 0 0.273565 1.360861 0.993157 5 1 0 -1.060697 -0.128853 1.330965 6 1 0 0.927655 -0.528933 1.331480 7 7 0 -0.027584 -0.138014 -0.717595 8 5 0 0.035337 0.176803 0.919287 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684889 17.4992529 17.4992500 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 40.4349552121 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246888866 A.U. after 11 cycles NFock= 11 Conv=0.38D-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=2559201. 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 1.85D+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 1.23D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 7.65D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.77D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 -0.23471 -0.14143 2 2S -0.00040 0.00134 0.01201 -0.13241 -0.07978 3 3PX -0.00002 0.00003 0.00377 -0.00792 0.00916 4 3PY -0.00008 0.00017 0.01876 -0.00753 -0.00734 5 3PZ -0.00002 0.00020 0.00163 -0.00396 -0.00238 6 2 H 1S 0.00022 0.00012 0.13830 0.23984 -0.13255 7 2S -0.00040 0.00134 0.01201 0.13530 -0.07478 8 3PX -0.00006 0.00011 0.01409 0.01025 0.00349 9 3PY 0.00005 -0.00004 -0.01104 0.00007 0.01018 10 3PZ -0.00004 0.00024 0.00696 0.00543 -0.00532 11 3 H 1S 0.00022 0.00012 0.13830 -0.00513 0.27398 12 2S -0.00040 0.00134 0.01201 -0.00289 0.15456 13 3PX 0.00007 -0.00012 -0.01726 -0.00376 -0.00867 14 3PY 0.00002 0.00000 -0.00473 0.01137 -0.00145 15 3PZ -0.00004 0.00024 0.00696 -0.00217 0.00728 16 4 H 1S 0.00004 -0.00063 0.00783 0.01729 0.01042 17 2S 0.00008 0.00507 0.00792 0.01657 0.00998 18 3PX 0.00000 -0.00006 -0.00029 -0.00055 0.00071 19 3PY -0.00001 -0.00030 -0.00145 -0.00037 -0.00043 20 3PZ 0.00002 -0.00004 -0.00056 -0.00043 -0.00026 21 5 H 1S 0.00004 -0.00063 0.00783 0.00038 -0.02018 22 2S 0.00008 0.00507 0.00792 0.00036 -0.01934 23 3PX 0.00001 0.00028 0.00124 -0.00029 -0.00040 24 3PY 0.00001 0.00007 0.00026 0.00085 -0.00001 25 3PZ 0.00002 -0.00012 -0.00095 -0.00016 0.00062 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01767 0.00976 27 2S 0.00008 0.00507 0.00792 -0.01693 0.00936 28 3PX -0.00001 -0.00023 -0.00104 0.00060 0.00035 29 3PY 0.00001 0.00018 0.00072 0.00017 0.00067 30 3PZ 0.00002 -0.00012 -0.00095 0.00047 -0.00044 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX -0.00003 -0.00001 -0.00241 -0.16831 0.46495 34 2PY -0.00016 -0.00007 -0.01207 0.45811 0.16209 35 2PZ -0.00084 -0.00035 -0.06275 -0.08163 -0.04904 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00001 0.00006 -0.00079 -0.08609 0.23782 38 3PY 0.00006 0.00032 -0.00394 0.23432 0.08291 39 3PZ 0.00033 0.00167 -0.02047 -0.04175 -0.02509 40 4XX -0.00828 -0.00020 -0.00879 0.00783 0.00877 41 4YY -0.00829 -0.00021 -0.00876 -0.01289 -0.01181 42 4ZZ -0.00846 -0.00057 -0.00785 0.00506 0.00304 43 4XY 0.00000 0.00000 0.00001 -0.01080 0.00462 44 4XZ -0.00001 -0.00002 0.00004 0.00847 -0.01990 45 4YZ -0.00004 -0.00008 0.00021 -0.01507 -0.00405 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX -0.00001 -0.00005 -0.00157 -0.01613 0.04455 49 2PY -0.00004 -0.00028 -0.00784 0.04390 0.01553 50 2PZ -0.00020 -0.00143 -0.04074 -0.00782 -0.00470 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX 0.00001 0.00005 0.00035 0.00061 -0.00170 53 3PY 0.00005 0.00025 0.00176 -0.00167 -0.00059 54 3PZ 0.00023 0.00131 0.00916 0.00030 0.00018 55 4XX 0.00000 -0.00921 -0.00340 -0.00031 -0.00108 56 4YY 0.00001 -0.00921 -0.00283 -0.00177 -0.00017 57 4ZZ 0.00044 -0.00923 0.01281 0.00207 0.00124 58 4XY 0.00000 0.00000 0.00014 0.00093 -0.00191 59 4XZ 0.00002 0.00000 0.00072 0.00236 -0.00657 60 4YZ 0.00010 -0.00001 0.00361 -0.00653 -0.00233 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S -0.06601 -0.04112 0.00618 0.06596 -0.06482 2 2S -0.03295 -0.06123 0.00650 0.06942 -0.84306 3 3PX -0.00088 -0.00019 -0.00167 0.00028 0.00240 4 3PY -0.00434 -0.00095 0.00040 0.00060 0.01191 5 3PZ 0.00922 0.01033 -0.00023 -0.00242 0.00008 6 2 H 1S -0.06601 -0.04112 0.05404 -0.03833 -0.06482 7 2S -0.03295 -0.06123 0.05687 -0.04034 -0.84306 8 3PX -0.00430 -0.00183 -0.00005 -0.00135 0.00905 9 3PY 0.00554 0.00379 -0.00166 -0.00037 -0.00730 10 3PZ 0.00745 0.00948 -0.00156 0.00146 0.00352 11 3 H 1S -0.06601 -0.04112 -0.06021 -0.02763 -0.06482 12 2S -0.03295 -0.06123 -0.06337 -0.02908 -0.84306 13 3PX 0.00610 0.00315 0.00079 0.00097 -0.01117 14 3PY 0.00345 0.00279 0.00137 -0.00114 -0.00324 15 3PZ 0.00745 0.00948 0.00180 0.00114 0.00351 16 4 H 1S 0.10019 -0.13724 0.02535 0.27068 0.01760 17 2S 0.07595 -0.14668 0.02966 0.31672 -0.10497 18 3PX -0.00153 0.00113 0.00517 -0.00176 -0.00015 19 3PY -0.00760 0.00564 -0.00165 -0.00618 -0.00074 20 3PZ -0.00149 -0.00179 -0.00035 -0.00377 0.00483 21 5 H 1S 0.10019 -0.13724 -0.24709 -0.11339 0.01760 22 2S 0.07595 -0.14668 -0.28912 -0.13268 -0.10497 23 3PX 0.00681 -0.00569 -0.00390 -0.00371 0.00175 24 3PY 0.00171 -0.00198 -0.00283 0.00426 0.00138 25 3PZ -0.00360 -0.00007 0.00528 0.00143 0.00435 26 6 H 1S 0.10019 -0.13724 0.22175 -0.15729 0.01760 27 2S 0.07595 -0.14668 0.25946 -0.18404 -0.10497 28 3PX -0.00562 0.00448 -0.00151 0.00545 -0.00108 29 3PY 0.00421 -0.00403 0.00451 0.00168 0.00195 30 3PZ -0.00360 -0.00006 -0.00492 0.00239 0.00435 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19937 33 2PX 0.01475 0.01434 -0.07146 -0.00729 -0.00605 34 2PY 0.07381 0.07173 0.00767 -0.07017 -0.03029 35 2PZ 0.38383 0.37296 0.00127 0.01377 -0.15752 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.00930 0.00966 -0.02319 -0.00236 -0.01137 38 3PY 0.04652 0.04832 0.00249 -0.02277 -0.05687 39 3PZ 0.24190 0.25125 0.00041 0.00447 -0.29569 40 4XX -0.00143 0.00032 -0.00154 -0.00479 -0.04112 41 4YY -0.00128 -0.00005 0.00200 0.00976 -0.04069 42 4ZZ 0.00275 -0.01014 -0.00046 -0.00496 -0.02900 43 4XY 0.00004 -0.00009 -0.00263 0.00385 0.00010 44 4XZ 0.00019 -0.00046 0.01664 0.00111 0.00054 45 4YZ 0.00093 -0.00233 -0.00207 0.01347 0.00270 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 48 2PX -0.00279 -0.00886 0.37216 0.03795 0.00446 49 2PY -0.01398 -0.04434 -0.03995 0.36545 0.02229 50 2PZ -0.07269 -0.23055 -0.00662 -0.07174 0.11591 51 3S 0.15365 -0.13997 0.00000 0.00000 0.21156 52 3PX -0.00048 -0.00188 0.15636 0.01594 0.00844 53 3PY -0.00240 -0.00943 -0.01678 0.15354 0.04222 54 3PZ -0.01248 -0.04903 -0.00278 -0.03014 0.21950 55 4XX -0.00310 -0.01765 -0.00936 -0.01852 -0.00124 56 4YY -0.00264 -0.01596 0.00946 0.01969 -0.00139 57 4ZZ 0.00978 0.02981 -0.00010 -0.00117 -0.00552 58 4XY 0.00011 0.00041 -0.01989 0.01154 -0.00004 59 4XZ 0.00057 0.00211 0.01028 -0.00078 -0.00019 60 4YZ 0.00287 0.01055 -0.00198 0.00112 -0.00095 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S -0.07424 -0.11723 0.04232 -0.05437 0.00198 2 2S -0.84096 -1.32795 0.43322 -0.10323 0.00376 3 3PX -0.00617 0.00522 -0.00025 0.00084 -0.00143 4 3PY 0.00432 0.00381 -0.00122 0.00445 0.00012 5 3PZ 0.00252 0.00399 0.00431 0.01793 -0.00065 6 2 H 1S -0.06441 0.12291 0.04232 0.02890 0.04610 7 2S -0.72956 1.39227 0.43321 0.05488 0.08753 8 3PX -0.00304 -0.00577 -0.00139 0.00003 -0.00172 9 3PY -0.00621 -0.00107 0.00209 -0.00062 -0.00296 10 3PZ 0.00402 -0.00473 0.00372 -0.00988 -0.01532 11 3 H 1S 0.13865 -0.00568 0.04232 0.02547 -0.04807 12 2S 1.57052 -0.06432 0.43321 0.04837 -0.09129 13 3PX 0.00427 0.00246 0.00209 -0.00029 -0.00043 14 3PY 0.00004 -0.00762 0.00139 -0.00031 0.00343 15 3PZ -0.00599 0.00161 0.00372 -0.00874 0.01599 16 4 H 1S 0.00390 0.00616 -0.04528 0.10412 -0.00379 17 2S -0.01458 -0.02303 -0.31445 1.89319 -0.06888 18 3PX 0.00190 -0.00095 -0.00026 0.00063 0.01689 19 3PY 0.00022 0.00113 -0.00126 -0.00005 -0.00340 20 3PZ 0.00184 0.00290 0.01372 0.00016 0.00000 21 5 H 1S -0.00729 0.00030 -0.04528 -0.04878 0.09206 22 2S 0.02724 -0.00111 -0.31442 -0.88693 1.67399 23 3PX 0.00023 -0.00070 0.00419 0.00493 0.00258 24 3PY -0.00047 0.00203 0.00371 -0.01421 -0.00751 25 3PZ -0.00356 -0.00021 0.01259 0.00246 0.00150 26 6 H 1S 0.00339 -0.00646 -0.04528 -0.05534 -0.08827 27 2S -0.01266 0.02414 -0.31442 -1.00623 -1.60511 28 3PX 0.00146 0.00026 -0.00244 -0.00963 0.00599 29 3PY 0.00159 0.00037 0.00504 -0.01074 0.00672 30 3PZ 0.00133 -0.00331 0.01259 0.00234 -0.00167 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04944 0.00000 0.00000 33 2PX -0.38643 0.14968 0.01259 0.00089 -0.00558 34 2PY -0.14434 -0.38081 0.06300 0.00547 0.00092 35 2PZ 0.04261 0.06749 0.32760 -0.00108 0.00004 36 3S 0.00000 0.00000 0.17941 0.00002 0.00000 37 3PX -0.93068 0.36049 0.03026 0.03059 -0.19119 38 3PY -0.34762 -0.91715 0.15138 0.18767 0.03142 39 3PZ 0.10263 0.16253 0.78713 -0.03725 0.00131 40 4XX 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59 60 56 4YY 0.00167 57 4ZZ -0.00032 0.00248 58 4XY 0.00000 0.00000 0.00107 59 4XZ 0.00000 0.00000 0.00000 0.00032 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00455 4 3PY 0.01360 5 3PZ 0.00582 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.00945 9 3PY 0.00746 10 3PZ 0.00706 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01210 14 3PY 0.00481 15 3PZ 0.00706 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00119 19 3PY 0.00386 20 3PZ 0.00056 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00328 24 3PY 0.00118 25 3PZ 0.00115 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00259 29 3PY 0.00187 30 3PZ 0.00115 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80894 34 2PY 0.81285 35 2PZ 0.91880 36 3S 0.84749 37 3PX 0.43276 38 3PY 0.43756 39 3PZ 0.56767 40 4XX -0.01121 41 4YY -0.00889 42 4ZZ -0.01262 43 4XY 0.00317 44 4XZ 0.00999 45 4YZ 0.00532 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60192 49 2PY 0.59210 50 2PZ 0.32593 51 3S 0.33514 52 3PX 0.25503 53 3PY 0.24775 54 3PZ 0.05060 55 4XX 0.01242 56 4YY 0.01247 57 4ZZ 0.00797 58 4XY 0.00835 59 4XZ 0.00442 60 4YZ 0.00384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418970 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417342 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475922 0.182848 8 B 0.182848 3.582089 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116959 5 H -0.116957 6 H -0.116957 7 N -0.591585 8 B 0.035639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 APT charges: 1 1 H 0.180590 2 H 0.180592 3 H 0.180592 4 H -0.235389 5 H -0.235390 6 H -0.235386 7 N -0.363333 8 B 0.527724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178441 8 B -0.178441 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2099 Y= -1.0503 Z= -5.4611 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5758 YY= -15.5941 ZZ= -16.0885 XY= -0.0038 XZ= -0.0197 YZ= -0.0987 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1770 YY= 0.1587 ZZ= -0.3357 XY= -0.0038 XZ= -0.0197 YZ= -0.0987 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0402 YYY= -5.7897 ZZZ= -18.2539 XYY= -1.1634 XXY= -0.2336 XXZ= -8.2316 XZZ= -0.1019 YZZ= -0.5089 YYZ= -7.4783 XYZ= 0.1581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4647 YYYY= -36.4196 ZZZZ= -104.0663 XXXY= -0.4120 XXXZ= -1.7510 YYYX= 0.0062 YYYZ= -6.1941 ZZZX= -1.3218 ZZZY= -6.6152 XXYY= -12.0887 XXZZ= -22.8186 YYZZ= -23.7540 XXYZ= -2.8436 YYXZ= -0.0557 ZZXY= -0.1959 N-N= 4.043495521207D+01 E-N=-2.729564811680D+02 KE= 8.236638500492D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674654 10.799453 3 O -0.947388 1.854136 4 O -0.547839 1.347937 5 O -0.547839 1.347937 6 O -0.503766 1.216539 7 O -0.346818 1.213973 8 O -0.266991 0.723205 9 O -0.266990 0.723204 10 V 0.028116 1.063502 11 V 0.105803 1.056160 12 V 0.105803 1.056160 13 V 0.185676 1.078838 14 V 0.220633 0.666549 15 V 0.220634 0.666550 16 V 0.249556 1.207397 17 V 0.455002 1.389707 18 V 0.455003 1.389708 19 V 0.478553 1.641498 20 V 0.652940 1.724200 21 V 0.652940 1.724202 22 V 0.668620 2.060975 23 V 0.788714 2.228182 24 V 0.801333 2.818009 25 V 0.801333 2.818011 26 V 0.887372 2.302801 27 V 0.956545 2.076314 28 V 0.956546 2.076315 29 V 0.999417 2.325142 30 V 1.184979 2.115826 31 V 1.184980 2.115828 32 V 1.441475 2.589154 33 V 1.549008 2.505685 34 V 1.549009 2.505686 35 V 1.660681 2.851512 36 V 1.760700 2.729961 37 V 1.760701 2.729964 38 V 2.005152 2.906544 39 V 2.086577 2.772312 40 V 2.180919 3.442019 41 V 2.180919 3.442020 42 V 2.270286 3.109383 43 V 2.270286 3.109386 44 V 2.294348 3.614708 45 V 2.443094 3.301695 46 V 2.443095 3.301692 47 V 2.447986 3.174355 48 V 2.691517 3.490047 49 V 2.691518 3.490049 50 V 2.724466 3.721893 51 V 2.906416 3.974054 52 V 2.906417 3.974055 53 V 3.040190 4.391615 54 V 3.163384 5.630174 55 V 3.218764 4.592788 56 V 3.218767 4.592797 57 V 3.401669 5.212718 58 V 3.401670 5.212722 59 V 3.637070 7.738853 60 V 4.113345 9.217329 Total kinetic energy from orbitals= 8.236638500492D+01 Exact polarizability: 24.109 -0.008 24.069 -0.043 -0.214 22.996 Approx polarizability: 31.237 -0.035 31.069 -0.181 -0.908 26.524 ******************************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 run 2 freq 1 c1 pg 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 0.55198 3 H 1 px Ryd( 2p) 0.00024 2.32453 4 H 1 py Ryd( 2p) 0.00056 2.95552 5 H 1 pz Ryd( 2p) 0.00029 2.30749 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55199 8 H 2 px Ryd( 2p) 0.00042 2.66012 9 H 2 py Ryd( 2p) 0.00035 2.50572 10 H 2 pz Ryd( 2p) 0.00032 2.42171 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55199 13 H 3 px Ryd( 2p) 0.00052 2.83320 14 H 3 py Ryd( 2p) 0.00025 2.33289 15 H 3 pz Ryd( 2p) 0.00032 2.42146 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00003 2.35545 19 H 4 py Ryd( 2p) 0.00031 2.92068 20 H 4 pz Ryd( 2p) 0.00004 2.29541 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00025 2.83176 24 H 5 py Ryd( 2p) 0.00003 2.36766 25 H 5 pz Ryd( 2p) 0.00011 2.37214 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00018 2.66462 29 H 6 py Ryd( 2p) 0.00010 2.53461 30 H 6 pz Ryd( 2p) 0.00011 2.37233 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83675 35 N 7 px Val( 2p) 1.44455 -0.27999 36 N 7 px Ryd( 3p) 0.00047 0.76253 37 N 7 py Val( 2p) 1.45080 -0.28071 38 N 7 py Ryd( 3p) 0.00057 0.76381 39 N 7 pz Val( 2p) 1.62033 -0.30039 40 N 7 pz Ryd( 3p) 0.00326 0.79857 41 N 7 dxy Ryd( 3d) 0.00018 2.30365 42 N 7 dxz Ryd( 3d) 0.00127 2.27032 43 N 7 dyz Ryd( 3d) 0.00080 2.09374 44 N 7 dx2y2 Ryd( 3d) 0.00046 2.45259 45 N 7 dz2 Ryd( 3d) 0.00014 2.28007 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80499 49 B 8 S Ryd( 4S) 0.00001 3.57321 50 B 8 px Val( 2p) 0.95314 0.11547 51 B 8 px Ryd( 3p) 0.00097 0.44957 52 B 8 py Val( 2p) 0.93438 0.11480 53 B 8 py Ryd( 3p) 0.00099 0.45073 54 B 8 pz Val( 2p) 0.42558 0.09648 55 B 8 pz Ryd( 3p) 0.00131 0.48205 56 B 8 dxy Ryd( 3d) 0.00085 1.93092 57 B 8 dxz Ryd( 3d) 0.00017 1.77126 58 B 8 dyz Ryd( 3d) 0.00020 1.68567 59 B 8 dx2y2 Ryd( 3d) 0.00094 2.01614 60 B 8 dz2 Ryd( 3d) 0.00128 1.91024 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 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05878 0.00000 1.05827 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17049 1.99948 3.16409 0.00692 5.17049 ======================================================================= * 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 17.95499 0.04501 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 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 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 -0.0062 -0.0309 0.0012 ( 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 0.1710 0.0030 0.8499 0.0149 0.1800 0.0016 -0.0057 -0.0031 -0.0153 0.0137 0.0081 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 -0.0236 0.0194 -0.0078 ( 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 0.6268 0.0112 -0.4671 -0.0087 0.4158 0.0059 0.0088 -0.0167 0.0123 -0.0045 -0.0011 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 -0.0293 -0.0088 0.0078 ( 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 0.7589 0.0136 0.1883 0.0037 -0.4154 -0.0059 0.0029 -0.0201 -0.0049 0.0094 0.0011 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 -0.0034 -0.0171 -0.0047 ( 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 0.1665 -0.0008 0.8277 -0.0038 0.0647 0.0165 0.0097 -0.0012 -0.0061 -0.0232 -0.0153 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 0.0150 0.0035 -0.0094 ( 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 -0.7633 0.0072 -0.2105 0.0051 0.3001 0.0145 0.0141 -0.0084 -0.0030 0.0204 -0.0146 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 -0.0125 0.0090 -0.0094 ( 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 0.6224 -0.0047 -0.4893 0.0075 0.3005 0.0145 -0.0244 0.0066 -0.0060 0.0042 -0.0146 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 0.0303 -0.0016 0.1515 -0.0082 0.7879 -0.0426 0.0000 -0.0002 -0.0008 0.0001 -0.0023 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0346 -0.0010 -0.1732 -0.0049 -0.9004 -0.0256 0.0006 0.0032 0.0163 -0.0015 0.0479 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0031 -0.0156 -0.2966 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9804 -0.1973 0.0002 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0089 0.0451 0.9538 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 0.0201 -0.0826 -0.2846 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.6579 0.7345 -0.1666 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.0685 0.2686 0.9137 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 -0.0503 -0.0684 -0.2847 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.3225 0.9317 -0.1668 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1666 0.2213 0.9138 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 0.0014 0.0069 -0.1425 23. (0.00001) RY*( 2) H 4 s( 0.01%)p 1.00( 99.99%) 24. (0.00002) RY*( 3) H 4 s( 1.86%)p52.83( 98.14%) 25. (0.00000) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0377 -0.0368 -0.1325 27. (0.00001) RY*( 2) H 5 s( 0.16%)p99.99( 99.84%) 28. (0.00001) RY*( 3) H 5 s( 0.13%)p99.99( 99.87%) 29. (0.00001) RY*( 4) H 5 s( 1.77%)p55.49( 98.23%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0206 -0.0485 -0.1325 31. (0.00001) RY*( 2) H 6 s( 0.06%)p99.99( 99.94%) 32. (0.00001) RY*( 3) H 6 s( 0.24%)p99.99( 99.76%) 33. (0.00001) RY*( 4) H 6 s( 1.77%)p55.50( 98.23%) 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 -0.0013 -0.0231 -0.0066 -0.1157 -0.0343 -0.6018 -0.0019 -0.0098 -0.0493 0.0046 -0.1450 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 0.0257 0.0560 0.0005 0.0012 -0.0011 -0.0024 0.0083 0.9913 -0.0051 -0.0930 -0.0686 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0016 0.0253 0.0550 -0.0048 -0.0105 0.1567 -0.0514 0.8654 -0.3575 -0.3037 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 42. (0.00000) RY*( 9) N 7 s( 0.02%)p 0.69( 0.01%)d99.99( 99.97%) 43. (0.00000) RY*(10) N 7 s( 1.83%)p 0.31( 0.57%)d53.37( 97.60%) 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 0.0133 0.9607 0.0000 -0.0011 -0.0005 -0.0367 0.0570 -0.2610 0.0115 0.0609 0.0150 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 -0.0001 -0.0059 0.0131 0.9442 -0.0025 -0.1814 -0.0789 0.0126 -0.2041 0.1481 0.0741 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0018 -0.0364 0.0089 -0.1823 0.0461 -0.9480 0.0026 0.0138 0.0689 -0.0064 0.2029 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( 1.06%)d93.49( 98.94%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.91%)d13.47( 93.09%) 51. (0.00000) RY*( 8) B 8 s( 0.07%)p70.75( 4.77%)d99.99( 95.16%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 2.53%)d38.46( 97.46%) 53. (0.00000) RY*(10) B 8 s( 0.67%)p 7.57( 5.09%)d99.99( 94.24%) 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 -0.0062 -0.0309 0.0012 ( 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 0.1710 0.0030 0.8499 0.0149 0.1800 0.0016 -0.0057 -0.0031 -0.0153 0.0137 0.0081 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 -0.0236 0.0194 -0.0078 ( 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 0.6268 0.0112 -0.4671 -0.0087 0.4158 0.0059 0.0088 -0.0167 0.0123 -0.0045 -0.0011 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 -0.0293 -0.0088 0.0078 ( 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 0.7589 0.0136 0.1883 0.0037 -0.4154 -0.0059 0.0029 -0.0201 -0.0049 0.0094 0.0011 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0034 0.0171 0.0047 ( 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 -0.1665 0.0008 -0.8277 0.0038 -0.0647 -0.0165 -0.0097 0.0012 0.0061 0.0232 0.0153 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 -0.0150 -0.0035 0.0094 ( 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 0.7633 -0.0072 0.2105 -0.0051 -0.3001 -0.0145 -0.0141 0.0084 0.0030 -0.0204 0.0146 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 0.0125 -0.0090 0.0094 ( 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 -0.6224 0.0047 0.4893 -0.0075 -0.3005 -0.0145 0.0244 -0.0066 0.0060 -0.0042 0.0146 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 -0.0303 0.0016 -0.1515 0.0082 -0.7879 0.0426 0.0000 0.0002 0.0008 -0.0001 0.0023 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0346 0.0010 0.1732 0.0049 0.9004 0.0256 -0.0006 -0.0032 -0.0163 0.0015 -0.0479 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 80.1 78.6 -- -- -- 101.6 258.6 1.7 2. BD ( 1) H 2 - N 7 63.8 322.9 -- -- -- 117.9 143.3 1.7 3. BD ( 1) H 3 - N 7 63.8 194.3 -- -- -- 117.9 14.0 1.7 4. BD ( 1) H 4 - B 8 93.5 258.6 -- -- -- 84.5 78.6 2.0 5. BD ( 1) H 5 - B 8 109.9 15.6 -- -- -- 68.1 195.2 2.0 6. BD ( 1) H 6 - B 8 109.9 141.7 -- -- -- 68.1 322.0 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 / 45. RY*( 2) B 8 0.50 1.22 0.022 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 / 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 -0.67477 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.71999 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15137 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.72001 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15136 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.72000 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 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.33155 24. RY*( 3) H 4 0.00002 2.31861 25. RY*( 4) H 4 0.00000 2.88893 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.83457 28. RY*( 3) H 5 0.00001 2.36716 29. RY*( 4) H 5 0.00001 2.33737 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.66540 32. RY*( 3) H 6 0.00001 2.53615 33. RY*( 4) H 6 0.00001 2.33755 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28891 36. RY*( 3) N 7 0.00032 2.28892 37. RY*( 4) N 7 0.00003 0.95480 38. RY*( 5) N 7 0.00000 3.82283 39. RY*( 6) N 7 0.00000 2.25299 40. RY*( 7) N 7 0.00000 0.76439 41. RY*( 8) N 7 0.00000 0.76438 42. RY*( 9) N 7 0.00000 2.25323 43. RY*( 10) N 7 0.00000 2.29877 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54822 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51459 49. RY*( 6) B 8 0.00000 1.90562 50. RY*( 7) B 8 0.00000 1.69006 51. RY*( 8) B 8 0.00000 1.62851 52. RY*( 9) B 8 0.00000 1.96388 53. RY*( 10) B 8 0.00000 1.81324 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 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 --- -0.0013 -0.0009 -0.0005 16.6345 17.2712 37.1116 Low frequencies --- 265.8979 632.1978 639.3168 Diagonal vibrational polarizability: 2.5502311 2.6351607 4.9342600 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 -- 265.8978 632.1978 639.3168 Red. masses -- 1.0078 5.0014 1.0452 Frc consts -- 0.0420 1.1777 0.2517 IR Inten -- 0.0000 14.0357 3.5487 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 -0.09 0.00 0.01 0.06 0.35 -0.12 -0.03 0.52 2 1 -0.29 -0.33 0.07 0.01 0.07 0.35 -0.14 -0.15 0.04 3 1 -0.14 0.42 -0.07 0.02 0.07 0.35 -0.13 -0.24 -0.47 4 1 0.36 -0.07 0.00 -0.02 -0.09 -0.28 -0.08 0.00 0.40 5 1 -0.12 0.34 -0.06 0.02 -0.04 -0.29 -0.08 -0.17 -0.37 6 1 -0.24 -0.27 0.06 -0.04 -0.03 -0.29 -0.10 -0.11 0.03 7 7 0.00 0.00 0.00 0.01 0.07 0.35 0.03 0.03 -0.01 8 5 0.00 0.00 0.00 -0.02 -0.09 -0.47 0.02 0.02 0.00 4 5 6 A A A Frequencies -- 639.3873 1069.3240 1069.3543 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8990 0.8991 IR Inten -- 3.5480 40.5072 40.5054 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.07 -0.31 -0.08 0.03 0.35 0.10 -0.01 0.28 2 1 -0.11 0.23 0.56 -0.09 -0.07 0.09 0.02 -0.14 -0.42 3 1 -0.15 0.09 -0.30 -0.06 -0.14 -0.40 0.07 -0.07 0.18 4 1 -0.13 0.03 -0.24 0.09 -0.08 -0.49 -0.14 -0.03 -0.39 5 1 -0.10 0.07 -0.24 0.04 0.18 0.56 -0.07 0.10 -0.25 6 1 -0.06 0.16 0.44 0.11 0.10 -0.12 0.01 0.16 0.60 7 7 0.03 -0.03 0.00 0.08 0.07 -0.02 -0.07 0.08 -0.01 8 5 0.02 -0.02 0.00 -0.10 -0.08 0.02 0.09 -0.10 0.02 7 8 9 A A A Frequencies -- 1196.4469 1203.7646 1203.7737 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9658 0.9058 0.9058 IR Inten -- 109.0435 3.5015 3.4969 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 0.01 4 1 -0.02 -0.06 0.57 0.73 -0.13 -0.05 0.10 -0.10 0.30 5 1 0.18 0.16 0.52 0.05 -0.51 -0.12 -0.27 0.48 -0.26 6 1 -0.11 0.22 0.52 0.09 0.33 0.20 0.49 0.47 -0.21 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 -0.02 -0.11 -0.07 0.02 0.00 -0.02 -0.07 0.01 10 11 12 A A A Frequencies -- 1329.3324 1676.2348 1676.2401 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5388 27.5542 27.5511 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.10 0.56 -0.48 0.02 0.24 0.55 -0.17 0.20 2 1 -0.14 0.24 0.50 0.27 0.05 -0.29 0.43 0.57 -0.02 3 1 0.22 0.17 0.50 -0.21 0.70 -0.08 -0.19 0.02 -0.28 4 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 7 7 0.00 -0.02 -0.11 0.03 -0.05 0.01 -0.05 -0.03 0.01 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.3561 2530.2909 2530.3005 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2159 4.2159 IR Inten -- 67.2104 231.3337 231.3339 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.11 0.56 0.04 0.16 0.78 0.06 0.01 0.12 0.01 5 1 -0.52 -0.14 0.20 0.27 0.06 -0.10 0.68 0.19 -0.27 6 1 0.42 -0.34 0.20 -0.38 0.28 -0.18 0.46 -0.37 0.23 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 -0.01 -0.04 0.00 -0.10 0.02 -0.10 0.01 0.00 16 17 18 A A A Frequencies -- 3462.6473 3579.5914 3579.6024 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2447 8.2448 IR Inten -- 2.5089 27.9217 27.9240 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.56 0.07 0.11 0.61 0.10 -0.11 -0.49 -0.08 2 1 0.42 -0.32 0.23 0.08 -0.08 0.06 0.58 -0.44 0.35 3 1 -0.51 -0.14 0.23 0.67 0.17 -0.33 0.25 0.08 -0.13 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 -0.01 -0.04 -0.06 -0.05 0.01 -0.05 0.06 -0.01 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 -- 24.56483 103.13247 103.13249 X 0.03772 0.00000 0.99929 Y 0.18873 0.98200 -0.00712 Z 0.98130 -0.18887 -0.03704 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46849 17.49925 17.49925 Zero-point vibrational energy 183950.1 (Joules/Mol) 43.96513 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.57 909.59 919.83 919.93 1538.52 (Kelvin) 1538.56 1721.42 1731.95 1731.96 1912.61 2411.72 2411.73 3554.29 3640.52 3640.53 4981.97 5150.23 5150.24 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.006 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381172D-21 -21.418879 -49.318791 Total V=0 0.642318D+11 10.807750 24.885764 Vib (Bot) 0.968231D-32 -32.014021 -73.715007 Vib (Bot) 1 0.728337D+00 -0.137668 -0.316992 Vib (V=0) 0.163158D+01 0.212608 0.489548 Vib (V=0) 1 0.138344D+01 0.140962 0.324577 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000051621 -0.000098209 -0.000000046 2 1 0.000051568 0.000049576 0.000085428 3 1 0.000052128 0.000049131 -0.000085684 4 1 -0.000039711 0.000116187 -0.000000234 5 1 -0.000040389 -0.000057242 0.000099870 6 1 -0.000039922 -0.000057672 -0.000099310 7 7 -0.000055555 -0.000000690 0.000000121 8 5 0.000020260 -0.000001082 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116187 RMS 0.000059665 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 --- 0.00270 0.01760 0.01760 0.04247 0.05834 Eigenvalues --- 0.05835 0.08908 0.08908 0.12356 0.14023 Eigenvalues --- 0.14024 0.19805 0.30421 0.50806 0.50806 Eigenvalues --- 0.61172 0.94707 0.94708 Angle between quadratic step and forces= 45.37 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000001 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00005 0.00000 0.00059 0.00058 -2.07207 Y1 1.79667 -0.00010 0.00000 -0.00015 -0.00015 1.79652 Z1 -0.00235 0.00000 0.00000 -0.00002 -0.00002 -0.00238 X2 -2.07264 0.00005 0.00000 0.00057 0.00056 -2.07208 Y2 -0.90038 0.00005 0.00000 0.00007 0.00006 -0.90031 Z2 -1.55479 0.00009 0.00000 0.00015 0.00014 -1.55464 X3 -2.07264 0.00005 0.00000 0.00058 0.00057 -2.07207 Y3 -0.89630 0.00005 0.00000 0.00010 0.00010 -0.89620 Z3 1.55714 -0.00009 0.00000 -0.00013 -0.00013 1.55702 X4 2.34656 -0.00004 0.00000 -0.00050 -0.00051 2.34605 Y4 -2.21284 0.00012 0.00000 0.00051 0.00050 -2.21234 Z4 0.00291 0.00000 0.00000 -0.00001 -0.00001 0.00290 X5 2.34657 -0.00004 0.00000 -0.00052 -0.00053 2.34604 Y5 1.10389 -0.00006 0.00000 -0.00024 -0.00024 1.10366 Z5 -1.91783 0.00010 0.00000 0.00044 0.00044 -1.91739 X6 2.34657 -0.00004 0.00000 -0.00052 -0.00052 2.34605 Y6 1.10894 -0.00006 0.00000 -0.00027 -0.00027 1.10867 Z6 1.91492 -0.00010 0.00000 -0.00042 -0.00042 1.91449 X7 -1.38189 -0.00006 0.00000 0.00028 0.00027 -1.38163 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.77030 0.00002 0.00000 -0.00041 -0.00042 1.76988 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.737955D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-020|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JFG17 |01-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty integral=grid=ultrafine||nh3bh3 run 2 freq 1 c1 pg||0,1|H,-1.096802 ,0.950757,-0.001246|H,-1.096793,-0.47646,-0.822758|H,-1.096795,-0.4743 01,0.824004|H,1.241745,-1.170986,0.001542|H,1.241752,0.584155,-1.01487 2|H,1.241753,0.586826,1.01333|N,-0.731267,0.000001,0.|B,0.936801,0.000 001,0.||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=3.787e- 009|RMSF=5.966e-005|ZeroPoint=0.0700629|Thermal=0.0739033|Dipole=-2.18 94886,0.0000012,-0.0000002|DipoleDeriv=0.1660463,0.0605692,-0.00008,0. 0372395,0.1719122,0.0000431,-0.0000499,0.0000424,0.2038124,0.166051,-0 .0303505,-0.052407,-0.0186625,0.1958009,-0.0138329,-0.032227,-0.013833 2,0.1799239,0.1660517,-0.0302166,0.0524903,-0.0185771,0.1958719,0.0137 925,0.0322735,0.0137932,0.1798517,-0.1964536,-0.0138543,0.0000191,0.08 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15,-0.00000007,-0.05334603,0.00000335,0.00000046,0.39519555||-0.000051 62,0.00009821,0.00000005,-0.00005157,-0.00004958,-0.00008543,-0.000052 13,-0.00004913,0.00008568,0.00003971,-0.00011619,0.00000023,0.00004039 ,0.00005724,-0.00009987,0.00003992,0.00005767,0.00009931,0.00005555,0. 00000069,-0.00000012,-0.00002026,0.00000108,0.00000015|||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 01 11:39:31 2019.