NH3_nbo FOpt RB3LYP 6-31G(d,p) Number of atoms I 4 Info1-9 I N= 9 18 17 0 0 0 100 2 18 -502 Full Title C N= 1 NH3_nbo Route C N= 8 # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity i nt=ultrafine scf=conver=9 opt=tight Charge I 0 Multiplicity I 1 Number of electrons I 10 Number of alpha electrons I 5 Number of beta electrons I 5 Number of basis functions I 30 Number of independent functions I 30 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 4 7 1 1 1 Nuclear charges R N= 4 7.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 12 0.00000000E+00 0.00000000E+00 2.25319625E-01 0.00000000E+00 1.77101934E+00 -5.25744525E-01 -1.53374720E+00 -8.85510624E-01 -5.25744525E-01 1.53374720E+00 -8.85510624E-01 -5.25744525E-01 Number of symbols in /Mol/ I 0 Redundant internal dimensions I N= 4 7 3 3 1 Redundant internal coordinate indices I N= 28 1 2 0 0 1 3 0 0 1 4 0 0 2 1 3 0 2 1 4 0 3 1 4 0 2 1 4 3 Redundant internal coordinates R N= 7 1.92369614E+00 1.92369615E+00 1.92369615E+00 1.84559154E+00 1.84559154E+00 1.84559012E+00 -1.95239019E+00 ZRed-IntVec I N= 7 0 0 0 0 0 0 0 ZRed-FPVec R N= 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 ZRed-Constraint1 R N= 7 1.92369614E+00 1.92369615E+00 1.92369615E+00 1.84559154E+00 1.84559154E+00 1.84559012E+00 -1.95239019E+00 ZRed-Constraint2 R N= 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Force Field I 0 Atom Types C N= 4 Int Atom Types I N= 4 0 0 0 0 MM charges R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 4 14 1 1 1 Real atomic weights R N= 4 1.40030740E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom fragment info I N= 4 0 0 0 0 Atom residue num I N= 4 0 0 0 0 Nuclear spins I N= 4 2 1 1 1 Nuclear ZEff R N= 4 -4.55000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear ZNuc R N= 4 7.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Nuclear QMom R N= 4 2.04400000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 4 4.03761000E-01 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 4 -1 -1 -1 -1 Number of residues I 0 Number of secondary structures I 0 Number of contracted shells I 13 Number of primitive shells I 26 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 0 Highest angular momentum I 2 Largest degree of contraction I 6 Shell types I N= 13 0 -1 -1 2 0 0 1 0 0 1 0 0 1 Number of primitives per shell I N= 13 6 3 1 1 3 1 1 3 1 1 3 1 1 Shell to atom map I N= 13 1 1 1 1 2 2 2 3 3 3 4 4 4 Primitive exponents R N= 26 4.17351146E+03 6.27457911E+02 1.42902093E+02 4.02343293E+01 1.28202129E+01 4.39043701E+00 1.16263619E+01 2.71627981E+00 7.72218397E-01 2.12031498E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 Contraction coefficients R N= 26 1.83477216E-03 1.39946270E-02 6.85865518E-02 2.32240873E-01 4.69069948E-01 3.60455199E-01 -1.14961182E-01 -1.69117479E-01 1.14585195E+00 1.00000000E+00 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 1.00000000E+00 P(S=P) Contraction coefficients R N= 26 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.75797439E-02 3.23907296E-01 7.40895140E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Coordinates of each shell R N= 39 0.00000000E+00 0.00000000E+00 2.25319625E-01 0.00000000E+00 0.00000000E+00 2.25319625E-01 0.00000000E+00 0.00000000E+00 2.25319625E-01 0.00000000E+00 0.00000000E+00 2.25319625E-01 0.00000000E+00 1.77101934E+00 -5.25744525E-01 0.00000000E+00 1.77101934E+00 -5.25744525E-01 0.00000000E+00 1.77101934E+00 -5.25744525E-01 -1.53374720E+00 -8.85510624E-01 -5.25744525E-01 -1.53374720E+00 -8.85510624E-01 -5.25744525E-01 -1.53374720E+00 -8.85510624E-01 -5.25744525E-01 1.53374720E+00 -8.85510624E-01 -5.25744525E-01 1.53374720E+00 -8.85510624E-01 -5.25744525E-01 1.53374720E+00 -8.85510624E-01 -5.25744525E-01 Constraint Structure R N= 12 0.00000000E+00 0.00000000E+00 2.25319625E-01 0.00000000E+00 1.77101934E+00 -5.25744525E-01 -1.53374720E+00 -8.85510624E-01 -5.25744525E-01 1.53374720E+00 -8.85510624E-01 -5.25744525E-01 Num ILSW I 100 ILSW I N= 100 0 1 0 0 2 0 0 0 0 0 402 1342177280 5 0 0 0 2 0 0 0 1 0 1 0 1 1 0 0 0 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 4 41 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Num RLSW I 41 RLSW R N= 41 8.00000000E-01 7.20000000E-01 1.00000000E+00 8.10000000E-01 2.00000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 MxBond I 3 NBond I N= 4 3 1 1 1 IBond I N= 12 2 3 4 1 0 0 1 0 0 1 0 0 RBond R N= 12 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 Virial Ratio R 2.009134274589399E+00 SCF Energy R -5.655776872300901E+01 Total Energy R -5.655776872300901E+01 RMS Force R 3.179703588165876E-06 RMS Density R 7.491950288651797E-10 External E-field R N= 35 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 IOpCl I 0 IROHF I 0 Alpha Orbital Energies R N= 30 -1.43056816E+01 -8.44658767E-01 -4.50297053E-01 -4.50296852E-01 -2.53176344E-01 7.98515220E-02 1.69226245E-01 1.69226279E-01 6.78512095E-01 6.78512391E-01 7.14368772E-01 8.75552759E-01 8.75552812E-01 8.85530224E-01 1.13372207E+00 1.41878434E+00 1.41878467E+00 1.83050373E+00 2.09377256E+00 2.24221073E+00 2.24221132E+00 2.34639228E+00 2.34639280E+00 2.79256461E+00 2.95068156E+00 2.95068192E+00 3.19852002E+00 3.42895594E+00 3.42895619E+00 3.90460835E+00 Alpha MO coefficients R N= 900 9.92740094E-01 3.46023068E-02 -2.57876551E-16 -3.97890596E-10 -1.45824698E-03 3.85452295E-03 -6.10107066E-16 -6.09173170E-10 2.76016130E-04 -7.94616569E-03 -7.94616645E-03 -8.09539066E-03 1.73337294E-16 1.67159507E-16 8.93942832E-10 1.09361687E-04 -4.15249034E-04 5.17463376E-17 2.39303937E-04 -6.68753762E-05 1.09360839E-04 -4.15249309E-04 -2.07243699E-04 -1.19652315E-04 -6.68754932E-05 1.09360839E-04 -4.15249309E-04 2.07243699E-04 -1.19652315E-04 -6.68754932E-05 -2.00266183E-01 4.15307328E-01 -2.07788941E-15 -8.64658004E-08 -1.08023851E-01 4.12326202E-01 4.00473340E-15 -3.32758305E-08 -4.82308957E-02 -7.84984756E-03 -7.84983359E-03 -1.07010662E-02 -3.06235581E-16 -3.72276465E-16 8.21924584E-09 1.47032406E-01 2.02069640E-02 -2.92478806E-16 -1.83380544E-02 5.21790446E-03 1.47032444E-01 2.02069721E-02 1.58812217E-02 9.16903274E-03 5.21790280E-03 1.47032444E-01 2.02069721E-02 -1.58812217E-02 9.16903274E-03 5.21790280E-03 -6.28381513E-08 1.29159441E-07 1.05641771E-09 4.78780565E-01 5.48901829E-08 2.33332090E-07 5.08440555E-10 2.30431293E-01 1.38800619E-08 -1.17808599E-02 1.17808365E-02 -1.24047107E-08 -3.00154461E-11 -6.58013264E-11 -2.98219442E-02 2.82416646E-01 2.09776215E-01 2.89170801E-11 -7.08056583E-03 6.87295857E-03 -1.41208374E-01 -1.04888145E-01 -8.74090602E-03 8.05912024E-03 -3.43647445E-03 -1.41208372E-01 -1.04888144E-01 8.74090601E-03 8.05912028E-03 -3.43647443E-03 1.33912123E-16 3.56162757E-15 4.78780632E-01 -1.05641747E-09 -1.06163775E-15 -1.06083025E-14 2.30431403E-01 -5.08440590E-10 1.26952669E-15 2.59957794E-11 -2.59929103E-11 1.24754210E-15 -1.36033922E-02 -2.98219455E-02 6.58014443E-11 -6.23143819E-10 -4.62863075E-10 1.31056884E-02 1.56229361E-11 -1.51650308E-11 -2.44579972E-01 -1.81671658E-01 -2.03398345E-03 -8.74090385E-03 -5.95214878E-03 2.44579973E-01 1.81671658E-01 -2.03398348E-03 8.74090381E-03 5.95214879E-03 -7.65298779E-02 1.61905352E-01 9.62766930E-16 -5.37890103E-08 5.53131101E-01 3.52511185E-01 4.22045189E-15 -5.41637449E-08 4.52613271E-01 2.75183479E-03 2.75182915E-03 -3.76089730E-02 -1.19409268E-16 -4.74959604E-16 -1.61003294E-08 -6.57976009E-02 -6.99334978E-02 -1.95438376E-16 4.21735665E-03 1.56342505E-02 -6.57974963E-02 -6.99333914E-02 -3.65233178E-03 -2.10867492E-03 1.56342570E-02 -6.57974963E-02 -6.99333914E-02 3.65233178E-03 -2.10867492E-03 1.56342570E-02 -1.27786717E-01 1.67397228E-01 -1.35650089E-14 -3.97737859E-08 -1.96067486E-01 1.81054906E+00 -5.80056379E-14 -1.85802886E-07 -4.73758894E-01 -4.05593542E-02 -4.05593669E-02 -3.14009935E-02 5.89065707E-16 1.79600299E-15 1.56744376E-08 -5.31507584E-02 -9.17697052E-01 4.35141361E-16 -8.15027588E-03 2.64817214E-03 -5.31506658E-02 -9.17696733E-01 7.05833514E-03 4.07514983E-03 2.64817346E-03 -5.31506658E-02 -9.17696733E-01 -7.05833514E-03 4.07514983E-03 2.64817346E-03 -6.89587665E-15 -6.83204008E-15 4.15973034E-01 5.27078434E-08 -1.35658164E-14 1.07447709E-13 1.00230163E+00 1.27001463E-07 -3.27744382E-14 7.89310116E-10 -7.89316656E-10 -2.85727878E-15 7.19301057E-03 -1.44858653E-02 -1.83550401E-09 -1.30676237E-08 -2.06778660E-07 8.05489820E-03 -1.71459860E-11 6.82429389E-10 8.93136328E-02 1.41327340E+00 1.91222248E-03 -3.54646251E-03 -4.66421522E-03 -8.93136198E-02 -1.41327319E+00 1.91222338E-03 3.54646403E-03 4.66421454E-03 6.31481254E-09 -4.12094161E-08 5.27078483E-08 -4.15973037E-01 1.73126755E-09 1.77314201E-07 1.27001388E-07 -1.00230213E+00 1.61828941E-08 -6.22929500E-03 6.22931604E-03 -1.28614226E-08 9.11425812E-10 -1.83549925E-09 1.44858859E-02 1.03130291E-01 1.63190750E+00 1.02063507E-09 1.35328723E-04 -5.38577606E-03 -5.15650603E-02 -8.15953778E-01 3.54645574E-03 -6.00732344E-03 2.69289478E-03 -5.15650829E-02 -8.15954136E-01 -3.54645525E-03 -6.00732254E-03 2.69289596E-03 -1.18994569E-15 -1.74169278E-14 -3.46360680E-01 1.64558050E-09 6.86349423E-15 5.24128313E-14 1.08771248E+00 -5.16778595E-09 -1.06478492E-14 -5.60655036E-10 5.60639076E-10 -4.80491778E-15 1.36260488E-01 8.63060727E-02 -4.10043669E-10 3.66460434E-09 -7.15310016E-10 5.41178199E-02 -3.95380882E-11 -7.58479790E-11 6.67987564E-01 -1.30387789E-01 1.97708548E-02 -1.98301648E-02 -1.38256630E-02 -6.67987568E-01 1.30387790E-01 1.97708546E-02 1.98301644E-02 1.38256631E-02 -6.24527191E-08 -9.45895559E-08 -1.64558472E-09 -3.46360616E-01 -1.31869980E-07 2.32275705E-07 5.16778580E-09 1.08771403E+00 -3.65545751E-08 1.18004832E-01 -1.18005190E-01 2.33926572E-08 6.47379006E-10 4.10043535E-10 8.63062209E-02 -7.71326241E-01 1.50557505E-01 2.57116136E-10 8.32189290E-03 1.59645715E-02 3.85662301E-01 -7.52781129E-02 -1.98301313E-02 4.26689416E-02 -7.98231031E-03 3.85662295E-01 -7.52781117E-02 1.98301315E-02 4.26689418E-02 -7.98231017E-03 1.15184065E-02 -1.28002884E-01 -1.60094825E-14 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7.80674516E-15 -1.95396046E-06 -1.00222151E-07 -2.93850255E-01 5.08965669E-01 -1.00700711E-06 1.95396046E-06 1.00222159E-07 -2.93850255E-01 -5.08965669E-01 1.00700709E-06 2.43388115E-08 3.40656725E-07 2.46039941E-11 -1.58846142E-01 -2.16284388E-08 -9.89771233E-07 -1.07171069E-10 6.91807846E-01 2.60118582E-07 -3.88901190E-01 3.88900884E-01 3.56890530E-07 6.95694858E-11 3.50506864E-11 -2.26252633E-01 -5.23143392E-01 -5.24886847E-03 5.35623393E-11 -4.71717626E-01 -3.54741580E-01 2.61571988E-01 2.62473827E-03 -5.45759339E-02 -3.77189015E-01 1.77370822E-01 2.61571988E-01 2.62473827E-03 5.45759341E-02 -3.77189015E-01 1.77370822E-01 -1.70281152E-15 4.21583867E-15 -1.58846068E-01 -2.46138532E-11 -2.98287293E-16 1.01739293E-14 6.91806561E-01 1.07172873E-10 -1.22488725E-15 -6.02489665E-11 6.02452656E-11 -1.09144737E-14 -4.49064559E-01 -2.26252615E-01 -3.50567818E-11 -8.10469511E-11 -8.11095055E-13 -3.45677378E-01 -7.30807061E-11 -5.49451531E-11 4.53055479E-01 4.54491023E-03 -4.40209395E-01 -5.45743920E-02 3.07214752E-01 -4.53055479E-01 -4.54491022E-03 -4.40209395E-01 5.45743919E-02 -3.07214752E-01 1.35291449E-15 -3.53132160E-15 1.75714605E-01 -1.18076455E-10 1.30932083E-15 -7.30007447E-15 6.15445552E-02 -4.13596248E-11 3.63210717E-15 -2.34255473E-10 2.34269433E-10 2.43337075E-16 4.02541282E-01 5.89640645E-01 -3.96223006E-10 -2.29815534E-10 1.83573713E-10 -3.05715162E-01 -2.60516442E-11 3.95205341E-10 -2.96179143E-01 2.36579723E-01 -4.73558577E-02 1.49163104E-01 5.09337862E-01 2.96179143E-01 -2.36579723E-01 -4.73558575E-02 -1.49163104E-01 -5.09337862E-01 8.72480786E-09 3.95118755E-08 1.18072671E-10 1.75714894E-01 4.17672207E-08 -1.66551390E-07 4.13608962E-11 6.15442122E-02 2.45604010E-07 3.48611438E-01 -3.48610879E-01 -5.04036457E-07 2.70492950E-10 3.96226979E-10 5.89640884E-01 3.41998360E-01 -2.73178697E-01 -2.05433415E-10 3.87638202E-02 -5.88132999E-01 -1.70999104E-01 1.36589376E-01 1.49163831E-01 -2.19594825E-01 2.94066044E-01 -1.70999104E-01 1.36589375E-01 -1.49163831E-01 -2.19594825E-01 2.94066044E-01 2.58517924E-03 -1.55301548E-01 2.51802653E-15 3.14427295E-07 -9.99537469E-02 4.09479261E-01 8.98806012E-15 -3.31987749E-07 -5.08720288E-01 -2.93756211E-01 -2.93754476E-01 7.66750171E-01 4.92358478E-15 -2.07659799E-15 1.28973672E-06 -7.34064831E-02 -1.25239555E-01 -8.84363244E-15 3.07775411E-01 5.62687130E-01 -7.34066786E-02 -1.25239199E-01 -2.66541415E-01 -1.53887003E-01 5.62688561E-01 -7.34066786E-02 -1.25239199E-01 2.66541415E-01 -1.53887003E-01 5.62688561E-01 -2.93706815E-15 2.00016249E-14 3.64240491E-02 -9.28819093E-10 -2.43253422E-14 5.18093431E-14 -3.73081614E-01 9.51339744E-09 -2.74269926E-14 1.67578512E-08 -1.67578599E-08 2.53367141E-14 -7.58848358E-01 5.66457312E-01 -1.44443801E-08 -2.12602208E-10 -3.96245558E-09 7.92833858E-01 2.56975458E-09 9.86621635E-09 -7.22030283E-03 -1.34574462E-01 1.22626571E-01 -3.86944106E-01 3.35079889E-01 7.22030305E-03 1.34574466E-01 1.22626551E-01 3.86944077E-01 -3.35079899E-01 -5.45003459E-08 7.94304145E-07 -9.28808566E-10 -3.64247808E-02 -8.10040044E-07 9.48868027E-07 9.51338466E-09 3.73081216E-01 -7.33013637E-07 6.57182855E-01 -6.57182983E-01 1.00310482E-06 1.93502988E-08 -1.44443757E-08 -5.66456712E-01 -8.33727038E-03 -1.55393120E-01 -2.02168873E-08 1.00776450E-01 3.86917443E-01 4.16837258E-03 7.76957655E-02 3.86943003E-01 -5.69432080E-01 -1.93458173E-01 4.16837221E-03 7.76957586E-02 -3.86943009E-01 -5.69432100E-01 -1.93458156E-01 -2.04007752E-01 7.25613738E-01 -6.69131253E-15 -4.93738406E-07 -4.11900775E-01 2.02297817E+00 -7.66493470E-15 -1.20698480E-06 -4.02341787E-01 -1.12440671E-01 -1.12438091E-01 -6.99441049E-01 1.42648287E-14 3.67215686E-15 1.30262792E-06 -4.16776399E-01 -4.55403927E-01 -3.70318169E-15 6.65752385E-01 -2.87837385E-01 -4.16776857E-01 -4.55404563E-01 -5.76559317E-01 -3.32875934E-01 -2.87836768E-01 -4.16776857E-01 -4.55404563E-01 5.76559317E-01 -3.32875934E-01 -2.87836768E-01 -1.44006006E-07 6.33726834E-07 2.39381186E-08 8.40486929E-01 -2.68604888E-08 5.57463881E-07 2.79268909E-08 9.80536632E-01 1.59332452E-07 -8.22600503E-01 8.22599723E-01 -6.37540739E-07 -2.70531842E-08 -2.53435826E-08 -8.89834672E-01 -1.04141224E+00 -6.47330899E-01 -2.40260855E-09 1.10898998E+00 -4.64239308E-01 5.20706298E-01 3.23665349E-01 5.16734841E-01 2.13979138E-01 2.32119325E-01 5.20706247E-01 3.23665317E-01 -5.16734795E-01 2.13979109E-01 2.32119302E-01 -5.90531053E-15 2.25245857E-14 8.40486489E-01 -2.39381333E-08 5.71685213E-15 1.37305933E-14 9.80535530E-01 -2.79269152E-08 -4.17231667E-15 2.34286821E-08 -2.34287289E-08 -1.37377787E-14 -9.49858794E-01 -8.89833481E-01 2.53436075E-08 2.96607453E-08 1.84367984E-08 -8.43574898E-02 -3.15854416E-08 1.32221294E-08 9.01889480E-01 5.60604645E-01 8.10652506E-01 5.16735441E-01 4.02043437E-01 -9.01889509E-01 -5.60604664E-01 8.10652535E-01 -5.16735453E-01 -4.02043451E-01 -4.30943636E-01 8.96951823E-01 -1.90735616E-14 3.64210872E-08 3.90102060E-01 2.56985166E+00 -1.54920112E-14 -2.05001023E-07 -1.83477946E-01 -1.76462171E+00 -1.76462364E+00 -1.34712320E+00 2.03114946E-14 1.92401089E-14 -9.48916355E-08 4.24355892E-01 -3.81821801E-01 1.42432178E-15 -4.36266859E-01 2.52821178E-01 4.24355246E-01 -3.81821808E-01 3.77817881E-01 2.18133150E-01 2.52820676E-01 4.24355246E-01 -3.81821808E-01 -3.77817881E-01 2.18133150E-01 2.52820676E-01 Total SCF Density R N= 465 2.06299252E+00 -1.22423025E-01 3.99781678E-01 1.68354697E-16 2.25135183E-15 4.58461787E-01 -1.80960907E-08 3.44133062E-08 8.20060375E-17 4.58461658E-01 -4.42903832E-02 8.92826595E-02 6.14138732E-16 1.17378545E-08 6.35250587E-01 -2.11452186E-01 4.56897832E-01 -1.07018595E-14 1.14199987E-07 3.00876430E-01 5.88583780E-01 -3.46354598E-15 6.42355699E-15 2.20652185E-01 -6.08823108E-16 3.37203977E-15 1.62162162E-15 1.06197263E-01 -8.55091756E-09 1.43044037E-08 3.83751249E-16 2.20652049E-01 -2.74315286E-08 4.19016890E-08 -1.27320154E-16 1.06197162E-01 -4.94108174E-02 1.06518834E-01 2.31679263E-15 -2.70598056E-08 5.11128322E-01 2.79330885E-01 4.03301652E-15 -3.94241483E-08 4.14370136E-01 -1.30540302E-02 -6.17903924E-03 1.57543149E-15 -1.12808924E-02 4.76336600E-03 -4.59455343E-03 7.24015726E-16 -5.42935731E-03 3.24385738E-03 5.42245819E-04 -1.30540394E-02 -6.17902343E-03 1.20655064E-15 1.12808722E-02 4.76335933E-03 -4.59453489E-03 5.14574282E-16 5.42934701E-03 3.24385159E-03 -1.29085044E-05 5.42244242E-04 -6.03069419E-03 -2.16268888E-02 1.14461801E-15 -5.97537521E-09 -3.92698344E-02 -3.54022350E-02 1.69046189E-16 -9.20744679E-10 -3.30168655E-02 8.96710385E-05 8.96705916E-05 3.18896604E-03 4.85220690E-16 -3.85688010E-16 -1.30260815E-02 9.80289650E-17 -4.08533608E-17 -6.07771817E-17 -6.26929751E-03 3.73981936E-17 -1.13829690E-16 -4.46417412E-17 -2.92220438E-17 -2.04675951E-17 3.70104561E-04 5.53980490E-16 -6.80874134E-16 -2.85563398E-02 5.61973428E-17 -3.89391389E-16 -3.85538712E-17 -1.37438255E-02 5.60267942E-18 -4.71489472E-16 -9.64465056E-17 -7.04529869E-17 -3.17892191E-17 8.11359243E-04 1.77869687E-03 4.69505598E-09 -6.02813926E-09 5.42817834E-17 -2.85563346E-02 -2.28634061E-08 -1.84830133E-08 6.65053852E-17 -1.37438183E-02 -1.61946560E-08 7.02656058E-04 -7.02655129E-04 1.76051587E-09 -7.79337183E-18 -7.19959088E-18 1.77869671E-03 -4.86031726E-02 1.00828945E-01 7.71876980E-16 2.70431184E-01 -1.04555700E-01 7.48628213E-02 9.66304505E-16 1.30155263E-01 -7.37446758E-02 -9.32645207E-03 3.98198330E-03 1.80057573E-03 -5.79965720E-17 -1.04805399E-16 -1.68444224E-02 2.11414053E-01 1.78596592E-03 -5.88969762E-03 2.64778174E-15 2.00873554E-01 -8.17292193E-02 -3.26440623E-02 6.67474449E-16 9.66780154E-02 -6.52550817E-02 -5.63822315E-03 4.24714517E-03 4.83449995E-03 -3.32829909E-17 -1.00420124E-16 -1.25118666E-02 1.33633569E-01 9.86104969E-02 2.49678136E-16 -2.01816145E-16 1.25494996E-02 -2.84614881E-16 -1.77820092E-16 -6.43146512E-16 6.03992434E-03 -1.27557620E-16 -1.14595626E-16 5.17264682E-17 2.75121605E-17 5.21047098E-17 -3.56563640E-04 -7.81674252E-04 1.93535752E-17 -1.88162511E-16 -3.17577801E-17 3.43518138E-04 7.17461083E-03 -1.38496724E-02 -6.76129815E-17 -6.78007190E-03 8.62669806E-03 -1.21473483E-02 -1.75053065E-16 -3.26316712E-03 5.58671666E-03 4.74140011E-04 1.40479166E-04 7.13782198E-05 1.31366972E-17 1.82772823E-17 4.22312041E-04 -9.94684738E-03 -4.30184916E-03 9.18982719E-18 8.08524029E-04 -4.61569478E-03 9.39197926E-03 -7.33878375E-18 6.58127539E-03 1.61684599E-02 1.53249415E-02 1.56934116E-16 3.16748742E-03 1.36491734E-02 -1.56749678E-04 1.67127417E-04 -1.28656790E-03 -5.06336096E-18 -1.68948860E-17 -4.09930392E-04 3.35907094E-03 9.07782384E-04 -1.37204535E-17 -1.56862889E-04 6.37796695E-04 -4.86031525E-02 1.00828902E-01 -2.34200308E-01 -1.35215667E-01 -1.04555639E-01 7.48627291E-02 -1.12717812E-01 -6.50776587E-02 -7.37445965E-02 6.54881876E-04 -5.99933089E-03 1.80057756E-03 6.65423460E-03 1.45877012E-02 8.42222097E-03 -2.78634634E-02 -4.40993502E-02 -6.41077783E-03 -3.94783824E-03 -2.46403980E-03 2.11414060E-01 1.78598540E-03 -5.88973775E-03 -1.73961742E-01 -1.00436806E-01 -8.17291379E-02 -3.26441274E-02 -8.37257099E-02 -4.83390152E-02 -6.52549949E-02 1.77581075E-03 -3.16687310E-03 4.83449959E-03 4.94270164E-03 1.08356046E-02 6.25593934E-03 -4.40993484E-02 -3.34077145E-02 -4.76186429E-03 1.54154865E-04 -3.41756442E-03 1.33633621E-01 9.86105749E-02 -6.21339542E-03 1.19941669E-02 -1.94766378E-03 -8.36995419E-03 -7.47093457E-03 1.05199103E-02 -9.37387327E-04 -4.02835722E-03 -4.83823340E-03 -6.01872024E-05 -4.72087864E-04 -6.18154589E-05 5.53381498E-05 1.21314688E-04 5.21342001E-04 2.13537739E-04 -2.51443303E-03 -5.33135071E-05 -4.89585851E-04 -6.85935959E-05 8.61421440E-03 3.72550393E-03 6.92272410E-04 -3.58730942E-03 6.92484306E-03 -8.36995092E-03 7.71709894E-03 -4.31334596E-03 6.07368326E-03 -4.02835746E-03 3.71414663E-03 -2.79335565E-03 -3.43541647E-04 3.62317219E-05 -3.56895916E-05 2.37811887E-04 5.21341515E-04 -4.80677051E-04 7.52581465E-03 4.04681352E-03 -2.29111124E-04 -4.68254040E-04 1.40547173E-04 4.97342501E-03 2.15092637E-03 2.01353320E-04 4.59769614E-04 -4.61569404E-03 9.39197730E-03 -5.69954711E-03 -3.29063693E-03 1.61684663E-02 1.53249398E-02 -2.74312399E-03 -1.58374454E-03 1.36491791E-02 8.61583565E-05 -7.57800085E-05 -1.28656809E-03 1.61938829E-04 3.55009313E-04 2.04964280E-04 -2.46404140E-03 -3.41756627E-03 -1.56014015E-04 -1.08695355E-05 4.96084267E-04 3.35906815E-03 9.07782677E-04 1.35847019E-04 7.84315145E-05 6.37796809E-04 -4.86031525E-02 1.00828902E-01 2.34200308E-01 -1.35215667E-01 -1.04555639E-01 7.48627291E-02 1.12717812E-01 -6.50776587E-02 -7.37445965E-02 6.54881876E-04 -5.99933089E-03 1.80057756E-03 -6.65423460E-03 -1.45877012E-02 8.42222097E-03 -2.78634634E-02 -4.40993502E-02 6.41077783E-03 -3.94783824E-03 -2.46403980E-03 -2.78633925E-02 -4.40993756E-02 6.62432792E-03 -3.57797507E-03 -2.46403740E-03 2.11414060E-01 1.78598540E-03 -5.88973775E-03 1.73961742E-01 -1.00436806E-01 -8.17291379E-02 -3.26441274E-02 8.37257099E-02 -4.83390152E-02 -6.52549949E-02 1.77581075E-03 -3.16687310E-03 4.83449959E-03 -4.94270164E-03 -1.08356046E-02 6.25593934E-03 -4.40993484E-02 -3.34077145E-02 4.76186429E-03 1.54154865E-04 -3.41756442E-03 -4.40993756E-02 -3.34077902E-02 2.24743534E-03 -4.20097159E-03 -3.41756427E-03 1.33633621E-01 9.86105749E-02 6.21339542E-03 -1.19941669E-02 -1.94766378E-03 8.36995419E-03 7.47093457E-03 -1.05199103E-02 -9.37387327E-04 4.02835722E-03 4.83823340E-03 6.01872024E-05 4.72087864E-04 6.18154589E-05 5.53381498E-05 1.21314688E-04 -5.21342001E-04 -2.13537739E-04 2.51443303E-03 -5.33135071E-05 4.89585851E-04 6.85935959E-05 -6.62432792E-03 -2.24743534E-03 -6.75724055E-04 -1.30237905E-04 -8.74207296E-05 -8.61421440E-03 -3.72550393E-03 6.92272410E-04 -3.58730942E-03 6.92484306E-03 8.36995092E-03 7.71709894E-03 -4.31334596E-03 6.07368326E-03 4.02835746E-03 3.71414663E-03 -2.79335565E-03 -3.43541647E-04 3.62317219E-05 -3.56895916E-05 -2.37811887E-04 -5.21341515E-04 -4.80677051E-04 7.52581465E-03 4.04681352E-03 2.29111124E-04 -4.68254040E-04 1.40547173E-04 -3.57797507E-03 -4.20097159E-03 1.30237905E-04 1.54156015E-04 -1.29677126E-04 4.97342501E-03 2.15092637E-03 -2.01353320E-04 4.59769614E-04 -4.61569404E-03 9.39197730E-03 5.69954711E-03 -3.29063693E-03 1.61684663E-02 1.53249398E-02 2.74312399E-03 -1.58374454E-03 1.36491791E-02 8.61583565E-05 -7.57800085E-05 -1.28656809E-03 -1.61938829E-04 -3.55009313E-04 2.04964280E-04 -2.46404140E-03 -3.41756627E-03 1.56014015E-04 -1.08695355E-05 4.96084267E-04 -2.46403740E-03 -3.41756427E-03 8.74207296E-05 -1.29677126E-04 4.96084508E-04 3.35906815E-03 9.07782677E-04 -1.35847019E-04 7.84315145E-05 6.37796809E-04 Grdnt Energy R -5.655776872300901E+01 Grdnt NVar I 7 Grdnt IGetFC I 0 Internal Forces R N= 7 -5.51765402E-06 -5.74740500E-06 -5.74740499E-06 -2.30237551E-07 -8.36678212E-07 -6.15417466E-07 8.63135361E-07 Internal Force Constants R N= 28 4.46625309E-01 0.00000000E+00 4.46625303E-01 0.00000000E+00 0.00000000E+00 4.46625303E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.60000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.60000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.60000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.90591968E-03 Mulliken Charges R N= 4 -7.17030427E-01 2.39010174E-01 2.39010127E-01 2.39010127E-01 NPA Charges R N= 4 -1.12514225E+00 3.75047430E-01 3.75047408E-01 3.75047408E-01 Optimization MaxStp I 100 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 12 Opt point 1 Results for each geome R N= 2 -5.65577687E+01 0.00000000E+00 Opt point 1 Geometries R N= 12 0.00000000E+00 0.00000000E+00 2.25319625E-01 0.00000000E+00 1.77101934E+00 -5.25744525E-01 -1.53374720E+00 -8.85510624E-01 -5.25744525E-01 1.53374720E+00 -8.85510624E-01 -5.25744525E-01 Opt point 1 Gradient at each geome R N= 12 -6.43929354E-15 3.59285064E-07 4.83613368E-06 1.06165077E-15 5.34917724E-06 -1.53751466E-06 -4.74855457E-06 -2.85423117E-06 -1.64930950E-06 4.74855458E-06 -2.85423114E-06 -1.64930953E-06 Optimization Number of geometries I N= 1 1 ONIOM Charges I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ONIOM Multiplicities I N= 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 4 1 1 1 1 Atom Modifiers I N= 4 0 0 0 0 Force Field I 0 Atom Modified Types C N= 4 Int Atom Modified Types I N= 4 0 0 0 0 Link Atoms I N= 4 0 0 0 0 Atom Modified MM Charges R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 16 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Cartesian Gradient R N= 12 -6.43929354E-15 3.59285064E-07 4.83613368E-06 1.06165077E-15 5.34917724E-06 -1.53751466E-06 -4.74855457E-06 -2.85423117E-06 -1.64930950E-06 4.74855458E-06 -2.85423114E-06 -1.64930953E-06 Dipole Moment R N= 3 -3.77475828E-15 -3.41123326E-07 -7.26455293E-01 Quadrupole Moment R N= 6 6.35268477E-01 6.35271496E-01 -1.27053997E+00 2.42239903E-15 2.01664315E-15 4.51887222E-07 QEq coupling tensors R N= 24 -4.54532955E-01 -2.77555756E-16 -4.54533893E-01 1.49880108E-15 1.15802957E-08 9.09066848E-01 1.62773007E-01 5.55111512E-17 -2.97280528E-01 2.01444764E-16 2.10875305E-01 1.34507521E-01 -1.82266973E-01 -1.99209112E-01 4.77594029E-02 -1.82623290E-01 -1.05437716E-01 1.34507570E-01 -1.82266973E-01 1.99209112E-01 4.77594029E-02 1.82623290E-01 -1.05437716E-01 1.34507570E-01