BH3 Frequency Freq RB3LYP 3-21G Number of atoms I 4 Charge I 0 Multiplicity I 1 Number of electrons I 8 Number of alpha electrons I 4 Number of beta electrons I 4 Number of basis functions I 15 Number of independant functions I 15 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Info1-9 I N= 9 26 25 0 0 0 100 6 18 -502 Num ILSW I 100 ILSW I N= 100 0 1 0 0 2 0 0 0 0 0 402 200000 0 0 -1 0 0 0 0 800000 1 0 1 0 1 0 0 0 1000000 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 720000 810000 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 0 0 0 0 0 0 0 0 0 0 Number of contracted shells I 9 Highest angular momentum I 1 Largest degree of contraction I 3 Number of primitive shells I 15 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 0 Virial Ratio R 2.012942912379033E+00 SCF Energy R -2.646226437646754E+01 Total Energy R -2.646226437646754E+01 RMS Force R 2.942300480149607E-06 RMS Density R 3.704682514195748E-09 Atomic numbers I N= 4 5 1 1 1 Nuclear charges R N= 4 5.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.25699984E+00 2.63139170E-42 1.95461920E+00 -1.12849992E+00 -6.10380548E-32 -1.95461920E+00 -1.12849992E+00 1.61519313E-31 Atom Types C N= 4 Force Field I 0 MM charges R N= 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 4 11 1 1 1 Real atomic weights R N= 4 1.10093053E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom residue info I N= 4 0 0 0 0 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 3 1 1 1 Nuclear ZEff R N= 4 -2.75000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom R N= 4 4.05900000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 4 2.68863700E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 4 -1 -1 -1 -1 Constraint Structure R N= 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.25699984E+00 2.63139170E-42 1.95461920E+00 -1.12849992E+00 -6.10380548E-32 -1.95461920E+00 -1.12849992E+00 1.61519313E-31 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 Atom Modified Types C N= 4 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 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 Shell types I N= 9 0 -1 -1 0 0 0 0 0 0 Number of primitives per shell I N= 9 3 2 1 2 1 2 1 2 1 Shell to atom map I N= 9 1 1 1 2 2 3 3 4 4 Primitive exponents R N= 15 1.16434000E+02 1.74314000E+01 3.68016000E+00 2.28187000E+00 4.65248000E-01 1.24328000E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 Contraction coefficients R N= 15 6.29604659E-02 3.63303803E-01 6.97254622E-01 -3.68663477E-01 1.19944481E+00 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 P(S=P) Contraction coefficients R N= 15 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.31151902E-01 8.66763634E-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 Coordinates of each shell R N= 27 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 2.25699984E+00 2.63139170E-42 0.00000000E+00 2.25699984E+00 2.63139170E-42 1.95461920E+00 -1.12849992E+00 -6.10380548E-32 1.95461920E+00 -1.12849992E+00 -6.10380548E-32 -1.95461920E+00 -1.12849992E+00 1.61519313E-31 -1.95461920E+00 -1.12849992E+00 1.61519313E-31 Alpha Orbital Energies R N= 15 -6.73048755E+00 -5.17645242E-01 -3.56807898E-01 -3.56807898E-01 -7.45819972E-02 1.88591627E-01 1.88591627E-01 1.91915424E-01 4.02310914E-01 4.02310914E-01 4.63608673E-01 6.07807449E-01 1.09341199E+00 1.14258594E+00 1.14258594E+00 Alpha MO coefficients R N= 225 9.85936722E-01 9.75155611E-02 -2.74986920E-16 1.15141018E-15 0.00000000E+00 -5.56659554E-02 2.85939280E-15 -4.20739615E-16 0.00000000E+00 -5.58870009E-03 1.30083991E-02 -5.58870009E-03 1.30083991E-02 -5.58870009E-03 1.30083991E-02 -2.00283290E-01 2.46270245E-01 7.33730790E-16 -5.76725800E-16 0.00000000E+00 4.32408662E-01 -3.80513809E-15 3.38336339E-15 0.00000000E+00 1.53900526E-01 1.02297771E-01 1.53900526E-01 1.02297771E-01 1.53900526E-01 1.02297771E-01 5.74371891E-16 1.89003100E-15 3.01500833E-01 2.40286355E-01 0.00000000E+00 -1.23568035E-14 1.46944946E-01 1.17109628E-01 0.00000000E+00 1.61302743E-01 1.88411199E-01 9.46284717E-02 1.10530931E-01 -2.55931215E-01 -2.98942129E-01 1.97004688E-16 1.16413805E-15 -2.40286355E-01 3.01500833E-01 0.00000000E+00 -7.79345069E-15 -1.17109628E-01 1.46944946E-01 0.00000000E+00 2.02395729E-01 2.36409381E-01 -2.40890138E-01 -2.81373575E-01 3.84944085E-02 4.49641937E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.51228146E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.77679027E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.86830134E-14 -7.38182055E-14 2.48486492E-01 1.09858996E-03 0.00000000E+00 -1.15911458E-12 1.93050684E+00 8.54436970E-03 0.00000000E+00 -5.23728816E-04 -8.04394721E-03 -1.02142749E-01 -1.57015272E+00 1.02666478E-01 1.57819666E+00 -2.22816065E-13 2.19089597E-13 -1.09858996E-03 2.48486492E-01 0.00000000E+00 3.72889176E-12 -8.54436970E-03 1.93050684E+00 0.00000000E+00 -1.18246662E-01 -1.81770036E+00 5.95768937E-02 9.15816444E-01 5.86697688E-02 9.01883918E-01 -1.60171580E-01 1.66766035E-01 1.07070158E-13 -3.39285270E-13 0.00000000E+00 2.65948453E+00 8.54736901E-13 -2.68626972E-12 0.00000000E+00 -9.41836361E-02 -1.27107255E+00 -9.41836361E-02 -1.27107255E+00 -9.41836361E-02 -1.27107255E+00 -8.15455652E-16 5.01650309E-15 1.02709817E+00 -1.06744365E-01 0.00000000E+00 7.42513320E-15 -1.00182691E+00 1.04115793E-01 0.00000000E+00 -1.42407018E-02 9.41050904E-03 1.25790953E-01 -8.31095626E-02 -1.11550252E-01 7.36990536E-02 9.21759761E-16 -1.76757885E-15 1.06744365E-01 1.02709817E+00 0.00000000E+00 -1.24410073E-14 -1.04115793E-01 -1.00182691E+00 0.00000000E+00 1.37029009E-01 -9.05334968E-02 -5.61816948E-02 3.71170085E-02 -8.08473138E-02 5.34164883E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.11039140E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.88598526E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.24763804E-02 -1.41116505E+00 1.93058292E-15 -1.28285537E-15 0.00000000E+00 1.85921767E+00 -8.58418450E-15 -1.03161193E-14 0.00000000E+00 -2.96442266E-01 -1.26941610E-01 -2.96442266E-01 -1.26941610E-01 -2.96442266E-01 -1.26941610E-01 8.34330626E-02 -9.23806220E-01 7.11927934E-15 -6.76312170E-14 0.00000000E+00 2.50764076E+00 -1.08155717E-14 1.29469708E-13 0.00000000E+00 7.08747614E-01 -1.26483386E+00 7.08747614E-01 -1.26483386E+00 7.08747614E-01 -1.26483386E+00 -7.24685219E-15 7.38165907E-14 -3.87272493E-01 -3.15435342E-01 0.00000000E+00 -1.96824703E-13 8.16299517E-01 6.64879627E-01 0.00000000E+00 7.12172655E-01 -1.06775117E+00 4.01133329E-01 -6.01414476E-01 -1.11330598E+00 1.66916564E+00 -7.82089246E-15 9.82569091E-14 3.15435342E-01 -3.87272493E-01 0.00000000E+00 -2.79906159E-13 -6.64879627E-01 8.16299517E-01 0.00000000E+00 8.74361945E-01 -1.31092004E+00 -1.05394058E+00 1.58015966E+00 1.79578638E-01 -2.69239614E-01 Total SCF Density R N= 120 2.02436923E+00 9.36407155E-02 1.40316636E-01 3.28692044E-31 1.31476818E-31 2.97280569E-01 -1.97215226E-31 -2.13649828E-31 -1.85037171E-17 2.97280569E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.82974678E-01 2.02122180E-01 -7.88860905E-31 1.57772181E-30 -4.50972716E-46 3.80151898E-01 -6.57384088E-31 3.94430453E-31 1.44887738E-01 4.30059589E-07 -1.95591969E-32 1.31476818E-31 7.06149639E-02 -5.25907270E-31 -1.31476818E-31 -4.30059589E-07 1.44887738E-01 -1.10193128E-33 7.88860905E-31 1.15648232E-18 7.06149639E-02 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 -7.26676169E-02 7.47122702E-02 -4.14574110E-08 1.99562658E-01 0.00000000E+00 1.33718042E-01 2.68491024E-07 9.72622672E-02 0.00000000E+00 1.81398423E-01 -1.53261517E-02 5.29228370E-02 3.69461660E-07 2.33100531E-01 0.00000000E+00 8.70206347E-02 5.17280976E-07 1.13607858E-01 0.00000000E+00 1.87820946E-01 2.04044456E-01 -7.26676169E-02 7.47122702E-02 1.72826352E-01 -9.97812931E-02 0.00000000E+00 1.33718042E-01 8.42314600E-02 -4.86313661E-02 0.00000000E+00 -1.95493949E-02 -4.68972878E-02 1.81398423E-01 -1.53261517E-02 5.29228370E-02 2.01870797E-01 -1.16550585E-01 0.00000000E+00 8.70206347E-02 9.83870325E-02 -5.68043770E-02 0.00000000E+00 -4.68977737E-02 -7.01200706E-02 1.87820946E-01 2.04044456E-01 -7.26676169E-02 7.47122702E-02 -1.72826311E-01 -9.97813649E-02 0.00000000E+00 1.33718042E-01 -8.42317285E-02 -4.86309011E-02 0.00000000E+00 -1.95493949E-02 -4.68977737E-02 -1.95493949E-02 -4.68972878E-02 1.81398423E-01 -1.53261517E-02 5.29228370E-02 -2.01871166E-01 -1.16549945E-01 0.00000000E+00 8.70206347E-02 -9.83875498E-02 -5.68034811E-02 0.00000000E+00 -4.68972878E-02 -7.01200706E-02 -4.68977737E-02 -7.01200706E-02 1.87820946E-01 2.04044456E-01 Cartesian Gradient R N= 12 9.66240976E-16 -9.36750677E-17 -2.40519304E-31 1.27022548E-06 5.74587293E-06 -2.19972017E-32 4.34095918E-06 -3.97298400E-06 -2.01292678E-31 -5.61118466E-06 -1.77288893E-06 4.63808343E-31 Cartesian Force Constants R N= 78 4.19485803E-01 3.06344174E-11 4.19486353E-01 -6.23051670E-13 -6.82342154E-13 1.17825317E-01 -3.86005774E-02 -4.12260973E-05 1.71298020E-13 3.30094603E-02 -4.12261484E-05 -2.41058131E-01 1.08817794E-12 3.98872507E-05 2.53441778E-01 -7.18730331E-14 -1.22763094E-14 -3.92783817E-02 -5.43607245E-14 2.15863979E-12 1.31045336E-02 -1.90407475E-01 8.76873008E-02 8.63985283E-13 2.79424519E-03 -1.86836772E-03 -1.74238320E-12 1.98299155E-01 8.76870271E-02 -8.92502414E-02 -6.83201566E-13 1.74357756E-02 -6.19051006E-03 1.08873376E-12 -9.54699371E-02 8.81520831E-02 1.06147764E-13 1.95338073E-13 -3.92759247E-02 -3.33789062E-14 -1.23357707E-12 1.30869240E-02 1.89661726E-12 -1.03224213E-12 1.31045336E-02 -1.90478881E-01 -8.76460747E-02 -1.03972324E-12 2.79656412E-03 1.86970655E-03 1.08499854E-12 -1.06852066E-02 -9.65341051E-03 1.81406269E-12 1.98368242E-01 -8.76458010E-02 -8.91788357E-02 -4.12994097E-13 -1.74344368E-02 -6.19282899E-03 5.87881555E-13 9.65073284E-03 7.28894174E-03 9.64581233E-13 9.54300499E-02 8.80829963E-02 5.93216879E-13 5.07298115E-13 -3.92759248E-02 -7.16794930E-14 -2.05331499E-12 1.30869240E-02 -1.05161963E-12 6.45695517E-13 1.30869240E-02 -1.84225653E-12 -1.12639766E-12 1.31045336E-02 Dipole Moment R N= 3 0.00000000E+00 -2.22044605E-16 -4.88885437E-33 Dipole Derivatives R N= 36 4.86272737E-01 5.32282202E-06 2.72659808E-14 -5.32306350E-06 4.86233498E-01 8.96427457E-12 -6.66910193E-13 -2.73309727E-13 4.74959276E-01 -8.10917532E-02 -7.74835729E-06 4.15875961E-12 -4.19987843E-06 -2.43083427E-01 -6.90592957E-11 -5.33812667E-12 1.04020212E-12 -1.58289092E-01 -2.02582827E-01 7.01412657E-02 -6.19511203E-11 7.01466507E-02 -1.21587528E-01 3.10005125E-11 6.73210339E-13 4.92622549E-12 -1.58312092E-01 -2.02593175E-01 -7.01388401E-02 5.81274665E-11 -7.01371279E-02 -1.21577180E-01 3.84318599E-11 5.46033763E-12 -5.67270725E-12 -1.58312092E-01 Polarizability R N= 6 1.49881325E+01 1.73500991E-09 1.49886438E+01 -2.72472380E-11 6.36577101E-11 8.08148873E+00 QEq coupling tensors R N= 24 2.78302201E-01 5.67601521E-15 2.78302201E-01 7.16219133E-33 1.86376591E-33 -5.56604402E-01 1.28114042E-01 -1.32450153E-08 -2.20404691E-01 6.30007687E-35 2.16144645E-34 9.22906483E-02 -1.33274996E-01 1.50913045E-01 4.09843476E-02 7.98629040E-33 -4.55852809E-33 9.22906483E-02 -1.33275019E-01 -1.50913032E-01 4.09843705E-02 2.04014955E-32 1.17584179E-32 9.22906483E-02 Mulliken Charges R N= 4 -5.26334285E-02 1.75444762E-02 1.75444762E-02 1.75444762E-02 NPA Charges R N= 4 3.31274135E-01 -1.10424712E-01 -1.10424712E-01 -1.10424712E-01