Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3712. 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 08-May-2019 ****************************************** %chk=H:\2ndyearcomp\priya_nh3bh3_sym_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- nh3bh3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17079 -1.25499 H 1.01393 -0.58539 -1.25499 H -1.01393 -0.58539 -1.25499 H 0. -0.9682 1.08853 H 0.83848 0.4841 1.08853 H -0.83848 0.4841 1.08853 B 0. 0. -0.94152 N 0. 0. 0.74385 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 0.000000 1.170787 -1.254993 2 1 0 1.013931 -0.585394 -1.254993 3 1 0 -1.013931 -0.585394 -1.254993 4 1 0 0.000000 -0.968196 1.088533 5 1 0 0.838482 0.484098 1.088533 6 1 0 -0.838482 0.484098 1.088533 7 5 0 0.000000 0.000000 -0.941516 8 7 0 0.000000 0.000000 0.743848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027863 0.000000 3 H 2.027863 2.027863 0.000000 4 H 3.172911 2.581997 2.581997 0.000000 5 H 2.581997 2.581997 3.172911 1.676964 0.000000 6 H 2.581997 3.172911 2.581997 1.676964 1.676964 7 B 1.212027 1.212027 1.212027 2.249111 2.249111 8 N 2.316486 2.316486 2.316486 1.027721 1.027721 6 7 8 6 H 0.000000 7 B 2.249111 0.000000 8 N 1.027721 1.685364 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 1 0 0.000000 -1.170787 -1.254992 2 1 0 -1.013931 0.585394 -1.254992 3 1 0 1.013931 0.585394 -1.254992 4 1 0 0.000000 0.968196 1.088534 5 1 0 -0.838482 -0.484098 1.088534 6 1 0 0.838482 -0.484098 1.088534 7 5 0 0.000000 0.000000 -0.941515 8 7 0 0.000000 0.000000 0.743849 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4181877 17.2281416 17.2281416 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1375211178 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= 60 RedAO= T EigKep= 1.13D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2241527746 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0112 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2562281. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.40D+01 1.99D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.62D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.40D-03 1.48D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.23D-06 7.44D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.02D-08 3.46D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.97D-12 7.76D-07. 2 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.44D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 85 with 15 vectors. Isotropic polarizability for W= 0.000000 23.89 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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41458 -6.67628 -0.94080 -0.54610 -0.54610 Alpha occ. eigenvalues -- -0.49797 -0.34588 -0.26674 -0.26674 Alpha virt. eigenvalues -- 0.02592 0.10393 0.10393 0.18159 0.22017 Alpha virt. eigenvalues -- 0.22017 0.24730 0.45528 0.45528 0.47668 Alpha virt. eigenvalues -- 0.65630 0.65630 0.66521 0.77394 0.79728 Alpha virt. eigenvalues -- 0.79728 0.88830 0.95517 0.95517 0.99809 Alpha virt. eigenvalues -- 1.18456 1.18456 1.43348 1.54804 1.54804 Alpha virt. eigenvalues -- 1.65031 1.76132 1.76132 1.99110 2.08693 Alpha virt. eigenvalues -- 2.15473 2.15473 2.27411 2.27411 2.29052 Alpha virt. eigenvalues -- 2.44024 2.44024 2.45324 2.67341 2.68975 Alpha virt. eigenvalues -- 2.68975 2.89198 2.89198 3.03025 3.15382 Alpha virt. eigenvalues -- 3.21202 3.21202 3.37949 3.37949 3.64045 Alpha virt. eigenvalues -- 4.10500 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41458 -6.67628 -0.94080 -0.54610 -0.54610 1 1 H 1S 0.00004 -0.00064 0.00777 0.00000 -0.01971 2 2S 0.00008 0.00505 0.00799 0.00000 -0.01885 3 3PX 0.00000 0.00000 0.00000 0.00089 0.00000 4 3PY 0.00001 0.00029 0.00133 0.00000 -0.00047 5 3PZ -0.00002 0.00009 0.00088 0.00000 -0.00065 6 2 H 1S 0.00004 -0.00064 0.00777 -0.01707 0.00986 7 2S 0.00008 0.00505 0.00799 -0.01632 0.00942 8 3PX 0.00001 0.00025 0.00115 -0.00013 0.00059 9 3PY -0.00001 -0.00014 -0.00066 0.00059 0.00055 10 3PZ -0.00002 0.00009 0.00088 -0.00056 0.00032 11 3 H 1S 0.00004 -0.00064 0.00777 0.01707 0.00986 12 2S 0.00008 0.00505 0.00799 0.01632 0.00942 13 3PX -0.00001 -0.00025 -0.00115 -0.00013 -0.00059 14 3PY -0.00001 -0.00014 -0.00066 -0.00059 0.00055 15 3PZ -0.00002 0.00009 0.00088 0.00056 0.00032 16 4 H 1S 0.00023 0.00010 0.13620 0.00000 0.27407 17 2S -0.00040 0.00136 0.01242 0.00000 0.15495 18 3PX 0.00000 0.00000 0.00000 0.01178 0.00000 19 3PY 0.00006 -0.00013 -0.01824 0.00000 -0.00997 20 3PZ 0.00002 -0.00022 -0.00491 0.00000 -0.00624 21 5 H 1S 0.00023 0.00010 0.13620 -0.23736 -0.13704 22 2S -0.00040 0.00136 0.01242 -0.13419 -0.07748 23 3PX -0.00005 0.00011 0.01579 -0.00453 -0.00942 24 3PY -0.00003 0.00006 0.00912 -0.00942 0.00634 25 3PZ 0.00002 -0.00022 -0.00491 0.00540 0.00312 26 6 H 1S 0.00023 0.00010 0.13620 0.23736 -0.13704 27 2S -0.00040 0.00136 0.01242 0.13419 -0.07748 28 3PX 0.00005 -0.00011 -0.01579 -0.00453 0.00942 29 3PY -0.00003 0.00006 0.00912 0.00942 0.00634 30 3PZ 0.00002 -0.00022 -0.00491 -0.00540 0.00312 31 7 B 1S -0.00001 0.99300 -0.02682 0.00000 0.00000 32 2S -0.00018 0.05622 0.03767 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04625 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04625 35 2PZ 0.00019 0.00146 0.04080 0.00000 0.00000 36 3S -0.00070 -0.02592 -0.01934 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00115 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00115 39 3PZ -0.00023 -0.00127 -0.00896 0.00000 0.00000 40 4XX 0.00000 -0.00916 -0.00334 0.00000 0.00070 41 4YY 0.00000 -0.00916 -0.00334 0.00000 -0.00070 42 4ZZ 0.00044 -0.00922 0.01302 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00080 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00704 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00704 46 8 N 1S 0.99265 -0.00009 -0.20497 0.00000 0.00000 47 2S 0.03468 0.00006 0.42933 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.49293 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.49293 50 2PZ 0.00079 0.00036 0.05852 0.00000 0.00000 51 3S 0.00447 0.00139 0.43970 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.25372 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.25372 54 3PZ -0.00033 -0.00168 0.01867 0.00000 0.00000 55 4XX -0.00828 -0.00017 -0.00829 0.00000 -0.01248 56 4YY -0.00828 -0.00017 -0.00829 0.00000 0.01248 57 4ZZ -0.00844 -0.00058 -0.00828 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.01442 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.01806 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01806 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.49797 -0.34588 -0.26674 -0.26674 0.02592 1 1 H 1S -0.10346 0.13448 0.00000 -0.27176 0.01806 2 2S -0.07912 0.14385 0.00000 -0.31803 -0.10333 3 3PX 0.00000 0.00000 0.00542 0.00000 0.00000 4 3PY -0.00743 0.00583 0.00000 -0.00550 0.00165 5 3PZ -0.00302 -0.00073 0.00000 -0.00495 -0.00455 6 2 H 1S -0.10346 0.13448 -0.23535 0.13588 0.01806 7 2S -0.07912 0.14385 -0.27542 0.15902 -0.10333 8 3PX -0.00643 0.00505 -0.00277 0.00473 0.00143 9 3PY 0.00371 -0.00291 0.00473 0.00269 -0.00083 10 3PZ -0.00302 -0.00073 -0.00429 0.00247 -0.00455 11 3 H 1S -0.10346 0.13448 0.23535 0.13588 0.01806 12 2S -0.07912 0.14385 0.27542 0.15902 -0.10333 13 3PX 0.00643 -0.00505 -0.00277 -0.00473 -0.00143 14 3PY 0.00371 -0.00291 -0.00473 0.00269 -0.00083 15 3PZ -0.00302 -0.00073 0.00429 0.00247 -0.00455 16 4 H 1S 0.06322 0.04123 0.00000 -0.06429 -0.07094 17 2S 0.03250 0.06190 0.00000 -0.06618 -0.83384 18 3PX 0.00000 0.00000 -0.00151 0.00000 0.00000 19 3PY -0.00587 -0.00294 0.00000 0.00130 -0.01206 20 3PZ 0.00816 0.01021 0.00000 -0.00237 -0.00174 21 5 H 1S 0.06322 0.04123 0.05568 0.03215 -0.07094 22 2S 0.03250 0.06190 0.05731 0.03309 -0.83384 23 3PX 0.00509 0.00254 0.00060 0.00122 0.01045 24 3PY 0.00294 0.00147 0.00122 -0.00081 0.00603 25 3PZ 0.00816 0.01021 0.00205 0.00118 -0.00174 26 6 H 1S 0.06322 0.04123 -0.05568 0.03215 -0.07094 27 2S 0.03250 0.06190 -0.05731 0.03309 -0.83384 28 3PX -0.00509 -0.00254 0.00060 -0.00122 -0.01045 29 3PY 0.00294 0.00147 -0.00122 -0.00081 0.00603 30 3PZ 0.00816 0.01021 -0.00205 0.00118 -0.00174 31 7 B 1S 0.16242 -0.09195 0.00000 0.00000 -0.01390 32 2S -0.24541 0.15894 0.00000 0.00000 0.02039 33 2PX 0.00000 0.00000 0.37422 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.37422 0.00000 35 2PZ -0.06679 -0.23440 0.00000 0.00000 -0.11489 36 3S -0.16267 0.13438 0.00000 0.00000 0.20530 37 3PX 0.00000 0.00000 0.15856 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15856 0.00000 39 3PZ -0.01428 -0.05091 0.00000 0.00000 -0.22306 40 4XX 0.00249 0.01739 0.00000 0.02094 -0.00126 41 4YY 0.00249 0.01739 0.00000 -0.02094 -0.00126 42 4ZZ -0.00926 -0.03109 0.00000 0.00000 -0.00555 43 4XY 0.00000 0.00000 0.02418 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00643 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00643 0.00000 46 8 N 1S 0.00904 0.04834 0.00000 0.00000 -0.13261 47 2S -0.01747 -0.11582 0.00000 0.00000 0.20456 48 2PX 0.00000 0.00000 -0.07123 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.07123 0.00000 50 2PZ 0.38206 0.39244 0.00000 0.00000 0.15554 51 3S -0.04048 -0.22149 0.00000 0.00000 1.74877 52 3PX 0.00000 0.00000 -0.02424 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.02424 0.00000 54 3PZ 0.24317 0.26765 0.00000 0.00000 0.27924 55 4XX 0.00161 -0.00030 0.00000 0.00535 -0.04093 56 4YY 0.00161 -0.00030 0.00000 -0.00535 -0.04093 57 4ZZ -0.00402 0.00941 0.00000 0.00000 -0.02793 58 4XY 0.00000 0.00000 0.00618 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01511 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01511 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10393 0.10393 0.18159 0.22017 0.22017 1 1 H 1S 0.00000 -0.00541 0.04107 0.00000 0.10491 2 2S 0.00000 0.03565 0.25710 0.00000 1.88294 3 3PX -0.00227 0.00000 0.00000 0.01710 0.00000 4 3PY 0.00000 0.00042 -0.00375 0.00000 -0.00009 5 3PZ 0.00000 0.00341 0.01331 0.00000 -0.00046 6 2 H 1S 0.00469 0.00271 0.04107 0.09086 -0.05246 7 2S -0.03088 -0.01783 0.25710 1.63068 -0.94147 8 3PX -0.00088 0.00080 -0.00325 0.00421 0.00745 9 3PY -0.00080 0.00181 0.00188 0.00745 0.01280 10 3PZ -0.00295 -0.00171 0.01331 -0.00040 0.00023 11 3 H 1S -0.00469 0.00271 0.04107 -0.09086 -0.05246 12 2S 0.03088 -0.01783 0.25710 -1.63068 -0.94147 13 3PX -0.00088 -0.00080 0.00325 0.00421 -0.00745 14 3PY 0.00080 0.00181 0.00188 -0.00745 0.01280 15 3PZ 0.00295 -0.00171 0.01331 0.00040 0.00023 16 4 H 1S 0.00000 0.14006 -0.04811 0.00000 -0.05461 17 2S 0.00000 1.54819 -0.41775 0.00000 -0.12060 18 3PX 0.00876 0.00000 0.00000 -0.00113 0.00000 19 3PY 0.00000 0.00510 -0.00218 0.00000 -0.00100 20 3PZ 0.00000 0.00563 0.00443 0.00000 -0.01864 21 5 H 1S 0.12129 -0.07003 -0.04811 0.04729 0.02730 22 2S 1.34077 -0.77410 -0.41775 0.10444 0.06030 23 3PX -0.00163 0.00600 0.00189 -0.00103 0.00006 24 3PY -0.00600 -0.00530 0.00109 0.00006 -0.00110 25 3PZ 0.00488 -0.00282 0.00443 0.01614 0.00932 26 6 H 1S -0.12129 -0.07003 -0.04811 -0.04729 0.02730 27 2S -1.34077 -0.77410 -0.41775 -0.10444 0.06030 28 3PX -0.00163 -0.00600 -0.00189 -0.00103 -0.00006 29 3PY 0.00600 -0.00530 0.00109 -0.00006 -0.00110 30 3PZ -0.00488 -0.00282 0.00443 -0.01614 0.00932 31 7 B 1S 0.00000 0.00000 -0.04368 0.00000 0.00000 32 2S 0.00000 0.00000 0.04175 0.00000 0.00000 33 2PX 0.03044 0.00000 0.00000 0.30514 0.00000 34 2PY 0.00000 -0.03044 0.00000 0.00000 0.30514 35 2PZ 0.00000 0.00000 0.37392 0.00000 0.00000 36 3S 0.00000 0.00000 0.27511 0.00000 0.00000 37 3PX -0.13892 0.00000 0.00000 1.87769 0.00000 38 3PY 0.00000 0.13892 0.00000 0.00000 1.87769 39 3PZ 0.00000 0.00000 1.33353 0.00000 0.00000 40 4XX 0.00000 -0.00446 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0.00028 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00056 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 8 N 1S -0.00164 0.00005 -0.00025 -0.00008 -0.00005 47 2S 0.02648 -0.00203 0.00327 0.00109 0.00072 48 2PX 0.06280 0.02233 0.00093 0.00189 0.00072 49 2PY 0.02093 0.00744 0.00189 0.00017 0.00024 50 2PZ 0.01031 0.00489 0.00110 0.00037 0.00114 51 3S 0.03864 -0.01335 0.00214 0.00071 0.00068 52 3PX 0.05548 0.03119 -0.00006 0.00059 0.00023 53 3PY 0.01849 0.01040 0.00059 0.00054 0.00008 54 3PZ 0.01072 0.00894 0.00039 0.00013 0.00187 55 4XX 0.00064 0.00092 0.00000 -0.00009 -0.00001 56 4YY -0.00129 -0.00095 -0.00012 0.00000 -0.00002 57 4ZZ -0.00036 0.00027 -0.00005 -0.00002 0.00001 58 4XY 0.00183 0.00023 0.00003 -0.00002 0.00002 59 4XZ 0.00177 0.00024 0.00003 0.00006 -0.00002 60 4YZ 0.00059 0.00008 0.00006 0.00001 -0.00001 31 32 33 34 35 31 7 B 1S 2.04322 32 2S 0.00015 0.18014 33 2PX 0.00000 0.00000 0.28436 34 2PY 0.00000 0.00000 0.00000 0.28436 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12214 36 3S -0.02544 0.10020 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07394 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07394 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01561 40 4XX -0.00186 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00186 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00390 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00004 0.00000 0.00000 -0.00085 47 2S -0.00001 0.00037 0.00000 0.00000 0.01497 48 2PX 0.00000 0.00000 -0.00034 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00034 0.00000 50 2PZ -0.00019 0.00686 0.00000 0.00000 0.04296 51 3S 0.00025 -0.00450 0.00000 0.00000 0.04234 52 3PX 0.00000 0.00000 0.00106 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00106 0.00000 54 3PZ -0.00262 0.01548 0.00000 0.00000 0.05648 55 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00009 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00009 57 4ZZ -0.00004 0.00087 0.00000 0.00000 -0.00138 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00092 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00092 0.00000 36 37 38 39 40 36 3S 0.09113 37 3PX 0.00000 0.05029 38 3PY 0.00000 0.00000 0.05029 39 3PZ 0.00000 0.00000 0.00000 0.00575 40 4XX 0.00282 0.00000 0.00000 0.00000 0.00169 41 4YY 0.00282 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00338 0.00000 0.00000 0.00000 -0.00035 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00056 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00860 0.00000 0.00000 0.00180 -0.00013 48 2PX 0.00000 -0.00261 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00261 0.00000 0.00000 50 2PZ 0.00263 0.00000 0.00000 0.00704 -0.00046 51 3S -0.02701 0.00000 0.00000 0.00956 -0.00156 52 3PX 0.00000 -0.00341 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00341 0.00000 0.00000 54 3PZ 0.00365 0.00000 0.00000 0.00867 -0.00324 55 4XX -0.00005 0.00000 0.00000 0.00005 0.00001 56 4YY -0.00005 0.00000 0.00000 0.00005 0.00000 57 4ZZ 0.00106 0.00000 0.00000 -0.00026 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00049 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00049 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00169 42 4ZZ -0.00035 0.00261 43 4XY 0.00000 0.00000 0.00117 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 47 2S -0.00013 0.00326 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00055 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00055 50 2PZ -0.00046 0.00707 0.00000 0.00000 0.00000 51 3S -0.00156 0.00790 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00074 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00074 54 3PZ -0.00324 0.00908 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00002 0.00000 0.00000 0.00000 57 4ZZ 0.00002 -0.00027 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 46 47 48 49 50 46 8 N 1S 2.05958 47 2S -0.02637 0.39849 48 2PX 0.00000 0.00000 0.49611 49 2PY 0.00000 0.00000 0.00000 0.49611 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60679 51 3S -0.03326 0.33392 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13168 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13168 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20671 55 4XX -0.00066 -0.00489 0.00000 0.00000 0.00000 56 4YY -0.00066 -0.00489 0.00000 0.00000 0.00000 57 4ZZ -0.00063 -0.00619 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48810 52 3PX 0.00000 0.12992 53 3PY 0.00000 0.00000 0.12992 54 3PZ 0.00000 0.00000 0.00000 0.26223 55 4XX -0.00494 0.00000 0.00000 0.00000 0.00065 56 4YY -0.00494 0.00000 0.00000 0.00000 -0.00003 57 4ZZ -0.00750 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00065 57 4ZZ 0.00009 0.00049 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00111 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 Gross orbital populations: 1 1 1 H 1S 0.52171 2 2S 0.58798 3 3PX 0.00107 4 3PY 0.00361 5 3PZ 0.00092 6 2 H 1S 0.52171 7 2S 0.58798 8 3PX 0.00297 9 3PY 0.00171 10 3PZ 0.00092 11 3 H 1S 0.52171 12 2S 0.58798 13 3PX 0.00297 14 3PY 0.00171 15 3PZ 0.00092 16 4 H 1S 0.50276 17 2S 0.16830 18 3PX 0.00389 19 3PY 0.01326 20 3PZ 0.00640 21 5 H 1S 0.50276 22 2S 0.16830 23 3PX 0.01092 24 3PY 0.00623 25 3PZ 0.00640 26 6 H 1S 0.50276 27 2S 0.16830 28 3PX 0.01092 29 3PY 0.00623 30 3PZ 0.00640 31 7 B 1S 1.99160 32 2S 0.51452 33 2PX 0.60124 34 2PY 0.60124 35 2PZ 0.30903 36 3S 0.34239 37 3PX 0.25821 38 3PY 0.25821 39 3PZ 0.04405 40 4XX 0.01252 41 4YY 0.01252 42 4ZZ 0.00829 43 4XY 0.00951 44 4XZ 0.00284 45 4YZ 0.00284 46 8 N 1S 1.99169 47 2S 0.78626 48 2PX 0.80329 49 2PY 0.80329 50 2PZ 0.92467 51 3S 0.85325 52 3PX 0.43473 53 3PY 0.43473 54 3PZ 0.58416 55 4XX -0.01028 56 4YY -0.01028 57 4ZZ -0.01320 58 4XY 0.00463 59 4XZ 0.00719 60 4YZ 0.00719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.764854 -0.020294 -0.020294 0.003146 -0.001277 -0.001277 2 H -0.020294 0.764854 -0.020294 -0.001277 -0.001277 0.003146 3 H -0.020294 -0.020294 0.764854 -0.001277 0.003146 -0.001277 4 H 0.003146 -0.001277 -0.001277 0.415194 -0.020341 -0.020341 5 H -0.001277 -0.001277 0.003146 -0.020341 0.415194 -0.020341 6 H -0.001277 0.003146 -0.001277 -0.020341 -0.020341 0.415194 7 B 0.417153 0.417153 0.417153 -0.017476 -0.017476 -0.017476 8 N -0.026727 -0.026727 -0.026727 0.336983 0.336983 0.336983 7 8 1 H 0.417153 -0.026727 2 H 0.417153 -0.026727 3 H 0.417153 -0.026727 4 H -0.017476 0.336983 5 H -0.017476 0.336983 6 H -0.017476 0.336983 7 B 3.589622 0.180348 8 N 0.180348 6.490203 Mulliken charges: 1 1 H -0.115285 2 H -0.115285 3 H -0.115285 4 H 0.305391 5 H 0.305391 6 H 0.305391 7 B 0.031000 8 N -0.601318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314854 8 N 0.314854 APT charges: 1 1 H -0.235974 2 H -0.235973 3 H -0.235973 4 H 0.185595 5 H 0.185599 6 H 0.185599 7 B 0.532944 8 N -0.381827 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.174977 8 N 0.174966 Electronic spatial extent (au): = 119.1585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5122 Tot= 5.5122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5142 YY= -15.5142 ZZ= -16.3225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2694 YY= 0.2694 ZZ= -0.5389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.6706 ZZZ= 18.1165 XYY= 0.0000 XXY= -1.6706 XXZ= 8.1965 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1965 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3554 YYYY= -34.3554 ZZZZ= -108.9104 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.8691 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4518 XXZZ= -23.7812 YYZZ= -23.7812 XXYZ= -0.8691 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.013752111785D+01 E-N=-2.723315610282D+02 KE= 8.229887183580D+01 Symmetry A' KE= 7.818017067324D+01 Symmetry A" KE= 4.118701162554D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.414579 21.957571 2 (A1)--O -6.676278 10.799882 3 (A1)--O -0.940804 1.852448 4 (E)--O -0.546103 1.338238 5 (E)--O -0.546103 1.338238 6 (A1)--O -0.497971 1.194330 7 (A1)--O -0.345877 1.226503 8 (E)--O -0.266744 0.721113 9 (E)--O -0.266744 0.721113 10 (A1)--V 0.025920 1.077358 11 (E)--V 0.103931 1.061719 12 (E)--V 0.103931 1.061719 13 (A1)--V 0.181593 1.122167 14 (E)--V 0.220166 0.669250 15 (E)--V 0.220166 0.669250 16 (A1)--V 0.247298 1.179865 17 (E)--V 0.455276 1.390129 18 (E)--V 0.455276 1.390129 19 (A1)--V 0.476677 1.614545 20 (E)--V 0.656305 1.732480 21 (E)--V 0.656305 1.732480 22 (A1)--V 0.665213 2.101057 23 (A1)--V 0.773938 2.185479 24 (E)--V 0.797280 2.810038 25 (E)--V 0.797280 2.810038 26 (A1)--V 0.888297 2.279035 27 (E)--V 0.955169 2.076583 28 (E)--V 0.955169 2.076583 29 (A1)--V 0.998086 2.311606 30 (E)--V 1.184559 2.106697 31 (E)--V 1.184559 2.106697 32 (A1)--V 1.433485 2.610001 33 (E)--V 1.548039 2.506468 34 (E)--V 1.548039 2.506468 35 (A1)--V 1.650315 2.810592 36 (E)--V 1.761324 2.730392 37 (E)--V 1.761324 2.730392 38 (A2)--V 1.991100 2.887555 39 (A2)--V 2.086926 2.772357 40 (E)--V 2.154725 3.397919 41 (E)--V 2.154725 3.397919 42 (E)--V 2.274111 3.119150 43 (E)--V 2.274111 3.119150 44 (A1)--V 2.290520 3.606587 45 (E)--V 2.440236 3.303450 46 (E)--V 2.440236 3.303450 47 (A1)--V 2.453236 3.179536 48 (A1)--V 2.673409 3.655510 49 (E)--V 2.689746 3.485854 50 (E)--V 2.689746 3.485854 51 (E)--V 2.891984 3.949986 52 (E)--V 2.891984 3.949986 53 (A1)--V 3.030251 4.435158 54 (A1)--V 3.153818 5.521984 55 (E)--V 3.212024 4.597277 56 (E)--V 3.212024 4.597277 57 (E)--V 3.379491 5.140671 58 (E)--V 3.379491 5.140671 59 (A1)--V 3.640448 7.721392 60 (A1)--V 4.105002 9.210207 Total kinetic energy from orbitals= 8.229887183580D+01 Exact polarizability: 24.290 0.000 24.289 0.000 0.000 23.085 Approx polarizability: 31.490 0.000 31.490 0.000 0.000 26.470 ******************************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: 11124 in NPA, 14659 in NBO ( 805305984 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05859 0.04275 2 H 1 S Ryd( 2S) 0.00013 0.80139 3 H 1 px Ryd( 2p) 0.00002 2.32926 4 H 1 py Ryd( 2p) 0.00028 2.89850 5 H 1 pz Ryd( 2p) 0.00008 2.33741 6 H 2 S Val( 1S) 1.05859 0.04275 7 H 2 S Ryd( 2S) 0.00013 0.80139 8 H 2 px Ryd( 2p) 0.00022 2.75619 9 H 2 py Ryd( 2p) 0.00008 2.47157 10 H 2 pz Ryd( 2p) 0.00008 2.33741 11 H 3 S Val( 1S) 1.05859 0.04275 12 H 3 S Ryd( 2S) 0.00013 0.80139 13 H 3 px Ryd( 2p) 0.00022 2.75619 14 H 3 py Ryd( 2p) 0.00008 2.47157 15 H 3 pz Ryd( 2p) 0.00008 2.33741 16 H 4 S Val( 1S) 0.55720 0.09293 17 H 4 S Ryd( 2S) 0.00102 0.55752 18 H 4 px Ryd( 2p) 0.00020 2.29292 19 H 4 py Ryd( 2p) 0.00058 2.90421 20 H 4 pz Ryd( 2p) 0.00031 2.35113 21 H 5 S Val( 1S) 0.55720 0.09293 22 H 5 S Ryd( 2S) 0.00102 0.55752 23 H 5 px Ryd( 2p) 0.00048 2.75139 24 H 5 py Ryd( 2p) 0.00029 2.44574 25 H 5 pz Ryd( 2p) 0.00031 2.35113 26 H 6 S Val( 1S) 0.55720 0.09293 27 H 6 S Ryd( 2S) 0.00102 0.55752 28 H 6 px Ryd( 2p) 0.00048 2.75139 29 H 6 py Ryd( 2p) 0.00029 2.44574 30 H 6 pz Ryd( 2p) 0.00031 2.35113 31 B 7 S Cor( 1S) 1.99946 -6.59163 32 B 7 S Val( 2S) 0.85382 0.03819 33 B 7 S Ryd( 3S) 0.00018 0.81170 34 B 7 S Ryd( 4S) 0.00001 3.57084 35 B 7 px Val( 2p) 0.95371 0.11342 36 B 7 px Ryd( 3p) 0.00093 0.45148 37 B 7 py Val( 2p) 0.95371 0.11342 38 B 7 py Ryd( 3p) 0.00093 0.45148 39 B 7 pz Val( 2p) 0.39981 0.09347 40 B 7 pz Ryd( 3p) 0.00132 0.48542 41 B 7 dxy Ryd( 3d) 0.00092 1.97545 42 B 7 dxz Ryd( 3d) 0.00009 1.70170 43 B 7 dyz Ryd( 3d) 0.00009 1.70170 44 B 7 dx2y2 Ryd( 3d) 0.00092 1.97545 45 B 7 dz2 Ryd( 3d) 0.00139 1.92986 46 N 8 S Cor( 1S) 1.99973 -14.26587 47 N 8 S Val( 2S) 1.44375 -0.67550 48 N 8 S Ryd( 3S) 0.00106 1.37647 49 N 8 S Ryd( 4S) 0.00000 3.83240 50 N 8 px Val( 2p) 1.44585 -0.28186 51 N 8 px Ryd( 3p) 0.00044 0.76408 52 N 8 py Val( 2p) 1.44585 -0.28186 53 N 8 py Ryd( 3p) 0.00044 0.76408 54 N 8 pz Val( 2p) 1.63435 -0.30076 55 N 8 pz Ryd( 3p) 0.00333 0.79604 56 N 8 dxy Ryd( 3d) 0.00031 2.40174 57 N 8 dxz Ryd( 3d) 0.00101 2.12007 58 N 8 dyz Ryd( 3d) 0.00101 2.12007 59 N 8 dx2y2 Ryd( 3d) 0.00031 2.40174 60 N 8 dz2 Ryd( 3d) 0.00006 2.29623 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05910 0.00000 1.05859 0.00051 1.05910 H 2 -0.05910 0.00000 1.05859 0.00051 1.05910 H 3 -0.05910 0.00000 1.05859 0.00051 1.05910 H 4 0.44070 0.00000 0.55720 0.00210 0.55930 H 5 0.44070 0.00000 0.55720 0.00210 0.55930 H 6 0.44070 0.00000 0.55720 0.00210 0.55930 B 7 -0.16730 1.99946 3.16105 0.00679 5.16730 N 8 -0.97750 1.99973 5.96981 0.00796 7.97750 ======================================================================= * Total * 0.00000 3.99919 13.97822 0.02259 18.00000 Natural Population -------------------------------------------------------- Core 3.99919 ( 99.9798% of 4) Valence 13.97822 ( 99.8444% of 14) Natural Minimal Basis 17.97741 ( 99.8745% of 18) Natural Rydberg Basis 0.02259 ( 0.1255% 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( 2.31) N 8 [core]2S( 1.44)2p( 4.53) 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 17.95741 0.04259 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99919 ( 99.980% of 4) Valence Lewis 13.95822 ( 99.702% of 14) ================== ============================ Total Lewis 17.95741 ( 99.763% of 18) ----------------------------------------------------- Valence non-Lewis 0.03382 ( 0.188% of 18) Rydberg non-Lewis 0.00877 ( 0.049% of 18) ================== ============================ Total non-Lewis 0.04259 ( 0.237% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99157) BD ( 1) H 1 - B 7 ( 53.12%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0161 0.0081 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0067 -0.2261 -0.0160 0.0000 0.0000 0.0046 -0.0253 -0.0156 2. (1.99157) BD ( 1) H 2 - B 7 ( 53.12%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0081 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.7067 0.0058 0.4080 -0.0034 -0.2261 -0.0160 -0.0219 0.0040 -0.0023 0.0126 -0.0156 3. (1.99157) BD ( 1) H 3 - B 7 ( 53.12%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0081 ( 46.88%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.7067 -0.0058 0.4080 -0.0034 -0.2261 -0.0160 0.0219 -0.0040 -0.0023 0.0126 -0.0156 4. (1.99660) BD ( 1) H 4 - N 8 ( 27.67%) 0.5260* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0013 0.0000 -0.0318 -0.0040 ( 72.33%) 0.8505* N 8 s( 22.01%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 0.4691 -0.0080 -0.0001 0.0000 0.0000 0.8161 0.0141 0.3365 0.0055 0.0000 0.0000 0.0187 -0.0118 -0.0029 5. (1.99660) BD ( 1) H 5 - N 8 ( 27.67%) 0.5260* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0013 -0.0275 -0.0159 0.0040 ( 72.33%) 0.8505* N 8 s( 22.01%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 -0.4691 0.0080 0.0001 0.7067 0.0123 0.4080 0.0071 -0.3365 -0.0055 -0.0102 0.0162 0.0093 -0.0059 0.0029 6. (1.99660) BD ( 1) H 6 - N 8 ( 27.67%) 0.5260* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0013 -0.0275 0.0159 -0.0040 ( 72.33%) 0.8505* N 8 s( 22.01%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 0.4691 -0.0080 -0.0001 0.7067 0.0123 -0.4080 -0.0071 0.3365 0.0055 -0.0102 0.0162 -0.0093 0.0059 -0.0029 7. (1.99371) BD ( 1) B 7 - N 8 ( 17.89%) 0.4229* B 7 s( 15.50%)p 5.43( 84.24%)d 0.02( 0.25%) -0.0001 -0.3932 0.0202 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0240 0.0000 0.0000 0.0000 0.0000 -0.0503 ( 82.11%) 0.9062* N 8 s( 33.91%)p 1.95( 66.08%)d 0.00( 0.00%) -0.0001 -0.5821 -0.0165 -0.0002 0.0000 0.0000 0.0000 0.0000 0.8118 -0.0428 0.0000 0.0000 0.0000 0.0000 0.0020 8. (1.99946) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00013) RY*( 1) H 1 s( 98.22%)p 0.02( 1.78%) -0.0008 0.9911 0.0000 -0.0257 0.1309 11. (0.00002) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.09%)p99.99( 99.91%) 13. (0.00001) RY*( 4) H 1 s( 1.72%)p57.11( 98.28%) 14. (0.00013) RY*( 1) H 2 s( 98.22%)p 0.02( 1.78%) -0.0008 0.9911 -0.0223 0.0128 0.1309 15. (0.00001) RY*( 2) H 2 s( 0.07%)p99.99( 99.93%) 16. (0.00001) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 17. (0.00001) RY*( 4) H 2 s( 1.72%)p57.11( 98.28%) 18. (0.00013) RY*( 1) H 3 s( 98.22%)p 0.02( 1.78%) -0.0008 0.9911 0.0223 0.0128 0.1309 19. (0.00001) RY*( 2) H 3 s( 0.07%)p99.99( 99.93%) 20. (0.00001) RY*( 3) H 3 s( 0.02%)p99.99( 99.98%) 21. (0.00001) RY*( 4) H 3 s( 1.72%)p57.11( 98.28%) 22. (0.00113) RY*( 1) H 4 s( 88.41%)p 0.13( 11.59%) 0.0013 0.9403 0.0000 -0.0406 0.3380 23. (0.00020) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00019) RY*( 3) H 4 s( 11.59%)p 7.63( 88.41%) 0.0007 0.3404 0.0000 0.1252 -0.9319 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00113) RY*( 1) H 5 s( 88.41%)p 0.13( 11.59%) 0.0013 0.9403 0.0352 0.0203 0.3380 27. (0.00020) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0001 28. (0.00019) RY*( 3) H 5 s( 11.59%)p 7.63( 88.41%) 0.0007 0.3404 -0.1085 -0.0625 -0.9319 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00113) RY*( 1) H 6 s( 88.41%)p 0.13( 11.59%) 0.0013 0.9403 -0.0352 0.0203 0.3380 31. (0.00020) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0001 32. (0.00019) RY*( 3) H 6 s( 11.59%)p 7.63( 88.41%) 0.0007 0.3404 0.1085 -0.0625 -0.9319 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00096) RY*( 1) B 7 s( 0.00%)p 1.00( 92.16%)d 0.09( 7.84%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9599 0.0000 0.0000 0.0000 0.0000 -0.1281 0.2491 0.0000 0.0000 0.0000 35. (0.00096) RY*( 2) B 7 s( 0.00%)p 1.00( 92.16%)d 0.09( 7.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9599 0.0000 0.0000 0.0000 0.0000 0.2491 -0.1281 0.0000 36. (0.00065) RY*( 3) B 7 s( 1.55%)p60.15( 93.52%)d 3.17( 4.92%) 0.0000 0.0165 -0.0293 0.1201 0.0000 0.0000 0.0000 0.0000 -0.0452 0.9660 0.0000 0.0000 0.0000 0.0000 0.2219 37. (0.00002) RY*( 4) B 7 s( 99.02%)p 0.00( 0.03%)d 0.01( 0.96%) 38. (0.00000) RY*( 5) B 7 s( 98.48%)p 0.02( 1.52%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.85%)d53.17( 98.15%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.10%)d15.40( 93.90%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.31%)d14.85( 93.69%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.63%)d60.23( 98.37%) 43. (0.00000) RY*(10) B 7 s( 0.94%)p 5.64( 5.27%)d99.99( 93.79%) 44. (0.00048) RY*( 1) N 8 s( 58.50%)p 0.67( 39.10%)d 0.04( 2.40%) 0.0000 -0.0200 0.7642 -0.0266 0.0000 0.0000 0.0000 0.0000 0.0345 0.6243 0.0000 0.0000 0.0000 0.0000 -0.1548 45. (0.00030) RY*( 2) N 8 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0000 0.0000 -0.0247 -0.0492 0.0000 0.0000 0.0000 0.0000 -0.2258 0.9726 0.0000 0.0000 0.0000 46. (0.00030) RY*( 3) N 8 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0247 -0.0492 0.0000 0.0000 0.0000 0.0000 0.9726 -0.2258 0.0000 47. (0.00003) RY*( 4) N 8 s( 40.32%)p 1.48( 59.67%)d 0.00( 0.00%) 48. (0.00000) RY*( 5) N 8 s( 99.76%)p 0.00( 0.24%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 53. (0.00000) RY*(10) N 8 s( 1.48%)p 0.63( 0.93%)d66.15( 97.60%) 54. (0.00204) BD*( 1) H 1 - B 7 ( 46.88%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0161 -0.0081 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0067 0.2261 0.0160 0.0000 0.0000 -0.0046 0.0253 0.0156 55. (0.00204) BD*( 1) H 2 - B 7 ( 46.88%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0081 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.7067 -0.0058 -0.4080 0.0034 0.2261 0.0160 0.0219 -0.0040 0.0023 -0.0126 0.0156 56. (0.00204) BD*( 1) H 3 - B 7 ( 46.88%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0081 ( 53.12%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 -0.7067 0.0058 -0.4080 0.0034 0.2261 0.0160 -0.0219 0.0040 0.0023 -0.0126 0.0156 57. (0.00738) BD*( 1) H 4 - N 8 ( 72.33%) 0.8505* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0013 0.0000 -0.0318 -0.0040 ( 27.67%) -0.5260* N 8 s( 22.01%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 0.4691 -0.0080 -0.0001 0.0000 0.0000 0.8161 0.0141 0.3365 0.0055 0.0000 0.0000 0.0187 -0.0118 -0.0029 58. (0.00738) BD*( 1) H 5 - N 8 ( 72.33%) 0.8505* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0013 -0.0275 -0.0159 0.0040 ( 27.67%) -0.5260* N 8 s( 22.01%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 -0.4691 0.0080 0.0001 0.7067 0.0123 0.4080 0.0071 -0.3365 -0.0055 -0.0102 0.0162 0.0093 -0.0059 0.0029 59. (0.00738) BD*( 1) H 6 - N 8 ( 72.33%) 0.8505* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0013 -0.0275 0.0159 -0.0040 ( 27.67%) -0.5260* N 8 s( 22.01%)p 3.54( 77.94%)d 0.00( 0.05%) 0.0000 0.4691 -0.0080 -0.0001 0.7067 0.0123 -0.4080 -0.0071 0.3365 0.0055 -0.0102 0.0162 -0.0093 0.0059 -0.0029 60. (0.00556) BD*( 1) B 7 - N 8 ( 82.11%) 0.9062* B 7 s( 15.50%)p 5.43( 84.24%)d 0.02( 0.25%) -0.0001 -0.3932 0.0202 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0240 0.0000 0.0000 0.0000 0.0000 -0.0503 ( 17.89%) -0.4229* N 8 s( 33.91%)p 1.95( 66.08%)d 0.00( 0.00%) -0.0001 -0.5821 -0.0165 -0.0002 0.0000 0.0000 0.0000 0.0000 0.8118 -0.0428 0.0000 0.0000 0.0000 0.0000 0.0020 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 75.0 90.0 -- -- -- 106.7 270.0 1.7 2. BD ( 1) H 2 - B 7 75.0 330.0 -- -- -- 106.7 150.0 1.7 3. BD ( 1) H 3 - B 7 75.0 210.0 -- -- -- 106.7 30.0 1.7 4. BD ( 1) H 4 - N 8 109.6 270.0 -- -- -- 67.6 90.0 2.8 5. BD ( 1) H 5 - N 8 109.6 30.0 -- -- -- 67.6 210.0 2.8 6. BD ( 1) H 6 - N 8 109.6 150.0 -- -- -- 67.6 330.0 2.8 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 / 57. BD*( 1) H 4 - N 8 1.88 0.74 0.033 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.63 0.59 0.017 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 1.88 0.74 0.033 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.63 0.59 0.017 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 1.88 0.74 0.033 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.63 0.59 0.017 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.51 1.23 0.022 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.93 0.024 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.93 0.024 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.93 0.024 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.77 1.36 0.029 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.77 1.36 0.029 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.77 1.36 0.029 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.37 0.99 0.033 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.37 0.99 0.033 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.37 0.99 0.033 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.16 6.85 0.080 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.85 14.88 0.100 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.57 14.52 0.081 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99157 -0.33989 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99157 -0.33989 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99157 -0.33989 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99660 -0.67149 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99660 -0.67149 60(g) 6. BD ( 1) H 6 - N 8 1.99660 -0.67149 60(g) 7. BD ( 1) B 7 - N 8 1.99371 -0.58643 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99946 -6.59168 60(g) 9. CR ( 1) N 8 1.99973 -14.26575 36(v),60(g) 10. RY*( 1) H 1 0.00013 0.82912 11. RY*( 2) H 1 0.00002 2.32926 12. RY*( 3) H 1 0.00001 2.90017 13. RY*( 4) H 1 0.00001 2.30584 14. RY*( 1) H 2 0.00013 0.82912 15. RY*( 2) H 2 0.00001 2.75749 16. RY*( 3) H 2 0.00001 2.47194 17. RY*( 4) H 2 0.00001 2.30584 18. RY*( 1) H 3 0.00013 0.82912 19. RY*( 2) H 3 0.00001 2.75749 20. RY*( 3) H 3 0.00001 2.47194 21. RY*( 4) H 3 0.00001 2.30584 22. RY*( 1) H 4 0.00113 0.77335 23. RY*( 2) H 4 0.00020 2.29292 24. RY*( 3) H 4 0.00019 2.08833 25. RY*( 4) H 4 0.00001 2.94141 26. RY*( 1) H 5 0.00113 0.77335 27. RY*( 2) H 5 0.00020 2.29292 28. RY*( 3) H 5 0.00019 2.08833 29. RY*( 4) H 5 0.00001 2.94141 30. RY*( 1) H 6 0.00113 0.77335 31. RY*( 2) H 6 0.00020 2.29292 32. RY*( 3) H 6 0.00019 2.08833 33. RY*( 4) H 6 0.00001 2.94141 34. RY*( 1) B 7 0.00096 0.55376 35. RY*( 2) B 7 0.00096 0.55376 36. RY*( 3) B 7 0.00065 0.61042 37. RY*( 4) B 7 0.00002 0.82863 38. RY*( 5) B 7 0.00000 3.51872 39. RY*( 6) B 7 0.00000 1.94285 40. RY*( 7) B 7 0.00000 1.62572 41. RY*( 8) B 7 0.00000 1.63351 42. RY*( 9) B 7 0.00000 1.93507 43. RY*( 10) B 7 0.00000 1.82249 44. RY*( 1) N 8 0.00048 1.25582 45. RY*( 2) N 8 0.00030 2.24867 46. RY*( 3) N 8 0.00030 2.24867 47. RY*( 4) N 8 0.00003 0.93607 48. RY*( 5) N 8 0.00000 3.82145 49. RY*( 6) N 8 0.00000 2.26639 50. RY*( 7) N 8 0.00000 0.76493 51. RY*( 8) N 8 0.00000 0.76493 52. RY*( 9) N 8 0.00000 2.26639 53. RY*( 10) N 8 0.00000 2.29409 54. BD*( 1) H 1 - B 7 0.00204 0.48413 55. BD*( 1) H 2 - B 7 0.00204 0.48413 56. BD*( 1) H 3 - B 7 0.00204 0.48413 57. BD*( 1) H 4 - N 8 0.00738 0.40338 58. BD*( 1) H 5 - N 8 0.00738 0.40338 59. BD*( 1) H 6 - N 8 0.00738 0.40338 60. BD*( 1) B 7 - N 8 0.00556 0.25498 ------------------------------- Total Lewis 17.95741 ( 99.7634%) Valence non-Lewis 0.03382 ( 0.1879%) Rydberg non-Lewis 0.00877 ( 0.0487%) ------------------------------- 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 --- -0.0172 -0.0141 -0.0074 100.7930 100.7958 165.6168 Low frequencies --- 421.7202 601.9051 685.5876 Diagonal vibrational polarizability: 2.3770568 2.3770163 5.5873420 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 A1 E Frequencies -- 382.5797 601.9051 685.1023 Red. masses -- 1.0078 5.1495 1.0412 Frc consts -- 0.0869 1.0992 0.2879 IR Inten -- 0.0000 15.9847 1.5893 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 0.00 0.00 0.00 0.03 0.29 0.00 -0.11 0.49 2 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 -0.02 -0.15 -0.25 3 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 0.02 -0.15 -0.25 4 1 0.44 0.00 0.00 0.00 0.00 -0.35 0.00 -0.16 0.57 5 1 -0.22 0.39 0.00 0.00 0.00 -0.35 0.02 -0.19 -0.28 6 1 -0.22 -0.39 0.00 0.00 0.00 -0.35 -0.02 -0.19 -0.28 7 5 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.04 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.37 0.00 0.04 0.00 4 5 6 E E E Frequencies -- 685.1026 1077.1711 1077.1727 Red. masses -- 1.0412 1.3241 1.3241 Frc consts -- 0.2879 0.9052 0.9052 IR Inten -- 1.5877 38.1143 38.1161 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.00 0.00 0.00 -0.04 0.60 0.14 0.00 0.00 2 1 0.12 0.02 -0.43 -0.05 -0.11 -0.30 0.06 0.05 -0.52 3 1 0.12 -0.02 0.43 0.05 -0.11 -0.30 0.06 -0.05 0.52 4 1 0.20 0.00 0.00 0.00 0.07 -0.49 -0.13 0.00 0.00 5 1 0.17 -0.02 0.49 -0.03 0.12 0.25 -0.09 0.03 -0.43 6 1 0.17 0.02 -0.49 0.03 0.12 0.25 -0.09 -0.03 0.43 7 5 -0.04 0.00 0.00 0.00 0.13 0.00 -0.13 0.00 0.00 8 7 -0.04 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 7 8 9 A1 E E Frequencies -- 1195.8413 1205.6748 1205.6750 Red. masses -- 1.1431 1.0649 1.0649 Frc consts -- 0.9631 0.9121 0.9121 IR Inten -- 114.0273 3.9895 3.9902 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.18 0.55 0.76 0.00 0.00 0.00 -0.13 0.27 2 1 -0.15 0.09 0.55 0.09 0.39 0.23 0.39 0.53 -0.13 3 1 0.15 0.09 0.55 0.09 -0.39 -0.23 -0.39 0.53 -0.13 4 1 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.03 0.00 0.01 0.01 0.01 -0.01 0.01 6 1 0.00 0.00 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.01 7 5 0.00 0.00 -0.11 -0.08 0.00 0.00 0.00 -0.08 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A1 E E Frequencies -- 1310.4821 1682.6283 1682.6286 Red. masses -- 1.1763 1.0573 1.0573 Frc consts -- 1.1902 1.7637 1.7637 IR Inten -- 124.0949 28.3108 28.3109 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 4 1 0.00 -0.20 0.54 0.75 0.00 0.00 0.00 -0.14 0.28 5 1 0.17 0.10 0.54 0.08 -0.39 -0.24 -0.39 0.53 -0.14 6 1 -0.17 0.10 0.54 0.08 0.39 0.24 0.39 0.53 -0.14 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2459.6683 2517.2219 2517.2224 Red. masses -- 1.0221 1.1179 1.1179 Frc consts -- 3.6435 4.1735 4.1735 IR Inten -- 67.9082 232.4026 232.3774 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.02 0.00 0.00 0.00 0.78 0.22 2 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 3 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 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 A1 E E Frequencies -- 3354.0254 3481.8153 3481.8158 Red. masses -- 1.0245 1.0936 1.0936 Frc consts -- 6.7903 7.8115 7.8115 IR Inten -- 3.1422 32.4357 32.4359 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 0.00 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 0.00 0.55 0.17 0.00 0.77 0.27 -0.01 0.00 0.00 5 1 -0.48 -0.28 0.17 0.34 0.18 -0.13 0.57 0.34 -0.23 6 1 0.48 -0.28 0.17 -0.34 0.18 -0.13 0.57 -0.34 0.23 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 0.00 -0.08 0.00 -0.08 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 -- 24.92110 104.75542 104.75542 X 0.00000 0.89443 -0.44721 Y 0.00000 0.44721 0.89443 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.47552 0.82682 0.82682 Rotational constants (GHZ): 72.41819 17.22814 17.22814 Zero-point vibrational energy 183051.0 (Joules/Mol) 43.75023 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 550.45 866.01 985.71 985.71 1549.81 (Kelvin) 1549.81 1720.55 1734.69 1734.70 1885.49 2420.92 2420.92 3538.91 3621.72 3621.72 4825.69 5009.55 5009.55 Zero-point correction= 0.069720 (Hartree/Particle) Thermal correction to Energy= 0.073396 Thermal correction to Enthalpy= 0.074340 Thermal correction to Gibbs Free Energy= 0.047394 Sum of electronic and zero-point Energies= -83.154432 Sum of electronic and thermal Energies= -83.150757 Sum of electronic and thermal Enthalpies= -83.149813 Sum of electronic and thermal Free Energies= -83.176758 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.057 11.649 56.712 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.059 Vibrational 44.279 5.687 2.421 Vibration 1 0.752 1.507 1.029 Vibration 2 0.960 1.028 0.446 Q Log10(Q) Ln(Q) Total Bot 0.158537D-21 -21.799868 -50.196051 Total V=0 0.185882D+11 10.269236 23.645791 Vib (Bot) 0.118087D-31 -31.927797 -73.516469 Vib (Bot) 1 0.471742D+00 -0.326296 -0.751324 Vib (Bot) 2 0.247592D+00 -0.606263 -1.395971 Vib (V=0) 0.138455D+01 0.141308 0.325373 Vib (V=0) 1 0.118742D+01 0.074603 0.171779 Vib (V=0) 2 0.105794D+01 0.024463 0.056328 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.197326D+04 3.295185 7.587445 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000727454 0.001371071 2 1 -0.000629994 0.000363727 0.001371071 3 1 0.000629994 0.000363727 0.001371071 4 1 0.000000000 0.009198252 -0.000327423 5 1 -0.007965920 -0.004599126 -0.000327423 6 1 0.007965920 -0.004599126 -0.000327423 7 5 0.000000000 0.000000000 -0.000184845 8 7 0.000000000 0.000000000 -0.002946099 ------------------------------------------------------------------- Cartesian Forces: Max 0.009198252 RMS 0.003354635 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 --- 0.00558 0.01990 0.01990 0.04080 0.05836 Eigenvalues --- 0.05836 0.08867 0.08867 0.12229 0.14134 Eigenvalues --- 0.14134 0.19098 0.29848 0.50314 0.50314 Eigenvalues --- 0.55671 0.90786 0.90786 Angle between quadratic step and forces= 28.03 degrees. ClnCor: largest displacement from symmetrization is 1.59D-06 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 2. TrRot= 0.000000 0.000000 -0.006056 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 2.21247 -0.00073 0.00000 -0.00019 -0.00019 2.21228 Z1 -2.37159 0.00137 0.00000 0.01910 0.01304 -2.35855 X2 1.91605 -0.00063 0.00000 -0.00016 -0.00016 1.91589 Y2 -1.10623 0.00036 0.00000 0.00009 0.00009 -1.10614 Z2 -2.37159 0.00137 0.00000 0.01910 0.01304 -2.35855 X3 -1.91605 0.00063 0.00000 0.00016 0.00016 -1.91589 Y3 -1.10623 0.00036 0.00000 0.00009 0.00009 -1.10614 Z3 -2.37159 0.00137 0.00000 0.01910 0.01304 -2.35855 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -1.82962 0.00920 0.00000 0.03314 0.03314 -1.79648 Z4 2.05703 -0.00033 0.00000 0.00659 0.00054 2.05757 X5 1.58450 -0.00797 0.00000 -0.02870 -0.02870 1.55580 Y5 0.91481 -0.00460 0.00000 -0.01657 -0.01657 0.89824 Z5 2.05703 -0.00033 0.00000 0.00659 0.00054 2.05757 X6 -1.58450 0.00797 0.00000 0.02870 0.02870 -1.55580 Y6 0.91481 -0.00460 0.00000 -0.01657 -0.01657 0.89824 Z6 2.05703 -0.00033 0.00000 0.00659 0.00054 2.05757 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.77921 -0.00018 0.00000 0.00324 -0.00282 -1.78202 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.40567 -0.00295 0.00000 -0.03187 -0.03792 1.36775 Item Value Threshold Converged? Maximum Force 0.009198 0.000450 NO RMS Force 0.003355 0.000300 NO Maximum Displacement 0.037923 0.001800 NO RMS Displacement 0.014793 0.001200 NO Predicted change in Energy=-5.401396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-032|Freq|RB3LYP|6-31G(d,p)|B1H6N1|PP471 7|08-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||nh3bh3 frequency||0,1|H,-0.0000000005,1.1707871,-1.25499315|H,1.0 139313713,-0.5853935496,-1.25499315|H,-1.0139313708,-0.5853935504,-1.2 5499315|H,0.0000000004,-0.96819568,1.08853312|H,0.8384820545,0.4840978 404,1.08853312|H,-0.8384820549,0.4840978396,1.08853312|B,0.,0.,-0.9415 16|N,0.,0.,0.743848||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.224152 8|RMSD=6.296e-009|RMSF=3.355e-003|ZeroPoint=0.0697204|Thermal=0.073396 |Dipole=0.,0.,2.1686593|DipoleDeriv=-0.104185,0.,0.,0.,-0.4055717,0.08 76234,0.,-0.0113256,-0.198166,-0.3302404,0.1304949,0.0758597,0.1305072 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2,0.00459913,0.00032742,-0.00796592,0.00459913,0.00032742,0.,0.,0.0001 8485,0.,0.,0.00294610|||@ WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 08 21:09:46 2019.