irc FOpt RM062X Gen Number of atoms I 17 Info1-9 I N= 9 130 126 0 0 0 110 2 18 -5502 Full Title C N= 1 irc Route C N= 14 # IRC=(maxpoints=120,recalc=5,calcfc,maxcycle=40,tight,carte sian,lqa,stepsize=10) gen scrf=(solvent=dichloromethane) pop =always integral=(acc2e=14,grid=ultrafine) m062x Charge I 0 Multiplicity I 1 Number of electrons I 56 Number of alpha electrons I 28 Number of beta electrons I 28 Number of basis functions I 435 Number of independent functions I 435 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 17 8 6 6 1 1 6 8 1 6 1 1 1 6 1 1 1 1 Nuclear charges R N= 17 8.00000000E+00 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 8.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 51 2.23167958E+00 2.23020255E+00 5.37435901E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 4.16802412E-01 -7.52590138E-01 -3.09513387E+00 3.07787238E+00 -3.02681980E+00 -2.85539381E+00 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 5.79421169E-01 2.54944124E+00 -2.14566019E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -7.53301329E+00 1.47523188E+00 -4.50713491E-01 -6.66583938E+00 -1.77196811E+00 -6.15355974E-02 -6.91086818E+00 1.69336120E-01 2.60795493E+00 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.38370977E+00 -7.81597876E-01 2.90364392E+00 6.48281500E+00 -2.29572963E+00 1.18517767E-01 7.02161583E+00 9.77475143E-01 6.09893591E-01 -2.32028471E+00 -4.51740342E-01 1.42277871E+00 Number of symbols in /Mol/ I 0 Force Field I 0 Atom Types C N= 17 Int Atom Types I N= 17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MM charges R N= 17 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 17 16 12 12 1 1 12 16 1 12 1 1 1 12 1 1 1 1 Real atomic weights R N= 17 1.59949146E+01 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.59949146E+01 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom fragment info I N= 17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 17 0 0 0 1 1 0 0 1 0 1 1 1 0 1 1 1 1 Nuclear ZEff R N= 17 -5.60000000E+00 -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -5.60000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear ZNuc R N= 17 8.00000000E+00 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 8.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Nuclear QMom R N= 17 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 17 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 17 -1 -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 163 Number of primitive shells I 246 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Highest angular momentum I 3 Largest degree of contraction I 6 Shell types I N= 163 0 0 0 0 0 0 1 1 1 1 -2 -2 -2 -3 0 0 0 0 0 0 1 1 1 -2 -2 -2 -3 0 0 0 0 0 0 1 1 1 -2 -2 -2 -3 0 0 0 1 1 1 -2 0 0 0 1 1 1 -2 0 0 0 0 0 0 1 1 1 -2 -2 -2 -3 0 0 0 0 0 0 1 1 1 1 -2 -2 -2 -3 0 0 0 1 1 1 -2 0 0 0 0 0 0 1 1 1 -2 -2 -2 -3 0 0 0 1 1 1 -2 0 0 0 1 1 1 -2 0 0 0 1 1 1 -2 0 0 0 0 0 0 1 1 1 -2 -2 -2 -3 0 0 0 1 1 1 -2 0 0 0 1 1 1 -2 0 0 0 1 1 1 -2 0 0 0 1 1 1 -2 Number of primitives per shell I N= 163 6 2 1 1 1 1 4 1 1 1 1 1 1 1 6 2 1 1 1 1 4 1 1 1 1 1 1 6 2 1 1 1 1 4 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 1 1 1 1 1 6 2 1 1 1 1 4 1 1 1 1 1 1 6 2 1 1 1 1 4 1 1 1 1 1 1 1 3 1 1 1 1 1 1 6 2 1 1 1 1 4 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 1 1 1 1 1 6 2 1 1 1 1 4 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 1 1 1 1 1 Shell to atom map I N= 163 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 11 11 11 11 11 11 11 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 15 15 15 15 15 15 15 16 16 16 16 16 16 16 17 17 17 17 17 17 17 Primitive exponents R N= 246 2.70323826E+04 4.05238714E+03 9.22327227E+02 2.61240710E+02 8.53546414E+01 3.10350352E+01 1.22608607E+01 4.99870760E+00 1.17031082E+00 4.64747410E-01 1.85045364E-01 7.02880263E-02 6.32749548E+01 1.46270494E+01 4.45012235E+00 1.52757996E+00 5.29351179E-01 1.74784213E-01 5.11127457E-02 2.31400000E+00 6.45000000E-01 1.46964774E-01 1.42800000E+00 1.35753497E+04 2.03523337E+03 4.63225624E+02 1.31200196E+02 4.28530159E+01 1.55841858E+01 6.20671385E+00 2.57648965E+00 5.76963394E-01 2.29728314E-01 9.51644400E-02 4.84754014E-02 3.46972322E+01 7.95826228E+00 2.37808269E+00 8.14332082E-01 2.88875473E-01 1.00568237E-01 1.09700000E+00 3.18000000E-01 9.09853364E-02 7.61000000E-01 1.35753497E+04 2.03523337E+03 4.63225624E+02 1.31200196E+02 4.28530159E+01 1.55841858E+01 6.20671385E+00 2.57648965E+00 5.76963394E-01 2.29728314E-01 9.51644400E-02 4.84754014E-02 3.46972322E+01 7.95826228E+00 2.37808269E+00 8.14332082E-01 2.88875473E-01 1.00568237E-01 1.09700000E+00 3.18000000E-01 9.09853364E-02 7.61000000E-01 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 9.57741296E-02 1.05700000E+00 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 9.57741296E-02 1.05700000E+00 1.35753497E+04 2.03523337E+03 4.63225624E+02 1.31200196E+02 4.28530159E+01 1.55841858E+01 6.20671385E+00 2.57648965E+00 5.76963394E-01 2.29728314E-01 9.51644400E-02 4.84754014E-02 3.46972322E+01 7.95826228E+00 2.37808269E+00 8.14332082E-01 2.88875473E-01 1.00568237E-01 1.09700000E+00 3.18000000E-01 9.09853364E-02 7.61000000E-01 2.70323826E+04 4.05238714E+03 9.22327227E+02 2.61240710E+02 8.53546414E+01 3.10350352E+01 1.22608607E+01 4.99870760E+00 1.17031082E+00 4.64747410E-01 1.85045364E-01 7.02880263E-02 6.32749548E+01 1.46270494E+01 4.45012235E+00 1.52757996E+00 5.29351179E-01 1.74784213E-01 5.11127457E-02 2.31400000E+00 6.45000000E-01 1.46964774E-01 1.42800000E+00 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 9.57741296E-02 1.05700000E+00 1.35753497E+04 2.03523337E+03 4.63225624E+02 1.31200196E+02 4.28530159E+01 1.55841858E+01 6.20671385E+00 2.57648965E+00 5.76963394E-01 2.29728314E-01 9.51644400E-02 4.84754014E-02 3.46972322E+01 7.95826228E+00 2.37808269E+00 8.14332082E-01 2.88875473E-01 1.00568237E-01 1.09700000E+00 3.18000000E-01 9.09853364E-02 7.61000000E-01 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 9.57741296E-02 1.05700000E+00 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 9.57741296E-02 1.05700000E+00 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 9.57741296E-02 1.05700000E+00 1.35753497E+04 2.03523337E+03 4.63225624E+02 1.31200196E+02 4.28530159E+01 1.55841858E+01 6.20671385E+00 2.57648965E+00 5.76963394E-01 2.29728314E-01 9.51644400E-02 4.84754014E-02 3.46972322E+01 7.95826228E+00 2.37808269E+00 8.14332082E-01 2.88875473E-01 1.00568237E-01 1.09700000E+00 3.18000000E-01 9.09853364E-02 7.61000000E-01 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 9.57741296E-02 1.05700000E+00 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 9.57741296E-02 1.05700000E+00 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 9.57741296E-02 1.05700000E+00 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 9.57741296E-02 1.05700000E+00 Contraction coefficients R N= 246 5.72273352E-04 4.43532335E-03 2.30201077E-02 9.28224907E-02 2.93785000E-01 6.74016045E-01 6.38399370E-01 3.95345871E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.20183322E-02 8.30054218E-02 3.19917439E-01 7.07155429E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.06455036E-04 4.69790889E-03 2.43324776E-02 9.73999683E-02 3.01955843E-01 6.62336091E-01 6.55953085E-01 3.75856333E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.13272200E-02 7.61696592E-02 3.01922522E-01 7.27850273E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.06455036E-04 4.69790889E-03 2.43324776E-02 9.73999683E-02 3.01955843E-01 6.62336091E-01 6.55953085E-01 3.75856333E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.13272200E-02 7.61696592E-02 3.01922522E-01 7.27850273E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54393072E-02 1.90085949E-01 8.52441130E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54393072E-02 1.90085949E-01 8.52441130E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.06455036E-04 4.69790889E-03 2.43324776E-02 9.73999683E-02 3.01955843E-01 6.62336091E-01 6.55953085E-01 3.75856333E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.13272200E-02 7.61696592E-02 3.01922522E-01 7.27850273E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.72273352E-04 4.43532335E-03 2.30201077E-02 9.28224907E-02 2.93785000E-01 6.74016045E-01 6.38399370E-01 3.95345871E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.20183322E-02 8.30054218E-02 3.19917439E-01 7.07155429E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54393072E-02 1.90085949E-01 8.52441130E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.06455036E-04 4.69790889E-03 2.43324776E-02 9.73999683E-02 3.01955843E-01 6.62336091E-01 6.55953085E-01 3.75856333E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.13272200E-02 7.61696592E-02 3.01922522E-01 7.27850273E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54393072E-02 1.90085949E-01 8.52441130E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54393072E-02 1.90085949E-01 8.52441130E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54393072E-02 1.90085949E-01 8.52441130E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.06455036E-04 4.69790889E-03 2.43324776E-02 9.73999683E-02 3.01955843E-01 6.62336091E-01 6.55953085E-01 3.75856333E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.13272200E-02 7.61696592E-02 3.01922522E-01 7.27850273E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54393072E-02 1.90085949E-01 8.52441130E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54393072E-02 1.90085949E-01 8.52441130E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54393072E-02 1.90085949E-01 8.52441130E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54393072E-02 1.90085949E-01 8.52441130E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Coordinates of each shell R N= 489 2.23167958E+00 2.23020255E+00 5.37435901E-01 2.23167958E+00 2.23020255E+00 5.37435901E-01 2.23167958E+00 2.23020255E+00 5.37435901E-01 2.23167958E+00 2.23020255E+00 5.37435901E-01 2.23167958E+00 2.23020255E+00 5.37435901E-01 2.23167958E+00 2.23020255E+00 5.37435901E-01 2.23167958E+00 2.23020255E+00 5.37435901E-01 2.23167958E+00 2.23020255E+00 5.37435901E-01 2.23167958E+00 2.23020255E+00 5.37435901E-01 2.23167958E+00 2.23020255E+00 5.37435901E-01 2.23167958E+00 2.23020255E+00 5.37435901E-01 2.23167958E+00 2.23020255E+00 5.37435901E-01 2.23167958E+00 2.23020255E+00 5.37435901E-01 2.23167958E+00 2.23020255E+00 5.37435901E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 4.16802412E-01 -7.52590138E-01 -3.09513387E+00 4.16802412E-01 -7.52590138E-01 -3.09513387E+00 4.16802412E-01 -7.52590138E-01 -3.09513387E+00 4.16802412E-01 -7.52590138E-01 -3.09513387E+00 4.16802412E-01 -7.52590138E-01 -3.09513387E+00 4.16802412E-01 -7.52590138E-01 -3.09513387E+00 4.16802412E-01 -7.52590138E-01 -3.09513387E+00 3.07787238E+00 -3.02681980E+00 -2.85539381E+00 3.07787238E+00 -3.02681980E+00 -2.85539381E+00 3.07787238E+00 -3.02681980E+00 -2.85539381E+00 3.07787238E+00 -3.02681980E+00 -2.85539381E+00 3.07787238E+00 -3.02681980E+00 -2.85539381E+00 3.07787238E+00 -3.02681980E+00 -2.85539381E+00 3.07787238E+00 -3.02681980E+00 -2.85539381E+00 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 5.79421169E-01 2.54944124E+00 -2.14566019E-01 5.79421169E-01 2.54944124E+00 -2.14566019E-01 5.79421169E-01 2.54944124E+00 -2.14566019E-01 5.79421169E-01 2.54944124E+00 -2.14566019E-01 5.79421169E-01 2.54944124E+00 -2.14566019E-01 5.79421169E-01 2.54944124E+00 -2.14566019E-01 5.79421169E-01 2.54944124E+00 -2.14566019E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -7.53301329E+00 1.47523188E+00 -4.50713491E-01 -7.53301329E+00 1.47523188E+00 -4.50713491E-01 -7.53301329E+00 1.47523188E+00 -4.50713491E-01 -7.53301329E+00 1.47523188E+00 -4.50713491E-01 -7.53301329E+00 1.47523188E+00 -4.50713491E-01 -7.53301329E+00 1.47523188E+00 -4.50713491E-01 -7.53301329E+00 1.47523188E+00 -4.50713491E-01 -6.66583938E+00 -1.77196811E+00 -6.15355974E-02 -6.66583938E+00 -1.77196811E+00 -6.15355974E-02 -6.66583938E+00 -1.77196811E+00 -6.15355974E-02 -6.66583938E+00 -1.77196811E+00 -6.15355974E-02 -6.66583938E+00 -1.77196811E+00 -6.15355974E-02 -6.66583938E+00 -1.77196811E+00 -6.15355974E-02 -6.66583938E+00 -1.77196811E+00 -6.15355974E-02 -6.91086818E+00 1.69336120E-01 2.60795493E+00 -6.91086818E+00 1.69336120E-01 2.60795493E+00 -6.91086818E+00 1.69336120E-01 2.60795493E+00 -6.91086818E+00 1.69336120E-01 2.60795493E+00 -6.91086818E+00 1.69336120E-01 2.60795493E+00 -6.91086818E+00 1.69336120E-01 2.60795493E+00 -6.91086818E+00 1.69336120E-01 2.60795493E+00 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.38370977E+00 -7.81597876E-01 2.90364392E+00 5.38370977E+00 -7.81597876E-01 2.90364392E+00 5.38370977E+00 -7.81597876E-01 2.90364392E+00 5.38370977E+00 -7.81597876E-01 2.90364392E+00 5.38370977E+00 -7.81597876E-01 2.90364392E+00 5.38370977E+00 -7.81597876E-01 2.90364392E+00 5.38370977E+00 -7.81597876E-01 2.90364392E+00 6.48281500E+00 -2.29572963E+00 1.18517767E-01 6.48281500E+00 -2.29572963E+00 1.18517767E-01 6.48281500E+00 -2.29572963E+00 1.18517767E-01 6.48281500E+00 -2.29572963E+00 1.18517767E-01 6.48281500E+00 -2.29572963E+00 1.18517767E-01 6.48281500E+00 -2.29572963E+00 1.18517767E-01 6.48281500E+00 -2.29572963E+00 1.18517767E-01 7.02161583E+00 9.77475143E-01 6.09893591E-01 7.02161583E+00 9.77475143E-01 6.09893591E-01 7.02161583E+00 9.77475143E-01 6.09893591E-01 7.02161583E+00 9.77475143E-01 6.09893591E-01 7.02161583E+00 9.77475143E-01 6.09893591E-01 7.02161583E+00 9.77475143E-01 6.09893591E-01 7.02161583E+00 9.77475143E-01 6.09893591E-01 -2.32028471E+00 -4.51740342E-01 1.42277871E+00 -2.32028471E+00 -4.51740342E-01 1.42277871E+00 -2.32028471E+00 -4.51740342E-01 1.42277871E+00 -2.32028471E+00 -4.51740342E-01 1.42277871E+00 -2.32028471E+00 -4.51740342E-01 1.42277871E+00 -2.32028471E+00 -4.51740342E-01 1.42277871E+00 -2.32028471E+00 -4.51740342E-01 1.42277871E+00 Num ILSW I 100 ILSW I N= 100 0 0 0 0 2 0 0 0 0 0 4336 -1 5 0 0 0 0 0 0 0 1 0 0 1 0 1 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 4 52 0 0 0 0 55 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 5.40000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 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 MxBond I 4 NBond I N= 17 2 3 3 1 1 3 1 1 4 1 1 1 4 1 1 1 1 IBond I N= 68 2 8 0 0 1 3 13 0 2 4 5 0 3 0 0 0 3 0 0 0 7 9 17 0 6 0 0 0 1 0 0 0 6 10 11 12 9 0 0 0 9 0 0 0 9 0 0 0 2 14 15 16 13 0 0 0 13 0 0 0 13 0 0 0 6 0 0 0 RBond R N= 68 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.00000000E+00 1.00000000E+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 1.00000000E+00 1.00000000E+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 1.00000000E+00 1.00000000E+00 1.00000000E+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 1.00000000E+00 1.00000000E+00 1.00000000E+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 2.004817801059194E+00 SCF Energy R -3.469679501128036E+02 Total Energy R -3.469679501128036E+02 RMS Force R 3.644762200794709E-05 RMS Density R 3.916056242492227E-09 Job Status I 1 Nuclear derivative order I 1 PCM-NSphere I 17 PCM-NGenSphere I 17 PCM-NOrd I N= 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 PCM-SphereRadii R N= 17 3.63772279E+00 4.00253442E+00 4.00253442E+00 2.99956228E+00 2.99956228E+00 4.00253442E+00 3.63772279E+00 2.99956228E+00 4.00253442E+00 2.99956228E+00 2.99956228E+00 2.99956228E+00 4.00253442E+00 2.99956228E+00 2.99956228E+00 2.99956228E+00 2.99956228E+00 PCM-SphereLoc R N= 51 2.23167958E+00 2.23020255E+00 5.37435901E-01 3.23847786E+00 6.16908832E-02 -3.94379541E-01 2.17171298E+00 -1.31729931E+00 -2.21252446E+00 4.16802412E-01 -7.52590138E-01 -3.09513387E+00 3.07787238E+00 -3.02681980E+00 -2.85539381E+00 -3.64775895E+00 7.91795621E-01 4.01805070E-01 -2.82807870E+00 2.55150932E+00 -8.08170649E-01 5.79421169E-01 2.54944124E+00 -2.14566019E-01 -6.37759421E+00 1.55569902E-01 6.15304772E-01 -7.53301329E+00 1.47523188E+00 -4.50713491E-01 -6.66583938E+00 -1.77196811E+00 -6.15355974E-02 -6.91086818E+00 1.69336120E-01 2.60795493E+00 5.67933042E+00 -5.64507463E-01 8.75082759E-01 5.38370977E+00 -7.81597876E-01 2.90364392E+00 6.48281500E+00 -2.29572963E+00 1.18517767E-01 7.02161583E+00 9.77475143E-01 6.09893591E-01 -2.32028471E+00 -4.51740342E-01 1.42277871E+00 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= 435 -1.96524655E+01 -1.96399941E+01 -1.06498218E+01 -1.05991560E+01 -1.05475033E+01 -1.05305847E+01 -1.05119270E+01 -1.20082203E+00 -1.17207691E+00 -8.74575927E-01 -8.60263245E-01 -7.84971176E-01 -6.81322584E-01 -6.71063255E-01 -5.85845947E-01 -5.60651536E-01 -5.38265646E-01 -5.33885731E-01 -5.25413226E-01 -5.08394743E-01 -4.73500243E-01 -4.59767796E-01 -4.50553939E-01 -4.36945845E-01 -4.33929460E-01 -4.22885362E-01 -3.56478912E-01 -2.86871437E-01 -1.47981437E-03 1.32240854E-02 2.91257089E-02 3.87621640E-02 3.99283010E-02 5.11523150E-02 5.95660380E-02 7.16634288E-02 7.45259570E-02 7.74860845E-02 8.93748890E-02 9.58034697E-02 1.02716297E-01 1.07585600E-01 1.12770960E-01 1.25491623E-01 1.39232967E-01 1.43552196E-01 1.48394963E-01 1.55707577E-01 1.64677052E-01 1.72582119E-01 1.77092123E-01 1.82410576E-01 1.85706903E-01 1.97015330E-01 2.08489663E-01 2.21322457E-01 2.25654082E-01 2.28472889E-01 2.36280755E-01 2.44149368E-01 2.50083980E-01 2.56456835E-01 2.57346142E-01 2.59878368E-01 2.65322747E-01 2.68461913E-01 2.74808672E-01 2.76562300E-01 2.82737058E-01 2.89771869E-01 2.91975992E-01 2.97069504E-01 2.99774373E-01 3.08351222E-01 3.14676511E-01 3.19001392E-01 3.21448543E-01 3.23809065E-01 3.31581438E-01 3.37310664E-01 3.38290048E-01 3.41806664E-01 3.50169436E-01 3.55695024E-01 3.68404888E-01 3.71652525E-01 3.78490399E-01 3.82952149E-01 3.88186653E-01 3.96946538E-01 3.98763503E-01 4.08645278E-01 4.13282015E-01 4.16618347E-01 4.24392542E-01 4.28901689E-01 4.33023427E-01 4.38410187E-01 4.48816229E-01 4.53229525E-01 4.57517320E-01 4.61168667E-01 4.82080309E-01 4.85389122E-01 4.89194834E-01 4.97346280E-01 5.07226556E-01 5.14219636E-01 5.18504490E-01 5.19858829E-01 5.34180018E-01 5.41235814E-01 5.46439182E-01 5.59183818E-01 5.62297905E-01 5.68617449E-01 5.76900491E-01 5.89322886E-01 5.98665034E-01 6.10783067E-01 6.25503470E-01 6.30185322E-01 6.41264824E-01 6.48035352E-01 6.53116886E-01 6.61600787E-01 6.72254716E-01 6.80769133E-01 6.92100624E-01 7.01521660E-01 7.05780818E-01 7.14326227E-01 7.20769626E-01 7.31505220E-01 7.34781474E-01 7.40413768E-01 7.44932059E-01 7.52415817E-01 7.54377384E-01 7.60472616E-01 7.66876303E-01 7.79768657E-01 7.87536790E-01 7.89169424E-01 7.94858008E-01 8.04705515E-01 8.31303152E-01 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7.65808915E-03 7.42912341E-03 7.54287068E-03 1.41913404E-03 1.21902087E-02 -3.39258270E-02 -7.49505139E-01 6.49642534E+00 -1.23028683E+02 4.62131171E-01 -1.02143076E-02 6.25252233E-02 1.74114894E-02 8.87760378E-01 -2.61405904E+00 -1.07845141E+00 2.12267279E+01 -1.01889362E+01 1.13320398E+01 -2.09136516E-02 -3.68308736E-02 -9.70166167E-03 -4.01062681E-02 -5.49378419E-02 -7.83986321E-02 7.12809563E-02 1.00836944E+00 -5.74668677E-01 -4.17774972E-01 -5.05235669E+00 -4.34312729E+00 6.89915021E+00 -4.25932297E+00 -5.18434829E+00 1.49391467E-01 -5.36867040E-02 -6.03866452E-02 5.25282333E-02 5.17645099E-02 -1.06995285E-01 7.89423396E-02 6.09801406E-02 -7.64007832E-01 2.67647309E+01 -4.60488664E-02 -2.75175721E-02 6.98749109E-02 1.05120426E-01 -3.88315834E-02 2.06738370E-01 2.03464138E+00 -3.14157064E-01 -4.10833536E+00 -3.11656736E-02 -7.35501884E-03 1.94664931E-02 -9.14750505E-03 2.75113769E-02 3.34974321E-02 -3.81021312E+00 -1.74696542E+01 8.41989740E-04 -4.67092036E-02 -1.28289158E-02 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-6.63874083E-06 -3.68071036E-06 -1.30871138E-05 -4.31735480E-06 -9.00763519E-07 8.10205944E-08 -2.59689323E-06 4.97283015E-07 -1.61036579E-06 4.90002592E-07 2.37721733E-06 -2.02412243E-07 2.39791638E-02 2.63197747E-02 -4.70626464E-02 2.13349242E-02 2.41947736E-02 -3.63476133E-03 -8.85033772E-03 -7.95932179E-03 7.46189809E-04 -2.29246401E-02 -2.92585947E-02 5.08124673E-02 1.33656375E-03 1.14214581E-04 -2.94443196E-04 -9.01479200E-04 6.09073940E-04 5.82624686E-04 -3.75166670E-05 -1.99382300E-04 -9.63436991E-05 5.70191357E-05 -3.84101624E-05 -7.89808690E-05 8.36156047E-06 -1.77695297E-06 -4.24131451E-05 -1.79026819E-01 8.15407742E-02 -7.66948162E-02 2.21072435E-02 -6.99218962E-03 5.83606664E-03 -4.01026194E-04 -7.74212209E-04 5.36796501E-04 -1.42515004E-02 1.64978929E-02 -1.63881441E-02 -4.93533125E-03 -1.96058105E-03 7.12808373E-04 3.61529330E-04 -7.50878549E-04 -1.41321810E-04 8.10166377E-04 9.75643265E-05 7.57325924E-04 3.50490963E-05 -1.13149116E-04 -5.08143576E-05 8.52433666E-06 1.55660859E-05 -2.48095342E-05 4.02990252E-05 -2.82882110E-05 6.72878647E-06 -6.44064917E-06 1.73386781E-06 -2.14000603E-06 1.74795357E-01 -4.43737891E-05 1.37256066E-04 -7.13051471E-04 -3.65548260E-04 4.93766853E-04 1.40854307E-05 2.38377889E-04 -6.03762552E-05 -5.84042993E-05 -1.58284114E-04 3.18306643E-05 1.77756075E-04 3.56453190E-05 -1.82224424E-05 -3.63370509E-05 8.40414763E-02 -1.18995772E-01 5.14907263E-02 9.58012654E-03 -2.44066775E-02 3.66298010E-02 1.57725820E-03 -1.64126901E-03 1.07905742E-03 -6.71289813E-03 1.23704085E-02 3.01546898E-03 -2.39865932E-03 7.31546352E-04 9.93062460E-04 3.16825927E-03 6.23231759E-04 -7.17738967E-05 -9.69295507E-04 -3.43171498E-04 4.68835146E-04 1.79865620E-06 5.62509166E-05 -6.53045976E-06 -9.04482758E-06 -8.77572139E-06 1.79694456E-05 4.51462756E-06 -7.18947562E-06 -2.25686156E-06 2.85988679E-05 -7.50425369E-06 1.53486113E-05 -8.80179517E-02 1.31044667E-01 1.50110403E-04 -4.59177990E-04 4.70166826E-04 3.74099386E-04 1.19574888E-04 6.38244833E-05 -3.27138457E-05 -1.93009383E-04 1.24000389E-04 -1.53907159E-04 2.55919125E-04 -2.11313662E-04 -7.94073890E-05 -2.17309742E-07 3.74959186E-05 -7.80653227E-02 5.06407562E-02 -1.13584100E-01 -7.50326069E-03 3.51458438E-02 -6.54103033E-03 -8.84502033E-04 5.78259104E-04 -1.27760669E-03 1.48343928E-03 5.80153524E-03 1.30176511E-02 9.93232701E-04 1.06843041E-03 1.65418250E-03 1.82061490E-03 7.55554316E-04 -1.28079722E-04 -3.49303040E-03 -6.75617805E-04 3.01980357E-04 4.94480225E-05 -5.17282773E-05 -4.89174499E-05 -1.06700169E-05 1.44762246E-05 -4.22747208E-05 2.31610813E-06 5.45614815E-06 2.03134830E-06 -3.23226914E-05 7.70211927E-06 -1.60403448E-05 8.53818761E-02 -9.30137568E-02 1.06178030E-01 Nonadiabatic coupling R N= 51 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 -1.22991544E+00 -1.09669948E+00 5.38387301E-01 Dipole Derivatives R N= 153 -5.43273010E-01 3.25810297E-01 -1.22379567E-01 -2.73087224E-01 -9.27284753E-01 -1.83043014E-02 -1.11688008E-01 1.03439708E-01 -5.16016057E-01 1.40573259E+00 1.95151059E-01 4.04763198E-01 5.66199063E-01 5.56030635E-01 -1.60598001E-01 8.31908820E-01 -1.09726603E-01 4.23331071E-01 -5.82255243E-01 -9.07721449E-02 -6.39473501E-01 3.18956943E-01 -1.19145695E+00 -5.20431743E-01 -8.23507721E-02 -3.33654993E-01 -9.30483943E-01 1.18433354E-01 6.55197510E-02 4.94845577E-01 1.56108644E-02 6.81309034E-02 -5.98615697E-02 -5.89860931E-02 1.29026608E-01 5.26874476E-01 4.08921945E-01 -2.67062130E-01 -2.10735445E-01 -8.40033640E-01 8.04123819E-01 7.35903921E-01 -2.22747285E-01 2.52113926E-01 3.23430073E-01 1.54055904E+00 -1.05782506E-01 -1.27048207E-01 4.07330345E-01 1.38988932E-01 3.25429573E-01 -3.13023168E-01 3.69965954E-01 3.67178866E-01 -8.05241703E-01 2.42426730E-01 -2.02458726E-02 -4.83650953E-01 -4.07334779E-01 -1.30058872E-02 4.16999477E-01 -1.90676844E-01 -5.30308607E-01 5.03655293E-01 -4.87928165E-01 2.44737263E-01 1.45903387E-01 9.40723330E-01 -3.04900818E-02 1.30264836E-01 -1.91212877E-01 4.22990948E-01 -3.56456852E+00 3.30817638E-01 1.55369893E-01 -9.18779527E-01 -1.19462350E+00 9.63271887E-02 4.56662216E-01 -2.24697302E-02 -1.34669246E+00 1.47986366E+00 -2.40177522E-01 6.79527164E-02 -1.43368828E+00 3.65476808E-01 -1.81035389E-02 1.24892971E+00 -1.77459620E-01 1.53448127E-01 4.73196679E-01 8.20064206E-02 1.77272825E-02 2.01997734E+00 6.00418353E-01 -2.35920488E-02 6.74763210E-01 1.35514318E-01 1.72374194E-01 7.37433505E-01 -2.51964563E-02 -2.00989194E-01 2.97343841E-02 1.85903053E-01 -2.89970519E-02 -2.16311112E+00 4.41269803E-02 8.74214120E-01 -3.68197198E+00 1.63308276E-01 -2.29198258E-01 2.46585928E-01 -1.32553068E+00 -2.76642307E-02 -1.23483130E+00 1.06622954E-01 -1.49571685E+00 -1.55989680E-01 3.73059375E-02 -1.03149706E-01 -1.46539981E-01 1.59576842E-01 -7.11558254E-02 1.83034419E+00 -2.56898724E-01 9.85156698E-01 9.76861197E-01 -2.26458295E-01 4.35643330E-02 -1.87590490E+00 7.14158907E-01 -6.21645804E-02 -7.48351092E-01 2.40715059E-01 1.62817658E-01 1.55038534E+00 1.41628089E-01 1.62820131E-01 1.81198154E+00 2.95042082E-01 1.79146226E-01 -3.23723072E-01 -1.54364174E-02 1.22466209E-01 1.38257538E-01 -1.40596977E-01 6.14393570E-02 4.09404722E-01 2.17656996E-01 -3.02438048E-01 -3.31060541E-01 -8.39896979E-02 2.84935476E-01 Polarizability R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Quadrupole Moment R N= 6 6.85386033E+00 -4.76759047E+00 -2.08626987E+00 -6.82944082E-02 -1.63089411E+00 5.76030433E-01 QEq coupling tensors R N= 102 -4.15720087E-01 1.07601877E+00 -3.59310411E-01 -2.14310761E-01 -4.72432951E-01 7.75030497E-01 9.25982534E-02 6.79402729E-02 -1.57369244E-01 3.10468351E-01 1.39312776E-01 6.47709908E-02 -4.70900034E-03 -1.79051618E-02 1.34140473E-02 6.84113859E-02 8.22357292E-02 -8.70504691E-03 -1.83948593E-01 1.12613165E-01 1.15173099E-01 -1.74490828E-01 4.33741017E-02 6.87754943E-02 5.88795886E-02 1.77701932E-01 -1.69555207E-01 5.34663993E-02 -1.31046567E-01 1.10675619E-01 3.63559132E-01 1.76272636E-02 -4.10081569E-02 7.80851806E-02 -4.40862959E-01 -3.22550975E-01 1.50204676E+00 -5.13360814E-01 -6.00430171E-01 6.39877837E-01 -6.62886902E-01 -9.01616589E-01 -2.57965901E-01 1.02000496E-01 1.57378325E-01 -2.13136574E-01 2.52461639E-02 1.00587576E-01 -6.13398165E-02 -1.81429752E-02 3.88778771E-02 7.46987781E-03 -3.07745335E-02 2.24619394E-02 5.37541103E-03 1.58767130E-01 -3.46569012E-02 -1.28622001E-01 1.48063090E-01 2.92814901E-02 1.31309272E-01 -5.47185680E-02 -2.32157513E-01 -2.07335233E-02 -1.33724989E-01 1.00848241E-01 1.11093136E-01 1.48627957E-03 1.48283490E-01 1.06102213E-01 -3.10663379E-03 -2.59376626E-01 -4.39311635E-02 1.44391505E-02 3.38653570E-02 -3.63285418E-02 1.94382753E-02 1.00658065E-02 1.32874003E-01 -5.32518879E-03 1.43943195E-01 6.17484840E-02 4.64194424E-02 -2.76817198E-01 7.86210548E-02 1.46776742E-01 -1.66338610E-01 6.00256766E-02 -1.40394357E-01 8.77175552E-02 -4.11824896E-02 -2.11839471E-01 -9.86383035E-02 3.49025772E-02 4.46057325E-02 1.39820793E-01 -2.71697754E-02 1.42040073E-01 -8.43371210E-03 -1.18118780E-01 1.13946188E-01 3.56034875E-02 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.26000000E-01 4.43000000E-01 1.01000000E-01 1.47000000E-01 1.92000000E-01 2.40000000E-01 2.75000000E-01 3.03000000E-01 3.25000000E-01 4.13000000E-01 9.60000000E-02 1.35000000E-01 1.73000000E-01 2.11000000E-01 2.48000000E-01 2.86000000E-01 3.23000000E-01 3.60000000E-01 8.20000000E-02 1.04000000E-01 1.17000000E-01 1.23000000E-01 1.29000000E-01 1.34000000E-01 1.40000000E-01 1.44000000E-01 1.48000000E-01 1.52000000E-01 1.55000000E-01 1.76000000E-01 1.98000000E-01 2.19000000E-01 2.39000000E-01 2.60000000E-01 2.80000000E-01 3.00000000E-01 7.90000000E-02 9.90000000E-02 1.19000000E-01 1.26000000E-01 1.33000000E-01 1.40000000E-01 1.47000000E-01 1.53000000E-01 1.58000000E-01 1.63000000E-01 1.57000000E-01 1.70000000E-01 1.87000000E-01 2.03000000E-01 2.19000000E-01 2.34000000E-01 2.50000000E-01 2.65000000E-01 7.40000000E-02 9.20000000E-02 1.05000000E-01 1.06000000E-01 1.07000000E-01 1.08000000E-01 1.09000000E-01 1.10000000E-01 1.11000000E-01 1.12000000E-01 1.13000000E-01 1.14000000E-01 1.15000000E-01 1.16000000E-01 1.17000000E-01 1.17000000E-01 1.26000000E-01 1.36000000E-01 1.46000000E-01 1.55000000E-01 1.65000000E-01 1.73000000E-01 1.82000000E-01 1.90000000E-01 1.62000000E-01 1.78000000E-01 1.10000000E-01 1.35000000E-01 1.59000000E-01 1.83000000E-01 2.07000000E-01 2.31000000E-01 6.90000000E-02 9.40000000E-02 1.02000000E-01 1.03000000E-01 1.05000000E-01 1.07000000E-01 1.09000000E-01 1.11000000E-01 1.13000000E-01 1.15000000E-01 1.17000000E-01 1.19000000E-01 1.20000000E-01 1.22000000E-01 1.24000000E-01 1.26000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 5.47000000E-01 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