anti2 FOpt RHF 3-21G Number of atoms I 16 Info1-9 I N= 9 42 41 0 0 0 110 2 1 2 Full Title C N= 1 anti2 Route C N= 3 # opt hf/3-21g geom=connectivity Charge I 0 Multiplicity I 1 Number of electrons I 46 Number of alpha electrons I 23 Number of beta electrons I 23 Number of basis functions I 74 Number of independent functions I 74 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 Nuclear charges R N= 16 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 48 -5.58635516E+00 -4.13871418E-01 -2.76967454E-01 -3.53414042E+00 8.58324741E-01 3.19478049E-01 -1.02781973E+00 -3.20329007E-01 9.97168240E-01 1.02780243E+00 3.20270580E-01 -9.97142383E-01 3.53414326E+00 -8.58320590E-01 -3.19415301E-01 5.58636691E+00 4.13924951E-01 2.76894001E-01 -7.31857247E+00 5.18585278E-01 -7.71270562E-01 -5.62165119E+00 -2.44432899E+00 -2.89864938E-01 -3.57233540E+00 2.89307347E+00 3.12189178E-01 -3.96433561E-01 3.75221654E-01 2.82078866E+00 -1.22680040E+00 -2.35552989E+00 1.14043437E+00 3.96430881E-01 -3.75311275E-01 -2.82076122E+00 1.22676499E+00 2.35546878E+00 -1.14043892E+00 3.57233744E+00 -2.89306681E+00 -3.11967855E-01 7.31862081E+00 -5.18489842E-01 7.71152438E-01 5.62165514E+00 2.44438208E+00 2.89647956E-01 Number of symbols in /Mol/ I 0 Redundant internal dimensions I N= 4 68 15 24 29 Redundant internal coordinate indices I N= 272 1 2 0 0 1 7 0 0 1 8 0 0 2 3 0 0 2 9 0 0 3 4 0 0 3 10 0 0 3 11 0 0 4 5 0 0 4 12 0 0 4 13 0 0 5 6 0 0 5 14 0 0 6 15 0 0 6 16 0 0 2 1 7 0 2 1 8 0 7 1 8 0 1 2 3 0 1 2 9 0 3 2 9 0 2 3 4 0 2 3 10 0 2 3 11 0 4 3 10 0 4 3 11 0 10 3 11 0 3 4 5 0 3 4 12 0 3 4 13 0 5 4 12 0 5 4 13 0 12 4 13 0 4 5 6 0 4 5 14 0 6 5 14 0 5 6 15 0 5 6 16 0 15 6 16 0 7 1 2 3 7 1 2 9 8 1 2 3 8 1 2 9 1 2 3 4 1 2 3 10 1 2 3 11 9 2 3 4 9 2 3 10 9 2 3 11 2 3 4 5 2 3 4 12 2 3 4 13 10 3 4 5 10 3 4 12 10 3 4 13 11 3 4 5 11 3 4 12 11 3 4 13 3 4 5 6 3 4 5 14 12 4 5 6 12 4 5 14 13 4 5 6 13 4 5 14 4 5 6 15 4 5 6 16 14 5 6 15 14 5 6 16 Redundant internal coordinates R N= 68 2.48713000E+00 2.02839540E+00 2.03080528E+00 2.85133864E+00 2.03512024E+00 2.93482967E+00 2.05134849E+00 2.04991735E+00 2.85133924E+00 2.05135317E+00 2.04991505E+00 2.48712996E+00 2.03511828E+00 2.02839649E+00 2.03080380E+00 2.12697961E+00 2.12620226E+00 2.02999815E+00 2.17833130E+00 2.08871564E+00 2.01599955E+00 1.94328548E+00 1.91949581E+00 1.91951030E+00 1.89072655E+00 1.90941860E+00 1.88008609E+00 1.94328641E+00 1.89072701E+00 1.90942282E+00 1.91950382E+00 1.91949912E+00 1.88008373E+00 2.17833370E+00 2.01599537E+00 2.08871734E+00 2.12698017E+00 2.12620194E+00 2.02999777E+00 -3.12587606E+00 -3.02474367E-03 1.93427598E-02 -3.14099123E+00 2.00090927E+00 -2.18634547E+00 -1.18545960E-01 -1.12264134E+00 9.73289231E-01 3.04108874E+00 3.14156429E+00 -1.02876301E+00 1.01625012E+00 1.02871710E+00 3.14157511E+00 -1.09659707E+00 -1.01629625E+00 1.09656176E+00 3.14157489E+00 -2.00097185E+00 1.12257329E+00 2.18627640E+00 -9.73363768E-01 1.18481715E-01 -3.04115845E+00 3.12592354E+00 -1.93381451E-02 3.07796299E-03 3.14100158E+00 ZRed-IntVec I N= 68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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= 68 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 68 2.53276129E+00 2.08081201E+00 2.07901824E+00 2.85124781E+00 2.08521917E+00 2.90260414E+00 2.10843769E+00 2.10704032E+00 2.85119954E+00 2.10836460E+00 2.10722952E+00 2.53335673E+00 2.08523549E+00 2.08103047E+00 2.07903040E+00 2.11157782E+00 2.12038122E+00 2.05122606E+00 2.16467111E+00 2.07679065E+00 2.04172234E+00 1.94104263E+00 1.88987055E+00 1.92562107E+00 1.91888366E+00 1.91408411E+00 1.87297136E+00 1.93977113E+00 1.92018260E+00 1.91426969E+00 1.89119630E+00 1.92457306E+00 1.87253421E+00 2.16445048E+00 2.04200638E+00 2.07672701E+00 2.11175645E+00 2.12027132E+00 2.05115753E+00 3.14006649E+00 1.93097139E-04 -8.16254356E-04 -3.14068965E+00 2.09638033E+00 -2.07666511E+00 -3.16558579E-02 -1.04689984E+00 1.06324003E+00 3.10824928E+00 3.13516146E+00 -1.05332014E+00 1.00248162E+00 1.04215109E+00 3.13685479E+00 -1.09052875E+00 -1.01329881E+00 1.08140490E+00 3.13720666E+00 -2.07520360E+00 1.06454858E+00 2.09615799E+00 -1.04727513E+00 5.14881016E-02 -3.09194502E+00 3.14082141E+00 -7.98705164E-04 1.10351174E-03 -3.14051660E+00 ZRed-Constraint2 R N= 68 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Force Field I 0 Atom Types C N= 16 Int Atom Types I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MM charges 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 Integer atomic weights I N= 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 Real atomic weights R N= 16 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom fragment info I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 16 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 Nuclear ZEff R N= 16 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom 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 Nuclear GFac R N= 16 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 16 -1 -1 -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 Number of contracted shells I 38 Number of primitive shells I 66 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 0 Highest angular momentum I 1 Largest degree of contraction I 3 Shell types I N= 38 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Number of primitives per shell I N= 38 3 2 1 3 2 1 3 2 1 3 2 1 3 2 1 3 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 Shell to atom map I N= 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 Primitive exponents R N= 66 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-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 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 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 5.44717800E+00 8.24547240E-01 1.83191580E-01 Contraction coefficients R N= 66 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+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 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 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 1.56284979E-01 9.04690877E-01 1.00000000E+00 P(S=P) Contraction coefficients R N= 66 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 114 -5.58635516E+00 -4.13871418E-01 -2.76967454E-01 -5.58635516E+00 -4.13871418E-01 -2.76967454E-01 -5.58635516E+00 -4.13871418E-01 -2.76967454E-01 -3.53414042E+00 8.58324741E-01 3.19478049E-01 -3.53414042E+00 8.58324741E-01 3.19478049E-01 -3.53414042E+00 8.58324741E-01 3.19478049E-01 -1.02781973E+00 -3.20329007E-01 9.97168240E-01 -1.02781973E+00 -3.20329007E-01 9.97168240E-01 -1.02781973E+00 -3.20329007E-01 9.97168240E-01 1.02780243E+00 3.20270580E-01 -9.97142383E-01 1.02780243E+00 3.20270580E-01 -9.97142383E-01 1.02780243E+00 3.20270580E-01 -9.97142383E-01 3.53414326E+00 -8.58320590E-01 -3.19415301E-01 3.53414326E+00 -8.58320590E-01 -3.19415301E-01 3.53414326E+00 -8.58320590E-01 -3.19415301E-01 5.58636691E+00 4.13924951E-01 2.76894001E-01 5.58636691E+00 4.13924951E-01 2.76894001E-01 5.58636691E+00 4.13924951E-01 2.76894001E-01 -7.31857247E+00 5.18585278E-01 -7.71270562E-01 -7.31857247E+00 5.18585278E-01 -7.71270562E-01 -5.62165119E+00 -2.44432899E+00 -2.89864938E-01 -5.62165119E+00 -2.44432899E+00 -2.89864938E-01 -3.57233540E+00 2.89307347E+00 3.12189178E-01 -3.57233540E+00 2.89307347E+00 3.12189178E-01 -3.96433561E-01 3.75221654E-01 2.82078866E+00 -3.96433561E-01 3.75221654E-01 2.82078866E+00 -1.22680040E+00 -2.35552989E+00 1.14043437E+00 -1.22680040E+00 -2.35552989E+00 1.14043437E+00 3.96430881E-01 -3.75311275E-01 -2.82076122E+00 3.96430881E-01 -3.75311275E-01 -2.82076122E+00 1.22676499E+00 2.35546878E+00 -1.14043892E+00 1.22676499E+00 2.35546878E+00 -1.14043892E+00 3.57233744E+00 -2.89306681E+00 -3.11967855E-01 3.57233744E+00 -2.89306681E+00 -3.11967855E-01 7.31862081E+00 -5.18489842E-01 7.71152438E-01 7.31862081E+00 -5.18489842E-01 7.71152438E-01 5.62165514E+00 2.44438208E+00 2.89647956E-01 5.62165514E+00 2.44438208E+00 2.89647956E-01 Constraint Structure R N= 48 5.64183999E+00 -3.89102269E-01 2.65989672E-01 3.51624353E+00 8.50448744E-01 -3.34204222E-01 1.03369137E+00 -4.26867541E-01 -9.13006359E-01 -1.03784757E+00 4.16516017E-01 9.37004827E-01 -3.52292547E+00 -8.49666705E-01 3.44967680E-01 -5.63158102E+00 3.98471836E-01 -2.98163944E-01 7.40479969E+00 6.40245200E-01 6.68724675E-01 5.69490561E+00 -2.46462721E+00 3.74142714E-01 3.55148541E+00 2.93352852E+00 -4.21814944E-01 4.80027355E-01 6.71434777E-02 -2.88656122E+00 1.25061151E+00 -2.52099351E+00 -8.28147784E-01 -4.90761860E-01 -8.47311244E-02 2.91049154E+00 -1.24910965E+00 2.51166561E+00 8.58692858E-01 -3.57425058E+00 -2.93142827E+00 4.53786681E-01 -7.39691951E+00 -6.22482571E-01 -7.12796194E-01 -5.66731296E+00 2.47287939E+00 -4.32044244E-01 Num ILSW I 100 ILSW I N= 100 0 1 0 0 2 0 0 0 0 0 0 -1 0 0 0 0 0 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 0 1 0 0 0 0 0 4 40 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 40 RLSW R N= 40 1.00000000E+00 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 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 MxBond I 4 NBond I N= 16 3 3 4 4 3 3 1 1 1 1 1 1 1 1 1 1 IBond I N= 64 2 7 8 0 3 9 1 0 4 10 11 2 5 12 13 3 6 14 4 0 15 16 5 0 1 0 0 0 1 0 0 0 2 0 0 0 3 0 0 0 3 0 0 0 4 0 0 0 4 0 0 0 5 0 0 0 6 0 0 0 6 0 0 0 RBond R N= 64 2.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Virial Ratio R 2.001771474457027E+00 SCF Energy R -2.316925352699271E+02 Total Energy R -2.316925352699271E+02 RMS Force R 1.980244697088944E-05 RMS Density R 5.841268169300462E-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 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4.37771631E-01 5.13214396E-01 5.30209187E-01 6.03819869E-01 6.04321672E-01 8.55339252E-01 9.03606444E-01 9.28717048E-01 9.40620741E-01 9.86936051E-01 9.99945975E-01 1.01557320E+00 1.01847333E+00 1.09459140E+00 1.10504526E+00 1.11893920E+00 1.12370286E+00 1.12455575E+00 1.19319408E+00 1.21511213E+00 1.27300714E+00 1.30308270E+00 1.33136444E+00 1.36148190E+00 1.36849767E+00 1.39495531E+00 1.39596682E+00 1.42239544E+00 1.43028085E+00 1.46179522E+00 1.62117105E+00 1.66279493E+00 1.72141337E+00 1.76263262E+00 1.81104349E+00 1.98568602E+00 2.16370368E+00 2.22785568E+00 2.52942731E+00 Alpha MO coefficients R N= 5476 3.57544404E-03 -2.75314178E-03 -1.41961578E-03 -5.38207757E-04 -3.43937751E-04 2.11053245E-02 1.18227279E-02 9.54757514E-04 2.91191738E-03 6.98224809E-01 7.08981276E-02 4.48381685E-04 -8.01280173E-04 -2.57299084E-04 -6.05613173E-02 -1.98281681E-03 1.10994848E-02 5.15288251E-04 1.51984103E-02 1.59660251E-03 1.10464283E-03 -6.83809162E-05 -2.55498231E-05 9.09960749E-03 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5.20650261E-02 -2.12505052E-01 8.50333607E-02 6.46905682E-03 -5.92033061E-02 -1.20448899E-01 Total SCF Density R N= 2775 2.03588453E+00 9.61650986E-02 1.20297938E-01 -4.73694634E-03 1.57183186E-02 3.09919306E-01 -2.63675951E-03 9.81214893E-03 1.48624840E-02 2.97902910E-01 -1.30806631E-03 4.58248690E-03 2.72283659E-02 4.30951242E-03 2.22629349E-01 -3.68056149E-01 2.24069223E-01 -6.17375281E-02 -3.87796511E-02 -1.86350316E-02 6.27778870E-01 -6.31032480E-03 -5.38975104E-03 1.93920125E-01 -3.75606986E-02 -1.66279033E-02 -4.87154341E-02 1.45629496E-01 -7.05758445E-03 6.77261423E-04 -2.78917551E-02 2.32605660E-01 -9.77309970E-03 -3.04112669E-02 -5.69904157E-02 1.94789396E-01 -1.67456649E-03 -1.70997073E-03 -1.71571465E-02 -1.09335760E-02 2.46927750E-01 -1.58214222E-02 -4.35667813E-02 -1.84560486E-02 2.83000391E-01 2.22790850E-02 -3.75082809E-02 -7.09334941E-02 -4.17133065E-02 -2.04620035E-02 4.60380932E-02 1.59002318E-02 -9.48722883E-03 2.91585215E-03 2.03844167E+00 -3.51724111E-02 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-1.14269709E-03 6.95723834E-04 -1.87570193E-03 1.66855961E-03 -9.02866159E-04 -2.38427673E-03 2.03375122E-03 -2.28354439E-03 3.08802306E-02 QEq coupling tensors R N= 96 1.21553138E-01 4.38076634E-02 8.27474779E-02 1.00953924E-01 1.20655811E-02 -2.04300616E-01 1.35870806E-01 6.73788402E-02 1.16170397E-01 1.17298561E-01 2.17161891E-02 -2.52041203E-01 -3.25973745E-02 2.90184695E-02 2.86443875E-02 3.51332361E-02 2.89948202E-02 3.95298704E-03 -3.25989366E-02 2.90172424E-02 2.86488478E-02 3.51312025E-02 2.89940241E-02 3.95008875E-03 1.35877458E-01 6.73877907E-02 1.16175087E-01 1.17280897E-01 2.16864933E-02 -2.52052545E-01 1.21558985E-01 4.38143544E-02 8.27501236E-02 1.00939121E-01 1.20469332E-02 -2.04309109E-01 -2.14550984E-01 2.05833304E-01 5.68996507E-02 -1.15802882E-01 5.86623169E-02 1.57651333E-01 1.67460425E-01 -9.53963717E-03 -3.55576113E-01 -6.46475018E-03 -3.51539746E-03 1.88115689E-01 1.64466739E-01 7.91391688E-03 -3.50140126E-01 -5.87499122E-03 1.09533852E-03 1.85673386E-01 1.15357073E-01 -5.04859969E-02 1.11578834E-01 -1.37223805E-01 -1.53313721E-01 -2.26935907E-01 1.55321986E-01 -4.71068486E-02 -3.28164315E-01 5.12726122E-03 3.38075417E-02 1.72842330E-01 1.15358310E-01 -5.04868217E-02 1.11572259E-01 -1.37217856E-01 -1.53318049E-01 -2.26930569E-01 1.55323626E-01 -4.71022902E-02 -3.28166227E-01 5.12779564E-03 3.38153554E-02 1.72842601E-01 1.64467235E-01 7.91379633E-03 -3.50141847E-01 -5.87487685E-03 1.13636349E-03 1.85674612E-01 -2.14566034E-01 2.05826943E-01 5.69094708E-02 -1.15794828E-01 5.86561184E-02 1.57656563E-01 1.67460658E-01 -9.53802060E-03 -3.55578086E-01 -6.46330745E-03 -3.47749172E-03 1.88117428E-01 Mulliken Charges R N= 16 -4.19394723E-01 -2.07476484E-01 -4.51912977E-01 -4.51911057E-01 -2.07475069E-01 -4.19396128E-01 2.10217801E-01 2.04338241E-01 2.20292844E-01 2.28720789E-01 2.15213562E-01 2.28720649E-01 2.15214015E-01 2.20292176E-01 2.10217951E-01 2.04338409E-01 Optimization MaxStp I 100 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 48 Opt point 1 Results for each geome R N= 14 -2.31685165E+02 0.00000000E+00 -2.31692294E+02 0.00000000E+00 -2.31692489E+02 0.00000000E+00 -2.31692522E+02 0.00000000E+00 -2.31692532E+02 0.00000000E+00 -2.31692535E+02 0.00000000E+00 -2.31692535E+02 0.00000000E+00 Opt point 1 Geometries R N= 336 5.64183999E+00 -3.89102269E-01 2.65989672E-01 3.51624353E+00 8.50448744E-01 -3.34204222E-01 1.03369137E+00 -4.26867541E-01 -9.13006359E-01 -1.03784757E+00 4.16516017E-01 9.37004827E-01 -3.52292547E+00 -8.49666705E-01 3.44967680E-01 -5.63158102E+00 3.98471836E-01 -2.98163944E-01 7.40479969E+00 6.40245200E-01 6.68724675E-01 5.69490561E+00 -2.46462721E+00 3.74142714E-01 3.55148541E+00 2.93352852E+00 -4.21814944E-01 4.80027355E-01 6.71434777E-02 -2.88656122E+00 1.25061151E+00 -2.52099351E+00 -8.28147784E-01 -4.90761860E-01 -8.47311244E-02 2.91049154E+00 -1.24910965E+00 2.51166561E+00 8.58692858E-01 -3.57425058E+00 -2.93142827E+00 4.53786681E-01 -7.39691951E+00 -6.22482571E-01 -7.12796194E-01 -5.66731296E+00 2.47287939E+00 -4.32044244E-01 5.63418631E+00 -3.74416502E-01 2.74470225E-01 3.54937191E+00 8.21322625E-01 -3.40367166E-01 1.05160040E+00 -4.31724757E-01 -9.06695267E-01 -1.05517585E+00 4.25134283E-01 9.24434671E-01 -3.55472845E+00 -8.20528659E-01 3.49644251E-01 -5.62586089E+00 3.80300132E-01 -2.99965645E-01 7.35365238E+00 6.20525276E-01 6.65620739E-01 5.69770348E+00 -2.39534941E+00 4.07501212E-01 3.56640207E+00 2.85006257E+00 -4.49091750E-01 4.65864315E-01 2.27094682E-02 -2.82005725E+00 1.26905662E+00 -2.46585988E+00 -8.06746765E-01 -4.73754161E-01 -3.59919697E-02 2.83737987E+00 -1.26748924E+00 2.46014270E+00 8.29950518E-01 -3.58460768E+00 -2.84787321E+00 4.79317704E-01 -7.34671663E+00 -6.09014138E-01 -6.99021872E-01 -5.67647180E+00 2.40012587E+00 -4.53978828E-01 5.61596673E+00 -3.88361952E-01 2.78790660E-01 3.53816002E+00 8.34089852E-01 -3.37734840E-01 1.04069226E+00 -3.99881701E-01 -9.42466446E-01 -1.04332019E+00 4.03127383E-01 9.50011169E-01 -3.53939799E+00 -8.34011853E-01 3.46089707E-01 -5.61227143E+00 3.85050008E-01 -2.93560590E-01 7.34267617E+00 5.86026648E-01 7.01131799E-01 5.67666764E+00 -2.41496254E+00 3.80127710E-01 3.55120040E+00 2.86741709E+00 -4.14201212E-01 4.43111183E-01 1.28170862E-01 -2.83296498E+00 1.24658260E+00 -2.43879009E+00 -9.07113580E-01 -4.44903869E-01 -1.22902824E-01 2.84075737E+00 -1.25096576E+00 2.44182518E+00 9.12944011E-01 -3.55555343E+00 -2.86641337E+00 4.42812801E-01 -7.33785365E+00 -5.91149169E-01 -7.16348358E-01 -5.66993777E+00 2.41070779E+00 -4.13923522E-01 -5.60405745E+00 3.97204863E-01 2.79511172E-01 -3.53670671E+00 -8.42285352E-01 -3.34737542E-01 -1.03540809E+00 3.73483045E-01 -9.65728867E-01 1.03702794E+00 -3.76156636E-01 9.70039326E-01 3.53723559E+00 8.42282821E-01 3.39970319E-01 5.60202304E+00 -3.94530346E-01 -2.88180022E-01 -7.33301114E+00 -5.61944446E-01 7.34603518E-01 -5.65628341E+00 2.42642104E+00 3.50756630E-01 -3.55714332E+00 -2.87716031E+00 -3.83197401E-01 -4.22883600E-01 -2.19366955E-01 -2.83209751E+00 -1.23569804E+00 2.41390620E+00 -9.94008434E-01 4.23689981E-01 2.14688125E-01 2.83676293E+00 1.23904483E+00 -2.41641335E+00 9.96407469E-01 3.55865176E+00 2.87678677E+00 4.00376728E-01 7.33000090E+00 5.66410476E-01 -7.43215395E-01 5.65294619E+00 -2.42331792E+00 -3.71634857E-01 -5.59213090E+00 4.07681414E-01 2.78774776E-01 -3.53476880E+00 -8.52550757E-01 -3.25233201E-01 -1.03035113E+00 3.39473007E-01 -9.88061335E-01 1.03081964E+00 -3.40337776E-01 9.89338074E-01 3.53488423E+00 8.52580062E-01 3.26698063E-01 5.59154446E+00 -4.06839695E-01 -2.81360191E-01 -7.32412140E+00 -5.33743378E-01 7.58043037E-01 -5.63429510E+00 2.43804970E+00 3.11997560E-01 -3.56575701E+00 -2.88758043E+00 -3.39535747E-01 -4.04195316E-01 -3.21367213E-01 -2.82653745E+00 -1.22927185E+00 2.37713063E+00 -1.08990737E+00 4.04472362E-01 3.19857433E-01 2.82795558E+00 1.23027931E+00 -2.37797455E+00 1.09049614E+00 3.56613858E+00 2.88756944E+00 3.44825113E-01 7.32330224E+00 5.35181724E-01 -7.60288479E-01 5.63346314E+00 -2.43716089E+00 -3.17985511E-01 -5.58699817E+00 4.12963140E-01 2.77058831E-01 -3.53422309E+00 -8.57540567E-01 -3.20948858E-01 -1.02807384E+00 3.22858159E-01 -9.96769215E-01 1.02811554E+00 -3.22966562E-01 9.96911113E-01 3.53423687E+00 8.57544862E-01 3.21112589E-01 5.58696109E+00 -4.12860343E-01 -2.77272595E-01 -7.31864870E+00 -5.20366825E-01 7.71925897E-01 -5.62340165E+00 2.44346106E+00 2.93326198E-01 -3.57040679E+00 -2.89236138E+00 -3.15102819E-01 -3.96712882E-01 -3.68990972E-01 -2.82171057E+00 -1.22663591E+00 2.35835836E+00 -1.13444522E+00 3.96770206E-01 3.68818801E-01 2.82187204E+00 1.22673488E+00 -2.35846781E+00 1.13449016E+00 3.57034878E+00 2.89236754E+00 3.15428315E-01 7.31849991E+00 5.20546008E-01 -7.72385057E-01 5.62334173E+00 -2.44335691E+00 -2.93950138E-01 -5.58635516E+00 -4.13871418E-01 -2.76967454E-01 -3.53414042E+00 8.58324741E-01 3.19478049E-01 -1.02781973E+00 -3.20329007E-01 9.97168240E-01 1.02780243E+00 3.20270580E-01 -9.97142383E-01 3.53414326E+00 -8.58320590E-01 -3.19415301E-01 5.58636691E+00 4.13924951E-01 2.76894001E-01 -7.31857247E+00 5.18585278E-01 -7.71270562E-01 -5.62165119E+00 -2.44432899E+00 -2.89864938E-01 -3.57233540E+00 2.89307347E+00 3.12189178E-01 -3.96433561E-01 3.75221654E-01 2.82078866E+00 -1.22680040E+00 -2.35552989E+00 1.14043437E+00 3.96430881E-01 -3.75311275E-01 -2.82076122E+00 1.22676499E+00 2.35546878E+00 -1.14043892E+00 3.57233744E+00 -2.89306681E+00 -3.11967855E-01 7.31862081E+00 -5.18489842E-01 7.71152438E-01 5.62165514E+00 2.44438208E+00 2.89647956E-01 Opt point 1 Gradient at each geome R N= 336 9.59646461E-03 -9.88935595E-03 2.29403175E-03 -2.93214087E-02 3.25296861E-03 -6.50615425E-03 -5.46864399E-03 1.04978366E-02 1.73245703E-02 5.60381599E-03 -1.06654048E-02 -1.73822621E-02 2.94945452E-02 -3.36529587E-03 6.98102241E-03 -9.74847122E-03 1.01058426E-02 -2.62816571E-03 1.57284999E-02 1.15103303E-02 3.39114065E-03 -6.92524343E-04 -1.85537228E-02 7.81198894E-04 2.25239597E-03 1.85925844E-02 -3.80722540E-04 -9.07680345E-04 4.94653881E-03 -1.87294188E-02 9.15957538E-04 -1.97662890E-02 9.55888339E-04 8.55852899E-04 -4.96508846E-03 1.87440686E-02 -9.45952358E-04 1.98010249E-02 -8.06957176E-04 -2.36609940E-03 -1.85844014E-02 5.07136180E-04 -1.58569102E-02 -1.14468180E-02 -3.46538032E-03 8.60158464E-04 1.85292500E-02 -1.07999620E-03 -1.20987781E-03 1.75451189E-03 -8.31400028E-04 3.60292462E-03 -2.74115622E-03 1.97837125E-04 -1.00413807E-03 1.48851817E-03 4.14475132E-03 1.01571155E-03 -1.46007537E-03 -4.19862142E-03 -3.67790312E-03 2.78317577E-03 -2.22059752E-04 1.30323166E-03 -1.80577451E-03 7.92777555E-04 -1.54093084E-03 1.52335772E-05 -3.35336323E-04 -1.08759106E-03 1.76330220E-03 -3.52137524E-04 1.06090421E-03 -1.55044866E-03 5.58656886E-04 -1.59917538E-04 -6.15499134E-04 3.52021621E-04 5.04088009E-04 1.01691981E-03 -5.68919647E-04 1.29337277E-04 5.78562004E-04 -3.77440649E-04 -4.80233512E-04 -9.86995214E-04 6.41110022E-04 -1.09007300E-03 1.54422269E-03 -5.56841182E-04 1.55744580E-03 -2.39889285E-05 3.53200384E-04 1.07702183E-03 -1.76050808E-03 4.02401613E-04 1.14684785E-03 -6.25548614E-04 2.08017891E-04 -8.34678452E-04 3.47286350E-04 -2.61516325E-04 -8.81675879E-04 8.53187904E-04 9.28419746E-04 8.49361508E-04 -8.09404002E-04 -9.57143007E-04 8.89060982E-04 -4.12813774E-04 2.66078183E-04 -1.15518610E-03 6.48412475E-04 -2.67819109E-04 -4.27399087E-04 -1.48481741E-04 -2.83061455E-04 -1.69040071E-05 2.50666740E-04 8.29319239E-05 -1.15934059E-04 -1.61390206E-04 2.30899294E-04 2.71509356E-04 -3.41842514E-04 -7.85242183E-05 5.45395411E-05 2.74098681E-04 -3.44120429E-05 -2.55881847E-04 3.31887774E-04 6.29797036E-05 -5.25753402E-05 -2.70860145E-04 6.43274450E-05 9.16283076E-05 1.62784609E-04 -1.72766727E-04 4.28126798E-04 1.50867293E-04 2.66817141E-04 9.16043099E-06 -2.48850829E-04 -5.52284425E-05 7.31493845E-07 1.24455007E-04 -2.18016203E-04 9.36094486E-05 -1.81045333E-04 -6.02548679E-05 2.31092559E-04 -2.48218366E-05 1.16782886E-04 -2.18624590E-04 1.06534233E-05 -1.19617918E-04 -9.93021840E-05 1.91446435E-04 7.94308045E-05 1.09388875E-06 -1.29936542E-04 2.05686626E-04 -1.76509766E-04 -3.08322136E-05 8.77889856E-05 -8.45716187E-05 1.49891719E-04 7.38732521E-05 1.24960613E-04 -1.61978636E-04 1.00222988E-04 -1.28895681E-04 -7.15796840E-06 -9.04909692E-05 5.14629209E-05 1.99276446E-04 5.81912287E-05 1.12450407E-04 1.52698855E-05 8.94384413E-05 -3.82453472E-05 -1.90472011E-04 -6.00685831E-05 -1.28761193E-04 1.52918826E-04 -8.77501431E-05 1.77420887E-04 3.04032518E-05 -9.47614340E-05 8.20881620E-05 -1.48070453E-04 -8.04550935E-05 2.30902392E-04 -8.48249006E-05 -5.53834952E-06 -9.92341051E-05 -1.28250544E-05 2.28067696E-04 -1.10937538E-04 2.08520992E-04 -5.60055521E-04 1.11060451E-04 -2.12223736E-04 5.78578084E-04 1.02879786E-04 1.36238752E-05 -2.44524360E-04 -2.38532633E-04 8.89235880E-05 -1.57694321E-05 -1.73803494E-04 3.19777872E-05 -1.64767241E-05 -1.00665164E-04 1.03724875E-04 -5.36443776E-06 1.06688507E-04 -7.70468841E-05 -2.68840274E-05 1.62895999E-05 -4.99664974E-05 -4.66522548E-05 3.28690068E-05 2.66023611E-05 1.08839623E-04 -1.87222794E-05 5.12409747E-05 4.13480853E-05 -3.06365530E-05 -2.59989017E-05 -1.13282288E-04 -1.06837874E-04 7.68509982E-05 4.10829380E-05 1.75521169E-04 -3.31910985E-05 2.27211350E-05 1.03158730E-04 -1.05388380E-04 1.39098329E-05 6.86760983E-05 -6.20946175E-05 -1.09006704E-04 -9.31433701E-05 -6.72208115E-07 -9.82631366E-06 -1.69646545E-04 1.41557396E-04 -3.11861387E-04 1.62035646E-04 -1.44056714E-04 3.12198391E-04 1.00050975E-04 2.42488595E-06 1.62176711E-05 -6.53192830E-05 6.29741234E-05 1.22783554E-04 -2.75464850E-05 3.44725856E-05 5.57582025E-05 -3.32123942E-05 2.88622312E-05 4.27268027E-05 5.57388254E-05 -1.67565711E-05 2.02261616E-05 -3.22081471E-06 -3.58145599E-05 4.88670864E-05 2.20086756E-05 -1.27486692E-05 5.69101198E-05 6.62717066E-06 3.67922300E-05 -5.11749113E-05 -2.22695497E-05 1.22753384E-05 -5.89779134E-05 -5.81669714E-05 1.69459611E-05 -2.38572981E-05 2.56531087E-05 -3.48060603E-05 -6.22393116E-05 3.17349131E-05 -2.93553517E-05 -4.87441508E-05 2.55519834E-05 1.29563367E-05 -1.06270048E-05 -2.98457277E-07 -3.81087747E-06 -1.32541525E-05 -6.25154629E-05 -3.28190830E-05 4.35007561E-05 6.23002127E-05 3.21303408E-05 -4.37263449E-05 1.58356350E-06 4.78540434E-06 1.26868973E-05 -2.66036696E-05 -1.24270206E-05 1.40660171E-05 -1.77931410E-06 4.03259424E-06 2.29905539E-07 -2.27574315E-07 -1.21137496E-06 1.40352393E-05 -1.23261541E-05 3.59920256E-06 8.94291221E-06 7.18148414E-06 5.08244929E-06 -2.52194917E-05 9.28277205E-06 -1.35743211E-05 4.37812977E-07 -8.33364557E-06 -5.01459753E-06 2.35759141E-05 -8.29305397E-06 1.24697438E-05 -3.34746614E-07 1.13416804E-05 -2.68813523E-06 -7.67210001E-06 2.91386043E-06 -4.12044615E-06 -2.48414632E-06 2.21775207E-07 6.09784341E-07 -1.41574678E-05 Optimization Number of geometries I N= 1 7 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= 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Atom Modifiers I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 Atom Modified Types C N= 16 Int Atom Modified Types I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges 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 Link Distances R N= 64 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 48 2.55519834E-05 1.29563367E-05 -1.06270048E-05 -2.98457277E-07 -3.81087747E-06 -1.32541525E-05 -6.25154629E-05 -3.28190830E-05 4.35007561E-05 6.23002127E-05 3.21303408E-05 -4.37263449E-05 1.58356350E-06 4.78540434E-06 1.26868973E-05 -2.66036696E-05 -1.24270206E-05 1.40660171E-05 -1.77931410E-06 4.03259424E-06 2.29905539E-07 -2.27574315E-07 -1.21137496E-06 1.40352393E-05 -1.23261541E-05 3.59920256E-06 8.94291221E-06 7.18148414E-06 5.08244929E-06 -2.52194917E-05 9.28277205E-06 -1.35743211E-05 4.37812977E-07 -8.33364557E-06 -5.01459753E-06 2.35759141E-05 -8.29305397E-06 1.24697438E-05 -3.34746614E-07 1.13416804E-05 -2.68813523E-06 -7.67210001E-06 2.91386043E-06 -4.12044615E-06 -2.48414632E-06 2.21775207E-07 6.09784341E-07 -1.41574678E-05 Dipole Moment R N= 3 2.91691653E-06 9.37273301E-07 -8.65192822E-06 Quadrupole Moment R N= 6 1.20879251E-01 2.13257366E+00 -2.25345291E+00 2.79996196E-02 1.20992509E+00 1.75764953E-01