Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4524. 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-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 1\day 3\MH_5NH3_MOs .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g pop=(nbo,full) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------- Nh3 frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11923 H 0. 0.93718 -0.27821 H -0.81162 -0.46859 -0.27821 H 0.81162 -0.46859 -0.27821 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119234 2 1 0 0.000000 0.937183 -0.278212 3 1 0 -0.811624 -0.468592 -0.278212 4 1 0 0.811624 -0.468592 -0.278212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017976 0.000000 3 H 1.017976 1.623249 0.000000 4 H 1.017976 1.623249 1.623249 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 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 0.119234 2 1 0 0.000000 0.937183 -0.278212 3 1 0 -0.811624 -0.468592 -0.278212 4 1 0 0.811624 -0.468592 -0.278212 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7282050 293.7282050 190.3100991 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944803978 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 15 RedAO= T EigKep= 5.04D-02 NBF= 11 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 11 4 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=889386. 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) = -56.5282777788 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30322 -0.85967 -0.45747 -0.45747 -0.24046 Alpha virt. eigenvalues -- 0.07279 0.16528 0.16528 0.71061 0.71061 Alpha virt. eigenvalues -- 0.72813 0.92681 0.92681 0.94279 1.27977 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30322 -0.85967 -0.45747 -0.45747 -0.24046 1 1 N 1S 0.99518 -0.19826 0.00000 0.00000 -0.07719 2 2S 0.03091 0.41410 0.00000 0.00000 0.17729 3 2PX 0.00000 0.00000 0.00000 0.48146 0.00000 4 2PY 0.00000 0.00000 0.48146 0.00000 0.00000 5 2PZ -0.00249 -0.13745 0.00000 0.00000 0.54911 6 3S -0.01855 0.43047 0.00000 0.00000 0.29214 7 3PX 0.00000 0.00000 0.00000 0.22267 0.00000 8 3PY 0.00000 0.00000 0.22267 0.00000 0.00000 9 3PZ 0.00324 -0.07094 0.00000 0.00000 0.48009 10 2 H 1S -0.00025 0.14221 0.30033 0.00000 -0.05409 11 2S 0.00390 0.00829 0.20817 0.00000 -0.04874 12 3 H 1S -0.00025 0.14221 -0.15017 -0.26009 -0.05409 13 2S 0.00390 0.00829 -0.10409 -0.18028 -0.04874 14 4 H 1S -0.00025 0.14221 -0.15017 0.26009 -0.05409 15 2S 0.00390 0.00829 -0.10409 0.18028 -0.04874 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07279 0.16528 0.16528 0.71061 0.71061 1 1 N 1S -0.11742 0.00000 0.00000 0.00000 0.00000 2 2S 0.17185 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.42399 0.00000 -0.42957 4 2PY 0.00000 -0.42399 0.00000 -0.42957 0.00000 5 2PZ -0.20721 0.00000 0.00000 0.00000 0.00000 6 3S 1.69071 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00291 0.00000 1.34795 8 3PY 0.00000 -1.00291 0.00000 1.34795 0.00000 9 3PZ -0.44533 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06221 0.10219 0.00000 -0.83344 0.00000 11 2S -0.89362 1.63041 0.00000 -0.01646 0.00000 12 3 H 1S -0.06221 -0.05109 0.08850 0.41672 0.72178 13 2S -0.89362 -0.81520 1.41197 0.00823 0.01425 14 4 H 1S -0.06221 -0.05109 -0.08850 0.41672 -0.72178 15 2S -0.89362 -0.81520 -1.41197 0.00823 -0.01425 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.72813 0.92681 0.92681 0.94279 1.27977 1 1 N 1S 0.03066 0.00000 0.00000 0.09570 -0.00911 2 2S -0.07645 0.00000 0.00000 -0.75628 -1.79684 3 2PX 0.00000 -0.96011 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.96011 0.00000 0.00000 5 2PZ -0.99916 0.00000 0.00000 0.18909 0.06567 6 3S -0.40867 0.00000 0.00000 0.75933 3.67387 7 3PX 0.00000 1.24558 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.24558 0.00000 0.00000 9 3PZ 1.17311 0.00000 0.00000 0.12975 -0.80567 10 2 H 1S 0.02533 0.00000 -0.70558 0.74621 -0.47958 11 2S 0.23045 0.00000 1.47919 -0.53119 -0.69560 12 3 H 1S 0.02533 -0.61105 0.35279 0.74621 -0.47958 13 2S 0.23045 1.28101 -0.73959 -0.53119 -0.69560 14 4 H 1S 0.02533 0.61105 0.35279 0.74621 -0.47958 15 2S 0.23045 -1.28101 -0.73959 -0.53119 -0.69560 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07131 2 2S -0.13004 0.40773 3 2PX 0.00000 0.00000 0.46361 4 2PY 0.00000 0.00000 0.00000 0.46361 5 2PZ -0.03521 0.08072 0.00000 0.00000 0.64084 6 3S -0.25271 0.45896 0.00000 0.00000 0.20259 7 3PX 0.00000 0.00000 0.21441 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21441 0.00000 9 3PZ -0.03953 0.11168 0.00000 0.00000 0.54672 10 2 H 1S -0.04853 0.09858 0.00000 0.28920 -0.09850 11 2S 0.01199 -0.01018 0.00000 0.20046 -0.05582 12 3 H 1S -0.04853 0.09858 -0.25045 -0.14460 -0.09850 13 2S 0.01199 -0.01018 -0.17360 -0.10023 -0.05582 14 4 H 1S -0.04853 0.09858 0.25045 -0.14460 -0.09850 15 2S 0.01199 -0.01018 0.17360 -0.10023 -0.05582 6 7 8 9 10 6 3S 0.54199 7 3PX 0.00000 0.09916 8 3PY 0.00000 0.00000 0.09916 9 3PZ 0.21931 0.00000 0.00000 0.47105 10 2 H 1S 0.09084 0.00000 0.13375 -0.07212 0.22670 11 2S -0.02149 0.00000 0.09271 -0.04795 0.13267 12 3 H 1S 0.09084 -0.11583 -0.06687 -0.07212 -0.04390 13 2S -0.02149 -0.08029 -0.04635 -0.04795 -0.05489 14 4 H 1S 0.09084 0.11583 -0.06687 -0.07212 -0.04390 15 2S -0.02149 0.08029 -0.04635 -0.04795 -0.05489 11 12 13 14 15 11 2S 0.09159 12 3 H 1S -0.05489 0.22670 13 2S -0.03842 0.13267 0.09159 14 4 H 1S -0.05489 -0.04390 -0.05489 0.22670 15 2S -0.03842 -0.05489 -0.03842 0.13267 0.09159 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07131 2 2S -0.02890 0.40773 3 2PX 0.00000 0.00000 0.46361 4 2PY 0.00000 0.00000 0.00000 0.46361 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64084 6 3S -0.04343 0.35592 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11134 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11134 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.28391 10 2 H 1S -0.00165 0.02545 0.00000 0.08635 0.01247 11 2S 0.00095 -0.00430 0.00000 0.03596 0.00425 12 3 H 1S -0.00165 0.02545 0.06476 0.02159 0.01247 13 2S 0.00095 -0.00430 0.02697 0.00899 0.00425 14 4 H 1S -0.00165 0.02545 0.06476 0.02159 0.01247 15 2S 0.00095 -0.00430 0.02697 0.00899 0.00425 6 7 8 9 10 6 3S 0.54199 7 3PX 0.00000 0.09916 8 3PY 0.00000 0.00000 0.09916 9 3PZ 0.00000 0.00000 0.00000 0.47105 10 2 H 1S 0.03684 0.00000 0.06814 0.01558 0.22670 11 2S -0.01510 0.00000 0.04590 0.01007 0.08734 12 3 H 1S 0.03684 0.05110 0.01703 0.01558 -0.00152 13 2S -0.01510 0.03442 0.01147 0.01007 -0.01051 14 4 H 1S 0.03684 0.05110 0.01703 0.01558 -0.00152 15 2S -0.01510 0.03442 0.01147 0.01007 -0.01051 11 12 13 14 15 11 2S 0.09159 12 3 H 1S -0.01051 0.22670 13 2S -0.01799 0.08734 0.09159 14 4 H 1S -0.01051 -0.00152 -0.01051 0.22670 15 2S -0.01799 -0.01051 -0.01799 0.08734 0.09159 Gross orbital populations: 1 1 1 N 1S 1.99688 2 2S 0.79822 3 2PX 0.75842 4 2PY 0.75842 5 2PZ 0.97490 6 3S 0.91971 7 3PX 0.38155 8 3PY 0.38155 9 3PZ 0.83190 10 2 H 1S 0.53317 11 2S 0.19965 12 3 H 1S 0.53317 13 2S 0.19965 14 4 H 1S 0.53317 15 2S 0.19965 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.838834 0.320904 0.320904 0.320904 2 H 0.320904 0.492960 -0.040522 -0.040522 3 H 0.320904 -0.040522 0.492960 -0.040522 4 H 0.320904 -0.040522 -0.040522 0.492960 Mulliken charges: 1 1 N -0.801545 2 H 0.267182 3 H 0.267182 4 H 0.267182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.4234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2911 Tot= 2.2911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1805 YY= -6.1805 ZZ= -8.9299 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9164 YY= 0.9164 ZZ= -1.8329 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6835 ZZZ= -1.9520 XYY= 0.0000 XXY= -0.6835 XXZ= -0.8943 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8943 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6958 YYYY= -9.6958 ZZZZ= -9.9350 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2733 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2319 XXZZ= -3.2842 YYZZ= -3.2842 XXYZ= 0.2733 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189448039782D+01 E-N=-1.557646498650D+02 KE= 5.623118534063D+01 Symmetry A' KE= 5.360724154271D+01 Symmetry A" KE= 2.623943797927D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.303220 22.053878 2 (A1)--O -0.859667 1.810434 3 (E)--O -0.457469 1.311972 4 (E)--O -0.457469 1.311972 5 (A1)--O -0.240464 1.627338 6 (A1)--V 0.072791 0.991367 7 (E)--V 0.165284 1.071447 8 (E)--V 0.165284 1.071447 9 (E)--V 0.710610 1.687504 10 (E)--V 0.710610 1.687504 11 (A1)--V 0.728127 2.809468 12 (E)--V 0.926813 3.291621 13 (E)--V 0.926813 3.291621 14 (A1)--V 0.942795 3.052571 15 (A1)--V 1.279774 2.690406 Total kinetic energy from orbitals= 5.623118534063D+01 ******************************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: Nh3 frequency Storage needed: 789 in NPA, 970 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 -14.16649 2 N 1 S Val( 2S) 1.53417 -0.57671 3 N 1 S Ryd( 3S) 0.00035 1.24541 4 N 1 px Val( 2p) 1.36357 -0.16655 5 N 1 px Ryd( 3p) 0.00166 0.77553 6 N 1 py Val( 2p) 1.36357 -0.16655 7 N 1 py Ryd( 3p) 0.00166 0.77553 8 N 1 pz Val( 2p) 1.84317 -0.21763 9 N 1 pz Ryd( 3p) 0.00543 0.73181 10 H 2 S Val( 1S) 0.62744 0.12791 11 H 2 S Ryd( 2S) 0.00148 0.56418 12 H 3 S Val( 1S) 0.62744 0.12791 13 H 3 S Ryd( 2S) 0.00148 0.56418 14 H 4 S Val( 1S) 0.62744 0.12791 15 H 4 S Ryd( 2S) 0.00148 0.56418 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.11325 1.99968 6.10447 0.00910 8.11325 H 2 0.37108 0.00000 0.62744 0.00148 0.62892 H 3 0.37108 0.00000 0.62744 0.00148 0.62892 H 4 0.37108 0.00000 0.62744 0.00148 0.62892 ======================================================================= * Total * 0.00000 1.99968 7.98678 0.01354 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9839% of 2) Valence 7.98678 ( 99.8348% of 8) Natural Minimal Basis 9.98646 ( 99.8646% of 10) Natural Rydberg Basis 0.01354 ( 0.1354% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.57)3p( 0.01) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) 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 9.99541 0.00459 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.99573 ( 99.947% of 8) ================== ============================ Total Lewis 9.99541 ( 99.954% of 10) ----------------------------------------------------- Valence non-Lewis 0.00015 ( 0.002% of 10) Rydberg non-Lewis 0.00444 ( 0.044% of 10) ================== ============================ Total non-Lewis 0.00459 ( 0.046% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99883) BD ( 1) N 1 - H 2 ( 68.61%) 0.8283* N 1 s( 25.15%)p 2.98( 74.85%) 0.0001 0.5014 0.0052 0.0000 0.0000 0.8160 0.0285 -0.2861 0.0048 ( 31.39%) 0.5603* H 2 s(100.00%) 1.0000 -0.0006 2. (1.99883) BD ( 1) N 1 - H 3 ( 68.61%) 0.8283* N 1 s( 25.15%)p 2.98( 74.85%) 0.0001 0.5014 0.0052 -0.7067 -0.0247 -0.4080 -0.0143 -0.2861 0.0048 ( 31.39%) 0.5603* H 3 s(100.00%) 1.0000 -0.0006 3. (1.99883) BD ( 1) N 1 - H 4 ( 68.61%) 0.8283* N 1 s( 25.15%)p 2.98( 74.85%) 0.0001 0.5014 0.0052 0.7067 0.0247 -0.4080 -0.0143 -0.2861 0.0048 ( 31.39%) 0.5603* H 4 s(100.00%) 1.0000 -0.0006 4. (1.99968) CR ( 1) N 1 s(100.00%) 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99925) LP ( 1) N 1 s( 24.55%)p 3.07( 75.45%) 0.0001 0.4953 -0.0109 0.0000 0.0000 0.0000 0.0000 0.8671 -0.0516 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%) 7. (0.00000) RY*( 2) N 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.03%)p99.99( 99.97%) 10. (0.00148) RY*( 1) H 2 s(100.00%) 0.0006 1.0000 11. (0.00148) RY*( 1) H 3 s(100.00%) 0.0006 1.0000 12. (0.00148) RY*( 1) H 4 s(100.00%) 0.0006 1.0000 13. (0.00005) BD*( 1) N 1 - H 2 ( 31.39%) 0.5603* N 1 s( 25.15%)p 2.98( 74.85%) ( 68.61%) -0.8283* H 2 s(100.00%) 14. (0.00005) BD*( 1) N 1 - H 3 ( 31.39%) 0.5603* N 1 s( 25.15%)p 2.98( 74.85%) ( 68.61%) -0.8283* H 3 s(100.00%) 15. (0.00005) BD*( 1) N 1 - H 4 ( 31.39%) 0.5603* N 1 s( 25.15%)p 2.98( 74.85%) ( 68.61%) -0.8283* H 4 s(100.00%) 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 2 113.0 90.0 108.4 90.0 4.6 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.4 210.0 4.6 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.4 330.0 4.6 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) N 1 / 10. RY*( 1) H 2 0.52 14.73 0.078 4. CR ( 1) N 1 / 11. RY*( 1) H 3 0.52 14.73 0.078 4. CR ( 1) N 1 / 12. RY*( 1) H 4 0.52 14.73 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99883 -0.61728 2. BD ( 1) N 1 - H 3 1.99883 -0.61728 3. BD ( 1) N 1 - H 4 1.99883 -0.61728 4. CR ( 1) N 1 1.99968 -14.16583 10(v),11(v),12(v) 5. LP ( 1) N 1 1.99925 -0.29689 6. RY*( 1) N 1 0.00000 1.24471 7. RY*( 2) N 1 0.00000 0.77339 8. RY*( 3) N 1 0.00000 0.77339 9. RY*( 4) N 1 0.00000 0.73447 10. RY*( 1) H 2 0.00148 0.56381 11. RY*( 1) H 3 0.00148 0.56381 12. RY*( 1) H 4 0.00148 0.56381 13. BD*( 1) N 1 - H 2 0.00005 0.46927 14. BD*( 1) N 1 - H 3 0.00005 0.46927 15. BD*( 1) N 1 - H 4 0.00005 0.46927 ------------------------------- Total Lewis 9.99541 ( 99.9541%) Valence non-Lewis 0.00015 ( 0.0015%) Rydberg non-Lewis 0.00444 ( 0.0444%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-286|SP|RB3LYP|6-31G|H3N1|MH4412|03-Mar-2015 |0||# b3lyp/6-31g pop=(nbo,full) geom=connectivity integral=grid=ultra fine||Nh3 frequency||0,1|N,0,0.,-0.0000001,0.11923401|H,0,0.,0.9371830 7,-0.27821202|H,0,-0.81162444,-0.46859169,-0.27821202|H,0,0.81162444,- 0.46859169,-0.27821202||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.528 2778|RMSD=3.201e-009|Dipole=0.,0.,-0.9013772|Quadrupole=0.6813557,0.68 13557,-1.3627115,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 03 16:19:04 2015.