Entering Link 1 = C:\G09W\l1.exe PID= 4984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ts3210\3rdYearCompLabs\NewNH36FreqInput.chk ----------------------------------------------------- # b3lyp/6-31g nosymm pop=(nbo,full) geom=connectivity ----------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -3.37792 0.24008 -0.00001 H -2.98049 -0.6971 0.00003 H -2.98048 0.70864 0.81163 H -2.98052 0.70869 -0.81166 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.377924 0.240083 -0.000005 2 1 0 -2.980494 -0.697096 0.000033 3 1 0 -2.980475 0.708640 0.811633 4 1 0 -2.980523 0.708694 -0.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017966 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623296 1.623293 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7475344 293.7134104 190.3065162 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944651690 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=917247. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5282786647 A.U. after 10 cycles Convg = 0.3039D-08 -V/T = 2.0053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30322 -0.85966 -0.45748 -0.45746 -0.24046 Alpha virt. eigenvalues -- 0.07279 0.16528 0.16529 0.71060 0.71063 Alpha virt. eigenvalues -- 0.72813 0.92681 0.92682 0.94278 1.27976 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30322 -0.85966 -0.45748 -0.45746 -0.24046 1 1 N 1S 0.99518 -0.19826 0.00001 0.00000 0.07718 2 2S 0.03091 0.41410 -0.00001 0.00000 -0.17728 3 2PX 0.00249 0.13744 0.00002 0.00001 0.54911 4 2PY 0.00000 -0.00001 -0.27833 0.39286 0.00000 5 2PZ 0.00000 0.00001 0.39286 0.27833 -0.00002 6 3S -0.01855 0.43047 -0.00003 0.00000 -0.29212 7 3PX -0.00324 0.07093 0.00000 0.00000 0.48009 8 3PY 0.00000 0.00000 -0.12872 0.18169 0.00000 9 3PZ 0.00000 0.00000 0.18169 0.12872 -0.00002 10 2 H 1S -0.00025 0.14221 0.17362 -0.24506 0.05409 11 2S 0.00390 0.00829 0.12034 -0.16987 0.04873 12 3 H 1S -0.00025 0.14221 0.12542 0.27289 0.05409 13 2S 0.00390 0.00829 0.08693 0.18916 0.04873 14 4 H 1S -0.00025 0.14220 -0.29904 -0.02783 0.05409 15 2S 0.00390 0.00829 -0.20727 -0.01929 0.04874 6 7 8 9 10 V V V V V Eigenvalues -- 0.07279 0.16528 0.16529 0.71060 0.71063 1 1 N 1S -0.11742 0.00000 0.00000 0.00000 0.00000 2 2S 0.17186 0.00000 0.00000 0.00000 -0.00001 3 2PX 0.20720 0.00002 0.00000 0.00003 -0.00003 4 2PY 0.00001 -0.11152 0.40906 -0.36243 0.23061 5 2PZ -0.00001 0.40906 0.11152 -0.23060 -0.36244 6 3S 1.69072 0.00009 -0.00005 -0.00003 0.00007 7 3PX 0.44531 0.00005 -0.00001 -0.00004 0.00006 8 3PY 0.00002 -0.26380 0.96760 1.13724 -0.72365 9 3PZ -0.00002 0.96761 0.26378 0.72357 1.13735 10 2 H 1S -0.06220 -0.02686 0.09859 0.70317 -0.44735 11 2S -0.89359 -0.42887 1.57304 0.01387 -0.00895 12 3 H 1S -0.06220 -0.07193 -0.07258 -0.73903 -0.38522 13 2S -0.89361 -1.14788 -1.15787 -0.01455 -0.00770 14 4 H 1S -0.06222 0.09882 -0.02602 0.03588 0.83272 15 2S -0.89366 1.57661 -0.41510 0.00071 0.01647 11 12 13 14 15 V V V V V Eigenvalues -- 0.72813 0.92681 0.92682 0.94278 1.27976 1 1 N 1S -0.03066 -0.00008 0.00004 0.09570 -0.00910 2 2S 0.07645 0.00058 -0.00029 -0.75620 -1.79687 3 2PX -0.99916 0.00011 -0.00007 -0.18908 -0.06567 4 2PY -0.00003 0.22949 -0.93228 0.00055 0.00000 5 2PZ 0.00003 -0.93227 -0.22949 -0.00064 0.00001 6 3S 0.40866 -0.00055 0.00029 0.75920 3.67385 7 3PX 1.17310 0.00016 -0.00006 -0.12976 0.80561 8 3PY 0.00006 -0.29772 1.20947 -0.00065 -0.00005 9 3PZ -0.00002 1.20947 0.29773 0.00073 0.00008 10 2 H 1S -0.02531 0.16806 -0.68483 0.74666 -0.47955 11 2S -0.23044 -0.35313 1.43611 -0.53200 -0.69564 12 3 H 1S -0.02536 0.50841 0.48891 0.74647 -0.47956 13 2S -0.23044 -1.06668 -1.02458 -0.53160 -0.69562 14 4 H 1S -0.02534 -0.67827 0.19681 0.74553 -0.47949 15 2S -0.23044 1.42105 -0.41216 -0.52993 -0.69556 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07131 2 2S -0.13004 0.40773 3 2PX 0.03521 -0.08072 0.64084 4 2PY 0.00000 0.00000 0.00000 0.46361 5 2PZ 0.00000 0.00000 -0.00001 0.00000 0.46361 6 3S -0.25270 0.45895 -0.20258 0.00001 0.00000 7 3PX 0.03953 -0.11168 0.54673 0.00000 -0.00001 8 3PY 0.00000 0.00000 0.00000 0.21441 0.00000 9 3PZ 0.00000 0.00000 -0.00001 0.00000 0.21441 10 2 H 1S -0.04853 0.09858 0.09849 -0.28920 0.00000 11 2S 0.01199 -0.01018 0.05582 -0.20045 -0.00001 12 3 H 1S -0.04853 0.09858 0.09850 0.14460 0.25045 13 2S 0.01199 -0.01018 0.05582 0.10023 0.17360 14 4 H 1S -0.04853 0.09858 0.09849 0.14460 -0.25045 15 2S 0.01199 -0.01017 0.05582 0.10022 -0.17359 6 7 8 9 10 6 3S 0.54197 7 3PX -0.21930 0.47106 8 3PY 0.00000 0.00000 0.09916 9 3PZ 0.00000 -0.00001 0.00000 0.09916 10 2 H 1S 0.09084 0.07211 -0.13375 0.00000 0.22670 11 2S -0.02149 0.04794 -0.09271 0.00000 0.13267 12 3 H 1S 0.09084 0.07211 0.06687 0.11583 -0.04390 13 2S -0.02149 0.04794 0.04636 0.08028 -0.05490 14 4 H 1S 0.09085 0.07211 0.06687 -0.11583 -0.04390 15 2S -0.02147 0.04795 0.04635 -0.08028 -0.05489 11 12 13 14 15 11 2S 0.09159 12 3 H 1S -0.05490 0.22670 13 2S -0.03842 0.13267 0.09159 14 4 H 1S -0.05489 -0.04390 -0.05489 0.22669 15 2S -0.03842 -0.05489 -0.03842 0.13266 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 0.64084 4 2PY 0.00000 0.00000 0.00000 0.46361 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46361 6 3S -0.04343 0.35592 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.28392 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 0.11134 10 2 H 1S -0.00165 0.02546 0.01247 0.08635 0.00000 11 2S 0.00095 -0.00430 0.00425 0.03596 0.00000 12 3 H 1S -0.00165 0.02546 0.01247 0.02159 0.06476 13 2S 0.00095 -0.00430 0.00425 0.00899 0.02697 14 4 H 1S -0.00165 0.02545 0.01247 0.02159 0.06476 15 2S 0.00095 -0.00430 0.00425 0.00899 0.02697 6 7 8 9 10 6 3S 0.54197 7 3PX 0.00000 0.47106 8 3PY 0.00000 0.00000 0.09916 9 3PZ 0.00000 0.00000 0.00000 0.09916 10 2 H 1S 0.03684 0.01558 0.06814 0.00000 0.22670 11 2S -0.01510 0.01006 0.04590 0.00000 0.08733 12 3 H 1S 0.03684 0.01558 0.01703 0.05110 -0.00152 13 2S -0.01510 0.01007 0.01147 0.03442 -0.01051 14 4 H 1S 0.03684 0.01558 0.01703 0.05110 -0.00152 15 2S -0.01509 0.01007 0.01147 0.03442 -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 0.22669 15 2S -0.01799 -0.01051 -0.01799 0.08733 0.09159 Gross orbital populations: 1 1 1 N 1S 1.99688 2 2S 0.79821 3 2PX 0.97491 4 2PY 0.75842 5 2PZ 0.75841 6 3S 0.91970 7 3PX 0.83191 8 3PY 0.38155 9 3PZ 0.38155 10 2 H 1S 0.53317 11 2S 0.19965 12 3 H 1S 0.53317 13 2S 0.19965 14 4 H 1S 0.53315 15 2S 0.19966 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.838833 0.320905 0.320904 0.320909 2 H 0.320905 0.492957 -0.040527 -0.040518 3 H 0.320904 -0.040527 0.492960 -0.040518 4 H 0.320909 -0.040518 -0.040518 0.492940 Mulliken atomic charges: 1 1 N -0.801551 2 H 0.267183 3 H 0.267181 4 H 0.267187 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 418.7978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2910 Y= 0.0000 Z= 0.0000 Tot= 2.2910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8613 YY= -6.1806 ZZ= -6.1804 XY= 0.5501 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7872 YY= 5.8935 ZZ= 5.8937 XY= 0.5501 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 162.2366 YYY= -5.1350 ZZZ= 0.0000 XYY= 21.1668 XXY= -5.7287 XXZ= -0.0006 XZZ= 21.0343 YZZ= -0.8003 YYZ= -0.0001 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -921.4581 YYYY= -12.4895 ZZZZ= -9.6957 XXXY= 38.9502 XXXZ= 0.0026 YYYX= 17.1361 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.1196 XXZZ= -74.7427 YYZZ= -3.2599 XXYZ= -0.0019 YYXZ= 0.0003 ZZXY= 3.0958 N-N= 1.189446516903D+01 E-N=-1.557646294442D+02 KE= 5.623117538052D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.303217 22.053878 2 O -0.859663 1.810436 3 O -0.457477 1.311959 4 O -0.457463 1.311981 5 O -0.240461 1.627334 6 V 0.072792 0.991373 7 V 0.165283 1.071444 8 V 0.165286 1.071440 9 V 0.710597 1.687494 10 V 0.710633 1.687529 11 V 0.728126 2.809464 12 V 0.926811 3.291630 13 V 0.926818 3.291625 14 V 0.942785 3.052507 15 V 1.279758 2.690427 Total kinetic energy from orbitals= 5.623117538052D+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: Title Card Required Storage needed: 789 in NPA, 970 in NBO ( 33554320 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) 1.53416 -0.57671 3 N 1 S Ryd( 3S) 0.00035 1.24540 4 N 1 px Val( 2p) 1.84318 -0.21763 5 N 1 px Ryd( 3p) 0.00543 0.73181 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) 1.36357 -0.16655 9 N 1 pz Ryd( 3p) 0.00166 0.77554 10 H 2 S Val( 1S) 0.62744 0.12792 11 H 2 S Ryd( 2S) 0.00148 0.56417 12 H 3 S Val( 1S) 0.62744 0.12792 13 H 3 S Ryd( 2S) 0.00148 0.56418 14 H 4 S Val( 1S) 0.62743 0.12790 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 -1.11326 1.99968 6.10448 0.00910 8.11326 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 0.37109 0.00000 0.62743 0.00148 0.62891 ======================================================================= * 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 -0.2861 0.0048 0.8160 0.0285 0.0000 0.0000 ( 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 0.2861 -0.0048 0.4080 0.0143 0.7067 0.0247 ( 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 0.2861 -0.0048 0.4080 0.0143 -0.7067 -0.0247 ( 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 -0.8671 0.0516 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%) 7. (0.00000) RY*( 2) N 1 s( 0.03%)p99.99( 99.97%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 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 90.0 293.0 90.0 288.4 4.6 -- -- -- 2. BD ( 1) N 1 - H 3 37.1 49.7 34.8 56.3 4.6 -- -- -- 3. BD ( 1) N 1 - H 4 142.9 49.7 145.3 56.3 4.6 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 180.0 -- -- -- -- 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 -0.61729 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 -0.29688 6. RY*( 1) N 1 0.00000 1.24470 7. RY*( 2) N 1 0.00000 0.73447 8. RY*( 3) N 1 0.00000 0.77339 9. RY*( 4) N 1 0.00000 0.77340 10. RY*( 1) H 2 0.00148 0.56380 11. RY*( 1) H 3 0.00148 0.56380 12. RY*( 1) H 4 0.00148 0.56381 13. BD*( 1) N 1 - H 2 0.00005 0.46929 14. BD*( 1) N 1 - H 3 0.00005 0.46928 15. BD*( 1) N 1 - H 4 0.00005 0.46924 ------------------------------- 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|UNPC-CHWS-LAP83|SP|RB3LYP|6-31G|H3N1|TS3210|15-Oct-2012|0||# b3lyp /6-31g nosymm pop=(nbo,full) geom=connectivity||Title Card Required||0 ,1|N,0,-3.377924,0.240083,-0.000005|H,0,-2.980494,-0.697096,0.000033|H ,0,-2.980475,0.70864,0.811633|H,0,-2.980523,0.708694,-0.81166||Version =EM64W-G09RevC.01|HF=-56.5282787|RMSD=3.039e-009|Dipole=0.9013487,-0.0 000071,-0.0000018|Quadrupole=-8.7634882,4.3816763,4.3818119,0.4089596, 0.000082,-0.000135|PG=C01 [X(H3N1)]||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 15 22:56:19 2012.