Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9084. 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 02-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\FMJ_NH3BH3_FREQ.chk Default route: MaxDisk=10GB --------------------------------------------------- # freq b3lyp/6-31g 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=6,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48423 0.8182 H 1.0968 -0.46646 -0.82846 B -0.9368 0. 0. N 0.73127 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 -1.241757 -1.170915 -0.012640 2 1 0 -1.241748 0.574514 1.020362 3 1 0 -1.241750 0.596406 -1.007721 4 1 0 1.096789 0.950708 0.010259 5 1 0 1.096802 -0.484234 0.818201 6 1 0 1.096800 -0.466463 -0.828462 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028205 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646763 0.000000 6 H 2.575008 3.157624 2.575003 1.646762 1.646759 7 B 1.210041 1.210041 1.210041 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018603 6 7 8 6 H 0.000000 7 B 2.244874 0.000000 8 N 1.018603 1.668064 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 -0.063908 1.078433 1.321386 2 1 0 -0.970992 -0.731430 1.198051 3 1 0 1.053544 -0.609559 1.196506 4 1 0 0.051450 -0.869376 -1.161222 5 1 0 -0.855849 0.501157 -1.059847 6 1 0 0.787934 0.600112 -1.061100 7 5 0 0.004688 -0.066023 0.934458 8 7 0 -0.003660 0.051540 -0.729437 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686267 17.4993017 17.4992912 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349890989 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= 30 RedAO= T EigKep= 1.05D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 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=990225. 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) = -83.1938274202 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 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=969141. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 7.00D-16 3.70D-09 XBig12= 1.36D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.00D-16 3.70D-09 XBig12= 7.74D-02 9.61D-02. 24 vectors produced by pass 2 Test12= 7.00D-16 3.70D-09 XBig12= 5.52D-05 3.18D-03. 24 vectors produced by pass 3 Test12= 7.00D-16 3.70D-09 XBig12= 3.23D-08 5.83D-05. 17 vectors produced by pass 4 Test12= 7.00D-16 3.70D-09 XBig12= 8.09D-12 8.69D-07. 3 vectors produced by pass 5 Test12= 7.00D-16 3.70D-09 XBig12= 2.96D-15 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 116 with 27 vectors. Isotropic polarizability for W= 0.000000 22.70 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40773 -6.66856 -0.95562 -0.55380 -0.55380 Alpha occ. eigenvalues -- -0.50558 -0.34534 -0.26594 -0.26594 Alpha virt. eigenvalues -- 0.02497 0.10220 0.10220 0.18675 0.22425 Alpha virt. eigenvalues -- 0.22425 0.25250 0.46481 0.46481 0.50384 Alpha virt. eigenvalues -- 0.69441 0.71497 0.71498 0.83122 0.85751 Alpha virt. eigenvalues -- 0.85751 0.91470 1.03916 1.07457 1.07457 Alpha virt. eigenvalues -- 1.50015 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.40773 -6.66856 -0.95562 -0.55380 -0.55380 1 1 H 1S -0.00018 -0.00142 0.00600 -0.00017 0.01946 2 2S -0.00126 0.00694 0.00589 -0.00017 0.02023 3 2 H 1S -0.00018 -0.00142 0.00600 -0.01677 -0.00988 4 2S -0.00126 0.00694 0.00589 -0.01744 -0.01027 5 3 H 1S -0.00018 -0.00142 0.00600 0.01694 -0.00959 6 2S -0.00126 0.00694 0.00589 0.01761 -0.00997 7 4 H 1S 0.00000 0.00024 0.13294 0.00243 -0.28349 8 2S 0.00316 0.00191 0.00004 0.00122 -0.14283 9 5 H 1S 0.00000 0.00024 0.13294 -0.24672 0.13965 10 2S 0.00316 0.00191 0.00004 -0.12430 0.07036 11 6 H 1S 0.00000 0.00024 0.13294 0.24430 0.14385 12 2S 0.00316 0.00191 0.00004 0.12308 0.07247 13 7 B 1S -0.00009 0.99501 -0.02650 0.00000 0.00000 14 2S -0.00066 0.03971 0.04052 0.00000 -0.00001 15 2PX 0.00000 -0.00001 -0.00019 0.04678 -0.00240 16 2PY 0.00006 0.00010 0.00264 0.00242 0.04666 17 2PZ -0.00078 -0.00138 -0.03736 -0.00006 0.00331 18 3S 0.00691 -0.03291 -0.01252 0.00000 0.00000 19 3PX -0.00001 0.00001 0.00005 -0.00623 0.00032 20 3PY 0.00014 -0.00008 -0.00071 -0.00032 -0.00621 21 3PZ -0.00193 0.00115 0.00999 0.00001 -0.00044 22 8 N 1S 0.99523 0.00006 -0.20428 0.00000 0.00000 23 2S 0.03215 0.00042 0.42806 0.00000 0.00000 24 2PX 0.00000 0.00000 -0.00041 0.49872 -0.02564 25 2PY 0.00007 0.00005 0.00573 0.02575 0.49748 26 2PZ -0.00092 -0.00069 -0.08108 -0.00068 0.03527 27 3S -0.02172 0.00012 0.46150 0.00000 0.00000 28 3PX 0.00000 0.00001 -0.00018 0.26148 -0.01344 29 3PY 0.00004 -0.00016 0.00246 0.01350 0.26083 30 3PZ -0.00051 0.00220 -0.03489 -0.00036 0.01849 6 7 8 9 10 O O O O V Eigenvalues -- -0.50558 -0.34534 -0.26594 -0.26594 0.02497 1 1 H 1S 0.09915 -0.14038 0.21500 -0.17586 0.01718 2 2S 0.07076 -0.13458 0.24678 -0.20186 -0.11131 3 2 H 1S 0.09915 -0.14038 -0.25980 -0.09827 0.01718 4 2S 0.07076 -0.13458 -0.29820 -0.11279 -0.11131 5 3 H 1S 0.09915 -0.14038 0.04480 0.27413 0.01718 6 2S 0.07076 -0.13458 0.05142 0.31464 -0.11130 7 4 H 1S -0.06240 -0.03868 0.05553 -0.04542 -0.07332 8 2S -0.02371 -0.04795 0.05587 -0.04570 -0.83935 9 5 H 1S -0.06238 -0.03868 0.01157 0.07080 -0.07332 10 2S -0.02370 -0.04795 0.01164 0.07124 -0.83935 11 6 H 1S -0.06238 -0.03868 -0.06710 -0.02538 -0.07332 12 2S -0.02370 -0.04795 -0.06751 -0.02554 -0.83935 13 7 B 1S -0.16136 0.09866 0.00000 0.00000 -0.01527 14 2S 0.25191 -0.16661 0.00000 0.00000 0.01078 15 2PX -0.00035 -0.00114 0.22228 0.30766 0.00054 16 2PY 0.00488 0.01608 0.30697 -0.22162 -0.00760 17 2PZ -0.06909 -0.22759 0.02058 -0.01720 0.10750 18 3S 0.14561 -0.21257 0.00001 0.00000 0.27137 19 3PX -0.00001 -0.00009 0.09021 0.12485 0.00091 20 3PY 0.00019 0.00127 0.12457 -0.08993 -0.01291 21 3PZ -0.00267 -0.01798 0.00835 -0.00698 0.18273 22 8 N 1S -0.01512 -0.05204 0.00000 0.00000 -0.12066 23 2S 0.02913 0.11401 0.00000 0.00000 0.20536 24 2PX 0.00196 0.00189 -0.04165 -0.05765 -0.00086 25 2PY -0.02769 -0.02655 -0.05753 0.04153 0.01213 26 2PZ 0.39205 0.37579 -0.00385 0.00322 -0.17169 27 3S 0.05266 0.25674 0.00000 0.00000 1.65031 28 3PX 0.00135 0.00155 -0.01059 -0.01466 -0.00165 29 3PY -0.01910 -0.02181 -0.01463 0.01056 0.02320 30 3PZ 0.27039 0.30874 -0.00098 0.00082 -0.32846 11 12 13 14 15 V V V V V Eigenvalues -- 0.10220 0.10220 0.18675 0.22425 0.22425 1 1 H 1S -0.00703 0.00265 -0.04605 -0.04255 0.09611 2 2S 0.02031 -0.00766 -0.32359 -0.78370 1.77009 3 2 H 1S 0.00122 -0.00742 -0.04605 0.10451 -0.01121 4 2S -0.00353 0.02141 -0.32363 1.92478 -0.20642 5 3 H 1S 0.00581 0.00477 -0.04605 -0.06196 -0.08490 6 2S -0.01678 -0.01375 -0.32354 -1.14116 -1.56378 7 4 H 1S 0.13665 -0.05153 0.04489 0.02432 -0.05494 8 2S 1.48190 -0.55877 0.43116 0.04763 -0.10755 9 5 H 1S -0.11295 -0.09258 0.04488 0.03542 0.04853 10 2S -1.22487 -1.00399 0.43118 0.06933 0.09501 11 6 H 1S -0.02370 0.14411 0.04489 -0.05974 0.00641 12 2S -0.25704 1.56275 0.43119 -0.11694 0.01255 13 7 B 1S 0.00000 0.00000 0.03418 0.00000 0.00000 14 2S 0.00000 0.00000 -0.01992 -0.00001 0.00000 15 2PX -0.01318 -0.02947 0.00183 0.27879 0.14398 16 2PY 0.02939 -0.01316 -0.02589 0.14372 -0.27805 17 2PZ 0.00215 -0.00078 0.36648 0.00877 -0.02036 18 3S -0.00001 0.00001 -0.19583 0.00006 0.00007 19 3PX 0.05520 0.12346 0.00698 1.71108 0.88364 20 3PY -0.12314 0.05512 -0.09903 0.88207 -1.70653 21 3PZ -0.00897 0.00327 1.40149 0.05378 -0.12500 22 8 N 1S 0.00000 0.00000 -0.02510 0.00000 0.00000 23 2S 0.00000 0.00000 0.04739 0.00000 0.00000 24 2PX -0.17142 -0.38335 0.00164 -0.00678 -0.00350 25 2PY 0.38234 -0.17114 -0.02314 -0.00350 0.00676 26 2PZ 0.02787 -0.01017 0.32742 -0.00021 0.00050 27 3S 0.00002 -0.00001 0.20922 0.00000 -0.00001 28 3PX -0.41363 -0.92498 0.00415 -0.15878 -0.08200 29 3PY 0.92254 -0.41293 -0.05847 -0.08185 0.15836 30 3PZ 0.06725 -0.02454 0.82750 -0.00498 0.01160 16 17 18 19 20 V V V V V Eigenvalues -- 0.25250 0.46481 0.46481 0.50384 0.69441 1 1 H 1S 0.00484 -0.16875 0.18887 -0.09341 -0.26779 2 2S -1.39291 -0.11096 0.12421 -0.02495 -0.54452 3 2 H 1S 0.00484 0.24794 0.05171 -0.09341 -0.26780 4 2S -1.39291 0.16302 0.03400 -0.02493 -0.54449 5 3 H 1S 0.00484 -0.07919 -0.24057 -0.09341 -0.26779 6 2S -1.39285 -0.05206 -0.15819 -0.02493 -0.54452 7 4 H 1S -0.00578 0.09480 -0.10611 -0.11089 0.14846 8 2S -0.05869 0.11801 -0.13207 0.12274 0.07513 9 5 H 1S -0.00578 0.04449 0.13515 -0.11088 0.14846 10 2S -0.05871 0.05538 0.16823 0.12272 0.07514 11 6 H 1S -0.00578 -0.13929 -0.02905 -0.11088 0.14850 12 2S -0.05870 -0.17338 -0.03616 0.12272 0.07515 13 7 B 1S -0.20557 0.00000 0.00000 -0.01733 -0.09041 14 2S 0.35546 -0.00001 0.00000 0.15498 -1.28871 15 2PX -0.00009 -0.73032 -0.73578 -0.00597 0.00068 16 2PY 0.00115 -0.73422 0.72825 0.08422 -0.00963 17 2PZ -0.01624 -0.04821 0.05513 -1.19206 0.13631 18 3S 3.20885 0.00000 -0.00001 -0.06172 2.51837 19 3PX -0.00041 1.03190 1.03962 0.00652 0.00087 20 3PY 0.00528 1.03741 -1.02900 -0.09194 -0.01186 21 3PZ -0.07445 0.06813 -0.07791 1.30147 0.16801 22 8 N 1S 0.04231 0.00000 0.00000 0.01804 0.02772 23 2S -0.08340 0.00000 0.00000 -0.19468 -0.02503 24 2PX -0.00047 0.04001 0.04031 -0.00052 -0.00356 25 2PY 0.00658 0.04022 -0.03989 0.00732 0.05049 26 2PZ -0.09308 0.00264 -0.00302 -0.10360 -0.71454 27 3S -0.56294 0.00000 0.00000 0.48433 -0.58923 28 3PX -0.00280 -0.01416 -0.01428 -0.00072 0.00452 29 3PY 0.03942 -0.01423 0.01412 0.01020 -0.06446 30 3PZ -0.55787 -0.00094 0.00107 -0.14439 0.91179 21 22 23 24 25 V V V V V Eigenvalues -- 0.71497 0.71498 0.83122 0.85751 0.85751 1 1 H 1S -0.02113 -0.17338 -0.22346 -0.04760 0.00112 2 2S 0.08342 0.68495 -0.46642 -0.15384 0.00361 3 2 H 1S 0.16070 0.06839 -0.22346 0.02286 -0.04180 4 2S -0.63493 -0.27024 -0.46642 0.07386 -0.13508 5 3 H 1S -0.13960 0.10498 -0.22346 0.02480 0.04068 6 2S 0.55146 -0.41476 -0.46642 0.08011 0.13145 7 4 H 1S 0.09156 0.75167 -0.64364 -0.80527 0.01891 8 2S 0.01375 0.11281 0.01030 1.53801 -0.03612 9 5 H 1S 0.60519 -0.45513 -0.64356 0.41908 0.68797 10 2S 0.09084 -0.06832 0.01013 -0.80026 -1.31389 11 6 H 1S -0.69674 -0.29654 -0.64355 0.38633 -0.70689 12 2S -0.10458 -0.04451 0.01012 -0.73771 1.35000 13 7 B 1S 0.00000 0.00000 -0.05316 0.00000 0.00000 14 2S -0.00004 -0.00003 -0.93914 0.00009 -0.00001 15 2PX 0.19361 -0.03546 0.00078 0.01029 0.12310 16 2PY 0.03544 0.19313 -0.01103 -0.12279 0.01031 17 2PZ 0.00154 0.01381 0.15601 -0.00874 0.00011 18 3S 0.00009 0.00008 2.89280 -0.00027 0.00003 19 3PX -1.06642 0.19531 -0.00287 -0.02545 -0.30447 20 3PY -0.19521 -1.06373 0.04037 0.30371 -0.02550 21 3PZ -0.00844 -0.07614 -0.57131 0.02164 -0.00028 22 8 N 1S 0.00000 0.00000 -0.06973 0.00000 0.00000 23 2S 0.00000 -0.00001 0.41884 -0.00002 0.00000 24 2PX -0.56024 0.10260 0.00100 0.07309 0.87432 25 2PY -0.10255 -0.55881 -0.01417 -0.87213 0.07322 26 2PZ -0.00446 -0.04001 0.19967 -0.06200 0.00079 27 3S -0.00003 0.00000 -0.50342 0.00002 0.00001 28 3PX 1.64755 -0.30174 -0.00591 -0.08856 -1.05932 29 3PY 0.30157 1.64336 0.08335 1.05666 -0.08871 30 3PZ 0.01308 0.11761 -1.17858 0.07520 -0.00097 26 27 28 29 30 V V V V V Eigenvalues -- 0.91470 1.03916 1.07457 1.07457 1.50015 1 1 H 1S -0.10692 0.66599 0.61333 0.90962 0.20333 2 2S -0.75892 -1.54486 -0.90017 -1.33502 0.40482 3 2 H 1S -0.10692 0.66599 -1.09442 0.07633 0.20334 4 2S -0.75894 -1.54486 1.60624 -0.11202 0.40481 5 3 H 1S -0.10692 0.66596 0.48111 -0.98598 0.20334 6 2S -0.75894 -1.54482 -0.70612 1.44710 0.40481 7 4 H 1S 0.30110 -0.02502 0.09112 0.13514 -0.50571 8 2S -1.01054 0.13765 0.13848 0.20539 -0.22006 9 5 H 1S 0.30111 -0.02502 0.07148 -0.14648 -0.50570 10 2S -1.01056 0.13764 0.10863 -0.22264 -0.22007 11 6 H 1S 0.30112 -0.02502 -0.16259 0.01134 -0.50570 12 2S -1.01058 0.13765 -0.24712 0.01723 -0.22007 13 7 B 1S -0.06955 0.02979 0.00000 0.00000 0.09494 14 2S -1.43205 -1.62153 -0.00002 0.00002 0.34663 15 2PX -0.00010 -0.00152 -0.55187 0.42229 0.00201 16 2PY 0.00134 0.02159 -0.42144 -0.55036 -0.02837 17 2PZ -0.01893 -0.30566 -0.02701 -0.04100 0.40159 18 3S 4.16287 4.10343 0.00004 -0.00005 -2.80277 19 3PX -0.00349 0.00158 0.77887 -0.59599 0.00365 20 3PY 0.04910 -0.02246 0.59480 0.77674 -0.05143 21 3PZ -0.69516 0.31797 0.03812 0.05787 0.72794 22 8 N 1S 0.05571 -0.00666 0.00000 0.00000 -0.04129 23 2S -0.82768 0.37159 0.00000 -0.00001 -1.85293 24 2PX 0.00335 -0.00035 -0.11024 0.08436 -0.00162 25 2PY -0.04732 0.00493 -0.08419 -0.10994 0.02281 26 2PZ 0.66964 -0.06984 -0.00540 -0.00819 -0.32278 27 3S 1.02883 -1.06810 0.00000 0.00003 4.15334 28 3PX -0.00857 -0.00033 0.37854 -0.28966 0.00438 29 3PY 0.12077 0.00454 0.28907 0.37750 -0.06159 30 3PZ -1.70933 -0.06433 0.01852 0.02812 0.87161 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21422 2 2S 0.22977 0.25051 3 2 H 1S -0.01838 -0.03708 0.21422 4 2S -0.03708 -0.05565 0.22977 0.25051 5 3 H 1S -0.01838 -0.03709 -0.01838 -0.03708 0.21422 6 2S -0.03709 -0.05565 -0.03708 -0.05565 0.22977 7 4 H 1S 0.02890 0.03742 -0.01433 -0.01399 -0.01433 8 2S 0.04329 0.04981 -0.00851 -0.01055 -0.00851 9 5 H 1S -0.01432 -0.01399 -0.01433 -0.01399 0.02890 10 2S -0.00851 -0.01055 -0.00851 -0.01055 0.04330 11 6 H 1S -0.01433 -0.01399 0.02890 0.03743 -0.01433 12 2S -0.00851 -0.01055 0.04330 0.04982 -0.00851 13 7 B 1S -0.06284 -0.03588 -0.06284 -0.03588 -0.06284 14 2S 0.09710 0.08152 0.09711 0.08153 0.09710 15 2PX -0.01249 -0.01435 -0.17724 -0.20330 0.19047 16 2PY 0.20825 0.23926 -0.12047 -0.13773 -0.09833 17 2PZ 0.06478 0.06826 0.04238 0.04257 0.04210 18 3S 0.08850 0.07720 0.08849 0.07719 0.08850 19 3PX -0.00508 -0.00584 -0.07118 -0.08173 0.07634 20 3PY 0.08463 0.09722 -0.04725 -0.05419 -0.03836 21 3PZ 0.01066 0.01152 0.00168 0.00121 0.00157 22 8 N 1S 0.00880 0.00696 0.00880 0.00696 0.00880 23 2S -0.02111 -0.02159 -0.02111 -0.02160 -0.02111 24 2PX 0.00106 0.00127 0.01661 0.02075 -0.01810 25 2PY -0.01795 -0.02174 0.01307 0.01712 0.01098 26 2PZ -0.03016 -0.04840 -0.02804 -0.04575 -0.02802 27 3S -0.05610 -0.05616 -0.05609 -0.05616 -0.05610 28 3PX -0.00018 -0.00017 -0.00029 0.00056 -0.00004 29 3PY 0.00251 0.00226 0.00229 0.00371 0.00230 30 3PZ -0.03348 -0.04528 -0.03350 -0.04518 -0.03350 6 7 8 9 10 6 2S 0.25051 7 4 H 1S -0.01399 0.21716 8 2S -0.01055 0.09802 0.05697 9 5 H 1S 0.03743 -0.03940 -0.03899 0.21716 10 2S 0.04982 -0.03899 -0.01986 0.09802 0.05697 11 6 H 1S -0.01399 -0.03940 -0.03899 -0.03940 -0.03899 12 2S -0.01055 -0.03899 -0.01986 -0.03899 -0.01986 13 7 B 1S -0.03588 0.00593 0.00198 0.00593 0.00198 14 2S 0.08152 -0.00775 0.00419 -0.00775 0.00419 15 2PX 0.21842 -0.00159 -0.00235 0.02504 0.03717 16 2PY -0.11235 0.02663 0.03946 -0.01359 -0.02024 17 2PZ 0.04224 0.01826 0.02801 0.01529 0.02360 18 3S 0.07720 -0.00507 0.01340 -0.00507 0.01340 19 3PX 0.08764 -0.00151 -0.00143 0.02295 0.02149 20 3PY -0.04399 0.02522 0.02378 -0.01174 -0.01084 21 3PZ 0.00108 0.00619 0.00354 0.00346 0.00098 22 8 N 1S 0.00696 -0.04840 0.01199 -0.04840 0.01199 23 2S -0.02160 0.10136 -0.01207 0.10136 -0.01207 24 2PX -0.02272 0.01707 0.00888 -0.26288 -0.13705 25 2PY 0.01450 -0.28507 -0.14841 0.13782 0.07204 26 2PZ -0.04572 -0.12027 -0.06544 -0.08899 -0.04914 27 3S -0.05616 0.09627 -0.02722 0.09627 -0.02722 28 3PX -0.00107 0.00871 0.00442 -0.13544 -0.06945 29 3PY 0.00361 -0.14568 -0.07408 0.07207 0.03751 30 3PZ -0.04518 -0.07757 -0.04789 -0.06146 -0.03964 11 12 13 14 15 11 6 H 1S 0.21716 12 2S 0.09802 0.05697 13 7 B 1S 0.00593 0.00198 2.05303 14 2S -0.00775 0.00419 -0.03729 0.18888 15 2PX -0.02320 -0.03443 -0.00012 0.00019 0.29252 16 2PY -0.01649 -0.02455 0.00165 -0.00268 0.00006 17 2PZ 0.01533 0.02365 -0.02338 0.03789 -0.00088 18 3S -0.00507 0.01340 -0.15376 0.14056 0.00039 19 3PX -0.02137 -0.02003 -0.00001 0.00003 0.11634 20 3PY -0.01441 -0.01334 0.00006 -0.00039 0.00004 21 3PZ 0.00349 0.00101 -0.00092 0.00555 -0.00054 22 8 N 1S -0.04840 0.01199 0.00537 -0.00814 0.00020 23 2S 0.10136 -0.01207 -0.00875 0.01137 -0.00044 24 2PX 0.24431 0.12734 -0.00025 0.00033 -0.00722 25 2PY 0.16835 0.08795 0.00349 -0.00464 0.00007 26 2PZ -0.08938 -0.04934 -0.04944 0.06567 -0.00106 27 3S 0.09627 -0.02722 0.00946 -0.02158 -0.00080 28 3PX 0.12572 0.06438 -0.00010 0.00015 0.01079 29 3PY 0.08779 0.04556 0.00142 -0.00217 0.00007 30 3PZ -0.06166 -0.03974 -0.02010 0.03070 -0.00093 16 17 18 19 20 16 2PY 0.29165 17 2PZ 0.01237 0.11739 18 3S -0.00548 0.07765 0.13535 19 3PX 0.00004 -0.00054 0.00004 0.04753 20 3PY 0.11580 0.00763 -0.00046 0.00002 0.04729 21 3PZ 0.00762 0.00839 0.00651 -0.00023 0.00328 22 8 N 1S -0.00279 0.03948 0.03659 -0.00003 0.00042 23 2S 0.00622 -0.08796 -0.05029 0.00002 -0.00030 24 2PX 0.00007 -0.00106 -0.00022 -0.02814 0.00000 25 2PY -0.00827 0.01498 0.00307 0.00000 -0.02808 26 2PZ 0.01498 -0.21920 -0.04352 0.00006 -0.00076 27 3S 0.01120 -0.15859 -0.10568 0.00000 0.00001 28 3PX 0.00007 -0.00093 -0.00026 -0.00884 0.00000 29 3PY 0.00987 0.01314 0.00366 0.00000 -0.00886 30 3PZ 0.01314 -0.17524 -0.05179 -0.00002 0.00031 21 22 23 24 25 21 3PZ 0.00111 22 8 N 1S -0.00596 2.07030 23 2S 0.00418 -0.12364 0.39624 24 2PX 0.00005 -0.00010 0.00020 0.50889 25 2PY -0.00076 0.00139 -0.00276 -0.00003 0.50937 26 2PZ -0.01737 -0.01967 0.03905 0.00048 -0.00683 27 3S -0.00021 -0.26011 0.45532 0.00080 -0.01126 28 3PX -0.00002 -0.00014 0.00028 0.26409 -0.00007 29 3PY 0.00031 0.00191 -0.00397 -0.00007 0.26501 30 3PZ -0.01328 -0.02706 0.05625 0.00094 -0.01321 26 27 28 29 30 26 2PZ 0.60554 27 3S 0.15946 0.56429 28 3PX 0.00094 0.00078 0.13777 29 3PY -0.01321 -0.01094 -0.00007 0.13877 30 3PZ 0.45103 0.15483 0.00101 -0.01429 0.33999 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21422 2 2S 0.15125 0.25051 3 2 H 1S -0.00011 -0.00356 0.21422 4 2S -0.00356 -0.01702 0.15125 0.25051 5 3 H 1S -0.00011 -0.00356 -0.00011 -0.00356 0.21422 6 2S -0.00356 -0.01702 -0.00356 -0.01702 0.15125 7 4 H 1S 0.00000 0.00023 0.00000 -0.00041 0.00000 8 2S 0.00027 0.00282 -0.00025 -0.00156 -0.00025 9 5 H 1S 0.00000 -0.00041 0.00000 -0.00041 0.00000 10 2S -0.00025 -0.00156 -0.00025 -0.00156 0.00027 11 6 H 1S 0.00000 -0.00041 0.00000 0.00023 0.00000 12 2S -0.00025 -0.00156 0.00027 0.00282 -0.00025 13 7 B 1S -0.00172 -0.00377 -0.00172 -0.00377 -0.00172 14 2S 0.02634 0.04216 0.02634 0.04216 0.02634 15 2PX 0.00028 0.00029 0.05611 0.05927 0.06482 16 2PY 0.07733 0.08182 0.02601 0.02738 0.01734 17 2PZ 0.00813 0.00789 0.00362 0.00335 0.00358 18 3S 0.02946 0.05269 0.02946 0.05269 0.02946 19 3PX 0.00013 0.00021 0.02635 0.04101 0.03038 20 3PY 0.03675 0.05721 0.01193 0.01854 0.00791 21 3PZ 0.00157 0.00229 0.00017 0.00016 0.00016 22 8 N 1S 0.00000 0.00005 0.00000 0.00005 0.00000 23 2S -0.00003 -0.00125 -0.00003 -0.00125 -0.00003 24 2PX 0.00000 0.00000 -0.00002 -0.00050 -0.00002 25 2PY -0.00002 -0.00055 -0.00001 -0.00033 -0.00001 26 2PZ -0.00008 -0.00247 -0.00007 -0.00219 -0.00007 27 3S -0.00196 -0.00990 -0.00196 -0.00990 -0.00196 28 3PX 0.00000 0.00000 0.00001 -0.00007 0.00000 29 3PY 0.00012 0.00031 -0.00008 -0.00039 -0.00007 30 3PZ -0.00318 -0.01230 -0.00299 -0.01154 -0.00299 6 7 8 9 10 6 2S 0.25051 7 4 H 1S -0.00041 0.21716 8 2S -0.00156 0.06453 0.05697 9 5 H 1S 0.00023 -0.00124 -0.00720 0.21716 10 2S 0.00282 -0.00720 -0.00910 0.06453 0.05697 11 6 H 1S -0.00041 -0.00124 -0.00720 -0.00124 -0.00720 12 2S -0.00156 -0.00720 -0.00910 -0.00720 -0.00910 13 7 B 1S -0.00377 0.00000 0.00003 0.00000 0.00003 14 2S 0.04216 -0.00011 0.00054 -0.00011 0.00054 15 2PX 0.06845 0.00000 -0.00001 -0.00030 -0.00221 16 2PY 0.01825 -0.00030 -0.00219 -0.00011 -0.00079 17 2PZ 0.00331 -0.00053 -0.00405 -0.00042 -0.00325 18 3S 0.05269 -0.00043 0.00370 -0.00043 0.00370 19 3PX 0.04727 -0.00001 -0.00001 -0.00190 -0.00384 20 3PY 0.01230 -0.00195 -0.00397 -0.00064 -0.00128 21 3PZ 0.00014 -0.00125 -0.00154 -0.00066 -0.00041 22 8 N 1S 0.00005 -0.00164 0.00095 -0.00164 0.00095 23 2S -0.00125 0.02613 -0.00510 0.02613 -0.00510 24 2PX -0.00060 0.00030 0.00009 0.07124 0.02234 25 2PY -0.00024 0.08348 0.02615 0.01971 0.00620 26 2PZ -0.00219 0.01651 0.00541 0.00935 0.00311 27 3S -0.00990 0.03901 -0.01911 0.03901 -0.01911 28 3PX -0.00015 0.00026 0.00013 0.06270 0.03125 29 3PY -0.00032 0.07287 0.03602 0.01760 0.00890 30 3PZ -0.01153 0.01819 0.01092 0.01103 0.00692 11 12 13 14 15 11 6 H 1S 0.21716 12 2S 0.06453 0.05697 13 7 B 1S 0.00000 0.00003 2.05303 14 2S -0.00011 0.00054 -0.00831 0.18888 15 2PX -0.00025 -0.00186 0.00000 0.00000 0.29252 16 2PY -0.00015 -0.00113 0.00000 0.00000 0.00000 17 2PZ -0.00042 -0.00326 0.00000 0.00000 0.00000 18 3S -0.00043 0.00370 -0.03055 0.11916 0.00000 19 3PX -0.00161 -0.00326 0.00000 0.00000 0.07255 20 3PY -0.00092 -0.00185 0.00000 0.00000 0.00000 21 3PZ -0.00067 -0.00042 0.00000 0.00000 0.00000 22 8 N 1S -0.00164 0.00095 0.00000 -0.00008 0.00000 23 2S 0.02613 -0.00510 -0.00001 0.00108 0.00000 24 2PX 0.06150 0.01928 0.00000 0.00000 -0.00033 25 2PY 0.02937 0.00923 0.00000 0.00004 0.00000 26 2PZ 0.00943 0.00313 -0.00021 0.00802 0.00000 27 3S 0.03901 -0.01911 0.00037 -0.00578 0.00000 28 3PX 0.05406 0.02691 0.00000 0.00000 0.00221 29 3PY 0.02616 0.01320 -0.00001 0.00007 0.00000 30 3PZ 0.01111 0.00696 -0.00213 0.01458 0.00000 16 17 18 19 20 16 2PY 0.29165 17 2PZ 0.00000 0.11739 18 3S 0.00000 0.00000 0.13535 19 3PX 0.00000 0.00000 0.00000 0.04753 20 3PY 0.07222 0.00000 0.00000 0.00000 0.04729 21 3PZ 0.00000 0.00523 0.00000 0.00000 0.00000 22 8 N 1S 0.00000 -0.00088 0.00127 0.00000 0.00000 23 2S 0.00007 0.01494 -0.01051 0.00000 -0.00001 24 2PX 0.00000 0.00000 0.00000 -0.00317 0.00000 25 2PY -0.00037 0.00025 -0.00003 0.00000 -0.00313 26 2PZ 0.00025 0.04193 -0.00548 0.00000 -0.00001 27 3S 0.00023 0.04701 -0.04574 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 -0.00370 0.00000 29 3PY 0.00199 0.00052 -0.00012 0.00000 -0.00368 30 3PZ 0.00052 0.06259 -0.02429 0.00000 0.00001 21 22 23 24 25 21 3PZ 0.00111 22 8 N 1S 0.00045 2.07030 23 2S -0.00166 -0.02747 0.39624 24 2PX 0.00000 0.00000 0.00000 0.50889 25 2PY -0.00001 0.00000 0.00000 0.00000 0.50937 26 2PZ 0.00230 0.00000 0.00000 0.00000 0.00000 27 3S 0.00013 -0.04470 0.35310 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.13714 0.00000 29 3PY 0.00001 0.00000 0.00000 0.00000 0.13762 30 3PZ 0.00316 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PZ 0.60554 27 3S 0.00000 0.56429 28 3PX 0.00000 0.00000 0.13777 29 3PY 0.00000 0.00000 0.00000 0.13877 30 3PZ 0.23422 0.00000 0.00000 0.00000 0.33999 Gross orbital populations: 1 1 1 H 1S 0.53102 2 2S 0.57439 3 2 H 1S 0.53102 4 2S 0.57439 5 3 H 1S 0.53102 6 2S 0.57439 7 4 H 1S 0.51475 8 2S 0.13631 9 5 H 1S 0.51475 10 2S 0.13631 11 6 H 1S 0.51475 12 2S 0.13631 13 7 B 1S 1.99579 14 2S 0.52447 15 2PX 0.61154 16 2PY 0.61003 17 2PZ 0.30694 18 3S 0.39531 19 3PX 0.24793 20 3PY 0.24674 21 3PZ 0.01026 22 8 N 1S 1.99696 23 2S 0.78504 24 2PX 0.81615 25 2PY 0.81670 26 2PZ 0.92643 27 3S 0.89303 28 3PX 0.44851 29 3PY 0.44951 30 3PZ 0.64925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.767238 -0.024246 -0.024249 0.003328 -0.002235 -0.002235 2 H -0.024246 0.767237 -0.024247 -0.002235 -0.002235 0.003328 3 H -0.024249 -0.024247 0.767238 -0.002235 0.003328 -0.002235 4 H 0.003328 -0.002235 -0.002235 0.403190 -0.024740 -0.024740 5 H -0.002235 -0.002235 0.003328 -0.024740 0.403190 -0.024740 6 H -0.002235 0.003328 -0.002235 -0.024740 -0.024740 0.403189 7 B 0.419071 0.419069 0.419070 -0.012080 -0.012081 -0.012081 8 N -0.031260 -0.031259 -0.031260 0.310573 0.310574 0.310574 7 8 1 H 0.419071 -0.031260 2 H 0.419069 -0.031259 3 H 0.419070 -0.031260 4 H -0.012080 0.310573 5 H -0.012081 0.310574 6 H -0.012081 0.310574 7 B 3.635345 0.092681 8 N 0.092681 6.850975 Mulliken charges: 1 1 H -0.105410 2 H -0.105411 3 H -0.105409 4 H 0.348940 5 H 0.348940 6 H 0.348941 7 B 0.051005 8 N -0.781597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.265225 8 N 0.265225 APT charges: 1 1 H -0.237981 2 H -0.238005 3 H -0.238010 4 H 0.196108 5 H 0.196117 6 H 0.196116 7 B 0.538922 8 N -0.413267 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.175073 8 N 0.175073 Electronic spatial extent (au): = 118.1501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0289 Y= 0.4074 Z= -5.7657 Tot= 5.7802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7180 YY= -15.7198 ZZ= -16.0852 XY= 0.0001 XZ= -0.0019 YZ= 0.0259 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1230 YY= 0.1212 ZZ= -0.2442 XY= 0.0001 XZ= -0.0019 YZ= 0.0259 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4133 YYY= 0.1555 ZZZ= -18.7613 XYY= 0.2484 XXY= 2.1699 XXZ= -8.0933 XZZ= -0.0115 YZZ= 0.1577 YYZ= -8.2912 XYZ= 0.0104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4842 YYYY= -35.0118 ZZZZ= -106.3657 XXXY= -0.0035 XXXZ= -0.0766 YYYX= 0.0383 YYYZ= 3.1406 ZZZX= -0.1786 ZZZY= 2.5191 XXYY= -11.4742 XXZZ= -23.6962 YYZZ= -23.5859 XXYZ= 0.2749 YYXZ= -0.1662 ZZXY= -0.0052 N-N= 4.043498909892D+01 E-N=-2.732125601791D+02 KE= 8.269804550399D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.407734 22.050942 2 O -6.668563 10.847313 3 O -0.955616 1.854475 4 O -0.553803 1.353269 5 O -0.553802 1.353267 6 O -0.505579 1.225916 7 O -0.345343 1.218004 8 O -0.265939 0.722918 9 O -0.265938 0.722918 10 V 0.024970 1.026771 11 V 0.102202 1.062458 12 V 0.102203 1.062454 13 V 0.186751 1.064334 14 V 0.224252 0.661009 15 V 0.224254 0.661014 16 V 0.252501 1.255684 17 V 0.464811 1.406419 18 V 0.464813 1.406415 19 V 0.503839 1.769992 20 V 0.694414 2.084646 21 V 0.714974 1.903721 22 V 0.714978 1.903721 23 V 0.831223 2.355468 24 V 0.857509 3.137828 25 V 0.857511 3.137838 26 V 0.914700 2.807318 27 V 1.039156 2.456933 28 V 1.074573 2.437971 29 V 1.074574 2.437972 30 V 1.500151 3.055626 Total kinetic energy from orbitals= 8.269804550399D+01 Exact polarizability: 23.557 0.001 23.543 -0.013 0.181 20.999 Approx polarizability: 29.453 0.002 29.421 -0.032 0.452 23.053 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 Frequency Storage needed: 2930 in NPA, 3763 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05507 0.04384 2 H 1 S Ryd( 2S) 0.00019 0.79585 3 H 2 S Val( 1S) 1.05507 0.04384 4 H 2 S Ryd( 2S) 0.00019 0.79585 5 H 3 S Val( 1S) 1.05507 0.04384 6 H 3 S Ryd( 2S) 0.00019 0.79585 7 H 4 S Val( 1S) 0.56163 0.09613 8 H 4 S Ryd( 2S) 0.00158 0.54459 9 H 5 S Val( 1S) 0.56163 0.09613 10 H 5 S Ryd( 2S) 0.00158 0.54458 11 H 6 S Val( 1S) 0.56163 0.09613 12 H 6 S Ryd( 2S) 0.00158 0.54458 13 B 7 S Cor( 1S) 1.99937 -6.58347 14 B 7 S Val( 2S) 0.84654 0.05062 15 B 7 S Ryd( 3S) 0.00025 0.79765 16 B 7 px Val( 2p) 0.96215 0.11172 17 B 7 px Ryd( 3p) 0.00110 0.44971 18 B 7 py Val( 2p) 0.95941 0.11164 19 B 7 py Ryd( 3p) 0.00111 0.44989 20 B 7 pz Val( 2p) 0.41212 0.09469 21 B 7 pz Ryd( 3p) 0.00149 0.48594 22 N 8 S Cor( 1S) 1.99956 -14.25506 23 N 8 S Val( 2S) 1.43386 -0.67127 24 N 8 S Ryd( 3S) 0.00071 1.39049 25 N 8 px Val( 2p) 1.44469 -0.28663 26 N 8 px Ryd( 3p) 0.00050 0.75880 27 N 8 py Val( 2p) 1.44562 -0.28674 28 N 8 py Ryd( 3p) 0.00051 0.75898 29 N 8 pz Val( 2p) 1.63181 -0.30993 30 N 8 pz Ryd( 3p) 0.00378 0.79383 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05526 0.00000 1.05507 0.00019 1.05526 H 2 -0.05526 0.00000 1.05507 0.00019 1.05526 H 3 -0.05526 0.00000 1.05507 0.00019 1.05526 H 4 0.43679 0.00000 0.56163 0.00158 0.56321 H 5 0.43679 0.00000 0.56163 0.00158 0.56321 H 6 0.43679 0.00000 0.56163 0.00158 0.56321 B 7 -0.18355 1.99937 3.18022 0.00396 5.18355 N 8 -0.96103 1.99956 5.95598 0.00549 7.96103 ======================================================================= * Total * 0.00000 3.99894 13.98629 0.01477 18.00000 Natural Population -------------------------------------------------------- Core 3.99894 ( 99.9734% of 4) Valence 13.98629 ( 99.9021% of 14) Natural Minimal Basis 17.98523 ( 99.9180% of 18) Natural Rydberg Basis 0.01477 ( 0.0820% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.33) 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 17.95548 0.04452 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99893 ( 99.973% of 4) Valence Lewis 13.95655 ( 99.690% of 14) ================== ============================ Total Lewis 17.95548 ( 99.753% of 18) ----------------------------------------------------- Valence non-Lewis 0.03594 ( 0.200% of 18) Rydberg non-Lewis 0.00858 ( 0.048% of 18) ================== ============================ Total non-Lewis 0.04452 ( 0.247% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99121) BD ( 1) H 1 - B 7 ( 52.94%) 0.7276* H 1 s(100.00%) 1.0000 0.0001 ( 47.06%) 0.6860* B 7 s( 28.23%)p 2.54( 71.77%) 0.0000 0.5313 -0.0030 -0.0478 0.0006 0.7971 -0.0093 0.2825 0.0165 2. (1.99121) BD ( 1) H 2 - B 7 ( 52.94%) 0.7276* H 2 s(100.00%) 1.0000 0.0001 ( 47.06%) 0.6860* B 7 s( 28.23%)p 2.54( 71.77%) 0.0000 0.5313 -0.0030 -0.6802 0.0068 -0.4648 0.0032 0.1965 0.0173 3. (1.99120) BD ( 1) H 3 - B 7 ( 52.94%) 0.7276* H 3 s(100.00%) 1.0000 0.0001 ( 47.06%) 0.6860* B 7 s( 28.23%)p 2.54( 71.77%) 0.0000 0.5313 -0.0030 0.7314 -0.0072 -0.3799 0.0024 0.1954 0.0173 4. (1.99644) BD ( 1) H 4 - N 8 ( 27.84%) 0.5276* H 4 s(100.00%) -1.0000 0.0014 ( 72.16%) 0.8495* N 8 s( 21.52%)p 3.65( 78.48%) 0.0000 -0.4639 -0.0063 -0.0472 -0.0009 0.7886 0.0144 0.4005 0.0066 5. (1.99644) BD ( 1) H 5 - N 8 ( 27.84%) 0.5276* H 5 s(100.00%) -1.0000 0.0014 ( 72.16%) 0.8495* N 8 s( 21.52%)p 3.65( 78.48%) 0.0000 -0.4639 -0.0063 0.7319 0.0133 -0.3882 -0.0070 0.3134 0.0050 6. (1.99644) BD ( 1) H 6 - N 8 ( 27.84%) 0.5276* H 6 s(100.00%) 1.0000 -0.0014 ( 72.16%) 0.8495* N 8 s( 21.52%)p 3.65( 78.48%) 0.0000 0.4639 0.0063 0.6795 0.0124 0.4731 0.0086 -0.3145 -0.0050 7. (1.99361) BD ( 1) B 7 - N 8 ( 18.17%) 0.4263* B 7 s( 15.35%)p 5.51( 84.65%) 0.0001 0.3911 0.0230 -0.0046 -0.0002 0.0648 0.0022 -0.9172 -0.0314 ( 81.83%) 0.9046* N 8 s( 35.34%)p 1.83( 64.66%) 0.0001 0.5944 -0.0124 0.0040 -0.0002 -0.0566 0.0032 0.8008 -0.0453 8. (1.99937) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 9. (1.99956) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 10. (0.00019) RY*( 1) H 1 s(100.00%) -0.0001 1.0000 11. (0.00019) RY*( 1) H 2 s(100.00%) -0.0001 1.0000 12. (0.00019) RY*( 1) H 3 s(100.00%) -0.0001 1.0000 13. (0.00158) RY*( 1) H 4 s(100.00%) 0.0014 1.0000 14. (0.00158) RY*( 1) H 5 s(100.00%) 0.0014 1.0000 15. (0.00158) RY*( 1) H 6 s(100.00%) 0.0014 1.0000 16. (0.00103) RY*( 1) B 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0099 0.9999 0.0000 0.0004 -0.0001 -0.0050 17. (0.00103) RY*( 2) B 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.9975 0.0007 0.0704 18. (0.00058) RY*( 3) B 7 s( 0.10%)p99.99( 99.90%) 0.0000 0.0148 0.0285 0.0002 -0.0050 -0.0029 0.0703 0.0411 -0.9961 19. (0.00004) RY*( 4) B 7 s( 99.87%)p 0.00( 0.13%) 20. (0.00053) RY*( 1) N 8 s( 46.43%)p 1.15( 53.57%) 0.0000 0.0245 0.6809 0.0002 0.0037 -0.0024 -0.0515 0.0337 0.7293 21. (0.00002) RY*( 2) N 8 s( 53.67%)p 0.86( 46.33%) 22. (0.00001) RY*( 3) N 8 s( 0.00%)p 1.00(100.00%) 23. (0.00001) RY*( 4) N 8 s( 0.00%)p 1.00(100.00%) 24. (0.00218) BD*( 1) H 1 - B 7 ( 47.06%) 0.6860* H 1 s(100.00%) -1.0000 -0.0001 ( 52.94%) -0.7276* B 7 s( 28.23%)p 2.54( 71.77%) 0.0000 -0.5313 0.0030 0.0478 -0.0006 -0.7971 0.0093 -0.2825 -0.0165 25. (0.00218) BD*( 1) H 2 - B 7 ( 47.06%) 0.6860* H 2 s(100.00%) -1.0000 -0.0001 ( 52.94%) -0.7276* B 7 s( 28.23%)p 2.54( 71.77%) 0.0000 -0.5313 0.0030 0.6802 -0.0068 0.4648 -0.0032 -0.1965 -0.0173 26. (0.00218) BD*( 1) H 3 - B 7 ( 47.06%) 0.6860* H 3 s(100.00%) -1.0000 -0.0001 ( 52.94%) -0.7276* B 7 s( 28.23%)p 2.54( 71.77%) 0.0000 -0.5313 0.0030 -0.7314 0.0072 0.3799 -0.0024 -0.1954 -0.0173 27. (0.00806) BD*( 1) H 4 - N 8 ( 72.16%) 0.8495* H 4 s(100.00%) -1.0000 0.0014 ( 27.84%) -0.5276* N 8 s( 21.52%)p 3.65( 78.48%) 0.0000 -0.4639 -0.0063 -0.0472 -0.0009 0.7886 0.0144 0.4005 0.0066 28. (0.00806) BD*( 1) H 5 - N 8 ( 72.16%) 0.8495* H 5 s(100.00%) -1.0000 0.0014 ( 27.84%) -0.5276* N 8 s( 21.52%)p 3.65( 78.48%) 0.0000 -0.4639 -0.0063 0.7319 0.0133 -0.3882 -0.0070 0.3134 0.0050 29. (0.00806) BD*( 1) H 6 - N 8 ( 72.16%) 0.8495* H 6 s(100.00%) 1.0000 -0.0014 ( 27.84%) -0.5276* N 8 s( 21.52%)p 3.65( 78.48%) 0.0000 0.4639 0.0063 0.6795 0.0124 0.4731 0.0086 -0.3145 -0.0050 30. (0.00521) BD*( 1) B 7 - N 8 ( 81.83%) 0.9046* B 7 s( 15.35%)p 5.51( 84.65%) 0.0001 0.3911 0.0230 -0.0046 -0.0002 0.0648 0.0022 -0.9172 -0.0314 ( 18.17%) -0.4263* N 8 s( 35.34%)p 1.83( 64.66%) 0.0001 0.5944 -0.0124 0.0040 -0.0002 -0.0566 0.0032 0.8008 -0.0453 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 7 108.6 273.4 -- -- -- 69.3 93.4 2.1 2. BD ( 1) H 2 - B 7 102.6 34.3 -- -- -- 75.3 214.4 2.1 3. BD ( 1) H 3 - B 7 102.5 152.6 -- -- -- 75.4 332.5 2.1 4. BD ( 1) H 4 - N 8 64.9 93.4 -- -- -- 116.8 273.4 1.8 5. BD ( 1) H 5 - N 8 71.1 332.2 -- -- -- 110.7 152.1 1.8 6. BD ( 1) H 6 - N 8 71.0 214.7 -- -- -- 110.8 34.8 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 - B 7 / 27. BD*( 1) H 4 - N 8 2.13 0.74 0.035 2. BD ( 1) H 2 - B 7 / 29. BD*( 1) H 6 - N 8 2.13 0.74 0.035 3. BD ( 1) H 3 - B 7 / 28. BD*( 1) H 5 - N 8 2.13 0.74 0.035 4. BD ( 1) H 4 - N 8 / 17. RY*( 2) B 7 0.54 1.13 0.022 4. BD ( 1) H 4 - N 8 / 30. BD*( 1) B 7 - N 8 0.99 0.94 0.027 5. BD ( 1) H 5 - N 8 / 30. BD*( 1) B 7 - N 8 0.99 0.94 0.027 6. BD ( 1) H 6 - N 8 / 30. BD*( 1) B 7 - N 8 0.99 0.94 0.027 7. BD ( 1) B 7 - N 8 / 13. RY*( 1) H 4 0.52 1.14 0.022 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 5 0.52 1.14 0.022 7. BD ( 1) B 7 - N 8 / 15. RY*( 1) H 6 0.52 1.14 0.022 7. BD ( 1) B 7 - N 8 / 27. BD*( 1) H 4 - N 8 1.68 1.00 0.037 7. BD ( 1) B 7 - N 8 / 28. BD*( 1) H 5 - N 8 1.68 1.00 0.037 7. BD ( 1) B 7 - N 8 / 29. BD*( 1) H 6 - N 8 1.68 1.00 0.037 8. CR ( 1) B 7 / 10. RY*( 1) H 1 0.55 7.38 0.057 8. CR ( 1) B 7 / 11. RY*( 1) H 2 0.55 7.38 0.057 8. CR ( 1) B 7 / 12. RY*( 1) H 3 0.55 7.38 0.057 8. CR ( 1) B 7 / 30. BD*( 1) B 7 - N 8 0.96 6.84 0.073 9. CR ( 1) N 8 / 13. RY*( 1) H 4 0.53 14.80 0.079 9. CR ( 1) N 8 / 14. RY*( 1) H 5 0.53 14.80 0.079 9. CR ( 1) N 8 / 15. RY*( 1) H 6 0.53 14.80 0.079 9. CR ( 1) N 8 / 18. RY*( 3) B 7 1.06 14.73 0.112 9. CR ( 1) N 8 / 30. BD*( 1) B 7 - N 8 0.67 14.52 0.088 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99121 -0.33894 27(v) 2. BD ( 1) H 2 - B 7 1.99121 -0.33894 29(v) 3. BD ( 1) H 3 - B 7 1.99120 -0.33894 28(v) 4. BD ( 1) H 4 - N 8 1.99644 -0.68320 30(g),17(v) 5. BD ( 1) H 5 - N 8 1.99644 -0.68321 30(g) 6. BD ( 1) H 6 - N 8 1.99644 -0.68321 30(g) 7. BD ( 1) B 7 - N 8 1.99361 -0.59410 27(g),28(g),29(g),13(v) 14(v),15(v) 8. CR ( 1) B 7 1.99937 -6.58347 30(g),10(v),11(v),12(v) 9. CR ( 1) N 8 1.99956 -14.25474 18(v),30(g),13(v),14(v) 15(v) 10. RY*( 1) H 1 0.00019 0.79580 11. RY*( 1) H 2 0.00019 0.79580 12. RY*( 1) H 3 0.00019 0.79580 13. RY*( 1) H 4 0.00158 0.54368 14. RY*( 1) H 5 0.00158 0.54367 15. RY*( 1) H 6 0.00158 0.54368 16. RY*( 1) B 7 0.00103 0.45155 17. RY*( 2) B 7 0.00103 0.45155 18. RY*( 3) B 7 0.00058 0.47729 19. RY*( 4) B 7 0.00004 0.79584 20. RY*( 1) N 8 0.00053 1.18161 21. RY*( 2) N 8 0.00002 1.00962 22. RY*( 3) N 8 0.00001 0.75816 23. RY*( 4) N 8 0.00001 0.75816 24. BD*( 1) H 1 - B 7 0.00218 0.47717 25. BD*( 1) H 2 - B 7 0.00218 0.47717 26. BD*( 1) H 3 - B 7 0.00218 0.47717 27. BD*( 1) H 4 - N 8 0.00806 0.40192 28. BD*( 1) H 5 - N 8 0.00806 0.40192 29. BD*( 1) H 6 - N 8 0.00806 0.40192 30. BD*( 1) B 7 - N 8 0.00521 0.26129 ------------------------------- Total Lewis 17.95548 ( 99.7527%) Valence non-Lewis 0.03594 ( 0.1997%) Rydberg non-Lewis 0.00858 ( 0.0476%) ------------------------------- 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 --- -179.4382 -70.6465 -66.4357 -0.0012 -0.0010 -0.0007 Low frequencies --- 207.6538 659.8771 661.2248 Diagonal vibrational polarizability: 2.9961165 3.0087604 5.3018289 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 -- 186.4994 659.8710 661.2214 Red. masses -- 1.0078 1.0427 1.0475 Frc consts -- 0.0207 0.2675 0.2698 IR Inten -- 0.0000 4.1423 4.1898 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 -0.02 0.00 0.00 -0.15 0.47 -0.16 -0.01 -0.02 2 1 0.20 -0.30 -0.02 0.03 -0.13 -0.26 -0.13 0.05 -0.41 3 1 0.16 0.32 0.02 -0.02 -0.14 -0.24 -0.12 -0.05 0.41 4 1 -0.45 -0.03 0.00 0.01 -0.21 0.56 -0.19 -0.01 -0.01 5 1 0.20 0.40 0.03 0.00 -0.17 -0.28 -0.17 -0.05 0.52 6 1 0.25 -0.37 -0.03 0.01 -0.16 -0.31 -0.18 0.04 -0.47 7 5 0.00 0.00 0.00 0.00 0.03 0.00 0.03 0.00 -0.02 8 7 0.00 0.00 0.00 0.00 0.04 0.00 0.04 0.00 0.01 4 5 6 A A A Frequencies -- 662.0393 1093.2712 1093.7083 Red. masses -- 5.3748 1.3351 1.3355 Frc consts -- 1.3880 0.9402 0.9412 IR Inten -- 15.7566 54.8530 54.9587 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 0.28 0.07 -0.07 0.56 0.16 0.04 -0.21 2 1 -0.05 -0.03 0.22 0.09 -0.14 -0.11 0.05 -0.05 0.59 3 1 0.02 -0.05 0.36 -0.03 -0.08 -0.47 0.08 0.14 -0.37 4 1 -0.03 0.01 -0.33 -0.05 0.11 -0.45 -0.10 -0.05 0.17 5 1 -0.04 0.02 -0.24 -0.02 0.07 0.38 -0.08 -0.08 0.30 6 1 -0.02 0.04 -0.41 -0.05 0.09 0.09 -0.08 0.00 -0.48 7 5 0.01 -0.04 0.50 -0.06 0.12 0.01 -0.12 -0.06 0.00 8 7 0.01 0.03 -0.38 0.04 -0.10 -0.01 0.10 0.04 0.00 7 8 9 A A A Frequencies -- 1195.3606 1202.4122 1202.5010 Red. masses -- 1.1356 1.0582 1.0584 Frc consts -- 0.9560 0.9014 0.9017 IR Inten -- 106.3108 2.3603 2.3911 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.21 0.53 -0.43 -0.15 0.23 0.61 -0.05 0.16 2 1 0.15 0.06 0.55 -0.40 0.62 0.07 -0.15 0.01 -0.29 3 1 -0.15 0.04 0.55 0.24 0.24 -0.25 0.26 0.62 0.17 4 1 0.00 0.01 -0.04 0.01 0.00 -0.02 -0.01 0.00 -0.01 5 1 0.01 0.00 -0.05 0.00 -0.01 0.02 -0.01 -0.01 -0.01 6 1 0.00 0.00 -0.05 0.01 -0.01 0.00 0.00 0.00 0.02 7 5 0.00 0.01 -0.11 0.04 -0.05 0.00 -0.05 -0.04 0.00 8 7 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 1406.7340 1734.2541 1734.4469 Red. masses -- 1.1661 1.0636 1.0637 Frc consts -- 1.3596 1.8848 1.8853 IR Inten -- 151.4250 39.2753 39.2929 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 3 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 4 1 -0.01 0.23 -0.52 0.56 0.13 -0.17 0.50 -0.08 0.19 5 1 0.17 -0.05 -0.55 -0.18 -0.09 0.26 0.31 0.67 0.10 6 1 -0.17 -0.07 -0.54 0.36 -0.62 -0.13 -0.24 0.15 -0.24 7 5 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 -0.01 0.11 -0.05 0.04 0.00 -0.04 -0.05 0.00 13 14 15 A A A Frequencies -- 2472.8638 2537.8067 2538.0253 Red. masses -- 1.0225 1.1162 1.1162 Frc consts -- 3.6839 4.2357 4.2363 IR Inten -- 63.5741 255.7692 255.7784 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.55 0.19 -0.05 0.72 0.26 0.00 -0.25 -0.09 2 1 -0.46 -0.32 0.13 0.50 0.33 -0.14 0.42 0.30 -0.12 3 1 0.50 -0.26 0.13 -0.14 0.05 -0.04 0.69 -0.36 0.19 4 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 7 5 0.00 0.00 -0.04 -0.03 -0.10 -0.01 -0.10 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3467.2714 3586.3329 3586.4330 Red. masses -- 1.0248 1.0898 1.0898 Frc consts -- 7.2591 8.2582 8.2587 IR Inten -- 0.4512 19.8280 19.8366 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 -0.03 0.54 0.21 -0.05 0.71 0.32 -0.01 -0.22 -0.10 5 1 0.49 -0.26 0.15 -0.16 0.05 -0.06 0.67 -0.36 0.25 6 1 -0.46 -0.32 0.15 0.48 0.31 -0.19 0.42 0.31 -0.17 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 -0.02 -0.08 -0.01 -0.08 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56479 103.13218 103.13225 X 0.00500 0.00000 0.99999 Y -0.07048 0.99751 0.00035 Z 0.99750 0.07048 -0.00499 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46863 17.49930 17.49929 Zero-point vibrational energy 185547.1 (Joules/Mol) 44.34682 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.33 949.41 951.35 952.53 1572.97 (Kelvin) 1573.60 1719.86 1730.00 1730.13 2023.97 2495.20 2495.48 3557.89 3651.33 3651.65 4988.62 5159.93 5160.07 Zero-point correction= 0.070671 (Hartree/Particle) Thermal correction to Energy= 0.074586 Thermal correction to Enthalpy= 0.075531 Thermal correction to Gibbs Free Energy= 0.047005 Sum of electronic and zero-point Energies= -83.123156 Sum of electronic and thermal Energies= -83.119241 Sum of electronic and thermal Enthalpies= -83.118297 Sum of electronic and thermal Free Energies= -83.146822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.804 11.895 60.037 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 45.026 5.934 3.608 Vibration 1 0.632 1.858 2.262 Q Log10(Q) Ln(Q) Total Bot 0.239486D-21 -21.620720 -49.783547 Total V=0 0.768576D+11 10.885687 25.065220 Vib (Bot) 0.608331D-32 -32.215860 -74.179759 Vib (Bot) 1 0.107450D+01 0.031205 0.071853 Vib (V=0) 0.195230D+01 0.290546 0.669008 Vib (V=0) 1 0.168513D+01 0.226635 0.521845 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001044009 -0.000433141 -0.000003664 2 1 -0.001045829 0.000211638 0.000379772 3 1 -0.001036970 0.000224639 -0.000371583 4 1 -0.002498892 0.003659168 0.000040651 5 1 -0.002509085 -0.001872537 0.003157177 6 1 -0.002500282 -0.001798050 -0.003196878 7 5 0.000152291 -0.000001763 -0.000003622 8 7 0.010482774 0.000010045 -0.000001852 ------------------------------------------------------------------- Cartesian Forces: Max 0.010482774 RMS 0.002683637 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 --- 0.00133 0.01861 0.01869 0.04694 0.05891 Eigenvalues --- 0.05894 0.09096 0.09100 0.13015 0.15411 Eigenvalues --- 0.15417 0.20920 0.30887 0.50993 0.51000 Eigenvalues --- 0.60341 0.94691 0.94695 Angle between quadratic step and forces= 23.84 degrees. Linear search not attempted -- first point. TrRot= 0.007054 -0.000007 -0.000006 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 -0.00104 0.00000 -0.00940 -0.00234 -2.34892 Y1 -2.21271 -0.00043 0.00000 0.00037 0.00036 -2.21235 Z1 -0.02389 0.00000 0.00000 -0.00079 -0.00080 -0.02468 X2 -2.34656 -0.00105 0.00000 -0.00928 -0.00222 -2.34879 Y2 1.08567 0.00021 0.00000 -0.00092 -0.00093 1.08474 Z2 1.92820 0.00038 0.00000 0.00011 0.00011 1.92832 X3 -2.34657 -0.00104 0.00000 -0.00921 -0.00216 -2.34873 Y3 1.12704 0.00022 0.00000 0.00061 0.00060 1.12765 Z3 -1.90432 -0.00037 0.00000 0.00077 0.00077 -1.90355 X4 2.07263 -0.00250 0.00000 -0.02122 -0.01416 2.05847 Y4 1.79658 0.00366 0.00000 0.02229 0.02228 1.81886 Z4 0.01939 0.00004 0.00000 -0.00084 -0.00084 0.01854 X5 2.07266 -0.00251 0.00000 -0.02111 -0.01405 2.05860 Y5 -0.91507 -0.00187 0.00000 -0.01042 -0.01043 -0.92550 Z5 1.54618 0.00316 0.00000 0.01971 0.01970 1.56588 X6 2.07265 -0.00250 0.00000 -0.02098 -0.01392 2.05873 Y6 -0.88149 -0.00180 0.00000 -0.01182 -0.01183 -0.89331 Z6 -1.56557 -0.00320 0.00000 -0.01889 -0.01890 -1.58447 X7 -1.77029 0.00015 0.00000 0.00189 0.00895 -1.76135 Y7 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00004 Z7 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 X8 1.38189 0.01048 0.00000 0.03287 0.03992 1.42181 Y8 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 Z8 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.010483 0.000450 NO RMS Force 0.002684 0.000300 NO Maximum Displacement 0.039920 0.001800 NO RMS Displacement 0.012541 0.001200 NO Predicted change in Energy=-3.883837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-007|Freq|RB3LYP|6-31G|B1H6N1|FMJ17|02-M ay-2019|0||# freq b3lyp/6-31g pop=(nbo,full) geom=connectivity||NH3BH3 Frequency||0,1|H,-1.241757,-1.170915,-0.01264|H,-1.241748,0.574514,1. 020362|H,-1.24175,0.596406,-1.007721|H,1.096789,0.950708,0.010259|H,1. 096802,-0.484234,0.818201|H,1.0968,-0.466463,-0.828462|B,-0.936799,-0. 000001,0.|N,0.731265,-0.000001,0.||Version=EM64W-G09RevD.01|State=1-A| HF=-83.1938274|RMSD=7.035e-009|RMSF=2.684e-003|ZeroPoint=0.0706712|The rmal=0.0745864|Dipole=2.2740865,0.0000096,0.0000047|DipoleDeriv=-0.186 3513,0.0216923,0.0002657,-0.0883046,-0.4256092,-0.003516,-0.0009419,-0 .0034832,-0.1019818,-0.1863811,-0.0106254,-0.0189004,0.0433263,-0.1798 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.00012652,0.00057398,-0.02251731,0.00013270,0.00058007,-0.00138636,-0. 00329197,-0.06830020,-0.11676819,0.13425646,-0.29514307,0.11815529,-0. 13096501,-0.30085767,-0.00000537,0.00000801,-0.05618195,0.00000783,-0. 00000581,0.71853005||0.00104401,0.00043314,0.00000366,0.00104583,-0.00 021164,-0.00037977,0.00103697,-0.00022464,0.00037158,0.00249889,-0.003 65917,-0.00004065,0.00250908,0.00187254,-0.00315718,0.00250028,0.00179 805,0.00319688,-0.00015229,0.00000176,0.00000362,-0.01048277,-0.000010 05,0.00000185|||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 12:50:26 2019.