GAJXOH FOpt RwB97XD Gen Number of atoms I 14 Info1-9 I N= 9 172 172 0 0 0 110 2 18 -5802 Full Title C N= 1 GAJXOH Route C N= 4 # wb97xd/gen opt pop=savenbos pseudo=read Charge I 0 Multiplicity I 1 Number of electrons I 84 Number of alpha electrons I 42 Number of beta electrons I 42 Number of basis functions I 231 Number of independent functions I 231 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 14 76 15 6 15 6 7 7 6 1 1 1 1 1 1 Nuclear charges R N= 14 1.60000000E+01 1.50000000E+01 6.00000000E+00 1.50000000E+01 6.00000000E+00 7.00000000E+00 7.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 42 0.00000000E+00 0.00000000E+00 2.50852331E-01 -4.50454930E+00 2.66344450E-14 -3.00971586E-01 2.23221530E-14 3.81473824E+00 -6.71613321E-01 4.50454930E+00 -2.71860931E-14 -3.00971586E-01 -2.27893237E-14 -3.81473824E+00 -6.71613321E-01 -3.44666471E-14 -5.89016823E+00 -1.39244832E+00 3.51879847E-14 5.89016823E+00 -1.39244832E+00 0.00000000E+00 0.00000000E+00 3.42355617E+00 -5.87021075E+00 -2.07291164E+00 6.64872810E-01 5.87021075E+00 2.07291164E+00 6.64872810E-01 -5.87021075E+00 2.07291164E+00 6.64872810E-01 5.87021075E+00 -2.07291164E+00 6.64872810E-01 5.31866294E+00 -3.14481263E-14 -2.84141073E+00 -5.31866294E+00 3.20994746E-14 -2.84141073E+00 Number of symbols in /Mol/ I 0 Int Atom Types I N= 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 Atom Types C N= 14 MM charges R N= 14 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 Integer atomic weights I N= 14 190 31 12 31 12 14 14 12 1 1 1 1 1 1 Real atomic weights R N= 14 1.89958600E+02 3.09737634E+01 1.20000000E+01 3.09737634E+01 1.20000000E+01 1.40030740E+01 1.40030740E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom fragment info I N= 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 14 0 1 0 1 0 2 2 0 1 1 1 1 1 1 Nuclear ZEff R N= 14 -1.12480000E+03 -1.29400000E+01 -3.60000000E+00 -1.29400000E+01 -3.60000000E+00 -4.55000000E+00 -4.55000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear ZNuc R N= 14 7.60000000E+01 1.50000000E+01 6.00000000E+00 1.50000000E+01 6.00000000E+00 7.00000000E+00 7.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Nuclear QMom R N= 14 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.04400000E+00 2.04400000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 14 0.00000000E+00 1.13160000E+00 0.00000000E+00 1.13160000E+00 0.00000000E+00 4.03761000E-01 4.03761000E-01 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 14 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Number of residues I 0 Number of secondary structures I 0 Redundant internal dimensions I N= 4 58 13 27 18 Redundant internal coordinate indices I N= 232 1 2 0 0 1 3 0 0 1 4 0 0 1 5 0 0 1 8 0 0 2 9 0 0 2 11 0 0 2 14 0 0 3 7 0 0 4 10 0 0 4 12 0 0 4 13 0 0 5 6 0 0 2 1 3 0 2 1 5 0 2 1 8 0 3 1 4 0 3 1 5 0 3 1 8 0 4 1 5 0 4 1 8 0 5 1 8 0 1 2 9 0 1 2 11 0 1 2 14 0 9 2 11 0 9 2 14 0 11 2 14 0 1 4 10 0 1 4 12 0 1 4 13 0 10 4 12 0 10 4 13 0 12 4 13 0 2 1 4 -31 1 3 7 -101 1 5 6 -91 2 1 4 -32 1 3 7 -102 1 5 6 -92 3 1 2 9 3 1 2 11 3 1 2 14 5 1 2 9 5 1 2 11 5 1 2 14 8 1 2 9 8 1 2 11 8 1 2 14 3 1 4 10 3 1 4 12 3 1 4 13 5 1 4 10 5 1 4 12 5 1 4 13 8 1 4 10 8 1 4 12 8 1 4 13 Redundant internal coordinates R N= 58 4.53822367E+00 3.92468734E+00 4.53822367E+00 3.92468734E+00 3.17270384E+00 2.66361582E+00 2.66361582E+00 2.66769790E+00 2.19704637E+00 2.66361582E+00 2.66361582E+00 2.66769790E+00 2.19704637E+00 1.54221260E+00 1.54221260E+00 1.69269267E+00 1.54221260E+00 2.66706947E+00 1.80805792E+00 1.54221260E+00 1.69269267E+00 1.80805792E+00 2.05422108E+00 2.05422108E+00 2.00281444E+00 1.78369167E+00 1.76078005E+00 1.76078005E+00 2.05422108E+00 2.05422108E+00 2.00281444E+00 1.78369167E+00 1.76078005E+00 1.76078005E+00 3.08442519E+00 3.15454661E+00 3.15454661E+00 3.37862022E+00 3.03986262E+00 3.03986262E+00 -2.88002434E+00 -7.32699728E-01 1.33523062E+00 7.32699728E-01 2.88002434E+00 -1.33523062E+00 -1.07366231E+00 1.07366231E+00 3.14159265E+00 7.32699728E-01 2.88002434E+00 -1.33523062E+00 -2.88002434E+00 -7.32699728E-01 1.33523062E+00 -1.07366231E+00 1.07366231E+00 3.14159265E+00 ZRed-IntVec I N= 58 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 0 0 0 0 0 0 0 0 0 0 0 ZRed-FPVec R N= 58 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 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 ZRed-Constraint1 R N= 58 4.88339824E+00 4.08079548E+00 4.88339824E+00 4.08079548E+00 3.16173315E+00 2.66407838E+00 2.66407838E+00 2.66777413E+00 2.20143350E+00 2.66407838E+00 2.66407838E+00 2.66777413E+00 2.20143350E+00 1.53977359E+00 1.53977359E+00 1.69919629E+00 1.53977359E+00 2.65225193E+00 1.81546669E+00 1.53977359E+00 1.69919629E+00 1.81546669E+00 2.01658134E+00 2.01658134E+00 2.09208412E+00 1.76879587E+00 1.75999022E+00 1.75999022E+00 2.01658134E+00 2.01658134E+00 2.09208412E+00 1.76879587E+00 1.75999022E+00 1.75999022E+00 3.07954717E+00 3.15538815E+00 3.15538815E+00 3.39082448E+00 3.03246220E+00 3.03246220E+00 -2.84356613E+00 -7.83496000E-01 1.32806159E+00 7.83496000E-01 2.84356613E+00 -1.32806159E+00 -1.03003506E+00 1.03003506E+00 3.14159265E+00 7.83496000E-01 2.84356613E+00 -1.32806159E+00 -2.84356613E+00 -7.83496000E-01 1.32806159E+00 -1.03003506E+00 1.03003506E+00 3.14159265E+00 ZRed-Constraint2 R N= 58 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 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 SymInf integers I N= 26 4 4 1 1 1 -1 -1 1 -1 1 1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 RotTr to input orientation R N= 12 1.00000000E+00 -5.85155563E-15 0.00000000E+00 5.85155563E-15 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 6.16790569E-17 -2.94937595E-16 9.36499091E-02 Number of contracted shells I 97 Number of primitive shells I 166 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Highest angular momentum I 3 Largest degree of contraction I 5 Shell types I N= 97 0 0 0 0 0 0 1 1 1 1 -2 -2 -3 0 0 0 0 0 1 1 1 -2 -2 0 0 0 0 1 1 -2 -2 0 0 0 0 0 1 1 1 -2 -2 0 0 0 0 1 1 -2 -2 0 0 0 0 1 1 -2 -2 0 0 0 0 1 1 -2 -2 0 0 0 0 1 1 -2 -2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 Number of primitives per shell I N= 97 2 1 1 1 1 1 4 1 1 1 4 1 1 5 3 1 1 1 5 1 1 1 1 5 1 1 1 3 1 1 1 5 3 1 1 1 5 1 1 1 1 5 1 1 1 3 1 1 1 5 1 1 1 3 1 1 1 5 1 1 1 3 1 1 1 5 1 1 1 3 1 1 1 3 1 1 1 3 1 1 1 3 1 1 1 3 1 1 1 3 1 1 1 3 1 1 1 Shell to atom map I N= 97 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 Primitive exponents R N= 166 1.52867360E+01 1.27006380E+01 5.70948325E+00 1.06892287E+00 4.67835437E-01 1.32534570E-01 4.71019829E-02 7.93627900E+00 6.30364100E+00 1.43515797E+00 6.84427497E-01 2.83473950E-01 1.28300000E-01 4.80000000E-02 3.58081500E+00 3.19616500E+00 1.05502264E+00 4.15884066E-01 1.46535079E-01 5.50650000E-01 8.00247951E+03 1.20368136E+03 2.73442270E+02 7.66555415E+01 2.35169274E+01 3.97916834E+01 4.27703433E+00 1.69402569E+00 2.75676746E-01 1.04955901E-01 6.43097348E-02 2.19507558E+02 5.12741550E+01 1.59215959E+01 5.50699135E+00 1.95377194E+00 4.78033979E-01 1.36579526E-01 4.50000000E-01 9.95873111E-02 1.23840169E+03 1.86290050E+02 4.22511763E+01 1.16765579E+01 3.59305065E+00 4.02451474E-01 1.30901827E-01 6.70535403E-02 9.46809706E+00 2.01035451E+00 5.47710047E-01 1.52686138E-01 8.00000000E-01 1.17131851E-01 8.00247951E+03 1.20368136E+03 2.73442270E+02 7.66555415E+01 2.35169274E+01 3.97916834E+01 4.27703433E+00 1.69402569E+00 2.75676746E-01 1.04955901E-01 6.43097348E-02 2.19507558E+02 5.12741550E+01 1.59215959E+01 5.50699135E+00 1.95377194E+00 4.78033979E-01 1.36579526E-01 4.50000000E-01 9.95873111E-02 1.23840169E+03 1.86290050E+02 4.22511763E+01 1.16765579E+01 3.59305065E+00 4.02451474E-01 1.30901827E-01 6.70535403E-02 9.46809706E+00 2.01035451E+00 5.47710047E-01 1.52686138E-01 8.00000000E-01 1.17131851E-01 1.71284159E+03 2.57648127E+02 5.84582459E+01 1.61983679E+01 5.00526008E+00 5.87318566E-01 1.87645923E-01 9.61712415E-02 1.35714702E+01 2.92573729E+00 7.99277508E-01 2.19543480E-01 1.00000000E+00 1.66977081E-01 1.71284159E+03 2.57648127E+02 5.84582459E+01 1.61983679E+01 5.00526008E+00 5.87318566E-01 1.87645923E-01 9.61712415E-02 1.35714702E+01 2.92573729E+00 7.99277508E-01 2.19543480E-01 1.00000000E+00 1.66977081E-01 1.23840169E+03 1.86290050E+02 4.22511763E+01 1.16765579E+01 3.59305065E+00 4.02451474E-01 1.30901827E-01 6.70535403E-02 9.46809706E+00 2.01035451E+00 5.47710047E-01 1.52686138E-01 8.00000000E-01 1.17131851E-01 1.30107010E+01 1.96225720E+00 4.44537960E-01 1.21949620E-01 8.00000000E-01 1.17040991E-01 1.30107010E+01 1.96225720E+00 4.44537960E-01 1.21949620E-01 8.00000000E-01 1.17040991E-01 1.30107010E+01 1.96225720E+00 4.44537960E-01 1.21949620E-01 8.00000000E-01 1.17040991E-01 1.30107010E+01 1.96225720E+00 4.44537960E-01 1.21949620E-01 8.00000000E-01 1.17040991E-01 1.30107010E+01 1.96225720E+00 4.44537960E-01 1.21949620E-01 8.00000000E-01 1.17040991E-01 1.30107010E+01 1.96225720E+00 4.44537960E-01 1.21949620E-01 8.00000000E-01 1.17040991E-01 Contraction coefficients R N= 166 -1.33993004E+00 2.31980125E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.72640760E-01 -6.19754200E-01 5.75570740E-01 5.76508397E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 -4.89038634E-01 5.08788991E-01 4.99505951E-01 5.51310996E-01 1.00000000E+00 1.00000000E+00 5.52555528E-03 4.13263672E-02 1.86070059E-01 4.77107007E-01 4.32247689E-01 9.09541455E-02 -5.50855656E-01 -5.18269979E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 9.57391014E-03 6.79938519E-02 2.49832098E-01 4.81481790E-01 3.88697985E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.51736505E-03 4.10888286E-02 1.82253821E-01 4.68284594E-01 4.45758173E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.68883320E-02 3.12940593E-01 7.60650165E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.52555528E-03 4.13263672E-02 1.86070059E-01 4.77107007E-01 4.32247689E-01 9.09541455E-02 -5.50855656E-01 -5.18269979E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 9.57391014E-03 6.79938519E-02 2.49832098E-01 4.81481790E-01 3.88697985E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.51736505E-03 4.10888286E-02 1.82253821E-01 4.68284594E-01 4.45758173E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.68883320E-02 3.12940593E-01 7.60650165E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 -5.44779958E-03 -4.06271746E-02 -1.81119623E-01 -4.68439756E-01 -4.46168463E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 -5.88481170E-02 -3.20246248E-01 -7.53282265E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 -5.44779958E-03 -4.06271746E-02 -1.81119623E-01 -4.68439756E-01 -4.46168463E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 -5.88481170E-02 -3.20246248E-01 -7.53282265E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.51736505E-03 4.10888286E-02 1.82253821E-01 4.68284594E-01 4.45758173E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.68883320E-02 3.12940593E-01 7.60650165E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.34854848E-02 2.34721871E-01 8.13770285E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.34854848E-02 2.34721871E-01 8.13770285E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.34854848E-02 2.34721871E-01 8.13770285E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.34854848E-02 2.34721871E-01 8.13770285E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.34854848E-02 2.34721871E-01 8.13770285E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.34854848E-02 2.34721871E-01 8.13770285E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 Coordinates of each shell R N= 291 0.00000000E+00 0.00000000E+00 2.50852331E-01 0.00000000E+00 0.00000000E+00 2.50852331E-01 0.00000000E+00 0.00000000E+00 2.50852331E-01 0.00000000E+00 0.00000000E+00 2.50852331E-01 0.00000000E+00 0.00000000E+00 2.50852331E-01 0.00000000E+00 0.00000000E+00 2.50852331E-01 0.00000000E+00 0.00000000E+00 2.50852331E-01 0.00000000E+00 0.00000000E+00 2.50852331E-01 0.00000000E+00 0.00000000E+00 2.50852331E-01 0.00000000E+00 0.00000000E+00 2.50852331E-01 0.00000000E+00 0.00000000E+00 2.50852331E-01 0.00000000E+00 0.00000000E+00 2.50852331E-01 0.00000000E+00 0.00000000E+00 2.50852331E-01 -4.50454930E+00 2.75824094E-16 -3.00971586E-01 -4.50454930E+00 2.75824094E-16 -3.00971586E-01 -4.50454930E+00 2.75824094E-16 -3.00971586E-01 -4.50454930E+00 2.75824094E-16 -3.00971586E-01 -4.50454930E+00 2.75824094E-16 -3.00971586E-01 -4.50454930E+00 2.75824094E-16 -3.00971586E-01 -4.50454930E+00 2.75824094E-16 -3.00971586E-01 -4.50454930E+00 2.75824094E-16 -3.00971586E-01 -4.50454930E+00 2.75824094E-16 -3.00971586E-01 -4.50454930E+00 2.75824094E-16 -3.00971586E-01 0.00000000E+00 3.81473824E+00 -6.71613321E-01 0.00000000E+00 3.81473824E+00 -6.71613321E-01 0.00000000E+00 3.81473824E+00 -6.71613321E-01 0.00000000E+00 3.81473824E+00 -6.71613321E-01 0.00000000E+00 3.81473824E+00 -6.71613321E-01 0.00000000E+00 3.81473824E+00 -6.71613321E-01 0.00000000E+00 3.81473824E+00 -6.71613321E-01 0.00000000E+00 3.81473824E+00 -6.71613321E-01 4.50454930E+00 -8.27472283E-16 -3.00971586E-01 4.50454930E+00 -8.27472283E-16 -3.00971586E-01 4.50454930E+00 -8.27472283E-16 -3.00971586E-01 4.50454930E+00 -8.27472283E-16 -3.00971586E-01 4.50454930E+00 -8.27472283E-16 -3.00971586E-01 4.50454930E+00 -8.27472283E-16 -3.00971586E-01 4.50454930E+00 -8.27472283E-16 -3.00971586E-01 4.50454930E+00 -8.27472283E-16 -3.00971586E-01 4.50454930E+00 -8.27472283E-16 -3.00971586E-01 4.50454930E+00 -8.27472283E-16 -3.00971586E-01 -4.67170697E-16 -3.81473824E+00 -6.71613321E-01 -4.67170697E-16 -3.81473824E+00 -6.71613321E-01 -4.67170697E-16 -3.81473824E+00 -6.71613321E-01 -4.67170697E-16 -3.81473824E+00 -6.71613321E-01 -4.67170697E-16 -3.81473824E+00 -6.71613321E-01 -4.67170697E-16 -3.81473824E+00 -6.71613321E-01 -4.67170697E-16 -3.81473824E+00 -6.71613321E-01 -4.67170697E-16 -3.81473824E+00 -6.71613321E-01 0.00000000E+00 -5.89016823E+00 -1.39244832E+00 0.00000000E+00 -5.89016823E+00 -1.39244832E+00 0.00000000E+00 -5.89016823E+00 -1.39244832E+00 0.00000000E+00 -5.89016823E+00 -1.39244832E+00 0.00000000E+00 -5.89016823E+00 -1.39244832E+00 0.00000000E+00 -5.89016823E+00 -1.39244832E+00 0.00000000E+00 -5.89016823E+00 -1.39244832E+00 0.00000000E+00 -5.89016823E+00 -1.39244832E+00 7.21337567E-16 5.89016823E+00 -1.39244832E+00 7.21337567E-16 5.89016823E+00 -1.39244832E+00 7.21337567E-16 5.89016823E+00 -1.39244832E+00 7.21337567E-16 5.89016823E+00 -1.39244832E+00 7.21337567E-16 5.89016823E+00 -1.39244832E+00 7.21337567E-16 5.89016823E+00 -1.39244832E+00 7.21337567E-16 5.89016823E+00 -1.39244832E+00 7.21337567E-16 5.89016823E+00 -1.39244832E+00 0.00000000E+00 0.00000000E+00 3.42355617E+00 0.00000000E+00 0.00000000E+00 3.42355617E+00 0.00000000E+00 0.00000000E+00 3.42355617E+00 0.00000000E+00 0.00000000E+00 3.42355617E+00 0.00000000E+00 0.00000000E+00 3.42355617E+00 0.00000000E+00 0.00000000E+00 3.42355617E+00 0.00000000E+00 0.00000000E+00 3.42355617E+00 0.00000000E+00 0.00000000E+00 3.42355617E+00 -5.87021075E+00 -2.07291164E+00 6.64872810E-01 -5.87021075E+00 -2.07291164E+00 6.64872810E-01 -5.87021075E+00 -2.07291164E+00 6.64872810E-01 -5.87021075E+00 -2.07291164E+00 6.64872810E-01 5.87021075E+00 2.07291164E+00 6.64872810E-01 5.87021075E+00 2.07291164E+00 6.64872810E-01 5.87021075E+00 2.07291164E+00 6.64872810E-01 5.87021075E+00 2.07291164E+00 6.64872810E-01 -5.87021075E+00 2.07291164E+00 6.64872810E-01 -5.87021075E+00 2.07291164E+00 6.64872810E-01 -5.87021075E+00 2.07291164E+00 6.64872810E-01 -5.87021075E+00 2.07291164E+00 6.64872810E-01 5.87021075E+00 -2.07291164E+00 6.64872810E-01 5.87021075E+00 -2.07291164E+00 6.64872810E-01 5.87021075E+00 -2.07291164E+00 6.64872810E-01 5.87021075E+00 -2.07291164E+00 6.64872810E-01 5.31866294E+00 -3.25674177E-16 -2.84141073E+00 5.31866294E+00 -3.25674177E-16 -2.84141073E+00 5.31866294E+00 -3.25674177E-16 -2.84141073E+00 5.31866294E+00 -3.25674177E-16 -2.84141073E+00 -5.31866294E+00 9.77022532E-16 -2.84141073E+00 -5.31866294E+00 9.77022532E-16 -2.84141073E+00 -5.31866294E+00 9.77022532E-16 -2.84141073E+00 -5.31866294E+00 9.77022532E-16 -2.84141073E+00 Num ILSW I 100 ILSW I N= 100 0 0 0 0 2 0 0 0 0 0 4639 -1 5 0 0 0 2 0 0 0 1 0 1 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 -2000000000 1 0 0 0 0 0 121 52 0 0 0 0 58 0 0 0 0 0 0 0 0 1 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 52 RLSW R N= 52 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 2.00000000E-01 2.22036000E-01 0.00000000E+00 7.77964000E-01 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E+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 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 ECP-MxAtEC I 250000 ECP-MaxLECP I 10 ECP-MaxAtL I 2250000 ECP-MxTECP I 11250000 ECP-LenNCZ I 10 ECP-KFirst I N= 140 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 8 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 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 0 0 0 ECP-KLast I N= 140 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 10 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 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 0 0 0 ECP-LMax I N= 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 ECP-LPSkip I N= 14 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ECP-RNFroz R N= 14 6.00000000E+01 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 ECP-NLP I N= 10 2 2 2 2 2 2 2 2 2 2 ECP-CLP1 R N= 10 1.89094570E+01 8.85405719E+02 2.59670401E+01 -1.89094570E+01 3.20083902E+02 2.61487649E+01 -1.89094570E+01 1.15044843E+02 1.36225746E+01 -1.89094570E+01 ECP-CLP2 R N= 10 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 ECP-ZLP R N= 10 2.76707510E+00 1.38757539E+01 6.93787690E+00 2.76707510E+00 1.01937926E+01 5.09689620E+00 2.76707510E+00 7.09923846E+00 3.54961923E+00 2.76707510E+00 MxBond I 5 NBond I N= 14 5 4 2 4 2 1 1 1 1 1 1 1 1 1 IBond I N= 70 2 3 4 5 8 1 9 11 14 0 1 7 0 0 0 1 10 12 13 0 1 6 0 0 0 5 0 0 0 0 3 0 0 0 0 1 0 0 0 0 2 0 0 0 0 4 0 0 0 0 2 0 0 0 0 4 0 0 0 0 4 0 0 0 0 2 0 0 0 0 RBond R N= 70 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 3.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 3.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.00000000E+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 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Virial Ratio R 2.068748923185769E+00 SCF Energy R -1.000372647538135E+03 Total Energy R -1.000372647538135E+03 RMS Force R 2.088370535160707E-05 RMS Density R 3.694745089107449E-09 Job Status I 1 Nuclear derivative order I 1 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= 231 -7.65882263E+01 -7.65882263E+01 -1.41773378E+01 -1.41773377E+01 -1.01637191E+01 -1.01637191E+01 -1.01276272E+01 -7.29501183E+00 -7.29501183E+00 -4.90728027E+00 -4.90728027E+00 -4.90701217E+00 -4.90701217E+00 -4.90287820E+00 -4.90287820E+00 -3.44304932E+00 -2.00670334E+00 -1.99048883E+00 -1.98847880E+00 -1.12824217E+00 -1.12824217E+00 -8.87566095E-01 -6.48819987E-01 -6.48819987E-01 -6.48819987E-01 -6.48819987E-01 -6.44737129E-01 -6.44737129E-01 -5.85441317E-01 -5.85441317E-01 -5.79742133E-01 -5.79742133E-01 -5.26941217E-01 -5.26941217E-01 -4.10558455E-01 -4.08032822E-01 -4.08032822E-01 -4.07809138E-01 -4.07809138E-01 -3.79818881E-01 -3.72489317E-01 -3.57288346E-01 1.06010006E-01 1.22368229E-01 1.93684207E-01 1.93684207E-01 2.01591528E-01 2.01591528E-01 2.59836784E-01 2.59836784E-01 2.64608462E-01 2.64608462E-01 2.64608462E-01 2.64608462E-01 3.24601842E-01 5.92856185E-01 5.92856185E-01 7.20724626E-01 7.20724626E-01 9.65648573E-01 9.65648573E-01 2.33733571E+00 4.80356589E-01 4.80356589E-01 4.85422290E-01 5.32333536E-01 5.32333536E-01 5.32333536E-01 5.32333536E-01 5.59788629E-01 5.63783338E-01 5.63783338E-01 5.63783338E-01 5.63783338E-01 6.07146505E-01 6.07146505E-01 6.15493601E-01 6.15493601E-01 6.15493601E-01 6.15493601E-01 6.36503630E-01 6.36503630E-01 6.48930700E-01 6.48930701E-01 7.10243923E-01 7.27970463E-01 7.27970463E-01 7.37240027E-01 7.41655121E-01 7.64813752E-01 7.64813752E-01 7.76444483E-01 7.76444483E-01 7.95056564E-01 7.95056564E-01 8.02760671E-01 8.02760671E-01 8.05043204E-01 8.24476640E-01 8.39295397E-01 8.39295397E-01 8.43123589E-01 8.43320500E-01 8.43320500E-01 8.43320501E-01 8.43320501E-01 8.58328673E-01 8.58328673E-01 8.66620311E-01 8.66620311E-01 8.70112597E-01 8.70112597E-01 8.87809469E-01 8.87809469E-01 8.98925943E-01 8.98925943E-01 9.12189952E-01 9.12189953E-01 9.33714999E-01 9.33714999E-01 9.40555060E-01 9.54273451E-01 9.54273451E-01 9.82653658E-01 9.82653658E-01 1.03448668E+00 1.03448668E+00 1.09635789E+00 1.09635789E+00 1.11009624E+00 1.11009624E+00 1.11760893E+00 1.13389552E+00 1.14435089E+00 1.14435089E+00 1.19257450E+00 1.19287682E+00 1.23268718E+00 1.27123961E+00 1.27123961E+00 1.27778396E+00 1.27808610E+00 1.27808610E+00 1.27938389E+00 1.27938389E+00 1.33129543E+00 1.35809528E+00 1.35809528E+00 1.42904917E+00 1.44032606E+00 1.44032606E+00 1.44951575E+00 1.44951575E+00 1.45359531E+00 1.45359531E+00 1.50936410E+00 1.51940967E+00 1.52715856E+00 1.54407078E+00 1.54407078E+00 1.55876511E+00 1.56753477E+00 1.63681949E+00 1.63681949E+00 1.67562453E+00 1.67562453E+00 1.67794221E+00 1.67794221E+00 1.68680857E+00 1.68680857E+00 1.69388658E+00 1.69388658E+00 1.69388658E+00 1.69388658E+00 1.70255519E+00 1.70255520E+00 1.70255520E+00 1.70255520E+00 1.71813673E+00 1.71813673E+00 1.71813673E+00 1.71813673E+00 1.72063390E+00 1.72063390E+00 1.72308648E+00 1.72308648E+00 1.77149405E+00 1.77149406E+00 1.80020935E+00 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 Alpha MO coefficients R N= 53361 -8.37892208E-05 1.53883669E-04 -2.62151744E-04 3.44862504E-04 -3.86160512E-04 9.46239551E-04 -2.60851716E-04 1.19003230E-17 4.76367662E-06 1.96375316E-03 6.49744018E-17 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1.42762736E-01 1.03493837E-01 -1.02478826E-01 1.09963422E+00 2.27404789E+00 -1.21908168E+00 1.46854948E-01 -9.37040799E+00 1.42762736E-01 1.03493837E-01 1.02478826E-01 1.09963422E+00 2.27404789E+00 1.21908168E+00 1.46854948E-01 -9.37040799E+00 -1.42762736E-01 1.03493837E-01 1.02478826E-01 -1.09963422E+00 2.27404789E+00 1.21908168E+00 -1.46854948E-01 9.37040799E+00 -1.42762736E-01 1.03493837E-01 -1.02478826E-01 -1.09963422E+00 2.27404789E+00 -1.21908168E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.65011229E-01 0.00000000E+00 0.00000000E+00 2.80173837E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.65011229E-01 0.00000000E+00 0.00000000E+00 2.80173837E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.56562261E-01 0.00000000E+00 0.00000000E+00 -4.54026906E+00 0.00000000E+00 0.00000000E+00 2.67964098E+01 0.00000000E+00 0.00000000E+00 -4.72863197E+00 0.00000000E+00 0.00000000E+00 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-1.90824057E-02 0.00000000E+00 1.00449452E+00 -4.85797792E-01 1.93623369E-02 0.00000000E+00 1.15726766E-02 5.65465330E-02 0.00000000E+00 -2.09666992E-01 0.00000000E+00 1.12295822E-01 -6.66464456E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.97926452E-02 0.00000000E+00 0.00000000E+00 -1.69087782E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.44928338E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.33742499E+00 0.00000000E+00 0.00000000E+00 -7.99173863E-02 3.60080082E+00 -2.13796998E-02 8.16989622E-02 -3.13915170E-02 -3.78894126E-01 6.61962945E-01 -1.12991502E+00 7.99173863E-02 -3.60080082E+00 -2.13796998E-02 8.16989622E-02 3.13915170E-02 -3.78894126E-01 6.61962945E-01 1.12991502E+00 7.99173863E-02 -3.60080082E+00 2.13796998E-02 8.16989622E-02 3.13915170E-02 3.78894126E-01 6.61962945E-01 1.12991502E+00 -7.99173863E-02 3.60080082E+00 2.13796998E-02 8.16989622E-02 -3.13915170E-02 3.78894126E-01 6.61962945E-01 -1.12991502E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.90114249E-02 0.00000000E+00 0.00000000E+00 -5.54821942E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.90114249E-02 0.00000000E+00 0.00000000E+00 -5.54821942E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.26622028E-02 0.00000000E+00 0.00000000E+00 6.15850322E-01 0.00000000E+00 0.00000000E+00 -7.18980887E+00 0.00000000E+00 0.00000000E+00 -1.26573114E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.25616749E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.94357553E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.08864165E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.06607561E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.21991266E-02 0.00000000E+00 0.00000000E+00 -1.37998921E-01 0.00000000E+00 0.00000000E+00 3.06876528E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.68869503E-02 0.00000000E+00 8.00069011E-02 0.00000000E+00 0.00000000E+00 1.76416452E+00 0.00000000E+00 -2.44587927E+00 5.70966603E-02 -1.26580275E+00 -1.35311686E+01 2.02535804E+01 0.00000000E+00 -2.00175261E-01 9.58513217E-02 0.00000000E+00 -1.24888042E+01 3.42229992E+00 6.42968748E-02 0.00000000E+00 1.35764499E-01 8.81438289E-02 0.00000000E+00 7.71785909E-02 0.00000000E+00 1.36935458E+00 2.19086542E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.21991266E-02 0.00000000E+00 0.00000000E+00 -1.37998921E-01 0.00000000E+00 0.00000000E+00 3.06876528E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.68869503E-02 0.00000000E+00 -8.00069011E-02 0.00000000E+00 0.00000000E+00 1.76416452E+00 0.00000000E+00 2.44587927E+00 -5.70966603E-02 1.26580275E+00 1.35311686E+01 -2.02535804E+01 0.00000000E+00 -2.00175261E-01 -9.58513217E-02 0.00000000E+00 -1.24888042E+01 -3.42229992E+00 -6.42968748E-02 0.00000000E+00 1.35764499E-01 -8.81438289E-02 0.00000000E+00 -7.71785909E-02 0.00000000E+00 1.36935458E+00 -2.19086542E+00 0.00000000E+00 9.82572107E-02 1.63815385E+00 -1.82935956E+01 5.46225667E+00 0.00000000E+00 -4.95342499E-02 -3.91944311E-02 0.00000000E+00 -4.65190391E+00 -1.75410283E+00 8.43842607E-02 0.00000000E+00 -1.12805671E-01 1.73086157E-01 0.00000000E+00 8.73687504E-03 0.00000000E+00 -4.75555997E-01 6.13123961E-01 0.00000000E+00 -9.82572107E-02 -1.63815385E+00 1.82935956E+01 -5.46225667E+00 0.00000000E+00 -4.95342499E-02 3.91944311E-02 0.00000000E+00 -4.65190391E+00 1.75410283E+00 -8.43842607E-02 0.00000000E+00 -1.12805671E-01 -1.73086157E-01 0.00000000E+00 -8.73687504E-03 0.00000000E+00 -4.75555997E-01 -6.13123961E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.51622340E-02 0.00000000E+00 0.00000000E+00 7.57015703E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.05672345E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.87453125E-01 0.00000000E+00 0.00000000E+00 -4.23245354E-03 4.44225275E+00 4.61801455E-02 4.68832330E-02 3.27021207E-03 5.22731716E-01 6.62366553E-01 -6.12690343E-01 4.23245354E-03 -4.44225275E+00 4.61801455E-02 4.68832330E-02 -3.27021207E-03 5.22731716E-01 6.62366553E-01 6.12690343E-01 4.23245354E-03 -4.44225275E+00 -4.61801455E-02 4.68832330E-02 -3.27021207E-03 -5.22731716E-01 6.62366553E-01 6.12690343E-01 -4.23245354E-03 4.44225275E+00 -4.61801455E-02 4.68832330E-02 3.27021207E-03 -5.22731716E-01 6.62366553E-01 -6.12690343E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.45002974E-02 0.00000000E+00 0.00000000E+00 3.93438441E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.45002974E-02 0.00000000E+00 0.00000000E+00 3.93438441E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.23053862E-02 0.00000000E+00 0.00000000E+00 -3.22121173E-01 0.00000000E+00 0.00000000E+00 -7.11952494E+00 0.00000000E+00 0.00000000E+00 -8.58114084E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.71145102E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.34883619E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.32466220E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.42701890E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.38680814E-02 0.00000000E+00 0.00000000E+00 -1.71868308E-01 0.00000000E+00 0.00000000E+00 -4.45026380E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.59253106E-02 0.00000000E+00 -8.48036886E-02 0.00000000E+00 0.00000000E+00 -2.88213364E-01 0.00000000E+00 1.05231001E+00 4.40680633E-02 -9.10063765E-01 1.24462438E+01 2.85963744E+01 0.00000000E+00 1.43836859E-01 -1.23837615E-01 0.00000000E+00 1.20953550E+01 -3.41141917E+00 -9.88976054E-02 0.00000000E+00 -1.46509178E-01 -1.91307180E-01 0.00000000E+00 -3.35625284E+00 0.00000000E+00 -5.84087740E+00 -8.78507124E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.38680814E-02 0.00000000E+00 0.00000000E+00 -1.71868308E-01 0.00000000E+00 0.00000000E+00 -4.45026380E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.59253106E-02 0.00000000E+00 8.48036886E-02 0.00000000E+00 0.00000000E+00 -2.88213364E-01 0.00000000E+00 -1.05231001E+00 -4.40680633E-02 9.10063765E-01 -1.24462438E+01 -2.85963744E+01 0.00000000E+00 1.43836859E-01 1.23837615E-01 0.00000000E+00 1.20953550E+01 3.41141917E+00 9.88976054E-02 0.00000000E+00 -1.46509178E-01 1.91307180E-01 0.00000000E+00 3.35625284E+00 0.00000000E+00 -5.84087740E+00 8.78507124E+00 0.00000000E+00 -3.91129306E-02 -8.85281888E-01 1.92152896E+01 1.69523566E+01 0.00000000E+00 1.07807684E-02 4.17597073E-02 0.00000000E+00 4.15298090E+00 1.72109425E+00 -9.53351979E-02 0.00000000E+00 1.42896513E-01 -1.82575729E-01 0.00000000E+00 6.37798598E-01 0.00000000E+00 -5.89103075E-01 8.66779825E-01 0.00000000E+00 3.91129306E-02 8.85281888E-01 -1.92152896E+01 -1.69523566E+01 0.00000000E+00 1.07807684E-02 -4.17597073E-02 0.00000000E+00 4.15298090E+00 -1.72109425E+00 9.53351979E-02 0.00000000E+00 1.42896513E-01 1.82575729E-01 0.00000000E+00 -6.37798598E-01 0.00000000E+00 -5.89103075E-01 -8.66779825E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.49539136E-02 0.00000000E+00 0.00000000E+00 -3.89062807E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.64222673E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.39333339E-01 0.00000000E+00 0.00000000E+00 1.15289524E-01 -1.52575918E+00 -3.26566614E-03 -1.13300313E-02 1.73470158E-02 -6.45273693E-02 -3.20338253E-01 1.58278080E-01 -1.15289524E-01 1.52575918E+00 -3.26566614E-03 -1.13300313E-02 -1.73470158E-02 -6.45273693E-02 -3.20338253E-01 -1.58278080E-01 -1.15289524E-01 1.52575918E+00 3.26566614E-03 -1.13300313E-02 -1.73470158E-02 6.45273693E-02 -3.20338253E-01 -1.58278080E-01 1.15289524E-01 -1.52575918E+00 3.26566614E-03 -1.13300313E-02 1.73470158E-02 6.45273693E-02 -3.20338253E-01 1.58278080E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00694127E-02 0.00000000E+00 0.00000000E+00 -1.98194507E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00694127E-02 0.00000000E+00 0.00000000E+00 -1.98194507E-01 0.00000000E+00 Total SCF Density R N= 26796 5.03397692E-01 -1.07800011E+00 2.30867514E+00 1.14703187E+00 -2.45904616E+00 2.65239389E+00 2.81880039E-01 -6.04570048E-01 6.54957691E-01 1.65984324E-01 -1.22170870E-01 2.72535074E-01 -4.31950905E-01 -1.24519672E-01 6.72602071E-01 2.51691720E-02 -5.60745233E-02 8.97576088E-02 1.73415910E-02 -1.46215578E-01 3.50041628E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.78837473E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.82496799E+00 1.36467564E-02 -3.02824675E-02 4.83688023E-02 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9.51745653E-05 -4.89999289E-08 -1.34483800E-04 5.59712914E-05 -3.92522738E-05 -5.60376648E-05 1.34417427E-04 2.33919386E-03 -1.31290531E-03 3.15574027E-03 -1.31290531E-03 3.15574027E-03 -1.20751552E-03 -7.73840344E-05 -7.80131727E-05 -2.76541311E-04 1.28799349E-03 -7.73840353E-05 -7.80131730E-05 -2.76541311E-04 1.28799349E-03 -2.09248807E-04 -2.23861468E-04 8.85607157E-04 -2.12932914E-04 -1.84724871E-04 9.19323415E-05 -2.20177361E-04 8.85607157E-04 9.27925290E-05 -1.06518972E-03 -1.06507222E-03 9.32356046E-04 3.96346148E-04 5.13014442E-04 5.13133415E-04 -1.06518972E-03 -1.06507222E-03 9.32356046E-04 3.96346148E-04 5.13014442E-04 5.13133415E-04 9.11547293E-05 2.53226516E-05 2.53226520E-05 -4.29747382E-04 -3.24126072E-04 -3.24126073E-04 3.01170665E-04 -4.92074438E-04 -9.53159647E-05 4.91473849E-04 -3.01771254E-04 9.49872195E-05 3.96731606E-04 -3.96513497E-04 2.44976741E-07 4.91616156E-04 -3.01628948E-04 9.51295258E-05 3.01312971E-04 -4.91932132E-04 -9.51736583E-05 2.69644699E-03 1.31308920E-03 -3.15932867E-03 1.31308920E-03 -3.15932867E-03 1.20671028E-03 7.74447666E-05 7.80743228E-05 2.76763888E-04 -1.28951275E-03 7.74447675E-05 7.80743232E-05 2.76763888E-04 -1.28951275E-03 2.09242883E-04 2.23870294E-04 -8.85529778E-04 2.12929467E-04 1.85065635E-04 -9.21022361E-05 2.20183711E-04 -8.85529778E-04 -9.29633988E-05 1.06620363E-03 1.06608606E-03 -9.33638702E-04 -3.97077042E-04 -5.13089037E-04 -5.13208094E-04 1.06620363E-03 1.06608606E-03 -9.33638702E-04 -3.97077042E-04 -5.13089037E-04 -5.13208094E-04 -9.12785228E-05 -2.53508329E-05 -2.53508332E-05 4.30320525E-04 3.24371032E-04 3.24371032E-04 -3.01413936E-04 4.92533763E-04 9.54239006E-05 -4.91932703E-04 3.02014997E-04 -9.50948657E-05 -3.97083045E-04 3.96864655E-04 -2.45207751E-07 -4.92075170E-04 3.01872529E-04 -9.52373333E-05 -3.01556404E-04 4.92391295E-04 9.52814330E-05 -3.96798109E-04 2.69714959E-03 -1.42254412E-06 1.02297895E-06 -1.42254412E-06 1.02297895E-06 -2.76136356E-07 2.21821365E-08 2.16582757E-08 1.28808370E-07 4.32372054E-07 2.21821371E-08 2.16582758E-08 1.28808370E-07 4.32372054E-07 -1.32188621E-07 -1.29942648E-07 5.90699339E-07 -1.35253754E-07 1.54880829E-07 -7.72378957E-08 -1.26877515E-07 5.90699339E-07 -7.76429333E-08 5.25534730E-07 5.25652619E-07 -1.04936402E-06 -6.95032867E-07 3.39240297E-07 3.39329921E-07 5.25534730E-07 5.25652619E-07 -1.04936402E-06 -6.95032866E-07 3.39240297E-07 3.39329921E-07 -2.23787929E-07 1.14591242E-08 1.14591240E-08 9.50481555E-07 -8.53753916E-08 -8.53753911E-08 1.81402746E-08 9.75039182E-08 5.79347205E-08 -9.78172412E-08 -1.84535977E-08 -5.80227953E-08 -3.97701036E-08 3.95935400E-08 2.43423280E-11 -9.78842855E-08 -1.85206419E-08 -5.80898396E-08 1.80732302E-08 9.74368738E-08 5.78676762E-08 -3.96360148E-08 3.97276288E-08 2.30000016E-03 Mulliken Charges R N= 14 -1.36914753E+00 -3.42802878E-01 6.10478280E-02 -3.42802878E-01 6.10478280E-02 -1.30913913E-01 -1.30913913E-01 3.77618576E-01 3.03783119E-01 3.03783119E-01 3.03783119E-01 3.03783119E-01 3.00867203E-01 3.00867203E-01 NPA Charges R N= 14 -1.07733681E+00 4.10385817E-01 1.29649092E-01 4.10385817E-01 1.29649092E-01 -4.34533783E-01 -4.34533783E-01 3.89935070E-01 8.02591742E-02 8.02591742E-02 8.02591742E-02 8.02591742E-02 7.76813943E-02 7.76813943E-02 Optimization MaxStp I 100 Optimization MaxJob I 1 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 42 Optimization Reference Energy R -1.000000000000000E+03 Opt point 1 Results for each geome R N= 12 -3.55713507E-01 0.00000000E+00 -3.68454873E-01 0.00000000E+00 -3.72123192E-01 0.00000000E+00 -3.72601558E-01 0.00000000E+00 -3.72638219E-01 0.00000000E+00 -3.72647538E-01 0.00000000E+00 Opt point 1 Geometries R N= 252 0.00000000E+00 0.00000000E+00 2.80332907E-01 -4.84319832E+00 2.96560366E-16 -3.44973726E-01 0.00000000E+00 3.95925808E+00 -7.08184775E-01 4.84319832E+00 -8.89681098E-16 -3.44973726E-01 -4.84869274E-16 -3.95925808E+00 -7.08184775E-01 0.00000000E+00 -6.02854425E+00 -1.45942656E+00 7.38283741E-16 6.02854425E+00 -1.45942656E+00 0.00000000E+00 0.00000000E+00 3.44206606E+00 -6.14085067E+00 -2.06075405E+00 7.35167346E-01 6.14085067E+00 2.06075405E+00 7.35167346E-01 -6.14085067E+00 2.06075405E+00 7.35167346E-01 6.14085067E+00 -2.06075405E+00 7.35167346E-01 5.86457647E+00 -3.59101740E-16 -2.80948290E+00 -5.86457647E+00 1.07730522E-15 -2.80948290E+00 0.00000000E+00 0.00000000E+00 2.54957513E-01 -4.67277504E+00 2.86124950E-16 -3.00127809E-01 0.00000000E+00 3.85430816E+00 -6.95625859E-01 4.67277504E+00 -8.58374849E-16 -3.00127809E-01 -4.72016615E-16 -3.85430816E+00 -6.95625859E-01 0.00000000E+00 -5.92525482E+00 -1.43120779E+00 7.25634435E-16 5.92525482E+00 -1.43120779E+00 0.00000000E+00 0.00000000E+00 3.41288440E+00 -5.96583214E+00 -2.06784040E+00 7.71037980E-01 5.96583214E+00 2.06784040E+00 7.71037980E-01 -5.96583214E+00 2.06784040E+00 7.71037980E-01 5.96583214E+00 -2.06784040E+00 7.71037980E-01 5.66173850E+00 -3.46681497E-16 -2.77498782E+00 -5.66173850E+00 1.04004449E-15 -2.77498782E+00 0.00000000E+00 0.00000000E+00 2.31995009E-01 -4.46212036E+00 2.73226071E-16 -2.47001292E-01 0.00000000E+00 3.80891784E+00 -6.95970585E-01 4.46212036E+00 -8.19678213E-16 -2.47001292E-01 -4.66457905E-16 -3.80891784E+00 -6.95970585E-01 0.00000000E+00 -5.88187683E+00 -1.42437246E+00 7.20322163E-16 5.88187683E+00 -1.42437246E+00 0.00000000E+00 0.00000000E+00 3.40493771E+00 -5.77524222E+00 -2.07423810E+00 7.85233390E-01 5.77524222E+00 2.07423810E+00 7.85233390E-01 -5.77524222E+00 2.07423810E+00 7.85233390E-01 5.77524222E+00 -2.07423810E+00 7.85233390E-01 5.37876690E+00 -3.29354483E-16 -2.74964019E+00 -5.37876690E+00 9.88063450E-16 -2.74964019E+00 0.00000000E+00 0.00000000E+00 2.39036622E-01 -4.50979147E+00 2.76145084E-16 -2.68482285E-01 0.00000000E+00 3.80964410E+00 -6.86718480E-01 4.50979147E+00 -8.28435252E-16 -2.68482285E-01 -4.66546845E-16 -3.80964410E+00 -6.86718480E-01 0.00000000E+00 -5.88509500E+00 -1.40707564E+00 7.20716276E-16 5.88509500E+00 -1.40707564E+00 0.00000000E+00 0.00000000E+00 3.41209504E+00 -5.84645731E+00 -2.07539406E+00 7.31497861E-01 5.84645731E+00 2.07539406E+00 7.31497861E-01 -5.84645731E+00 2.07539406E+00 7.31497861E-01 5.84645731E+00 -2.07539406E+00 7.31497861E-01 5.39051913E+00 -3.30074100E-16 -2.78559789E+00 -5.39051913E+00 9.90222300E-16 -2.78559789E+00 0.00000000E+00 0.00000000E+00 2.45717345E-01 -4.50854190E+00 2.76068570E-16 -2.86973377E-01 0.00000000E+00 3.81392524E+00 -6.78506983E-01 4.50854190E+00 -8.28205711E-16 -2.86973377E-01 -4.67071134E-16 -3.81392524E+00 -6.78506983E-01 0.00000000E+00 -5.88961834E+00 -1.39846181E+00 7.21270225E-16 5.88961834E+00 -1.39846181E+00 0.00000000E+00 0.00000000E+00 3.41868227E+00 -5.86160892E+00 -2.07366829E+00 6.94344070E-01 5.86160892E+00 2.07366829E+00 6.94344070E-01 -5.86160892E+00 2.07366829E+00 6.94344070E-01 5.86160892E+00 -2.07366829E+00 6.94344070E-01 5.35361796E+00 -3.27814555E-16 -2.81711886E+00 -5.35361796E+00 9.83443665E-16 -2.81711886E+00 0.00000000E+00 0.00000000E+00 2.50852331E-01 -4.50454930E+00 2.75824094E-16 -3.00971586E-01 0.00000000E+00 3.81473824E+00 -6.71613321E-01 4.50454930E+00 -8.27472283E-16 -3.00971586E-01 -4.67170697E-16 -3.81473824E+00 -6.71613321E-01 0.00000000E+00 -5.89016823E+00 -1.39244832E+00 7.21337567E-16 5.89016823E+00 -1.39244832E+00 0.00000000E+00 0.00000000E+00 3.42355617E+00 -5.87021075E+00 -2.07291164E+00 6.64872810E-01 5.87021075E+00 2.07291164E+00 6.64872810E-01 -5.87021075E+00 2.07291164E+00 6.64872810E-01 5.87021075E+00 -2.07291164E+00 6.64872810E-01 5.31866294E+00 -3.25674177E-16 -2.84141073E+00 -5.31866294E+00 9.77022532E-16 -2.84141073E+00 Opt point 1 Gradient at each geome R N= 252 7.97972799E-15 1.77635684E-14 2.27840539E-02 -2.59725767E-02 5.20172970E-15 -7.72089871E-03 7.21384757E-15 1.63345287E-02 -4.04315262E-03 2.59725767E-02 -1.38543474E-13 -7.72089871E-03 -7.14121281E-15 -1.63345287E-02 -4.04315262E-03 1.38196271E-14 -6.18255976E-03 -2.47223855E-03 1.43807165E-14 6.18255976E-03 -2.47223855E-03 -3.94080385E-15 6.10622664E-16 3.12454817E-03 -5.44257399E-04 3.14354901E-04 5.07183703E-04 5.44257399E-04 -3.14354901E-04 5.07183703E-04 -5.44257399E-04 -3.14354901E-04 5.07183703E-04 5.44257399E-04 3.14354901E-04 5.07183703E-04 2.87427746E-03 7.08752608E-15 2.67621440E-04 -2.87427746E-03 1.01763334E-14 2.67621440E-04 -6.89726054E-15 3.28626015E-14 1.73091525E-02 -1.64673494E-02 -1.22301868E-14 -5.96753999E-03 -3.11434906E-14 6.35436364E-03 -1.89936354E-03 1.64673494E-02 5.90760080E-14 -5.96753999E-03 -3.22323616E-14 -6.35436364E-03 -1.89936354E-03 7.78379233E-15 -9.70129127E-04 -4.17185617E-04 1.16887374E-14 9.70129127E-04 -4.17185617E-04 2.22066289E-15 4.44089210E-16 -4.35191054E-03 1.25166883E-04 6.14293836E-05 6.19494789E-04 -1.25166883E-04 -6.14293836E-05 6.19494789E-04 1.25166883E-04 -6.14293836E-05 6.19494789E-04 -1.25166883E-04 6.14293835E-05 6.19494789E-04 1.71746712E-03 7.07391676E-15 5.66478613E-04 -1.71746712E-03 9.63488797E-15 5.66478613E-04 -1.62231339E-14 -9.76996262E-15 -4.99538148E-04 5.87814366E-03 -1.30094130E-14 -8.58311644E-04 -2.08739276E-14 -1.08129336E-03 3.53430005E-04 -5.87814366E-03 -2.10964059E-14 -8.58311644E-04 -1.67313131E-14 1.08129336E-03 3.53430006E-04 7.97868106E-15 -2.63225973E-04 -1.88435481E-04 1.22995943E-14 2.63225973E-04 -1.88435481E-04 -4.82947016E-15 -8.88178420E-16 -8.51101391E-04 8.33873049E-04 -9.45037753E-05 4.45072639E-04 -8.33873049E-04 9.45037753E-05 4.45072639E-04 8.33873049E-04 9.45037753E-05 4.45072639E-04 -8.33873049E-04 -9.45037753E-05 4.45072639E-04 1.43706898E-05 6.92494542E-15 4.78491612E-04 -1.43706898E-05 9.23915756E-15 4.78491612E-04 -4.01068068E-15 7.10542736E-15 -1.45644267E-04 -6.52685620E-05 -2.99883494E-14 -2.67051160E-04 2.71982957E-14 -5.26505254E-04 1.00680680E-06 6.52685619E-05 3.90919935E-14 -2.67051160E-04 -2.54951903E-14 5.26505254E-04 1.00680679E-06 7.88131970E-15 1.82939316E-04 8.28817417E-05 1.27714922E-14 -1.82939316E-04 8.28817417E-05 4.16333634E-15 -2.22044605E-16 5.77502456E-05 2.71098528E-04 -1.46769316E-04 -1.83186648E-05 -2.71098528E-04 1.46769316E-04 -1.83186648E-05 2.71098528E-04 1.46769316E-04 -1.83186648E-05 -2.71098528E-04 -1.46769316E-04 -1.83186648E-05 3.47111286E-04 7.02585541E-15 2.63746952E-04 -3.47111286E-04 9.30139077E-15 2.63746952E-04 -2.71033196E-14 -2.66453526E-15 6.65078359E-06 -1.71366204E-04 9.19553198E-15 -7.46647657E-05 -2.60924095E-14 -2.45134198E-05 -5.76809399E-05 1.71366203E-04 1.17093835E-17 -7.46647656E-05 -9.18244701E-15 2.45134198E-05 -5.76809399E-05 1.08303530E-14 3.17852766E-05 2.91317457E-05 1.17999430E-14 -3.17852766E-05 2.91317457E-05 3.88578059E-16 -3.33066907E-16 1.79748820E-04 9.77647376E-05 -3.04857134E-05 -2.69977132E-05 -9.77647376E-05 3.04857133E-05 -2.69977132E-05 9.77647376E-05 3.04857134E-05 -2.69977132E-05 -9.77647376E-05 -3.04857133E-05 -2.69977132E-05 2.29613013E-04 7.30341359E-15 6.40095846E-05 -2.29613013E-04 9.43301291E-15 6.40095846E-05 -1.72223347E-14 3.73034936E-14 -8.01703834E-05 2.87476850E-05 -3.67628952E-14 3.29333442E-05 1.55964651E-14 -5.71776081E-06 1.09710504E-05 -2.87476851E-05 -1.31660741E-13 3.29333442E-05 -3.04565265E-14 5.71776089E-06 1.09710503E-05 1.55834987E-14 -8.87204257E-06 3.59545313E-06 1.33403796E-14 8.87204247E-06 3.59545309E-06 6.80011603E-15 -6.66133815E-16 4.70202750E-05 -2.53234661E-05 6.00101965E-06 -1.16583075E-05 2.53234662E-05 -6.00101952E-06 -1.16583075E-05 -2.53234661E-05 -6.00101966E-06 -1.16583075E-05 2.53234661E-05 6.00101967E-06 -1.16583075E-05 3.16162159E-05 6.92889721E-15 -7.60817836E-06 -3.16162159E-05 9.00973361E-15 -7.60817838E-06 Optimization Number of geometries I N= 1 6 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= 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Atom Modifiers I N= 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Int Atom Modified Types I N= 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 Atom Modified Types C N= 14 Link Atoms I N= 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 14 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 Link Distances R N= 56 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 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 Cartesian Gradient R N= 42 -1.72223347E-14 3.73034936E-14 -8.01703834E-05 2.87476850E-05 -3.67628791E-14 3.29333442E-05 1.55964683E-14 -5.71776081E-06 1.09710504E-05 -2.87476851E-05 -1.31660757E-13 3.29333442E-05 -3.04565297E-14 5.71776089E-06 1.09710503E-05 1.55835037E-14 -8.87204257E-06 3.59545313E-06 1.33403746E-14 8.87204247E-06 3.59545309E-06 6.80011603E-15 -6.66133815E-16 4.70202750E-05 -2.53234661E-05 6.00101965E-06 -1.16583075E-05 2.53234662E-05 -6.00101952E-06 -1.16583075E-05 -2.53234661E-05 -6.00101966E-06 -1.16583075E-05 2.53234661E-05 6.00101967E-06 -1.16583075E-05 3.16162159E-05 6.92891487E-15 -7.60817836E-06 -3.16162159E-05 9.00971595E-15 -7.60817838E-06 Nonadiabatic coupling R N= 42 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 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 -3.21779481E-15 4.20406203E-15 -6.28213371E-03 Quadrupole Moment R N= 6 2.45966485E+01 -2.50228378E+01 4.26189299E-01 -2.98761170E-15 1.45133174E-16 -5.40346188E-15 QEq coupling tensors R N= 84 5.99973608E-02 -2.43102508E-15 6.57138860E-02 -2.90566182E-16 -2.70158163E-17 -1.25711247E-01 6.77405234E-01 3.64291380E-13 -3.36220567E-01 1.44810855E-01 -2.34496612E-14 -3.41184667E-01 -2.29115135E-01 8.05735687E-15 3.54629106E-01 -3.61689845E-16 -1.86391720E-01 -1.25513971E-01 6.77405234E-01 2.39085671E-12 -3.36220567E-01 -1.44810855E-01 1.34735346E-12 -3.41184667E-01 -2.29115135E-01 4.92661467E-16 3.54629106E-01 3.63858249E-16 1.86391720E-01 -1.25513971E-01 -3.49316342E-01 2.60035049E-15 7.39765247E-01 -2.59558000E-16 4.34408032E-01 -3.90448905E-01 -3.49316342E-01 4.04667619E-15 7.39765247E-01 -4.37150316E-16 -4.34408032E-01 -3.90448905E-01 -3.98430177E-01 1.29357712E-16 -1.51978149E-01 -1.39211559E-16 -6.86286830E-17 5.50408326E-01 2.23198927E-02 -1.09536696E-01 -7.40661759E-02 5.27302660E-02 7.56473743E-02 5.17462832E-02 2.23198927E-02 -1.09536696E-01 -7.40661759E-02 -5.27302660E-02 -7.56473743E-02 5.17462832E-02 2.23198927E-02 1.09536696E-01 -7.40661759E-02 5.27302660E-02 -7.56473743E-02 5.17462832E-02 2.23198927E-02 1.09536696E-01 -7.40661759E-02 -5.27302660E-02 7.56473743E-02 5.17462832E-02 6.89490701E-02 8.54517178E-18 8.80055527E-02 7.82486742E-02 1.11022302E-16 -1.56954623E-01 6.89490701E-02 5.76285812E-19 8.80055527E-02 -7.82486742E-02 9.65346509E-17 -1.56954623E-01 ClPar MaxAn I 200 ClPar NIntPar I 4 ClPar NRealPar I 16 ClPar NBits I 30 ClPar LenBitVec I 1 ClPar Read BitMap I N= 200 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 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 ClPar Default BitMap I N= 200 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 ClPar Int Params I N= 800 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 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 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 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 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 0 0 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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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ClPar Real Params R N= 3200 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 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 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 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 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