NH3 molecule Population SP RB3LYP 6-31G(d,p) Number of atoms I 4 Info1-9 I N= 9 17 16 0 0 0 110 1 18 -502 Full Title C N= 2 NH3 molecule Population Route C N= 7 # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral =grid=ultrafine 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 -1.88972613E-09 2.25319114E-01 -5.07805508E-09 1.77101972E+00 -5.25744600E-01 -1.53374806E+00 -8.85509866E-01 -5.25744600E-01 1.53374807E+00 -8.85509857E-01 -5.25744600E-01 Number of symbols in /Mol/ I 0 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 2.25319114E-01 0.00000000E+00 0.00000000E+00 2.25319114E-01 0.00000000E+00 0.00000000E+00 2.25319114E-01 0.00000000E+00 0.00000000E+00 2.25319114E-01 0.00000000E+00 1.77101972E+00 -5.25744600E-01 0.00000000E+00 1.77101972E+00 -5.25744600E-01 0.00000000E+00 1.77101972E+00 -5.25744600E-01 -1.53374807E+00 -8.85509859E-01 -5.25744600E-01 -1.53374807E+00 -8.85509859E-01 -5.25744600E-01 -1.53374807E+00 -8.85509859E-01 -5.25744600E-01 1.53374807E+00 -8.85509859E-01 -5.25744600E-01 1.53374807E+00 -8.85509859E-01 -5.25744600E-01 1.53374807E+00 -8.85509859E-01 -5.25744600E-01 Constraint Structure R N= 12 0.00000000E+00 0.00000000E+00 2.25319114E-01 0.00000000E+00 1.77101972E+00 -5.25744600E-01 -1.53374807E+00 -8.85509859E-01 -5.25744600E-01 1.53374807E+00 -8.85509859E-01 -5.25744600E-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 0 0 0 0 1 0 0 0 1 0 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 2.009134286316098E+00 SCF Energy R -5.655776873037691E+01 Total Energy R -5.655776873037691E+01 RMS Density R 9.346407749229129E-09 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 -1.43056817E+01 -8.44658686E-01 -4.50296943E-01 -4.50296943E-01 -2.53176294E-01 7.98515070E-02 1.69226240E-01 1.69226240E-01 6.78512296E-01 6.78512296E-01 7.14368775E-01 8.75552746E-01 8.75552746E-01 8.85530002E-01 1.13372191E+00 1.41878457E+00 1.41878457E+00 1.83050393E+00 2.09377237E+00 2.24221068E+00 2.24221068E+00 2.34639267E+00 2.34639267E+00 2.79256407E+00 2.95068171E+00 2.95068171E+00 3.19851987E+00 3.42895582E+00 3.42895582E+00 3.90460841E+00 Alpha MO coefficients R N= 900 9.92740094E-01 3.46023059E-02 0.00000000E+00 -3.41970269E-16 -1.45824690E-03 3.85452383E-03 0.00000000E+00 1.23744277E-16 2.76016376E-04 -7.94616653E-03 -7.94616653E-03 -8.09539092E-03 0.00000000E+00 0.00000000E+00 -1.27056263E-15 1.09361423E-04 -4.15249380E-04 0.00000000E+00 2.39303938E-04 -6.68752344E-05 1.09361423E-04 -4.15249380E-04 -2.07243290E-04 -1.19651969E-04 -6.68752344E-05 1.09361423E-04 -4.15249380E-04 2.07243290E-04 -1.19651969E-04 -6.68752344E-05 -2.00266188E-01 4.15307349E-01 0.00000000E+00 3.87249576E-15 -1.08023782E-01 4.12326250E-01 0.00000000E+00 3.74554518E-15 -4.82308734E-02 -7.84983040E-03 -7.84983040E-03 -1.07010741E-02 0.00000000E+00 0.00000000E+00 -8.46917392E-16 1.47032408E-01 2.02069796E-02 0.00000000E+00 -1.83380540E-02 5.21789959E-03 1.47032408E-01 2.02069796E-02 1.58812206E-02 9.16902700E-03 5.21789959E-03 1.47032408E-01 2.02069796E-02 -1.58812206E-02 9.16902700E-03 5.21789959E-03 7.38924152E-16 6.33237210E-16 0.00000000E+00 4.78780569E-01 1.07585715E-15 -8.53120530E-15 0.00000000E+00 2.30431353E-01 2.70622194E-15 -1.17808666E-02 1.17808666E-02 1.28863559E-15 0.00000000E+00 0.00000000E+00 -2.98219242E-02 2.82416655E-01 2.09776295E-01 0.00000000E+00 -7.08056611E-03 6.87295018E-03 -1.41208327E-01 -1.04888147E-01 -8.74090318E-03 8.05912229E-03 -3.43647509E-03 -1.41208327E-01 -1.04888147E-01 8.74090318E-03 8.05912229E-03 -3.43647509E-03 0.00000000E+00 0.00000000E+00 4.78780569E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.30431353E-01 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0.00000000E+00 8.05488579E-03 0.00000000E+00 0.00000000E+00 8.93135185E-02 1.41327318E+00 1.91222117E-03 -3.54646907E-03 -4.66421892E-03 -8.93135185E-02 -1.41327318E+00 1.91222117E-03 3.54646907E-03 4.66421892E-03 0.00000000E+00 0.00000000E+00 -3.46360641E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.08771322E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.36260530E-01 8.63061107E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.41178830E-02 0.00000000E+00 0.00000000E+00 6.67987641E-01 -1.30387060E-01 1.97709464E-02 -1.98302131E-02 -1.38256978E-02 -6.67987641E-01 1.30387060E-01 1.97709464E-02 1.98302131E-02 1.38256978E-02 1.34647132E-15 -2.29402644E-14 0.00000000E+00 -3.46360641E-01 1.48192678E-14 4.63519417E-14 0.00000000E+00 1.08771322E+00 -1.31214739E-14 1.18005081E-01 -1.18005081E-01 -7.24781068E-15 0.00000000E+00 0.00000000E+00 8.63061107E-02 -7.71325689E-01 1.50558009E-01 0.00000000E+00 8.32196749E-03 1.59645407E-02 3.85662845E-01 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0.00000000E+00 0.00000000E+00 -7.36586685E-15 -9.18282737E-15 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.87702748E-01 0.00000000E+00 0.00000000E+00 1.03007480E-14 4.14994120E-15 -2.93851374E-01 5.08965510E-01 5.90454496E-15 -1.03007480E-14 -4.14994120E-15 -2.93851374E-01 -5.08965510E-01 -5.90454496E-15 0.00000000E+00 0.00000000E+00 -1.58846312E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.91807443E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.49064664E-01 -2.26252951E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.45679536E-01 0.00000000E+00 0.00000000E+00 4.53055838E-01 4.54535786E-03 -4.40208003E-01 -5.45760358E-02 3.07214617E-01 -4.53055838E-01 -4.54535786E-03 -4.40208003E-01 5.45760358E-02 -3.07214617E-01 -4.31777145E-16 1.15978315E-15 0.00000000E+00 -1.58846312E-01 -1.67382310E-15 6.75328047E-15 0.00000000E+00 6.91807443E-01 -1.35155840E-17 -3.88901407E-01 3.88901407E-01 -9.68893655E-15 0.00000000E+00 0.00000000E+00 -2.26252951E-01 -5.23143820E-01 -5.24852716E-03 0.00000000E+00 -4.71717492E-01 -3.54740884E-01 2.61571910E-01 2.62426358E-03 -5.45760358E-02 -3.77189025E-01 1.77370442E-01 2.61571910E-01 2.62426358E-03 5.45760358E-02 -3.77189025E-01 1.77370442E-01 1.79658007E-15 5.79856647E-15 0.00000000E+00 1.75714650E-01 -4.08628081E-15 -2.70410492E-14 0.00000000E+00 6.15449549E-02 2.47871006E-15 3.48610717E-01 -3.48610717E-01 1.29331389E-14 0.00000000E+00 0.00000000E+00 5.89640650E-01 3.41997764E-01 -2.73178781E-01 0.00000000E+00 3.87636401E-02 -5.88133024E-01 -1.70998882E-01 1.36589391E-01 1.49163581E-01 -2.19595260E-01 2.94066512E-01 -1.70998882E-01 1.36589391E-01 -1.49163581E-01 -2.19595260E-01 2.94066512E-01 0.00000000E+00 0.00000000E+00 1.75714650E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.15449549E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.02540983E-01 5.89640650E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.05714894E-01 0.00000000E+00 0.00000000E+00 -2.96178751E-01 2.36579764E-01 -4.73559934E-02 1.49163581E-01 5.09338139E-01 2.96178751E-01 -2.36579764E-01 -4.73559934E-02 -1.49163581E-01 -5.09338139E-01 2.58517069E-03 -1.55301129E-01 0.00000000E+00 -7.06819145E-15 -9.99537358E-02 4.09478675E-01 0.00000000E+00 -1.46135040E-15 -5.08719981E-01 -2.93755167E-01 -2.93755167E-01 7.66749744E-01 0.00000000E+00 0.00000000E+00 4.00755357E-15 -7.34063790E-02 -1.25239269E-01 0.00000000E+00 3.07775198E-01 5.62688003E-01 -7.34063790E-02 -1.25239269E-01 -2.66541140E-01 -1.53887599E-01 5.62688003E-01 -7.34063790E-02 -1.25239269E-01 2.66541140E-01 -1.53887599E-01 5.62688003E-01 0.00000000E+00 0.00000000E+00 3.64241784E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.73081658E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.58848605E-01 5.66457099E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.92833664E-01 0.00000000E+00 0.00000000E+00 -7.22029637E-03 -1.34574493E-01 1.22626544E-01 -3.86944261E-01 3.35079879E-01 7.22029637E-03 1.34574493E-01 1.22626544E-01 3.86944261E-01 -3.35079879E-01 3.35021230E-15 1.05664249E-15 0.00000000E+00 -3.64241784E-02 1.72714596E-15 -5.25136789E-14 0.00000000E+00 3.73081658E-01 9.90943973E-15 6.57182169E-01 -6.57182169E-01 1.89137947E-14 0.00000000E+00 0.00000000E+00 -5.66457099E-01 -8.33728010E-03 -1.55393240E-01 0.00000000E+00 1.00775830E-01 3.86916917E-01 4.16864005E-03 7.76966200E-02 3.86944261E-01 -5.69431290E-01 -1.93458459E-01 4.16864005E-03 7.76966200E-02 -3.86944261E-01 -5.69431290E-01 -1.93458459E-01 -2.04007779E-01 7.25613390E-01 0.00000000E+00 -1.47473316E-15 -4.11900330E-01 2.02297812E+00 0.00000000E+00 -8.60740122E-15 -4.02341421E-01 -1.12439126E-01 -1.12439126E-01 -6.99441683E-01 0.00000000E+00 0.00000000E+00 -4.27243758E-15 -4.16776553E-01 -4.55404329E-01 0.00000000E+00 6.65752746E-01 -2.87836915E-01 -4.16776553E-01 -4.55404329E-01 -5.76558790E-01 -3.32876373E-01 -2.87836915E-01 -4.16776553E-01 -4.55404329E-01 5.76558790E-01 -3.32876373E-01 -2.87836915E-01 0.00000000E+00 0.00000000E+00 8.40486444E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.80535963E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.49858195E-01 -8.89833389E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.43576390E-02 0.00000000E+00 0.00000000E+00 9.01889196E-01 5.60604718E-01 8.10653073E-01 5.16734675E-01 4.02042820E-01 -9.01889196E-01 -5.60604718E-01 8.10653073E-01 -5.16734675E-01 -4.02042820E-01 -1.64582047E-14 5.38165971E-14 0.00000000E+00 8.40486444E-01 1.22768128E-14 5.78242673E-14 0.00000000E+00 9.80535963E-01 5.24078030E-18 -8.22601327E-01 8.22601327E-01 -4.69905902E-14 0.00000000E+00 0.00000000E+00 -8.89833389E-01 -1.04141194E+00 -6.47330569E-01 0.00000000E+00 1.10898998E+00 -4.64239060E-01 5.20705970E-01 3.23665285E-01 5.16734675E-01 2.13979265E-01 2.32119530E-01 5.20705970E-01 3.23665285E-01 -5.16734675E-01 2.13979265E-01 2.32119530E-01 -4.30943601E-01 8.96952193E-01 0.00000000E+00 -3.19879817E-14 3.90101684E-01 2.56985113E+00 0.00000000E+00 -4.69986724E-14 -1.83477748E-01 -1.76462273E+00 -1.76462273E+00 -1.34712291E+00 0.00000000E+00 0.00000000E+00 3.83117974E-14 4.24355399E-01 -3.81821694E-01 0.00000000E+00 -4.36266631E-01 2.52820712E-01 4.24355399E-01 -3.81821694E-01 3.77817985E-01 2.18133315E-01 2.52820712E-01 4.24355399E-01 -3.81821694E-01 -3.77817985E-01 2.18133315E-01 2.52820712E-01 Total SCF Density R N= 465 2.06299251E+00 -1.22423011E-01 3.99781655E-01 3.28692044E-32 -1.31476818E-31 4.58461666E-01 0.00000000E+00 -3.28692044E-32 0.00000000E+00 4.58461666E-01 -4.42903686E-02 8.92826314E-02 3.28692044E-32 -8.21730110E-33 6.35250680E-01 -2.11452145E-01 4.56897761E-01 2.62953635E-31 1.31476818E-31 3.00876292E-01 5.88583575E-01 1.64346022E-32 -6.57384088E-32 2.20652108E-01 2.31296463E-18 1.31476818E-31 6.57384088E-32 1.06197217E-01 1.64346022E-32 6.57384088E-32 0.00000000E+00 2.20652108E-01 0.00000000E+00 3.28692044E-32 1.15648232E-18 1.06197217E-01 -4.94107975E-02 1.06518797E-01 -6.57384088E-32 -3.28692044E-32 5.11128454E-01 2.79330775E-01 3.28692044E-32 -1.64346022E-32 4.14370284E-01 -1.30540400E-02 -6.17902255E-03 -4.62592927E-18 -1.12809001E-02 4.76336368E-03 -4.59453510E-03 -2.16840434E-18 -5.42936208E-03 3.24385688E-03 5.42245635E-04 -1.30540400E-02 -6.17902255E-03 4.77048956E-18 1.12809001E-02 4.76336368E-03 -4.59453510E-03 2.16840434E-18 5.42936208E-03 3.24385688E-03 -1.29096398E-05 5.42245635E-04 -6.03069893E-03 -2.16268803E-02 -6.57384088E-32 -4.93038066E-32 -3.92698086E-02 -3.54022084E-02 -1.64346022E-32 0.00000000E+00 -3.30168471E-02 8.96706091E-05 8.96706091E-05 3.18896234E-03 1.66923844E-19 0.00000000E+00 -1.30260614E-02 5.67541071E-18 -1.66923844E-19 -8.34619222E-20 -6.26928732E-03 2.67078151E-18 4.17309611E-20 2.60818507E-21 -7.82455520E-21 0.00000000E+00 3.70103517E-04 7.59081760E-32 3.79540880E-32 -2.85563156E-02 0.00000000E+00 -9.48852200E-33 4.74426100E-33 -1.37438127E-02 3.33847689E-19 -1.18606525E-33 3.02549468E-19 -3.02549468E-19 1.18606525E-33 8.11357520E-04 1.77869433E-03 3.79540880E-32 -9.48852200E-33 0.00000000E+00 -2.85563156E-02 4.74426100E-33 -2.37213050E-33 -1.66923844E-19 -1.37438127E-02 -5.93032625E-34 7.02656224E-04 -7.02656224E-04 5.93032625E-34 -3.49354033E-19 0.00000000E+00 1.77869433E-03 -4.86031607E-02 1.00828923E-01 3.70074342E-17 2.70431213E-01 -1.04555612E-01 7.48628000E-02 1.85037171E-17 1.30155304E-01 -7.37446014E-02 -9.32645067E-03 3.98200111E-03 1.80056960E-03 2.33693382E-18 -2.17000998E-18 -1.68444161E-02 2.11414039E-01 1.78596471E-03 -5.88969553E-03 2.77555756E-17 2.00873627E-01 -8.17291482E-02 -3.26440518E-02 1.38777878E-17 9.66780708E-02 -6.52550160E-02 -5.63822701E-03 4.24715919E-03 4.83449378E-03 1.75270037E-18 -1.66923844E-18 -1.25118655E-02 1.33633597E-01 9.86105387E-02 1.01192203E-18 -2.02384406E-18 1.25494947E-02 -2.31296463E-18 1.15648232E-18 -1.73472348E-18 6.03992150E-03 -1.37332275E-18 7.22801448E-19 -2.25875453E-20 1.03902708E-19 9.03501810E-21 -3.56563047E-04 -7.81673495E-04 1.66923844E-19 -1.59016319E-18 -6.14381231E-19 3.43517964E-04 7.17461103E-03 -1.38496732E-02 -2.52980507E-18 -6.78007494E-03 8.62669179E-03 -1.21473513E-02 -1.30104261E-18 -3.26316886E-03 5.58671271E-03 4.74139460E-04 1.40478639E-04 7.13788848E-05 -1.56491104E-20 1.56491104E-19 4.22312212E-04 -9.94684625E-03 -4.30184956E-03 5.42101086E-20 8.08523935E-04 -4.61569114E-03 9.39197257E-03 8.67361738E-19 6.58126999E-03 1.61684685E-02 1.53249322E-02 4.33680869E-19 3.16748642E-03 1.36491813E-02 -1.56749266E-04 1.67127972E-04 -1.28656726E-03 5.21637013E-20 -5.21637013E-20 -4.09929199E-04 3.35906721E-03 9.07782076E-04 -2.25875453E-20 -1.56862685E-04 6.37796692E-04 -4.86031607E-02 1.00828923E-01 -2.34200300E-01 -1.35215606E-01 -1.04555612E-01 7.48628000E-02 -1.12717799E-01 -6.50776519E-02 -7.37446014E-02 6.54888170E-04 -5.99933772E-03 1.80056960E-03 6.65422589E-03 1.45876923E-02 8.42220807E-03 -2.78634614E-02 -4.40993613E-02 -6.41077685E-03 -3.94783686E-03 -2.46403958E-03 2.11414039E-01 1.78596471E-03 -5.88969553E-03 -1.73961664E-01 -1.00436814E-01 -8.17291482E-02 -3.26440518E-02 -8.37256653E-02 -4.83390354E-02 -6.52550160E-02 1.77581264E-03 -3.16688046E-03 4.83449378E-03 4.94269310E-03 1.08355934E-02 6.25593276E-03 -4.40993613E-02 -3.34077425E-02 -4.76186157E-03 1.54155209E-04 -3.41756399E-03 1.33633597E-01 9.86105387E-02 -6.21339542E-03 1.19941688E-02 -1.94768252E-03 -8.36994919E-03 -7.47093424E-03 1.05199148E-02 -9.37396270E-04 -4.02835629E-03 -4.83823513E-03 -6.01866145E-05 -4.72088273E-04 -6.18159276E-05 5.53386117E-05 1.21315785E-04 5.21341104E-04 2.13538584E-04 -2.51443311E-03 -5.33140138E-05 -4.89585825E-04 -6.85936894E-05 8.61422154E-03 3.72551100E-03 6.92272442E-04 -3.58730552E-03 6.92483660E-03 -8.36994919E-03 7.71710231E-03 -4.31334590E-03 6.07367566E-03 -4.02835629E-03 3.71414891E-03 -2.79335636E-03 -3.43541415E-04 3.62323652E-05 -3.56894424E-05 2.37811533E-04 5.21341104E-04 -4.80677068E-04 7.52581404E-03 4.04681548E-03 -2.29111049E-04 -4.68253847E-04 1.40546856E-04 4.97342312E-03 2.15092478E-03 2.01353492E-04 4.59769457E-04 -4.61569114E-03 9.39197257E-03 -5.69954700E-03 -3.29063500E-03 1.61684685E-02 1.53249322E-02 -2.74312371E-03 -1.58374321E-03 1.36491813E-02 8.61586622E-05 -7.57799567E-05 -1.28656726E-03 1.61938619E-04 3.55009100E-04 2.04964599E-04 -2.46403958E-03 -3.41756399E-03 -1.56013993E-04 -1.08695507E-05 4.96084359E-04 3.35906721E-03 9.07782076E-04 1.35847070E-04 7.84313426E-05 6.37796692E-04 -4.86031607E-02 1.00828923E-01 2.34200300E-01 -1.35215606E-01 -1.04555612E-01 7.48628000E-02 1.12717799E-01 -6.50776519E-02 -7.37446014E-02 6.54888170E-04 -5.99933772E-03 1.80056960E-03 -6.65422589E-03 -1.45876923E-02 8.42220807E-03 -2.78634614E-02 -4.40993613E-02 6.41077685E-03 -3.94783686E-03 -2.46403958E-03 -2.78634614E-02 -4.40993613E-02 6.62431544E-03 -3.57797718E-03 -2.46403958E-03 2.11414039E-01 1.78596471E-03 -5.88969553E-03 1.73961664E-01 -1.00436814E-01 -8.17291482E-02 -3.26440518E-02 8.37256653E-02 -4.83390354E-02 -6.52550160E-02 1.77581264E-03 -3.16688046E-03 4.83449378E-03 -4.94269310E-03 -1.08355934E-02 6.25593276E-03 -4.40993613E-02 -3.34077425E-02 4.76186157E-03 1.54155209E-04 -3.41756399E-03 -4.40993613E-02 -3.34077425E-02 2.24742846E-03 -4.20097069E-03 -3.41756399E-03 1.33633597E-01 9.86105387E-02 6.21339542E-03 -1.19941688E-02 -1.94768252E-03 8.36994919E-03 7.47093424E-03 -1.05199148E-02 -9.37396270E-04 4.02835629E-03 4.83823513E-03 6.01866145E-05 4.72088273E-04 6.18159276E-05 5.53386117E-05 1.21315785E-04 -5.21341104E-04 -2.13538584E-04 2.51443311E-03 -5.33140138E-05 4.89585825E-04 6.85936894E-05 -6.62431544E-03 -2.24742846E-03 -6.75723764E-04 -1.30237388E-04 -8.74203035E-05 -8.61422154E-03 -3.72551100E-03 6.92272442E-04 -3.58730552E-03 6.92483660E-03 8.36994919E-03 7.71710231E-03 -4.31334590E-03 6.07367566E-03 4.02835629E-03 3.71414891E-03 -2.79335636E-03 -3.43541415E-04 3.62323652E-05 -3.56894424E-05 -2.37811533E-04 -5.21341104E-04 -4.80677068E-04 7.52581404E-03 4.04681548E-03 2.29111049E-04 -4.68253847E-04 1.40546856E-04 -3.57797718E-03 -4.20097069E-03 1.30237388E-04 1.54155903E-04 -1.29677306E-04 4.97342312E-03 2.15092478E-03 -2.01353492E-04 4.59769457E-04 -4.61569114E-03 9.39197257E-03 5.69954700E-03 -3.29063500E-03 1.61684685E-02 1.53249322E-02 2.74312371E-03 -1.58374321E-03 1.36491813E-02 8.61586622E-05 -7.57799567E-05 -1.28656726E-03 -1.61938619E-04 -3.55009100E-04 2.04964599E-04 -2.46403958E-03 -3.41756399E-03 1.56013993E-04 -1.08695507E-05 4.96084359E-04 -2.46403958E-03 -3.41756399E-03 8.74203035E-05 -1.29677306E-04 4.96084359E-04 3.35906721E-03 9.07782076E-04 -1.35847070E-04 7.84313426E-05 6.37796692E-04 Grdnt Energy R -5.655776873037987E+01 Grdnt NVar I 7 Grdnt IGetFC I 0 Internal Forces R N= 7 -5.77485390E-06 -5.77485390E-06 -5.77485389E-06 -1.87733932E-07 -8.09819323E-07 -8.09819317E-07 8.85403421E-07 Internal Force Constants R N= 28 4.88936419E-01 1.20530032E-02 4.88936419E-01 1.20530032E-02 1.20530032E-02 4.88936419E-01 4.74323970E-02 4.74323970E-02 4.74323970E-02 1.26915467E-01 3.31409473E-02 3.31409473E-02 3.31409473E-02 -3.25466636E-02 1.37318366E-01 3.31409473E-02 3.31409473E-02 3.31409473E-02 -3.25466636E-02 -2.26816342E-02 1.37318366E-01 1.68361683E-02 1.68361683E-02 1.68361683E-02 4.72101293E-03 -8.52636421E-03 -8.52636421E-03 2.83780972E-02 Mulliken Charges R N= 4 -7.17030459E-01 2.39010153E-01 2.39010153E-01 2.39010153E-01 NPA Charges R N= 4 -1.12514234E+00 3.75047445E-01 3.75047445E-01 3.75047445E-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= 8 -5.65566412E+01 0.00000000E+00 -5.65575579E+01 0.00000000E+00 -5.65577654E+01 0.00000000E+00 -5.65577687E+01 0.00000000E+00 Opt point 1 Geometries R N= 48 -1.25368371E-22 9.72520878E-18 1.88972630E-01 -2.96390328E-17 1.78165080E+00 -4.40935929E-01 -1.54295485E+00 -8.90825399E-01 -4.40935929E-01 1.54295485E+00 -8.90825399E-01 -4.40935929E-01 -7.06474240E-22 5.79963459E-18 2.07393881E-01 5.64995275E-16 1.78551981E+00 -4.83919056E-01 -1.54630552E+00 -8.92759906E-01 -4.83919056E-01 1.54630552E+00 -8.92759906E-01 -4.83919056E-01 -3.14690274E-22 -2.47248917E-18 2.27509466E-01 1.66977405E-16 1.76907672E+00 -5.30855421E-01 -1.53206538E+00 -8.84538360E-01 -5.30855421E-01 1.53206538E+00 -8.84538360E-01 -5.30855421E-01 4.54105452E-24 -5.69291414E-18 2.25319097E-01 1.67169284E-16 1.77101959E+00 -5.25744561E-01 -1.53374795E+00 -8.85509793E-01 -5.25744561E-01 1.53374795E+00 -8.85509793E-01 -5.25744561E-01 Opt point 1 Gradient at each geome R N= 48 2.66453527E-15 2.44249059E-15 -1.99380379E-02 -1.60019802E-15 -1.01457287E-02 6.64601264E-03 8.78645875E-03 5.07286433E-03 6.64601264E-03 -8.78645875E-03 5.07286433E-03 6.64601264E-03 -2.22044604E-15 6.66133825E-16 -7.51130375E-03 7.22354436E-16 -9.97928129E-04 2.50376792E-03 8.64231111E-04 4.98964064E-04 2.50376792E-03 -8.64231111E-04 4.98964064E-04 2.50376792E-03 -8.19077569E-25 4.66293670E-15 9.90932553E-04 -5.44699377E-16 8.03952117E-05 -3.30310851E-04 -6.96242957E-05 -4.01976059E-05 -3.30310851E-04 6.96242957E-05 -4.01976059E-05 -3.30310851E-04 6.21724894E-15 -4.21884749E-15 4.86761555E-06 -7.08634276E-16 5.58459927E-06 -1.62253852E-06 -4.83640483E-06 -2.79229963E-06 -1.62253852E-06 4.83640482E-06 -2.79229963E-06 -1.62253851E-06 Optimization Number of geometries I N= 1 4 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 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 Dipole Moment R N= 3 -3.90583833E-16 -2.23941959E-16 -7.26454954E-01 Quadrupole Moment R N= 6 6.35270217E-01 6.35270217E-01 -1.27054043E+00 -1.10453096E-18 1.95522309E-16 1.67495683E-16 QEq coupling tensors R N= 24 -4.54533784E-01 -4.68236561E-14 -4.54533784E-01 2.33146835E-15 1.13659082E-14 9.09067567E-01 1.62772848E-01 -1.38777878E-17 -2.97280456E-01 3.90312782E-18 2.10875058E-01 1.34507608E-01 -1.82267130E-01 -1.99208924E-01 4.77595219E-02 -1.82623157E-01 -1.05437529E-01 1.34507608E-01 -1.82267130E-01 1.99208924E-01 4.77595219E-02 1.82623157E-01 -1.05437529E-01 1.34507608E-01