Entering Link 1 = C:\G09W\l1.exe PID= 2256. 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 22-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\nh3_optimised_lucyb.chk -------------------------------------------------- # hf/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=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------ nh3 mo ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.56062 0.799 -0.01043 H -0.36257 -0.17239 -0.01053 H -0.36255 1.28478 0.83077 H -0.36267 1.28468 -0.85165 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.560623 0.799000 -0.010431 2 1 0 -0.362565 -0.172392 -0.010528 3 1 0 -0.362548 1.284777 0.830769 4 1 0 -0.362666 1.284676 -0.851649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.991378 0.000000 3 H 0.991378 1.682594 0.000000 4 H 0.991320 1.682418 1.682418 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): 331.6671119 331.5806306 177.1470309 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 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 12.1531568487 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= 205 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= 205 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=827003. SCF Done: E(RHF) = -56.1655212348 A.U. after 10 cycles Convg = 0.1848D-08 -V/T = 1.9989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.51786 -1.13071 -0.64114 -0.64113 -0.39107 Alpha virt. eigenvalues -- 0.22897 0.32815 0.32816 0.95617 0.95628 Alpha virt. eigenvalues -- 0.97313 1.15789 1.28258 1.28259 1.45392 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.51786 -1.13071 -0.64114 -0.64113 -0.39107 1 1 N 1S 0.99595 -0.20279 0.00000 -0.00001 0.03575 2 2S 0.02328 0.42009 0.00000 0.00002 -0.08933 3 2PX 0.00130 0.06063 0.00000 0.00003 0.58029 4 2PY 0.00000 0.00002 0.40923 -0.23631 0.00001 5 2PZ 0.00000 -0.00003 0.23630 0.40924 -0.00003 6 3S -0.01053 0.45087 0.00000 0.00005 -0.12183 7 3PX -0.00111 0.03235 0.00000 0.00002 0.54070 8 3PY 0.00000 0.00001 0.22546 -0.13019 0.00001 9 3PZ 0.00000 -0.00001 0.13019 0.22546 -0.00003 10 2 H 1S -0.00019 0.14180 -0.25605 0.14785 0.02887 11 2S 0.00226 0.00645 -0.13161 0.07601 0.01386 12 3 H 1S -0.00019 0.14180 0.25607 0.14782 0.02887 13 2S 0.00226 0.00645 0.13162 0.07599 0.01386 14 4 H 1S -0.00019 0.14183 -0.00002 -0.29568 0.02886 15 2S 0.00226 0.00645 -0.00001 -0.15199 0.01384 6 7 8 9 10 V V V V V Eigenvalues -- 0.22897 0.32815 0.32816 0.95617 0.95628 1 1 N 1S -0.12110 0.00000 0.00001 -0.00001 0.00000 2 2S 0.12672 0.00000 0.00001 -0.00001 0.00000 3 2PX 0.08469 0.00000 0.00002 -0.00021 -0.00001 4 2PY -0.00001 0.27517 -0.15886 0.24164 -0.41860 5 2PZ 0.00002 0.15886 0.27516 -0.41853 -0.24168 6 3S 1.89693 0.00000 -0.00025 -0.00001 0.00000 7 3PX 0.24923 0.00001 0.00006 0.00033 0.00002 8 3PY -0.00001 1.03687 -0.59857 -0.81255 1.40765 9 3PZ 0.00001 0.59860 1.03682 1.40735 0.81272 10 2 H 1S -0.03972 0.02757 -0.01594 -0.40793 0.70626 11 2S -0.95723 1.60266 -0.92515 -0.15648 0.27147 12 3 H 1S -0.03972 -0.02757 -0.01594 -0.40792 -0.70627 13 2S -0.95723 -1.60261 -0.92524 -0.15647 -0.27148 14 4 H 1S -0.03970 0.00000 0.03183 0.81534 0.00001 15 2S -0.95711 -0.00005 1.85074 0.31330 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.97313 1.15789 1.28258 1.28259 1.45392 1 1 N 1S -0.02461 0.08734 0.00000 -0.00003 0.03444 2 2S 0.04128 -0.12565 0.00000 -0.00001 -1.92167 3 2PX -0.98918 -0.22064 -0.00001 0.00001 -0.06206 4 2PY -0.00008 0.00022 -0.86277 0.49801 -0.00003 5 2PZ 0.00016 -0.00037 -0.49799 -0.86280 0.00006 6 3S 0.26980 -0.45015 0.00000 0.00032 3.53437 7 3PX 1.07891 -0.04487 0.00001 0.00012 0.31425 8 3PY 0.00023 -0.00047 0.91289 -0.52697 0.00013 9 3PZ -0.00042 0.00081 0.52692 0.91298 -0.00024 10 2 H 1S -0.11465 0.81511 -0.67436 0.38888 -0.10633 11 2S -0.07433 -0.29318 1.13062 -0.65257 -0.79447 12 3 H 1S -0.11465 0.81511 0.67427 0.38903 -0.10633 13 2S -0.07433 -0.29318 -1.13048 -0.65283 -0.79447 14 4 H 1S -0.11491 0.81494 0.00009 -0.77894 -0.10634 15 2S -0.07450 -0.29206 -0.00015 1.30564 -0.79473 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06862 2 2S -0.13040 0.36999 3 2PX 0.01950 -0.05268 0.68083 4 2PY 0.00000 0.00000 0.00001 0.44662 5 2PZ 0.00000 0.00000 -0.00002 -0.00001 0.44663 6 3S -0.21254 0.40008 -0.08675 -0.00001 0.00002 7 3PX 0.02333 -0.06948 0.63145 0.00001 -0.00002 8 3PY 0.00000 0.00000 0.00001 0.24606 0.00000 9 3PZ 0.00000 0.00001 -0.00003 0.00000 0.24606 10 2 H 1S -0.05583 0.11398 0.05071 -0.27944 -0.00001 11 2S 0.00288 0.00305 0.01687 -0.14364 0.00001 12 3 H 1S -0.05583 0.11398 0.05071 0.13972 0.24200 13 2S 0.00288 0.00305 0.01687 0.07181 0.12440 14 4 H 1S -0.05583 0.11398 0.05068 0.13973 -0.24203 15 2S 0.00289 0.00304 0.01685 0.07183 -0.12441 6 7 8 9 10 6 3S 0.43647 7 3PX -0.10256 0.58681 8 3PY -0.00001 0.00001 0.13557 9 3PZ 0.00002 -0.00003 0.00000 0.13556 10 2 H 1S 0.12085 0.04040 -0.15396 -0.00001 0.21673 11 2S 0.00240 0.01540 -0.07914 0.00000 0.09251 12 3 H 1S 0.12085 0.04040 0.07698 0.13333 -0.04554 13 2S 0.00240 0.01540 0.03957 0.06854 -0.04230 14 4 H 1S 0.12083 0.04038 0.07698 -0.13334 -0.04554 15 2S 0.00238 0.01538 0.03957 -0.06854 -0.04231 11 12 13 14 15 11 2S 0.04668 12 3 H 1S -0.04230 0.21673 13 2S -0.02262 0.09251 0.04668 14 4 H 1S -0.04232 -0.04554 -0.04232 0.21675 15 2S -0.02263 -0.04231 -0.02263 0.09251 0.04668 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06862 2 2S -0.02898 0.36999 3 2PX 0.00000 0.00000 0.68083 4 2PY 0.00000 0.00000 0.00000 0.44662 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44663 6 3S -0.03653 0.31027 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32791 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12778 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12778 10 2 H 1S -0.00212 0.03152 0.00346 0.09342 0.00000 11 2S 0.00023 0.00132 0.00066 0.02741 0.00000 12 3 H 1S -0.00212 0.03152 0.00346 0.02336 0.07006 13 2S 0.00023 0.00132 0.00066 0.00685 0.02056 14 4 H 1S -0.00212 0.03152 0.00345 0.02336 0.07008 15 2S 0.00024 0.00132 0.00066 0.00685 0.02056 6 7 8 9 10 6 3S 0.43647 7 3PX 0.00000 0.58681 8 3PY 0.00000 0.00000 0.13557 9 3PZ 0.00000 0.00000 0.00000 0.13556 10 2 H 1S 0.05056 0.00449 0.08388 0.00000 0.21673 11 2S 0.00172 0.00164 0.04133 0.00000 0.06090 12 3 H 1S 0.05056 0.00449 0.02098 0.06291 -0.00125 13 2S 0.00172 0.00164 0.01033 0.03099 -0.00739 14 4 H 1S 0.05056 0.00448 0.02097 0.06292 -0.00125 15 2S 0.00170 0.00164 0.01033 0.03100 -0.00739 11 12 13 14 15 11 2S 0.04668 12 3 H 1S -0.00739 0.21673 13 2S -0.01001 0.06090 0.04668 14 4 H 1S -0.00739 -0.00125 -0.00739 0.21675 15 2S -0.01001 -0.00739 -0.01001 0.06090 0.04668 Gross orbital populations: 1 1 1 N 1S 1.99745 2 2S 0.74981 3 2PX 1.02107 4 2PY 0.75565 5 2PZ 0.75566 6 3S 0.86703 7 3PX 0.93310 8 3PY 0.45117 9 3PZ 0.45116 10 2 H 1S 0.52555 11 2S 0.14708 12 3 H 1S 0.52555 13 2S 0.14708 14 4 H 1S 0.52559 15 2S 0.14706 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.963556 0.339510 0.339510 0.339513 2 H 0.339510 0.385200 -0.026032 -0.026047 3 H 0.339510 -0.026032 0.385200 -0.026047 4 H 0.339513 -0.026047 -0.026047 0.385231 Mulliken atomic charges: 1 1 N -0.982089 2 H 0.327369 3 H 0.327369 4 H 0.327350 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): = 58.5142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3849 Y= 0.0001 Z= -0.0002 Tot= 1.3849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6523 YY= -5.6614 ZZ= -5.6620 XY= 1.1064 XZ= -0.0141 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3271 YY= 1.6638 ZZ= 1.6633 XY= 1.1064 XZ= -0.0141 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.1739 YYY= -14.6242 ZZZ= 0.1772 XYY= 4.3444 XXY= -8.5111 XXZ= 0.1109 XZZ= 3.4607 YZZ= -3.4704 YYZ= 0.0595 XYZ= -0.0113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1979 YYYY= -33.6654 ZZZZ= -8.6159 XXXY= 12.9229 XXXZ= -0.1686 YYYX= 9.3365 YYYZ= 0.1533 ZZZX= -0.1082 ZZZY= 0.1086 XXYY= -12.0562 XXZZ= -5.2570 YYZZ= -4.8024 XXYZ= 0.0885 YYXZ= -0.0452 ZZXY= 2.4295 N-N= 1.215315684873D+01 E-N=-1.562190006668D+02 KE= 5.622547789974D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.517860 22.115923 2 O -1.130712 1.819683 3 O -0.641145 1.307158 4 O -0.641126 1.307207 5 O -0.391074 1.562769 6 V 0.228969 0.872395 7 V 0.328152 0.833595 8 V 0.328162 0.833600 9 V 0.956169 1.753806 10 V 0.956276 1.753964 11 V 0.973125 2.787513 12 V 1.157891 2.597331 13 V 1.282576 3.588266 14 V 1.282592 3.588291 15 V 1.453922 3.056057 Total kinetic energy from orbitals= 5.622547789974D+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 mo 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) 1.99971 -15.37718 2 N 1 S Val( 2S) 1.43028 -0.67423 3 N 1 S Ryd( 3S) 0.00005 1.41457 4 N 1 px Val( 2p) 1.95591 -0.37313 5 N 1 px Ryd( 3p) 0.00433 0.97108 6 N 1 py Val( 2p) 1.39097 -0.18855 7 N 1 py Ryd( 3p) 0.00146 1.02945 8 N 1 pz Val( 2p) 1.39097 -0.18854 9 N 1 pz Ryd( 3p) 0.00146 1.02943 10 H 2 S Val( 1S) 0.60781 0.31705 11 H 2 S Ryd( 2S) 0.00046 0.67728 12 H 3 S Val( 1S) 0.60781 0.31705 13 H 3 S Ryd( 2S) 0.00046 0.67728 14 H 4 S Val( 1S) 0.60784 0.31712 15 H 4 S Ryd( 2S) 0.00046 0.67724 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.17515 1.99971 6.16813 0.00731 8.17515 H 2 0.39172 0.00000 0.60781 0.00046 0.60828 H 3 0.39172 0.00000 0.60781 0.00046 0.60828 H 4 0.39170 0.00000 0.60784 0.00046 0.60830 ======================================================================= * Total * 0.00000 1.99971 7.99160 0.00870 10.00000 Natural Population -------------------------------------------------------- Core 1.99971 ( 99.9854% of 2) Valence 7.99160 ( 99.8950% of 8) Natural Minimal Basis 9.99130 ( 99.9130% of 10) Natural Rydberg Basis 0.00870 ( 0.0870% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.43)2p( 4.74)3p( 0.01) H 2 1S( 0.61) H 3 1S( 0.61) H 4 1S( 0.61) 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 9.99861 0.00139 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99971 ( 99.985% of 2) Valence Lewis 7.99890 ( 99.986% of 8) ================== ============================ Total Lewis 9.99861 ( 99.986% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00139 ( 0.014% of 10) ================== ============================ Total non-Lewis 0.00139 ( 0.014% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99964) BD ( 1) N 1 - H 2 ( 69.60%) 0.8343* N 1 s( 31.15%)p 2.21( 68.85%) -0.0001 -0.5581 -0.0010 -0.1478 0.0006 0.8161 0.0265 0.0000 0.0000 ( 30.40%) 0.5513* H 2 s(100.00%) -1.0000 0.0000 2. (1.99964) BD ( 1) N 1 - H 3 ( 69.60%) 0.8343* N 1 s( 31.15%)p 2.21( 68.85%) 0.0001 0.5581 0.0010 0.1478 -0.0006 0.4080 0.0132 0.7067 0.0229 ( 30.40%) 0.5513* H 3 s(100.00%) 1.0000 0.0000 3. (1.99964) BD ( 1) N 1 - H 4 ( 69.60%) 0.8343* N 1 s( 31.15%)p 2.21( 68.85%) 0.0001 0.5581 0.0010 0.1477 -0.0006 0.4080 0.0132 -0.7068 -0.0229 ( 30.40%) 0.5513* H 4 s(100.00%) 1.0000 0.0000 4. (1.99971) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99997) LP ( 1) N 1 s( 6.54%)p14.28( 93.46%) 0.0000 0.2557 -0.0047 -0.9656 0.0465 0.0000 0.0000 0.0001 0.0000 6. (0.00000) RY*( 1) N 1 s(100.00%)p 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s( 0.01%)p99.99( 99.99%) 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. (0.00046) RY*( 1) H 2 s(100.00%) 0.0000 1.0000 11. (0.00046) RY*( 1) H 3 s(100.00%) 0.0000 1.0000 12. (0.00046) RY*( 1) H 4 s(100.00%) 0.0000 1.0000 13. (0.00000) BD*( 1) N 1 - H 2 ( 30.40%) 0.5513* N 1 s( 31.15%)p 2.21( 68.85%) ( 69.60%) -0.8343* H 2 s(100.00%) 14. (0.00000) BD*( 1) N 1 - H 3 ( 30.40%) 0.5513* N 1 s( 31.15%)p 2.21( 68.85%) ( 69.60%) -0.8343* H 3 s(100.00%) 15. (0.00000) BD*( 1) N 1 - H 4 ( 30.40%) 0.5513* N 1 s( 31.15%)p 2.21( 68.85%) ( 69.60%) -0.8343* 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 90.0 281.5 90.0 279.9 1.6 -- -- -- 2. BD ( 1) N 1 - H 3 31.9 67.8 31.5 70.7 1.6 -- -- -- 3. BD ( 1) N 1 - H 4 148.1 67.8 148.6 70.7 1.6 -- -- -- 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 0.73 16.05 0.097 4. CR ( 1) N 1 / 11. RY*( 1) H 3 0.73 16.05 0.097 4. CR ( 1) N 1 / 12. RY*( 1) H 4 0.73 16.05 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99964 -0.84454 2. BD ( 1) N 1 - H 3 1.99964 -0.84454 3. BD ( 1) N 1 - H 4 1.99964 -0.84457 4. CR ( 1) N 1 1.99971 -15.37686 10(v),11(v),12(v) 5. LP ( 1) N 1 1.99997 -0.40874 6. RY*( 1) N 1 0.00000 1.41430 7. RY*( 2) N 1 0.00000 0.97410 8. RY*( 3) N 1 0.00000 1.02501 9. RY*( 4) N 1 0.00000 1.02499 10. RY*( 1) H 2 0.00046 0.67731 11. RY*( 1) H 3 0.00046 0.67731 12. RY*( 1) H 4 0.00046 0.67726 13. BD*( 1) N 1 - H 2 0.00000 0.82492 14. BD*( 1) N 1 - H 3 0.00000 0.82492 15. BD*( 1) N 1 - H 4 0.00000 0.82505 ------------------------------- Total Lewis 9.99861 ( 99.9861%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00139 ( 0.0139%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP86|SP|RHF|6-31G|H3N1|LEB09|22-Jan-2013|0||# hf/6-31g nosymm pop=(nbo,full) geom=connectivity||nh3 mo||0,1|N,0,-0.56062256,0 .79900017,-0.01043053|H,0,-0.36256532,-0.17239204,-0.01052805|H,0,-0.3 6254754,1.28477711,0.83076894|H,0,-0.3626664,1.28467561,-0.85164927||V ersion=EM64W-G09RevC.01|HF=-56.1655212|RMSD=1.848e-009|Dipole=0.544856 7,0.0000364,-0.0000745|Quadrupole=-2.4736059,1.2370157,1.2365901,0.822 5776,-0.0105056,0.0001628|PG=C01 [X(H3N1)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 18:58:08 2013.