Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4664. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\em2216\Year 2\2ndyearlab\nh3bh3_freq_egm_sym.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; ------------------- nh3bh3frequency&mos ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.73146 H 0. 0.95066 1.09679 H -0.8233 -0.47533 1.09679 B 0. 0. -0.93712 H -1.01384 0.58534 -1.24166 H 1.01384 0.58534 -1.24166 H 0.8233 -0.47533 1.09679 H 0. -1.17068 -1.24166 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 7 0 0.000000 0.000000 0.731455 2 1 0 0.000000 0.950660 1.096794 3 1 0 -0.823296 -0.475330 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 -1.013839 0.585340 -1.241658 6 1 0 1.013839 0.585340 -1.241658 7 1 0 0.823296 -0.475330 1.096794 8 1 0 0.000000 -1.170680 -1.241658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018443 0.000000 3 H 1.018444 1.646592 0.000000 4 B 1.668573 2.245117 2.245118 0.000000 5 H 2.294268 2.574818 2.574818 1.209643 0.000000 6 H 2.294268 2.574818 3.157284 1.209643 2.027678 7 H 1.018444 1.646592 1.646592 2.245118 3.157284 8 H 2.294268 3.157284 2.574818 1.209643 2.027677 6 7 8 6 H 0.000000 7 H 2.574818 0.000000 8 H 2.027677 2.574818 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731455 2 1 0 0.000000 0.950660 1.096794 3 1 0 -0.823296 -0.475330 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 -1.013839 0.585340 -1.241658 6 1 0 1.013839 0.585340 -1.241658 7 1 0 0.823296 -0.475330 1.096794 8 1 0 0.000000 -1.170680 -1.241658 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976059 17.4942236 17.4942236 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 22 symmetry adapted basis functions of A' symmetry. There are 8 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 40.4356925878 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.34D-02 NBF= 22 8 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=991621. 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) = -83.1938306211 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 symmetry-blocked form, NReq=970573. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.26D-15 6.67D-09 XBig12= 1.35D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.26D-15 6.67D-09 XBig12= 1.06D-01 1.45D-01. 15 vectors produced by pass 2 Test12= 1.26D-15 6.67D-09 XBig12= 1.48D-04 4.03D-03. 15 vectors produced by pass 3 Test12= 1.26D-15 6.67D-09 XBig12= 4.09D-07 2.17D-04. 15 vectors produced by pass 4 Test12= 1.26D-15 6.67D-09 XBig12= 2.64D-10 5.20D-06. 4 vectors produced by pass 5 Test12= 1.26D-15 6.67D-09 XBig12= 1.06D-13 9.59D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 79 with 15 vectors. Isotropic polarizability for W= 0.000000 22.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.40764 -6.66847 -0.95560 -0.55380 -0.55380 Alpha occ. eigenvalues -- -0.50551 -0.34532 -0.26600 -0.26600 Alpha virt. eigenvalues -- 0.02504 0.10230 0.10230 0.18664 0.22434 Alpha virt. eigenvalues -- 0.22434 0.25258 0.46472 0.46472 0.50381 Alpha virt. eigenvalues -- 0.69447 0.71490 0.71490 0.83124 0.85770 Alpha virt. eigenvalues -- 0.85770 0.91485 1.03949 1.07485 1.07485 Alpha virt. eigenvalues -- 1.50011 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.40764 -6.66847 -0.95560 -0.55380 -0.55380 1 1 N 1S 0.99523 0.00006 -0.20428 0.00000 0.00000 2 2S 0.03215 0.00043 0.42806 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.49939 4 2PY 0.00000 0.00000 0.00000 0.49939 0.00000 5 2PZ 0.00092 0.00069 0.08134 0.00000 0.00000 6 3S -0.02172 0.00012 0.46142 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.26177 8 3PY 0.00000 0.00000 0.00000 0.26177 0.00000 9 3PZ 0.00051 -0.00221 0.03498 0.00000 0.00000 10 2 H 1S 0.00000 0.00024 0.13297 0.28354 0.00000 11 2S 0.00317 0.00191 0.00004 0.14283 0.00000 12 3 H 1S 0.00000 0.00024 0.13297 -0.14177 -0.24555 13 2S 0.00317 0.00191 0.00004 -0.07141 -0.12369 14 4 B 1S -0.00009 0.99501 -0.02646 0.00000 0.00000 15 2S -0.00066 0.03972 0.04047 0.00000 0.00000 16 2PX 0.00000 0.00000 0.00000 0.00000 0.04680 17 2PY 0.00000 0.00000 0.00000 0.04680 0.00000 18 2PZ 0.00079 0.00138 0.03740 0.00000 0.00000 19 3S 0.00691 -0.03293 -0.01250 0.00000 0.00000 20 3PX 0.00000 0.00000 0.00000 0.00000 -0.00622 21 3PY 0.00000 0.00000 0.00000 -0.00622 0.00000 22 3PZ 0.00193 -0.00116 -0.00999 0.00000 0.00000 23 5 H 1S -0.00018 -0.00142 0.00600 0.00973 -0.01686 24 2S -0.00126 0.00695 0.00589 0.01011 -0.01751 25 6 H 1S -0.00018 -0.00142 0.00600 0.00973 0.01686 26 2S -0.00126 0.00695 0.00589 0.01011 0.01751 27 7 H 1S 0.00000 0.00024 0.13297 -0.14177 0.24555 28 2S 0.00317 0.00191 0.00004 -0.07141 0.12369 29 8 H 1S -0.00018 -0.00142 0.00600 -0.01946 0.00000 30 2S -0.00126 0.00695 0.00589 -0.02022 0.00000 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50551 -0.34532 -0.26600 -0.26600 0.02504 1 1 N 1S 0.01509 0.05205 0.00000 0.00000 -0.12066 2 2S -0.02906 -0.11402 0.00000 0.00000 0.20536 3 2PX 0.00000 0.00000 -0.07112 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.07112 0.00000 5 2PZ 0.39272 0.37708 0.00000 0.00000 0.17196 6 3S -0.05258 -0.25673 0.00000 0.00000 1.65070 7 3PX 0.00000 0.00000 -0.01808 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.01808 0.00000 9 3PZ 0.27090 0.30982 0.00000 0.00000 0.32905 10 2 H 1S 0.06233 0.03870 0.00000 -0.07170 -0.07327 11 2S 0.02366 0.04795 0.00000 -0.07209 -0.83944 12 3 H 1S 0.06233 0.03870 0.06209 0.03585 -0.07327 13 2S 0.02366 0.04795 0.06243 0.03604 -0.83944 14 4 B 1S 0.16142 -0.09861 0.00000 0.00000 -0.01528 15 2S -0.25203 0.16653 0.00000 0.00000 0.01080 16 2PX 0.00000 0.00000 0.37965 0.00000 0.00000 17 2PY 0.00000 0.00000 0.00000 0.37965 0.00000 18 2PZ -0.06907 -0.22809 0.00000 0.00000 -0.10783 19 3S -0.14570 0.21234 0.00000 0.00000 0.27168 20 3PX 0.00000 0.00000 0.15394 0.00000 0.00000 21 3PY 0.00000 0.00000 0.00000 0.15394 0.00000 22 3PZ -0.00271 -0.01811 0.00000 0.00000 -0.18333 23 5 H 1S -0.09928 0.14032 -0.24058 0.13890 0.01716 24 2S -0.07086 0.13448 -0.27605 0.15938 -0.11148 25 6 H 1S -0.09928 0.14032 0.24058 0.13890 0.01716 26 2S -0.07086 0.13448 0.27605 0.15938 -0.11148 27 7 H 1S 0.06233 0.03870 -0.06209 0.03585 -0.07327 28 2S 0.02366 0.04795 -0.06243 0.03604 -0.83944 29 8 H 1S -0.09928 0.14032 0.00000 -0.27780 0.01716 30 2S -0.07086 0.13448 0.00000 -0.31875 -0.11148 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10230 0.10230 0.18664 0.22434 0.22434 1 1 N 1S 0.00000 0.00000 0.02511 0.00000 0.00000 2 2S 0.00000 0.00000 -0.04746 0.00000 0.00000 3 2PX 0.00000 0.41988 0.00000 0.00000 -0.00741 4 2PY -0.41988 0.00000 0.00000 -0.00741 0.00000 5 2PZ 0.00000 0.00000 0.32838 0.00000 0.00000 6 3S 0.00000 0.00000 -0.20833 0.00000 0.00000 7 3PX 0.00000 1.01353 0.00000 0.00000 -0.17819 8 3PY -1.01353 0.00000 0.00000 -0.17819 0.00000 9 3PZ 0.00000 0.00000 0.82975 0.00000 0.00000 10 2 H 1S 0.14594 0.00000 -0.04491 -0.06005 0.00000 11 2S 1.58424 0.00000 -0.43124 -0.11835 0.00000 12 3 H 1S -0.07297 0.12639 -0.04491 0.03002 0.05200 13 2S -0.79212 1.37199 -0.43124 0.05917 0.10249 14 4 B 1S 0.00000 0.00000 -0.03441 0.00000 0.00000 15 2S 0.00000 0.00000 0.02038 0.00000 0.00000 16 2PX 0.00000 0.03221 0.00000 0.00000 0.31357 17 2PY -0.03221 0.00000 0.00000 0.31357 0.00000 18 2PZ 0.00000 0.00000 0.36764 0.00000 0.00000 19 3S 0.00000 0.00000 0.19783 0.00000 0.00000 20 3PX 0.00000 -0.13568 0.00000 0.00000 1.92695 21 3PY 0.13568 0.00000 0.00000 1.92695 0.00000 22 3PZ 0.00000 0.00000 1.40397 0.00000 0.00000 23 5 H 1S 0.00372 0.00644 0.04605 -0.05254 0.09099 24 2S -0.01112 -0.01927 0.32212 -0.96859 1.67765 25 6 H 1S 0.00372 -0.00644 0.04605 -0.05254 -0.09099 26 2S -0.01112 0.01927 0.32212 -0.96859 -1.67765 27 7 H 1S -0.07297 -0.12639 -0.04491 0.03002 -0.05200 28 2S -0.79212 -1.37199 -0.43124 0.05917 -0.10249 29 8 H 1S -0.00744 0.00000 0.04605 0.10507 0.00000 30 2S 0.02225 0.00000 0.32212 1.93719 0.00000 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.25258 0.46472 0.46472 0.50381 0.69447 1 1 N 1S 0.04227 0.00000 0.00000 -0.01801 0.02775 2 2S -0.08335 0.00000 0.00000 0.19468 -0.02473 3 2PX 0.00000 0.00000 0.05669 0.00000 0.00000 4 2PY 0.00000 0.05669 0.00000 0.00000 0.00000 5 2PZ 0.09285 0.00000 0.00000 -0.10408 0.71644 6 3S -0.56242 0.00000 0.00000 -0.48441 -0.59045 7 3PX 0.00000 0.00000 -0.01984 0.00000 0.00000 8 3PY 0.00000 -0.01984 0.00000 0.00000 0.00000 9 3PZ 0.55814 0.00000 0.00000 -0.14347 -0.91386 10 2 H 1S -0.00574 -0.14222 0.00000 0.11075 0.14868 11 2S -0.05808 -0.17720 0.00000 -0.12276 0.07502 12 3 H 1S -0.00574 0.07111 0.12317 0.11075 0.14868 13 2S -0.05808 0.08860 0.15346 -0.12276 0.07502 14 4 B 1S -0.20549 0.00000 0.00000 0.01733 -0.09037 15 2S 0.35550 0.00000 0.00000 -0.15347 -1.28828 16 2PX 0.00000 0.00000 -1.03647 0.00000 0.00000 17 2PY 0.00000 -1.03647 0.00000 0.00000 0.00000 18 2PZ 0.01610 0.00000 0.00000 -1.19477 -0.13774 19 3S 3.21031 0.00000 0.00000 0.06011 2.51968 20 3PX 0.00000 0.00000 1.46410 0.00000 0.00000 21 3PY 0.00000 1.46410 0.00000 0.00000 0.00000 22 3PZ 0.07293 0.00000 0.00000 1.30521 -0.16682 23 5 H 1S 0.00487 -0.12668 0.21942 0.09362 -0.26762 24 2S -1.39414 -0.08290 0.14358 0.02516 -0.54500 25 6 H 1S 0.00487 -0.12668 -0.21942 0.09362 -0.26762 26 2S -1.39414 -0.08290 -0.14358 0.02516 -0.54500 27 7 H 1S -0.00574 0.07111 -0.12317 0.11075 0.14868 28 2S -0.05808 0.08860 -0.15346 -0.12276 0.07502 29 8 H 1S 0.00487 0.25337 0.00000 0.09362 -0.26762 30 2S -1.39414 0.16579 0.00000 0.02516 -0.54500 21 22 23 24 25 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.71490 0.71490 0.83124 0.85770 0.85770 1 1 N 1S 0.00000 0.00000 -0.06963 0.00000 0.00000 2 2S 0.00000 0.00000 0.41736 0.00000 0.00000 3 2PX 0.00000 -0.56950 0.00000 0.00000 -0.87750 4 2PY -0.56950 0.00000 0.00000 0.87750 0.00000 5 2PZ 0.00000 0.00000 -0.20108 0.00000 0.00000 6 3S 0.00000 0.00000 -0.50107 0.00000 0.00000 7 3PX 0.00000 1.67517 0.00000 0.00000 1.06290 8 3PY 1.67517 0.00000 0.00000 -1.06290 0.00000 9 3PZ 0.00000 0.00000 1.18434 0.00000 0.00000 10 2 H 1S -0.75720 0.00000 -0.64305 -0.80568 0.00000 11 2S -0.11423 0.00000 0.00832 1.53841 0.00000 12 3 H 1S 0.37860 0.65575 -0.64305 0.40284 -0.69774 13 2S 0.05712 0.09893 0.00832 -0.76921 1.33230 14 4 B 1S 0.00000 0.00000 -0.05338 0.00000 0.00000 15 2S 0.00000 0.00000 -0.94198 0.00000 0.00000 16 2PX 0.00000 0.19684 0.00000 0.00000 -0.12336 17 2PY 0.19684 0.00000 0.00000 0.12336 0.00000 18 2PZ 0.00000 0.00000 -0.15660 0.00000 0.00000 19 3S 0.00000 0.00000 2.90171 0.00000 0.00000 20 3PX 0.00000 -1.08349 0.00000 0.00000 0.30546 21 3PY -1.08349 0.00000 0.00000 -0.30546 0.00000 22 3PZ 0.00000 0.00000 0.57419 0.00000 0.00000 23 5 H 1S -0.08720 0.15104 -0.22366 0.02382 0.04126 24 2S 0.34468 -0.59700 -0.46840 0.07696 0.13329 25 6 H 1S -0.08720 -0.15104 -0.22366 0.02382 -0.04126 26 2S 0.34468 0.59700 -0.46840 0.07696 -0.13329 27 7 H 1S 0.37860 -0.65575 -0.64305 0.40284 0.69774 28 2S 0.05712 -0.09893 0.00832 -0.76921 -1.33230 29 8 H 1S 0.17440 0.00000 -0.22366 -0.04764 0.00000 30 2S -0.68935 0.00000 -0.46840 -0.15391 0.00000 26 27 28 29 30 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.91485 1.03949 1.07485 1.07485 1.50011 1 1 N 1S 0.05585 -0.00664 0.00000 0.00000 -0.04128 2 2S -0.82872 0.37175 0.00000 0.00000 -1.85268 3 2PX 0.00000 0.00000 0.00000 -0.13869 0.00000 4 2PY 0.00000 0.00000 -0.13869 0.00000 0.00000 5 2PZ -0.67079 0.06984 0.00000 0.00000 0.32379 6 3S 1.03047 -1.06860 0.00000 0.00000 4.15285 7 3PX 0.00000 0.00000 0.00000 0.47631 0.00000 8 3PY 0.00000 0.00000 0.47631 0.00000 0.00000 9 3PZ 1.71129 0.06501 0.00000 0.00000 -0.87361 10 2 H 1S 0.30234 -0.02488 -0.16275 0.00000 -0.50570 11 2S -1.01064 0.13749 -0.24788 0.00000 -0.22028 12 3 H 1S 0.30234 -0.02488 0.08138 0.14095 -0.50570 13 2S -1.01064 0.13749 0.12394 0.21467 -0.22028 14 4 B 1S -0.06954 0.02979 0.00000 0.00000 0.09506 15 2S -1.43046 -1.62233 0.00000 0.00000 0.34686 16 2PX 0.00000 0.00000 0.00000 -0.69556 0.00000 17 2PY 0.00000 0.00000 -0.69556 0.00000 0.00000 18 2PZ 0.01879 0.30625 0.00000 0.00000 -0.40226 19 3S 4.15881 4.10646 0.00000 0.00000 -2.80315 20 3PX 0.00000 0.00000 0.00000 0.98186 0.00000 21 3PY 0.00000 0.00000 0.98186 0.00000 0.00000 22 3PZ 0.69644 -0.31802 0.00000 0.00000 -0.72970 23 5 H 1S -0.10661 0.66607 0.54862 -0.95023 0.20346 24 2S -0.75858 -1.54562 -0.80545 1.39509 0.40517 25 6 H 1S -0.10661 0.66607 0.54862 0.95023 0.20346 26 2S -0.75858 -1.54562 -0.80545 -1.39509 0.40517 27 7 H 1S 0.30234 -0.02488 0.08138 -0.14095 -0.50570 28 2S -1.01064 0.13749 0.12394 -0.21467 -0.22028 29 8 H 1S -0.10661 0.66607 -1.09723 0.00000 0.20346 30 2S -0.75858 -1.54562 1.61091 0.00000 0.40517 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07030 2 2S -0.12363 0.39623 3 2PX 0.00000 0.00000 0.50890 4 2PY 0.00000 0.00000 0.00000 0.50890 5 2PZ 0.01971 -0.03912 0.00000 0.00000 0.60607 6 3S -0.26007 0.45524 0.00000 0.00000 -0.15989 7 3PX 0.00000 0.00000 0.26402 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.26402 0.00000 9 3PZ 0.02714 -0.05642 0.00000 0.00000 0.45211 10 2 H 1S -0.04842 0.10140 0.00000 0.29339 0.09977 11 2S 0.01199 -0.01207 0.00000 0.15291 0.05476 12 3 H 1S -0.04842 0.10140 -0.25408 -0.14670 0.09977 13 2S 0.01199 -0.01207 -0.13242 -0.07645 0.05476 14 4 B 1S 0.00535 -0.00871 0.00000 0.00000 0.04949 15 2S -0.00811 0.01131 0.00000 0.00000 -0.06573 16 2PX 0.00000 0.00000 -0.00725 0.00000 0.00000 17 2PY 0.00000 0.00000 0.00000 -0.00725 0.00000 18 2PZ -0.03954 0.08810 0.00000 0.00000 -0.22018 19 3S 0.03657 -0.05024 0.00000 0.00000 0.04363 20 3PX 0.00000 0.00000 -0.02811 0.00000 0.00000 21 3PY 0.00000 0.00000 0.00000 -0.02811 0.00000 22 3PZ 0.00596 -0.00414 0.00000 0.00000 -0.01741 23 5 H 1S 0.00880 -0.02111 0.01739 -0.01004 0.02882 24 2S 0.00695 -0.02158 0.02177 -0.01257 0.04673 25 6 H 1S 0.00880 -0.02111 -0.01739 -0.01004 0.02882 26 2S 0.00695 -0.02158 -0.02177 -0.01257 0.04673 27 7 H 1S -0.04842 0.10140 0.25408 -0.14670 0.09977 28 2S 0.01199 -0.01207 0.13242 -0.07645 0.05476 29 8 H 1S 0.00880 -0.02111 0.00000 0.02007 0.02882 30 2S 0.00695 -0.02158 0.00000 0.02514 0.04673 6 7 8 9 10 6 3S 0.56412 7 3PX 0.00000 0.13770 8 3PY 0.00000 0.00000 0.13770 9 3PZ -0.15531 0.00000 0.00000 0.34120 10 2 H 1S 0.09629 0.00000 0.15103 0.06705 0.21719 11 2S -0.02721 0.00000 0.07738 0.04253 0.09800 12 3 H 1S 0.09629 -0.13080 -0.07552 0.06705 -0.03941 13 2S -0.02721 -0.06701 -0.03869 0.04253 -0.03899 14 4 B 1S 0.00949 0.00000 0.00000 0.02010 0.00592 15 2S -0.02161 0.00000 0.00000 -0.03071 -0.00775 16 2PX 0.00000 0.01078 0.00000 0.00000 0.00000 17 2PY 0.00000 0.00000 0.01078 0.00000 -0.02790 18 2PZ 0.15886 0.00000 0.00000 -0.17614 -0.01632 19 3S -0.10555 0.00000 0.00000 0.05191 -0.00507 20 3PX 0.00000 -0.00882 0.00000 0.00000 0.00000 21 3PY 0.00000 0.00000 -0.00882 0.00000 -0.02560 22 3PZ 0.00028 0.00000 0.00000 -0.01338 -0.00440 23 5 H 1S -0.05606 -0.00013 0.00007 0.03358 -0.01432 24 2S -0.05610 0.00081 -0.00047 0.04532 -0.01398 25 6 H 1S -0.05606 0.00013 0.00007 0.03358 -0.01432 26 2S -0.05610 -0.00081 -0.00047 0.04532 -0.01398 27 7 H 1S 0.09629 0.13080 -0.07552 0.06705 -0.03941 28 2S -0.02721 0.06701 -0.03869 0.04253 -0.03899 29 8 H 1S -0.05606 0.00000 -0.00015 0.03358 0.02888 30 2S -0.05610 0.00000 0.00094 0.04532 0.03739 11 12 13 14 15 11 2S 0.05694 12 3 H 1S -0.03899 0.21719 13 2S -0.01985 0.09800 0.05694 14 4 B 1S 0.00198 0.00592 0.00198 2.05305 15 2S 0.00419 -0.00775 0.00419 -0.03732 0.18893 16 2PX 0.00000 0.02416 0.03583 0.00000 0.00000 17 2PY -0.04137 0.01395 0.02068 0.00000 0.00000 18 2PZ -0.02513 -0.01632 -0.02513 0.02345 -0.03801 19 3S 0.01339 -0.00507 0.01339 -0.15378 0.14053 20 3PX 0.00000 0.02217 0.02076 0.00000 0.00000 21 3PY -0.02397 0.01280 0.01199 0.00000 0.00000 22 3PZ -0.00186 -0.00440 -0.00186 0.00092 -0.00557 23 5 H 1S -0.00849 -0.01432 -0.00849 -0.06287 0.09715 24 2S -0.01053 -0.01398 -0.01053 -0.03588 0.08153 25 6 H 1S -0.00849 0.02888 0.04325 -0.06287 0.09715 26 2S -0.01053 0.03739 0.04974 -0.03588 0.08153 27 7 H 1S -0.03899 -0.03941 -0.03899 0.00592 -0.00775 28 2S -0.01985 -0.03899 -0.01985 0.00198 0.00419 29 8 H 1S 0.04325 -0.01432 -0.00849 -0.06287 0.09715 30 2S 0.04974 -0.01398 -0.01053 -0.03588 0.08153 16 17 18 19 20 16 2PX 0.29264 17 2PY 0.00000 0.29264 18 2PZ 0.00000 0.00000 0.11639 19 3S 0.00000 0.00000 -0.07775 0.13521 20 3PX 0.11630 0.00000 0.00000 0.00000 0.04747 21 3PY 0.00000 0.11630 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.00789 -0.00655 0.00000 23 5 H 1S -0.18425 0.10638 -0.04985 0.08846 -0.07386 24 2S -0.21124 0.12196 -0.05110 0.07713 -0.08477 25 6 H 1S 0.18425 0.10638 -0.04985 0.08846 0.07386 26 2S 0.21124 0.12196 -0.05110 0.07713 0.08477 27 7 H 1S -0.02416 0.01395 -0.01632 -0.00507 -0.02217 28 2S -0.03583 0.02068 -0.02513 0.01339 -0.02076 29 8 H 1S 0.00000 -0.21275 -0.04985 0.08846 0.00000 30 2S 0.00000 -0.24392 -0.05110 0.07713 0.00000 21 22 23 24 25 21 3PY 0.04747 22 3PZ 0.00000 0.00088 23 5 H 1S 0.04264 -0.00466 0.21427 24 2S 0.04894 -0.00462 0.22975 0.25040 25 6 H 1S 0.04264 -0.00466 -0.01839 -0.03709 0.21427 26 2S 0.04894 -0.00462 -0.03709 -0.05564 0.22975 27 7 H 1S 0.01280 -0.00440 0.02888 0.03739 -0.01432 28 2S 0.01199 -0.00186 0.04325 0.04974 -0.00849 29 8 H 1S -0.08529 -0.00466 -0.01839 -0.03709 -0.01839 30 2S -0.09789 -0.00462 -0.03709 -0.05564 -0.03709 26 27 28 29 30 26 2S 0.25040 27 7 H 1S -0.01398 0.21719 28 2S -0.01053 0.09800 0.05694 29 8 H 1S -0.03709 -0.01432 -0.00849 0.21427 30 2S -0.05564 -0.01398 -0.01053 0.22975 0.25040 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07030 2 2S -0.02747 0.39623 3 2PX 0.00000 0.00000 0.50890 4 2PY 0.00000 0.00000 0.00000 0.50890 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60607 6 3S -0.04470 0.35304 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13711 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13711 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23478 10 2 H 1S -0.00164 0.02615 0.00000 0.08874 0.01160 11 2S 0.00095 -0.00510 0.00000 0.02781 0.00383 12 3 H 1S -0.00164 0.02615 0.06655 0.02218 0.01160 13 2S 0.00095 -0.00510 0.02086 0.00695 0.00383 14 4 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00021 15 2S -0.00008 0.00108 0.00000 0.00000 0.00804 16 2PX 0.00000 0.00000 -0.00033 0.00000 0.00000 17 2PY 0.00000 0.00000 0.00000 -0.00033 0.00000 18 2PZ -0.00088 0.01498 0.00000 0.00000 0.04234 19 3S 0.00127 -0.01049 0.00000 0.00000 -0.00551 20 3PX 0.00000 0.00000 -0.00316 0.00000 0.00000 21 3PY 0.00000 0.00000 0.00000 -0.00316 0.00000 22 3PZ 0.00045 -0.00165 0.00000 0.00000 0.00233 23 5 H 1S 0.00000 -0.00003 -0.00002 -0.00001 -0.00007 24 2S 0.00005 -0.00125 -0.00055 -0.00018 -0.00229 25 6 H 1S 0.00000 -0.00003 -0.00002 -0.00001 -0.00007 26 2S 0.00005 -0.00125 -0.00055 -0.00018 -0.00229 27 7 H 1S -0.00164 0.02615 0.06655 0.02218 0.01160 28 2S 0.00095 -0.00510 0.02086 0.00695 0.00383 29 8 H 1S 0.00000 -0.00003 0.00000 -0.00003 -0.00007 30 2S 0.00005 -0.00125 0.00000 -0.00073 -0.00229 6 7 8 9 10 6 3S 0.56412 7 3PX 0.00000 0.13770 8 3PY 0.00000 0.00000 0.13770 9 3PZ 0.00000 0.00000 0.00000 0.34120 10 2 H 1S 0.03903 0.00000 0.07801 0.01331 0.21719 11 2S -0.01911 0.00000 0.03885 0.00820 0.06451 12 3 H 1S 0.03903 0.05851 0.01950 0.01331 -0.00124 13 2S -0.01911 0.02914 0.00971 0.00820 -0.00720 14 4 B 1S 0.00037 0.00000 0.00000 -0.00213 0.00000 15 2S -0.00578 0.00000 0.00000 0.01461 -0.00011 16 2PX 0.00000 0.00220 0.00000 0.00000 0.00000 17 2PY 0.00000 0.00000 0.00220 0.00000 -0.00037 18 2PZ 0.04718 0.00000 0.00000 0.06341 -0.00046 19 3S -0.04567 0.00000 0.00000 -0.02440 -0.00043 20 3PX 0.00000 -0.00369 0.00000 0.00000 0.00000 21 3PY 0.00000 0.00000 -0.00369 0.00000 -0.00234 22 3PZ 0.00017 0.00000 0.00000 0.00324 -0.00086 23 5 H 1S -0.00196 0.00001 0.00000 -0.00307 0.00000 24 2S -0.00989 -0.00011 -0.00004 -0.01185 -0.00041 25 6 H 1S -0.00196 0.00001 0.00000 -0.00307 0.00000 26 2S -0.00989 -0.00011 -0.00004 -0.01185 -0.00041 27 7 H 1S 0.03903 0.05851 0.01950 0.01331 -0.00124 28 2S -0.01911 0.02914 0.00971 0.00820 -0.00720 29 8 H 1S -0.00196 0.00000 0.00001 -0.00307 0.00000 30 2S -0.00989 0.00000 -0.00015 -0.01185 0.00023 11 12 13 14 15 11 2S 0.05694 12 3 H 1S -0.00720 0.21719 13 2S -0.00909 0.06451 0.05694 14 4 B 1S 0.00003 0.00000 0.00003 2.05305 15 2S 0.00054 -0.00011 0.00054 -0.00831 0.18893 16 2PX 0.00000 -0.00028 -0.00203 0.00000 0.00000 17 2PY -0.00271 -0.00009 -0.00068 0.00000 0.00000 18 2PZ -0.00352 -0.00046 -0.00352 0.00000 0.00000 19 3S 0.00369 -0.00043 0.00369 -0.03056 0.11914 20 3PX 0.00000 -0.00176 -0.00355 0.00000 0.00000 21 3PY -0.00473 -0.00059 -0.00118 0.00000 0.00000 22 3PZ -0.00078 -0.00086 -0.00078 0.00000 0.00000 23 5 H 1S -0.00025 0.00000 -0.00025 -0.00172 0.02638 24 2S -0.00156 -0.00041 -0.00156 -0.00377 0.04218 25 6 H 1S -0.00025 0.00000 0.00027 -0.00172 0.02638 26 2S -0.00156 0.00023 0.00282 -0.00377 0.04218 27 7 H 1S -0.00720 -0.00124 -0.00720 0.00000 -0.00011 28 2S -0.00909 -0.00720 -0.00909 0.00003 0.00054 29 8 H 1S 0.00027 0.00000 -0.00025 -0.00172 0.02638 30 2S 0.00282 -0.00041 -0.00156 -0.00377 0.04218 16 17 18 19 20 16 2PX 0.29264 17 2PY 0.00000 0.29264 18 2PZ 0.00000 0.00000 0.11639 19 3S 0.00000 0.00000 0.00000 0.13521 20 3PX 0.07253 0.00000 0.00000 0.00000 0.04747 21 3PY 0.00000 0.07253 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.00492 0.00000 0.00000 23 5 H 1S 0.06066 0.02022 0.00493 0.02946 0.02843 24 2S 0.06402 0.02134 0.00465 0.05266 0.04421 25 6 H 1S 0.06066 0.02022 0.00493 0.02946 0.02843 26 2S 0.06402 0.02134 0.00465 0.05266 0.04421 27 7 H 1S -0.00028 -0.00009 -0.00046 -0.00043 -0.00176 28 2S -0.00203 -0.00068 -0.00352 0.00369 -0.00355 29 8 H 1S 0.00000 0.08088 0.00493 0.02946 0.00000 30 2S 0.00000 0.08536 0.00465 0.05266 0.00000 21 22 23 24 25 21 3PY 0.04747 22 3PZ 0.00000 0.00088 23 5 H 1S 0.00948 0.00054 0.21427 24 2S 0.01474 0.00072 0.15124 0.25040 25 6 H 1S 0.00948 0.00054 -0.00011 -0.00356 0.21427 26 2S 0.01474 0.00072 -0.00356 -0.01703 0.15124 27 7 H 1S -0.00059 -0.00086 0.00000 0.00023 0.00000 28 2S -0.00118 -0.00078 0.00027 0.00282 -0.00025 29 8 H 1S 0.03790 0.00054 -0.00011 -0.00356 -0.00011 30 2S 0.05894 0.00072 -0.00356 -0.01703 -0.00356 26 27 28 29 30 26 2S 0.25040 27 7 H 1S -0.00041 0.21719 28 2S -0.00156 0.06451 0.05694 29 8 H 1S -0.00356 0.00000 -0.00025 0.21427 30 2S -0.01703 -0.00041 -0.00156 0.15124 0.25040 Gross orbital populations: 1 1 1 N 1S 1.99696 2 2S 0.78503 3 2PX 0.81620 4 2PY 0.81620 5 2PZ 0.92702 6 3S 0.89295 7 3PX 0.44840 8 3PY 0.44840 9 3PZ 0.65049 10 2 H 1S 0.51483 11 2S 0.13626 12 3 H 1S 0.51483 13 2S 0.13626 14 4 B 1S 1.99579 15 2S 0.52459 16 2PX 0.61178 17 2PY 0.61178 18 2PZ 0.30513 19 3S 0.39513 20 3PX 0.24780 21 3PY 0.24780 22 3PZ 0.00918 23 5 H 1S 0.53114 24 2S 0.57422 25 6 H 1S 0.53114 26 2S 0.57422 27 7 H 1S 0.51483 28 2S 0.13626 29 8 H 1S 0.53114 30 2S 0.57422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.850843 0.310620 0.310620 0.092683 -0.031249 -0.031249 2 H 0.310620 0.403159 -0.024742 -0.012065 -0.002232 -0.002232 3 H 0.310620 -0.024742 0.403159 -0.012065 -0.002232 0.003325 4 B 0.092683 -0.012065 -0.012065 3.635182 0.419111 0.419111 5 H -0.031249 -0.002232 -0.002232 0.419111 0.767159 -0.024261 6 H -0.031249 -0.002232 0.003325 0.419111 -0.024261 0.767159 7 H 0.310620 -0.024742 -0.024742 -0.012065 0.003325 -0.002232 8 H -0.031249 0.003325 -0.002232 0.419111 -0.024261 -0.024261 7 8 1 N 0.310620 -0.031249 2 H -0.024742 0.003325 3 H -0.024742 -0.002232 4 B -0.012065 0.419111 5 H 0.003325 -0.024261 6 H -0.002232 -0.024261 7 H 0.403159 -0.002232 8 H -0.002232 0.767159 Mulliken charges: 1 1 N -0.781639 2 H 0.348907 3 H 0.348907 4 B 0.050996 5 H -0.105359 6 H -0.105359 7 H 0.348907 8 H -0.105359 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.265082 4 B -0.265082 APT charges: 1 1 N -0.413733 2 H 0.196183 3 H 0.196187 4 B 0.538970 5 H -0.237935 6 H -0.237935 7 H 0.196187 8 H -0.237933 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.174823 4 B -0.174834 Electronic spatial extent (au): = 118.1504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7778 Tot= 5.7778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7157 YY= -15.7157 ZZ= -16.0848 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1230 YY= 0.1230 ZZ= -0.2461 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.6193 ZZZ= 18.7699 XYY= 0.0000 XXY= -1.6193 XXZ= 8.2250 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.2250 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4676 YYYY= -34.4676 ZZZZ= -106.7293 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.5966 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4892 XXZZ= -23.6713 YYZZ= -23.6713 XXYZ= -0.5966 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043569258775D+01 E-N=-2.732155661878D+02 KE= 8.269954022778D+01 Symmetry A' KE= 7.854658346102D+01 Symmetry A" KE= 4.152956766763D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.407636 22.050936 2 (A1)--O -6.668472 10.847299 3 (A1)--O -0.955596 1.854500 4 (E)--O -0.553803 1.353381 5 (E)--O -0.553803 1.353381 6 (A1)--O -0.505511 1.225272 7 (A1)--O -0.345319 1.218806 8 (E)--O -0.266003 0.723097 9 (E)--O -0.266003 0.723097 10 (A1)--V 0.025039 1.026597 11 (E)--V 0.102304 1.062227 12 (E)--V 0.102304 1.062227 13 (A1)--V 0.186642 1.065183 14 (E)--V 0.224343 0.660821 15 (E)--V 0.224343 0.660821 16 (A1)--V 0.252579 1.254858 17 (E)--V 0.464720 1.406062 18 (E)--V 0.464720 1.406062 19 (A1)--V 0.503811 1.769425 20 (A1)--V 0.694473 2.084982 21 (E)--V 0.714903 1.903475 22 (E)--V 0.714903 1.903475 23 (A1)--V 0.831243 2.353367 24 (E)--V 0.857700 3.138439 25 (E)--V 0.857700 3.138439 26 (A1)--V 0.914849 2.809345 27 (A1)--V 1.039490 2.457505 28 (E)--V 1.074845 2.438723 29 (E)--V 1.074845 2.438723 30 (A1)--V 1.500108 3.055636 Total kinetic energy from orbitals= 8.269954022778D+01 Exact polarizability: 23.546 0.000 23.545 0.000 0.000 20.980 Approx polarizability: 29.437 0.000 29.437 0.000 0.000 23.013 ******************************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: nh3bh3frequency&mos 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 N 1 S Cor( 1S) 1.99956 -14.25499 2 N 1 S Val( 2S) 1.43380 -0.67109 3 N 1 S Ryd( 3S) 0.00071 1.39046 4 N 1 px Val( 2p) 1.44463 -0.28651 5 N 1 px Ryd( 3p) 0.00050 0.75874 6 N 1 py Val( 2p) 1.44463 -0.28651 7 N 1 py Ryd( 3p) 0.00050 0.75874 8 N 1 pz Val( 2p) 1.63281 -0.30992 9 N 1 pz Ryd( 3p) 0.00380 0.79404 10 H 2 S Val( 1S) 0.56169 0.09632 11 H 2 S Ryd( 2S) 0.00158 0.54450 12 H 3 S Val( 1S) 0.56169 0.09632 13 H 3 S Ryd( 2S) 0.00158 0.54450 14 B 4 S Cor( 1S) 1.99937 -6.58333 15 B 4 S Val( 2S) 0.84650 0.05086 16 B 4 S Ryd( 3S) 0.00025 0.79768 17 B 4 px Val( 2p) 0.96222 0.11191 18 B 4 px Ryd( 3p) 0.00110 0.44965 19 B 4 py Val( 2p) 0.96222 0.11191 20 B 4 py Ryd( 3p) 0.00110 0.44965 21 B 4 pz Val( 2p) 0.40915 0.09459 22 B 4 pz Ryd( 3p) 0.00149 0.48615 23 H 5 S Val( 1S) 1.05509 0.04400 24 H 5 S Ryd( 2S) 0.00019 0.79575 25 H 6 S Val( 1S) 1.05509 0.04400 26 H 6 S Ryd( 2S) 0.00019 0.79575 27 H 7 S Val( 1S) 0.56169 0.09632 28 H 7 S Ryd( 2S) 0.00158 0.54450 29 H 8 S Val( 1S) 1.05509 0.04400 30 H 8 S Ryd( 2S) 0.00019 0.79575 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96093 1.99956 5.95587 0.00550 7.96093 H 2 0.43673 0.00000 0.56169 0.00158 0.56327 H 3 0.43673 0.00000 0.56169 0.00158 0.56327 B 4 -0.18341 1.99937 3.18010 0.00394 5.18341 H 5 -0.05528 0.00000 1.05509 0.00019 1.05528 H 6 -0.05528 0.00000 1.05509 0.00019 1.05528 H 7 0.43673 0.00000 0.56169 0.00158 0.56327 H 8 -0.05528 0.00000 1.05509 0.00019 1.05528 ======================================================================= * Total * 0.00000 3.99894 13.98630 0.01476 18.00000 Natural Population -------------------------------------------------------- Core 3.99894 ( 99.9734% of 4) Valence 13.98630 ( 99.9021% of 14) Natural Minimal Basis 17.98524 ( 99.9180% of 18) Natural Rydberg Basis 0.01476 ( 0.0820% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.43)2p( 4.52) H 2 1S( 0.56) H 3 1S( 0.56) B 4 [core]2S( 0.85)2p( 2.33) H 5 1S( 1.06) H 6 1S( 1.06) H 7 1S( 0.56) H 8 1S( 1.06) 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 17.95556 0.04444 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99893 ( 99.973% of 4) Valence Lewis 13.95662 ( 99.690% of 14) ================== ============================ Total Lewis 17.95556 ( 99.753% of 18) ----------------------------------------------------- Valence non-Lewis 0.03588 ( 0.199% of 18) Rydberg non-Lewis 0.00857 ( 0.048% of 18) ================== ============================ Total non-Lewis 0.04444 ( 0.247% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99645) BD ( 1) N 1 - H 2 ( 72.16%) 0.8494* N 1 s( 21.53%)p 3.64( 78.47%) 0.0000 0.4640 0.0063 0.0000 0.0000 0.8164 0.0149 0.3435 0.0055 ( 27.84%) 0.5277* H 2 s(100.00%) 1.0000 -0.0014 2. (1.99645) BD ( 1) N 1 - H 3 ( 72.16%) 0.8494* N 1 s( 21.53%)p 3.64( 78.47%) 0.0000 -0.4640 -0.0063 0.7070 0.0129 0.4082 0.0074 -0.3435 -0.0055 ( 27.84%) 0.5277* H 3 s(100.00%) -1.0000 0.0014 3. (1.99361) BD ( 1) N 1 - B 4 ( 81.83%) 0.9046* N 1 s( 35.31%)p 1.83( 64.69%) -0.0001 -0.5941 0.0124 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0455 ( 18.17%) 0.4262* B 4 s( 15.33%)p 5.52( 84.67%) -0.0001 -0.3909 -0.0229 0.0000 0.0000 0.0000 0.0000 -0.9196 -0.0313 4. (1.99645) BD ( 1) N 1 - H 7 ( 72.16%) 0.8494* N 1 s( 21.53%)p 3.64( 78.47%) 0.0000 0.4640 0.0063 0.7070 0.0129 -0.4082 -0.0074 0.3435 0.0055 ( 27.84%) 0.5277* H 7 s(100.00%) 1.0000 -0.0014 5. (1.99122) BD ( 1) B 4 - H 5 ( 47.06%) 0.6860* B 4 s( 28.23%)p 2.54( 71.77%) 0.0000 0.5313 -0.0030 -0.7071 0.0070 0.4082 -0.0040 -0.2252 -0.0171 ( 52.94%) 0.7276* H 5 s(100.00%) 1.0000 0.0001 6. (1.99122) BD ( 1) B 4 - H 6 ( 47.06%) 0.6860* B 4 s( 28.23%)p 2.54( 71.77%) 0.0000 0.5313 -0.0030 0.7071 -0.0070 0.4082 -0.0040 -0.2252 -0.0171 ( 52.94%) 0.7276* H 6 s(100.00%) 1.0000 0.0001 7. (1.99122) BD ( 1) B 4 - H 8 ( 47.06%) 0.6860* B 4 s( 28.23%)p 2.54( 71.77%) 0.0000 0.5313 -0.0030 0.0000 0.0000 -0.8165 0.0081 -0.2252 -0.0171 ( 52.94%) 0.7276* H 8 s(100.00%) 1.0000 0.0001 8. (1.99956) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 9. (1.99937) CR ( 1) B 4 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 10. (0.00053) RY*( 1) N 1 s( 46.33%)p 1.16( 53.67%) 0.0000 0.0245 0.6802 0.0000 0.0000 0.0000 0.0000 -0.0338 -0.7318 11. (0.00002) RY*( 2) N 1 s( 53.76%)p 0.86( 46.24%) 12. (0.00001) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 13. (0.00001) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00158) RY*( 1) H 2 s(100.00%) 0.0014 1.0000 15. (0.00158) RY*( 1) H 3 s(100.00%) 0.0014 1.0000 16. (0.00103) RY*( 1) B 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0099 1.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00103) RY*( 2) B 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 1.0000 0.0000 0.0000 18. (0.00057) RY*( 3) B 4 s( 0.10%)p99.99( 99.90%) 0.0000 0.0148 0.0271 0.0000 0.0000 0.0000 0.0000 -0.0410 0.9987 19. (0.00004) RY*( 4) B 4 s( 99.87%)p 0.00( 0.13%) 20. (0.00019) RY*( 1) H 5 s(100.00%) -0.0001 1.0000 21. (0.00019) RY*( 1) H 6 s(100.00%) -0.0001 1.0000 22. (0.00158) RY*( 1) H 7 s(100.00%) 0.0014 1.0000 23. (0.00019) RY*( 1) H 8 s(100.00%) -0.0001 1.0000 24. (0.00804) BD*( 1) N 1 - H 2 ( 27.84%) 0.5277* N 1 s( 21.53%)p 3.64( 78.47%) 0.0000 -0.4640 -0.0063 0.0000 0.0000 -0.8164 -0.0149 -0.3435 -0.0055 ( 72.16%) -0.8494* H 2 s(100.00%) -1.0000 0.0014 25. (0.00804) BD*( 1) N 1 - H 3 ( 27.84%) 0.5277* N 1 s( 21.53%)p 3.64( 78.47%) 0.0000 0.4640 0.0063 -0.7070 -0.0129 -0.4082 -0.0074 0.3435 0.0055 ( 72.16%) -0.8494* H 3 s(100.00%) 1.0000 -0.0014 26. (0.00520) BD*( 1) N 1 - B 4 ( 18.17%) 0.4262* N 1 s( 35.31%)p 1.83( 64.69%) 0.0001 0.5941 -0.0124 0.0000 0.0000 0.0000 0.0000 -0.8030 0.0455 ( 81.83%) -0.9046* B 4 s( 15.33%)p 5.52( 84.67%) 0.0001 0.3909 0.0229 0.0000 0.0000 0.0000 0.0000 0.9196 0.0313 27. (0.00804) BD*( 1) N 1 - H 7 ( 27.84%) 0.5277* N 1 s( 21.53%)p 3.64( 78.47%) 0.0000 -0.4640 -0.0063 -0.7070 -0.0129 0.4082 0.0074 -0.3435 -0.0055 ( 72.16%) -0.8494* H 7 s(100.00%) -1.0000 0.0014 28. (0.00218) BD*( 1) B 4 - H 5 ( 52.94%) 0.7276* B 4 s( 28.23%)p 2.54( 71.77%) 0.0000 0.5313 -0.0030 -0.7071 0.0070 0.4082 -0.0040 -0.2252 -0.0171 ( 47.06%) -0.6860* H 5 s(100.00%) 1.0000 0.0001 29. (0.00218) BD*( 1) B 4 - H 6 ( 52.94%) 0.7276* B 4 s( 28.23%)p 2.54( 71.77%) 0.0000 0.5313 -0.0030 0.7071 -0.0070 0.4082 -0.0040 -0.2252 -0.0171 ( 47.06%) -0.6860* H 6 s(100.00%) 1.0000 0.0001 30. (0.00218) BD*( 1) B 4 - H 8 ( 52.94%) 0.7276* B 4 s( 28.23%)p 2.54( 71.77%) 0.0000 0.5313 -0.0030 0.0000 0.0000 -0.8165 0.0081 -0.2252 -0.0171 ( 47.06%) -0.6860* H 8 s(100.00%) 1.0000 0.0001 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) N 1 - H 2 69.0 90.0 67.2 90.0 1.8 -- -- -- 2. BD ( 1) N 1 - H 3 69.0 210.0 67.2 210.0 1.8 -- -- -- 4. BD ( 1) N 1 - H 7 69.0 330.0 67.2 330.0 1.8 -- -- -- 5. BD ( 1) B 4 - H 5 104.6 150.0 106.7 150.0 2.1 -- -- -- 6. BD ( 1) B 4 - H 6 104.6 30.0 106.7 30.0 2.1 -- -- -- 7. BD ( 1) B 4 - H 8 104.6 270.0 106.7 270.0 2.1 -- -- -- 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) N 1 - H 2 / 17. RY*( 2) B 4 0.54 1.13 0.022 1. BD ( 1) N 1 - H 2 / 26. BD*( 1) N 1 - B 4 0.99 0.94 0.027 2. BD ( 1) N 1 - H 3 / 26. BD*( 1) N 1 - B 4 0.99 0.94 0.027 3. BD ( 1) N 1 - B 4 / 14. RY*( 1) H 2 0.52 1.14 0.022 3. BD ( 1) N 1 - B 4 / 15. RY*( 1) H 3 0.52 1.14 0.022 3. BD ( 1) N 1 - B 4 / 22. RY*( 1) H 7 0.52 1.14 0.022 3. BD ( 1) N 1 - B 4 / 24. BD*( 1) N 1 - H 2 1.68 1.00 0.037 3. BD ( 1) N 1 - B 4 / 25. BD*( 1) N 1 - H 3 1.68 1.00 0.037 3. BD ( 1) N 1 - B 4 / 27. BD*( 1) N 1 - H 7 1.68 1.00 0.037 4. BD ( 1) N 1 - H 7 / 26. BD*( 1) N 1 - B 4 0.99 0.94 0.027 5. BD ( 1) B 4 - H 5 / 27. BD*( 1) N 1 - H 7 2.12 0.74 0.035 6. BD ( 1) B 4 - H 6 / 25. BD*( 1) N 1 - H 3 2.12 0.74 0.035 7. BD ( 1) B 4 - H 8 / 24. BD*( 1) N 1 - H 2 2.12 0.74 0.035 8. CR ( 1) N 1 / 14. RY*( 1) H 2 0.53 14.80 0.079 8. CR ( 1) N 1 / 15. RY*( 1) H 3 0.53 14.80 0.079 8. CR ( 1) N 1 / 18. RY*( 3) B 4 1.06 14.73 0.111 8. CR ( 1) N 1 / 22. RY*( 1) H 7 0.53 14.80 0.079 8. CR ( 1) N 1 / 26. BD*( 1) N 1 - B 4 0.66 14.52 0.088 9. CR ( 1) B 4 / 20. RY*( 1) H 5 0.55 7.38 0.057 9. CR ( 1) B 4 / 21. RY*( 1) H 6 0.55 7.38 0.057 9. CR ( 1) B 4 / 23. RY*( 1) H 8 0.55 7.38 0.057 9. CR ( 1) B 4 / 26. BD*( 1) N 1 - B 4 0.97 6.84 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) N 1 - H 2 1.99645 -0.68326 26(g),17(v) 2. BD ( 1) N 1 - H 3 1.99645 -0.68326 26(g) 3. BD ( 1) N 1 - B 4 1.99361 -0.59370 24(g),25(g),27(g),14(v) 15(v),22(v) 4. BD ( 1) N 1 - H 7 1.99645 -0.68326 26(g) 5. BD ( 1) B 4 - H 5 1.99122 -0.33904 27(v) 6. BD ( 1) B 4 - H 6 1.99122 -0.33904 25(v) 7. BD ( 1) B 4 - H 8 1.99122 -0.33904 24(v) 8. CR ( 1) N 1 1.99956 -14.25467 18(v),26(g),14(v),15(v) 22(v) 9. CR ( 1) B 4 1.99937 -6.58333 26(g),20(v),21(v),23(v) 10. RY*( 1) N 1 0.00053 1.18119 11. RY*( 2) N 1 0.00002 1.01007 12. RY*( 3) N 1 0.00001 0.75810 13. RY*( 4) N 1 0.00001 0.75810 14. RY*( 1) H 2 0.00158 0.54360 15. RY*( 1) H 3 0.00158 0.54360 16. RY*( 1) B 4 0.00103 0.45149 17. RY*( 2) B 4 0.00103 0.45149 18. RY*( 3) B 4 0.00057 0.47731 19. RY*( 4) B 4 0.00004 0.79592 20. RY*( 1) H 5 0.00019 0.79571 21. RY*( 1) H 6 0.00019 0.79571 22. RY*( 1) H 7 0.00158 0.54360 23. RY*( 1) H 8 0.00019 0.79571 24. BD*( 1) N 1 - H 2 0.00804 0.40226 25. BD*( 1) N 1 - H 3 0.00804 0.40226 26. BD*( 1) N 1 - B 4 0.00520 0.26105 27. BD*( 1) N 1 - H 7 0.00804 0.40226 28. BD*( 1) B 4 - H 5 0.00218 0.47763 29. BD*( 1) B 4 - H 6 0.00218 0.47763 30. BD*( 1) B 4 - H 8 0.00218 0.47763 ------------------------------- Total Lewis 17.95556 ( 99.7531%) Valence non-Lewis 0.03588 ( 0.1993%) Rydberg non-Lewis 0.00857 ( 0.0476%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -183.2938 -66.8079 -66.7947 -0.0053 0.0093 0.0138 Low frequencies --- 202.6720 660.5161 660.5187 Diagonal vibrational polarizability: 2.9947930 2.9946811 5.3217396 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 ?A ?A Frequencies -- 181.9268 660.5133 660.5159 Red. masses -- 1.0078 1.0427 1.0427 Frc consts -- 0.0197 0.2680 0.2680 IR Inten -- 0.0000 4.1376 4.1358 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.04 0.00 0.04 -0.01 0.00 2 1 0.45 0.00 0.00 -0.04 -0.17 0.56 -0.19 0.04 -0.12 3 1 -0.22 0.39 0.00 -0.03 -0.18 -0.39 -0.18 0.05 -0.42 4 5 0.00 0.00 0.00 0.01 0.03 0.00 0.03 -0.01 0.00 5 1 -0.18 -0.32 0.00 -0.05 -0.15 -0.14 -0.12 0.01 0.46 6 1 -0.18 0.32 0.00 -0.01 -0.14 -0.32 -0.13 0.05 -0.35 7 1 -0.22 -0.39 0.00 -0.05 -0.18 -0.17 -0.17 0.03 0.55 8 1 0.36 0.00 0.00 -0.04 -0.11 0.47 -0.16 0.02 -0.10 4 5 6 ?A E E Frequencies -- 661.3615 1093.0984 1093.0995 Red. masses -- 5.5032 1.3356 1.3356 Frc consts -- 1.4182 0.9402 0.9402 IR Inten -- 15.8662 54.9730 54.9729 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.39 0.08 -0.06 0.00 0.06 0.08 0.00 2 1 0.00 0.01 0.34 -0.09 0.05 -0.29 -0.07 -0.07 0.38 3 1 -0.01 -0.01 0.33 -0.08 0.07 -0.19 -0.05 -0.08 -0.45 4 5 0.00 0.00 -0.50 -0.11 0.08 0.00 -0.08 -0.11 0.00 5 1 -0.04 0.02 -0.29 0.02 -0.04 -0.60 0.09 0.15 -0.08 6 1 0.04 0.02 -0.29 0.09 -0.14 0.23 -0.01 0.07 0.55 7 1 0.01 -0.01 0.33 -0.06 0.05 0.48 -0.06 -0.09 0.06 8 1 0.00 -0.04 -0.28 0.14 -0.02 0.36 0.11 0.03 -0.48 7 8 9 A1 E E Frequencies -- 1195.3644 1202.1648 1202.1681 Red. masses -- 1.1356 1.0580 1.0580 Frc consts -- 0.9560 0.9008 0.9008 IR Inten -- 106.2821 2.3221 2.3216 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 2 1 0.00 -0.01 0.05 0.00 0.00 -0.02 -0.01 0.00 0.01 3 1 0.01 0.00 0.05 0.00 -0.01 0.02 0.00 0.01 0.02 4 5 0.00 0.00 0.11 -0.02 -0.07 0.00 -0.07 0.02 0.00 5 1 0.15 -0.09 -0.54 0.39 0.61 -0.07 -0.02 0.21 0.29 6 1 -0.15 -0.09 -0.54 -0.34 0.40 -0.21 0.19 -0.51 -0.20 7 1 -0.01 0.00 0.05 -0.01 -0.01 0.01 0.00 0.00 -0.02 8 1 0.00 0.17 -0.54 0.21 -0.13 0.28 0.72 0.04 -0.08 10 11 12 A1 E E Frequencies -- 1407.0136 1734.5418 1734.5422 Red. masses -- 1.1661 1.0636 1.0636 Frc consts -- 1.3602 1.8854 1.8854 IR Inten -- 151.8292 39.2607 39.2611 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 0.20 -0.54 0.76 0.00 0.00 0.00 0.13 -0.27 3 1 -0.17 -0.10 -0.54 0.09 -0.39 -0.23 0.39 -0.54 0.13 4 5 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.00 6 1 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.01 -0.01 0.00 7 1 0.17 -0.10 -0.54 0.09 0.39 0.23 -0.39 -0.54 0.13 8 1 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 13 14 15 A1 E E Frequencies -- 2475.3068 2540.7130 2540.7213 Red. masses -- 1.0225 1.1162 1.1162 Frc consts -- 3.6911 4.2454 4.2454 IR Inten -- 63.5074 255.6139 255.5648 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 3 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 4 5 0.00 0.00 0.04 0.10 -0.02 0.00 0.02 0.10 0.00 5 1 -0.48 0.28 -0.15 -0.65 0.38 -0.21 0.20 -0.10 0.06 6 1 0.48 0.28 -0.15 -0.49 -0.30 0.16 -0.47 -0.26 0.15 7 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 8 1 0.00 -0.56 -0.15 0.02 0.18 0.05 0.00 -0.76 -0.21 16 17 18 A1 E E Frequencies -- 3469.1721 3588.4304 3588.4307 Red. masses -- 1.0248 1.0898 1.0898 Frc consts -- 7.2671 8.2679 8.2679 IR Inten -- 0.4604 19.8683 19.8682 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 -0.08 0.00 0.08 0.00 0.00 2 1 0.00 0.55 0.17 0.00 0.76 0.28 0.03 0.00 0.00 3 1 -0.48 -0.28 0.17 0.34 0.17 -0.14 -0.57 -0.34 0.24 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.48 -0.28 0.17 -0.35 0.17 -0.14 -0.56 0.34 -0.24 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 5 and mass 11.00931 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55510 103.16212 103.16212 X 0.00000 -0.60101 0.79924 Y 0.00000 0.79924 0.60101 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52732 0.83959 0.83959 Rotational constants (GHZ): 73.49761 17.49422 17.49422 Zero-point vibrational energy 185595.1 (Joules/Mol) 44.35830 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 261.75 950.33 950.33 951.55 1572.72 (Kelvin) 1572.72 1719.86 1729.64 1729.65 2024.38 2495.62 2495.62 3561.41 3655.51 3655.53 4991.36 5162.94 5162.94 Zero-point correction= 0.070689 (Hartree/Particle) Thermal correction to Energy= 0.074613 Thermal correction to Enthalpy= 0.075557 Thermal correction to Gibbs Free Energy= 0.048046 Sum of electronic and zero-point Energies= -83.123141 Sum of electronic and thermal Energies= -83.119218 Sum of electronic and thermal Enthalpies= -83.118274 Sum of electronic and thermal Free Energies= -83.145785 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.820 11.904 57.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 45.043 5.942 3.656 Vibration 1 0.630 1.864 2.309 Q Log10(Q) Ln(Q) Total Bot 0.795335D-22 -22.099450 -50.885864 Total V=0 0.260240D+11 10.415373 23.982283 Vib (Bot) 0.606025D-32 -32.217510 -74.183557 Vib (Bot) 1 0.110328D+01 0.042687 0.098289 Vib (V=0) 0.198296D+01 0.297314 0.684590 Vib (V=0) 1 0.171129D+01 0.233324 0.537249 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192893D+04 3.285316 7.564720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.010306474 2 1 0.000000000 0.003781462 -0.002463782 3 1 -0.003274842 -0.001890731 -0.002463782 4 5 0.000000000 0.000000000 0.000357056 5 1 -0.000510293 0.000294618 -0.001090728 6 1 0.000510293 0.000294618 -0.001090728 7 1 0.003274842 -0.001890731 -0.002463782 8 1 0.000000000 -0.000589235 -0.001090728 ------------------------------------------------------------------- Cartesian Forces: Max 0.010306474 RMS 0.002677612 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 --- 0.00126 0.01865 0.01865 0.04691 0.05892 Eigenvalues --- 0.05892 0.09092 0.09092 0.13014 0.15414 Eigenvalues --- 0.15414 0.20928 0.30914 0.51094 0.51094 Eigenvalues --- 0.60398 0.94790 0.94790 Angle between quadratic step and forces= 23.37 degrees. ClnCor: largest displacement from symmetrization is 1.71D-06 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 8. TrRot= 0.000000 0.000000 0.007074 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.38225 0.01031 0.00000 0.03261 0.03968 1.42193 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.79649 0.00378 0.00000 0.02248 0.02248 1.81896 Z2 2.07264 -0.00246 0.00000 -0.02110 -0.01402 2.05862 X3 -1.55580 -0.00327 0.00000 -0.01946 -0.01946 -1.57527 Y3 -0.89824 -0.00189 0.00000 -0.01124 -0.01124 -0.90948 Z3 2.07264 -0.00246 0.00000 -0.02110 -0.01402 2.05862 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -1.77090 0.00036 0.00000 0.00237 0.00944 -1.76146 X5 -1.91588 -0.00051 0.00000 -0.00020 -0.00020 -1.91608 Y5 1.10613 0.00029 0.00000 0.00012 0.00012 1.10625 Z5 -2.34639 -0.00109 0.00000 -0.00942 -0.00235 -2.34874 X6 1.91588 0.00051 0.00000 0.00020 0.00020 1.91608 Y6 1.10613 0.00029 0.00000 0.00012 0.00012 1.10625 Z6 -2.34639 -0.00109 0.00000 -0.00942 -0.00235 -2.34874 X7 1.55580 0.00327 0.00000 0.01946 0.01946 1.57527 Y7 -0.89824 -0.00189 0.00000 -0.01124 -0.01124 -0.90948 Z7 2.07264 -0.00246 0.00000 -0.02110 -0.01402 2.05862 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -2.21227 -0.00059 0.00000 -0.00023 -0.00023 -2.21250 Z8 -2.34639 -0.00109 0.00000 -0.00942 -0.00235 -2.34874 Item Value Threshold Converged? Maximum Force 0.010306 0.000450 NO RMS Force 0.002678 0.000300 NO Maximum Displacement 0.039682 0.001800 NO RMS Displacement 0.012560 0.001200 NO Predicted change in Energy=-3.895381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-109|Freq|RB3LYP|6-31G|B1H6N1|EM2216|03-May- 2018|0||# freq b3lyp/6-31g pop=(nbo,full) geom=connectivity||nh3bh3fre quency&mos||0,1|N,0.,0.,0.731455|H,0.,0.95066,1.096794|H,-0.8232957104 ,-0.47533,1.096794|B,0.,0.,-0.937118|H,-1.0138389049,0.5853401647,-1.2 41658|H,1.0138389049,0.5853401647,-1.241658|H,0.8232957104,-0.47533,1. 096794|H,0.,-1.1706803293,-1.241658||Version=EM64W-G09RevD.01|State=1- A1|HF=-83.1938306|RMSD=9.630e-009|RMSF=2.678e-003|ZeroPoint=0.0706895| Thermal=0.0746126|Dipole=0.,0.,2.2731582|DipoleDeriv=-0.2353576,0.,0., 0.,-0.235379,0.0000247,0.,-0.0000024,-0.7704638,0.2305174,0.,0.,0.,0.1 597824,-0.0624754,0.,-0.0881718,0.1982486,0.1774666,-0.0306273,0.0541, 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0.00246378,0.,0.,-0.00035706,0.00051029,-0.00029462,0.00109073,-0.0005 1029,-0.00029462,0.00109073,-0.00327484,0.00189073,0.00246378,0.,0.000 58924,0.00109073|||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 13:34:49 2018.