Title Card Required FOpt UTPSSh def2TZVPP Number of atoms I 12 Info1-9 I N= 9 25 24 0 0 0 110 2 18 -502 Full Title C N= 2 Title Card Required Route C N= 7 # uTPSSH/Def2TZVPP integral=(acc2e=12,grid=ultrafine) opt sc f(vshift=400) Charge I 0 Multiplicity I 2 Number of electrons I 107 Number of alpha electrons I 54 Number of beta electrons I 53 Number of basis functions I 370 Number of independent functions I 370 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 12 6 6 7 7 26 17 17 17 1 1 1 1 Nuclear charges R N= 12 6.00000000E+00 6.00000000E+00 7.00000000E+00 7.00000000E+00 2.60000000E+01 1.70000000E+01 1.70000000E+01 1.70000000E+01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 36 4.61451682E+00 -9.53330302E-01 2.84808170E-17 3.41047241E+00 -3.39273147E+00 4.61797466E-17 9.78714200E-01 -3.22454229E+00 3.42951808E-17 3.00352877E+00 8.89133025E-01 4.42481740E-18 -4.23369553E-01 1.52911649E-01 -3.22486536E-18 -1.56216141E+00 4.06458483E+00 -4.46225584E-17 -1.56216141E+00 -6.67065130E-01 3.90540267E+00 -1.56216141E+00 -6.67065130E-01 -3.90540267E+00 6.64199455E+00 -6.62912858E-01 3.43636634E-17 4.43323465E+00 -5.16787067E+00 6.71119027E-17 -5.34111640E-02 -4.84295472E+00 4.50481056E-17 3.63038600E+00 2.70454309E+00 -9.88835072E-18 Number of symbols in /Mol/ I 0 Force Field I 0 Atom Types C N= 12 Int Atom Types I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 MM charges R N= 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 12 12 12 14 14 56 35 35 35 1 1 1 1 Real atomic weights R N= 12 1.20000000E+01 1.20000000E+01 1.40030740E+01 1.40030740E+01 5.59349393E+01 3.49688527E+01 3.49688527E+01 3.49688527E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom fragment info I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 12 0 0 2 2 0 3 3 3 1 1 1 1 Nuclear ZEff R N= 12 -3.60000000E+00 -3.60000000E+00 -4.55000000E+00 -4.55000000E+00 -2.52200000E+01 -1.42400000E+01 -1.42400000E+01 -1.42400000E+01 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear ZNuc R N= 12 6.00000000E+00 6.00000000E+00 7.00000000E+00 7.00000000E+00 2.60000000E+01 1.70000000E+01 1.70000000E+01 1.70000000E+01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Nuclear QMom R N= 12 0.00000000E+00 0.00000000E+00 2.04400000E+00 2.04400000E+00 0.00000000E+00 -8.16500000E+00 -8.16500000E+00 -8.16500000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 12 0.00000000E+00 0.00000000E+00 4.03761000E-01 4.03761000E-01 0.00000000E+00 8.21874000E-01 8.21874000E-01 8.21874000E-01 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 12 -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 42 11 17 14 Redundant internal coordinate indices I N= 168 1 2 0 0 1 4 0 0 1 9 0 0 2 3 0 0 2 10 0 0 3 5 0 0 3 11 0 0 4 12 0 0 5 6 0 0 5 7 0 0 5 8 0 0 2 1 4 0 2 1 9 0 4 1 9 0 1 2 3 0 1 2 10 0 3 2 10 0 2 3 5 0 2 3 11 0 5 3 11 0 1 4 12 0 3 5 7 0 3 5 8 0 6 5 7 0 6 5 8 0 7 5 8 0 3 5 6 -71 3 5 6 -72 4 1 2 3 4 1 2 10 9 1 2 3 9 1 2 10 2 1 4 12 9 1 4 12 1 2 3 5 1 2 3 11 10 2 3 5 10 2 3 11 2 3 5 7 2 3 5 8 11 3 5 7 11 3 5 8 Redundant internal coordinates R N= 42 2.72036780E+00 2.44743817E+00 2.04817193E+00 2.43756756E+00 2.04869758E+00 3.65691591E+00 1.91951597E+00 1.92058941E+00 4.07406848E+00 4.14986492E+00 4.14986492E+00 1.96462160E+00 2.17156931E+00 2.14699439E+00 1.96024269E+00 2.16038786E+00 2.16255475E+00 2.03333135E+00 2.06945051E+00 2.18040344E+00 2.09064190E+00 1.49344094E+00 1.49344094E+00 1.68404785E+00 1.68404785E+00 2.45168766E+00 3.17748879E+00 3.03693751E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 -0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 -0.00000000E+00 -1.90730196E+00 1.90730196E+00 1.23429069E+00 -1.23429069E+00 ZRed-IntVec I N= 42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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= 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 ZRed-Constraint1 R N= 42 2.81051830E+00 2.36074894E+00 2.03424427E+00 2.35831649E+00 2.03655549E+00 3.91560257E+00 1.88972611E+00 1.88972608E+00 4.19263414E+00 4.25962698E+00 4.25962698E+00 2.08530978E+00 2.03665716E+00 2.16121836E+00 2.09888020E+00 2.04505296E+00 2.13925215E+00 1.98295610E+00 2.10063677E+00 2.19959243E+00 2.13920298E+00 1.51069071E+00 1.51069071E+00 1.61329147E+00 1.61329147E+00 2.86451996E+00 3.12398218E+00 3.27796219E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 -1.69569005E+00 1.69569005E+00 1.44590260E+00 -1.44590260E+00 ZRed-Constraint2 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 SymInf integers I N= 26 2 2 1 1 1 1 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RotTr to input orientation R N= 12 6.46900341E-01 7.62574553E-01 8.86432449E-10 7.62574553E-01 -6.46900341E-01 -7.51966436E-10 2.98372438E-15 1.16241818E-09 -1.00000000E+00 2.00433344E-02 1.41905552E-01 1.64955693E-10 Number of contracted shells I 128 Number of primitive shells I 232 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Highest angular momentum I 4 Largest degree of contraction I 8 Shell types I N= 128 0 0 0 0 0 1 1 1 -2 -2 -3 0 0 0 0 0 1 1 1 -2 -2 -3 0 0 0 0 0 1 1 1 -2 -2 -3 0 0 0 0 0 1 1 1 -2 -2 -3 0 0 0 0 0 0 1 1 1 1 1 -2 -2 -2 -2 -3 -3 -4 0 0 0 0 0 1 1 1 1 1 -2 -2 -2 -3 0 0 0 0 0 1 1 1 1 1 -2 -2 -2 -3 0 0 0 0 0 1 1 1 1 1 -2 -2 -2 -3 0 0 0 1 1 -2 0 0 0 1 1 -2 0 0 0 1 1 -2 0 0 0 1 1 -2 Number of primitives per shell I N= 128 6 2 1 1 1 4 1 1 1 1 1 6 2 1 1 1 4 1 1 1 1 1 6 2 1 1 1 4 1 1 1 1 1 6 2 1 1 1 4 1 1 1 1 1 8 4 2 1 1 1 6 3 1 1 1 4 1 1 1 1 1 1 7 3 2 1 1 5 1 1 1 1 1 1 1 1 7 3 2 1 1 5 1 1 1 1 1 1 1 1 7 3 2 1 1 5 1 1 1 1 1 1 1 1 3 1 1 1 1 1 3 1 1 1 1 1 3 1 1 1 1 1 3 1 1 1 1 1 Shell to atom map I N= 128 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 Primitive exponents R N= 232 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 3.46972322E+01 7.95826228E+00 2.37808269E+00 8.14332082E-01 2.88875473E-01 1.00568237E-01 1.09700000E+00 3.18000000E-01 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 3.46972322E+01 7.95826228E+00 2.37808269E+00 8.14332082E-01 2.88875473E-01 1.00568237E-01 1.09700000E+00 3.18000000E-01 7.61000000E-01 1.97308006E+04 2.95789587E+03 6.73221336E+02 1.90682495E+02 6.22954419E+01 2.26541612E+01 8.97914774E+00 3.68630024E+00 8.46600768E-01 3.36471338E-01 1.36476537E-01 4.92003805E+01 1.13467905E+01 3.42739724E+00 1.17855251E+00 4.16422050E-01 1.42608260E-01 1.65400000E+00 4.69000000E-01 1.09300000E+00 1.97308006E+04 2.95789587E+03 6.73221336E+02 1.90682495E+02 6.22954419E+01 2.26541612E+01 8.97914774E+00 3.68630024E+00 8.46600768E-01 3.36471338E-01 1.36476537E-01 4.92003805E+01 1.13467905E+01 3.42739724E+00 1.17855251E+00 4.16422050E-01 1.42608260E-01 1.65400000E+00 4.69000000E-01 1.09300000E+00 3.00784846E+05 4.50889706E+04 1.02625163E+04 2.90528973E+03 9.46114871E+02 3.39878329E+02 1.31944256E+02 5.21114941E+01 3.29488393E+02 1.01923327E+02 1.62404627E+01 6.88406758E+00 1.04706938E+01 1.73600396E+00 7.25772890E-01 1.15955282E-01 4.19682277E-02 1.58539600E+03 3.75380065E+02 1.20318165E+02 4.47887490E+01 1.78292786E+01 7.22471538E+00 2.81432198E+01 3.87432414E+00 1.54107523E+00 5.82856153E-01 2.20400000E-01 8.33800000E-02 6.19966750E+01 1.78737326E+01 6.27447829E+00 2.35523372E+00 8.54322399E-01 2.78692544E-01 9.10000000E-02 3.46500000E+00 8.43000000E-01 2.12800000E+00 6.95079909E+04 1.04261569E+04 2.37323341E+03 6.71564201E+02 2.18419998E+02 7.75722497E+01 2.88888153E+01 1.27105272E+02 3.93395830E+01 7.67406800E+00 3.87456276E+00 1.83858326E+00 5.02290575E-01 1.79627234E-01 6.66504233E+02 1.57642417E+02 5.02625210E+01 1.85360781E+01 7.29405328E+00 2.94332490E+00 1.04049708E+00 3.84564151E-01 1.30696427E-01 4.61000000E+00 1.01100000E+00 3.39000000E-01 7.06000000E-01 6.95079909E+04 1.04261569E+04 2.37323341E+03 6.71564201E+02 2.18419998E+02 7.75722497E+01 2.88888153E+01 1.27105272E+02 3.93395830E+01 7.67406800E+00 3.87456276E+00 1.83858326E+00 5.02290575E-01 1.79627234E-01 6.66504233E+02 1.57642417E+02 5.02625210E+01 1.85360781E+01 7.29405328E+00 2.94332490E+00 1.04049708E+00 3.84564151E-01 1.30696427E-01 4.61000000E+00 1.01100000E+00 3.39000000E-01 7.06000000E-01 6.95079909E+04 1.04261569E+04 2.37323341E+03 6.71564201E+02 2.18419998E+02 7.75722497E+01 2.88888153E+01 1.27105272E+02 3.93395830E+01 7.67406800E+00 3.87456276E+00 1.83858326E+00 5.02290575E-01 1.79627234E-01 6.66504233E+02 1.57642417E+02 5.02625210E+01 1.85360781E+01 7.29405328E+00 2.94332490E+00 1.04049708E+00 3.84564151E-01 1.30696427E-01 4.61000000E+00 1.01100000E+00 3.39000000E-01 7.06000000E-01 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 1.05700000E+00 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 1.05700000E+00 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 1.05700000E+00 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 1.05700000E+00 Contraction coefficients R N= 232 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 1.13272200E-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 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 1.13272200E-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 5.86264026E-04 4.54288206E-03 2.35584135E-02 9.47091933E-02 2.97197849E-01 6.69162469E-01 6.45966836E-01 3.87005744E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.14488251E-02 7.84223380E-02 3.08180947E-01 7.20271964E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.86264026E-04 4.54288206E-03 2.35584135E-02 9.47091933E-02 2.97197849E-01 6.69162469E-01 6.45966836E-01 3.87005744E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.14488251E-02 7.84223380E-02 3.08180947E-01 7.20271964E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.41033050E-04 1.86873825E-03 9.71551346E-03 3.94799670E-02 1.28421628E-01 3.04578608E-01 4.34655538E-01 2.27423824E-01 -2.47166458E-02 -1.16695998E-01 5.52297794E-01 5.35397520E-01 -3.77458698E-01 1.17226229E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.73956418E-03 2.21674966E-02 1.03648403E-01 2.97032307E-01 4.77733744E-01 2.78717499E-01 -2.02687424E-02 3.86033815E-01 6.75382473E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.94973340E-02 1.19228681E-01 3.76252748E-01 6.49978431E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.14573896E-04 3.97813448E-03 2.04561787E-02 8.01481029E-02 2.34547703E-01 4.45433686E-01 3.54668425E-01 1.12936881E-01 4.83735142E-01 -1.22922974E+00 6.72968216E-01 3.49560514E-01 1.00000000E+00 1.00000000E+00 3.35025082E-03 2.67639704E-02 1.23626824E-01 3.58457879E-01 6.16772964E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.14573896E-04 3.97813448E-03 2.04561787E-02 8.01481029E-02 2.34547703E-01 4.45433686E-01 3.54668425E-01 1.12936881E-01 4.83735142E-01 -1.22922974E+00 6.72968216E-01 3.49560514E-01 1.00000000E+00 1.00000000E+00 3.35025082E-03 2.67639704E-02 1.23626824E-01 3.58457879E-01 6.16772964E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.14573896E-04 3.97813448E-03 2.04561787E-02 8.01481029E-02 2.34547703E-01 4.45433686E-01 3.54668425E-01 1.12936881E-01 4.83735142E-01 -1.22922974E+00 6.72968216E-01 3.49560514E-01 1.00000000E+00 1.00000000E+00 3.35025082E-03 2.67639704E-02 1.23626824E-01 3.58457879E-01 6.16772964E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.54393072E-02 1.90085949E-01 8.52441130E-01 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 2.54393072E-02 1.90085949E-01 8.52441130E-01 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 Coordinates of each shell R N= 384 4.61451682E+00 -9.53330302E-01 5.00996480E-17 4.61451682E+00 -9.53330302E-01 5.00996480E-17 4.61451682E+00 -9.53330302E-01 5.00996480E-17 4.61451682E+00 -9.53330302E-01 5.00996480E-17 4.61451682E+00 -9.53330302E-01 5.00996480E-17 4.61451682E+00 -9.53330302E-01 5.00996480E-17 4.61451682E+00 -9.53330302E-01 5.00996480E-17 4.61451682E+00 -9.53330302E-01 5.00996480E-17 4.61451682E+00 -9.53330302E-01 5.00996480E-17 4.61451682E+00 -9.53330302E-01 5.00996480E-17 4.61451682E+00 -9.53330302E-01 5.00996480E-17 3.41047241E+00 -3.39273147E+00 6.80684378E-17 3.41047241E+00 -3.39273147E+00 6.80684378E-17 3.41047241E+00 -3.39273147E+00 6.80684378E-17 3.41047241E+00 -3.39273147E+00 6.80684378E-17 3.41047241E+00 -3.39273147E+00 6.80684378E-17 3.41047241E+00 -3.39273147E+00 6.80684378E-17 3.41047241E+00 -3.39273147E+00 6.80684378E-17 3.41047241E+00 -3.39273147E+00 6.80684378E-17 3.41047241E+00 -3.39273147E+00 6.80684378E-17 3.41047241E+00 -3.39273147E+00 6.80684378E-17 3.41047241E+00 -3.39273147E+00 6.80684378E-17 9.78714200E-01 -3.22454229E+00 4.55260187E-17 9.78714200E-01 -3.22454229E+00 4.55260187E-17 9.78714200E-01 -3.22454229E+00 4.55260187E-17 9.78714200E-01 -3.22454229E+00 4.55260187E-17 9.78714200E-01 -3.22454229E+00 4.55260187E-17 9.78714200E-01 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4.43323465E+00 -5.16787067E+00 9.72308045E-17 4.43323465E+00 -5.16787067E+00 9.72308045E-17 4.43323465E+00 -5.16787067E+00 9.72308045E-17 4.43323465E+00 -5.16787067E+00 9.72308045E-17 -5.34111640E-02 -4.84295472E+00 5.54709325E-17 -5.34111640E-02 -4.84295472E+00 5.54709325E-17 -5.34111640E-02 -4.84295472E+00 5.54709325E-17 -5.34111640E-02 -4.84295472E+00 5.54709325E-17 -5.34111640E-02 -4.84295472E+00 5.54709325E-17 -5.34111640E-02 -4.84295472E+00 5.54709325E-17 3.63038600E+00 2.70454309E+00 -4.76092073E-19 3.63038600E+00 2.70454309E+00 -4.76092073E-19 3.63038600E+00 2.70454309E+00 -4.76092073E-19 3.63038600E+00 2.70454309E+00 -4.76092073E-19 3.63038600E+00 2.70454309E+00 -4.76092073E-19 3.63038600E+00 2.70454309E+00 -4.76092073E-19 Num ILSW I 100 ILSW I N= 100 1 0 0 1 2 0 0 0 0 0 2523 -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 4 52 0 0 0 0 35 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 9.00000000E-01 9.00000000E-01 1.00000000E+00 1.00000000E+00 1.00000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 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 0 ECP-KFirst I N= 120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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= 120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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= 12 0 0 0 0 0 0 0 0 0 0 0 0 ECP-LPSkip I N= 12 1 1 1 1 1 1 1 1 1 1 1 1 ECP-RNFroz R N= 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 ECP-NLP I 0 ECP-CLP1 R 0.000000000000000E+00 ECP-CLP2 R 0.000000000000000E+00 ECP-ZLP R 0.000000000000000E+00 MxBond I 4 NBond I N= 12 3 3 3 2 4 1 1 1 1 1 1 1 IBond I N= 48 2 4 9 0 1 3 10 0 2 5 11 0 1 12 0 0 3 6 7 8 5 0 0 0 5 0 0 0 5 0 0 0 1 0 0 0 2 0 0 0 3 0 0 0 4 0 0 0 RBond R N= 48 1.00000000E+00 2.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 0.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 2.00000000E+00 1.00000000E+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 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 2.001809627686987E+00 SCF Energy R -2.832757934167140E+03 Total Energy R -2.832757934167140E+03 S**2 R 1.080059671208808E+00 S**2 after annihilation R 7.648885737652142E-01 RMS Force R 4.284132303600613E-05 RMS Density R 9.174189634759735E-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 1 IROHF I 0 Alpha Orbital Energies R N= 370 -2.55927626E+02 -1.01334657E+02 -1.01334655E+02 -1.01329798E+02 -2.99668587E+01 -2.58042067E+01 -2.58008269E+01 -2.57959629E+01 -1.43478441E+01 -1.43402723E+01 -1.02295108E+01 -1.02247980E+01 -9.33634420E+00 -9.33634230E+00 -9.33180365E+00 -7.08144201E+00 -7.08144030E+00 -7.07727786E+00 -7.07727760E+00 -7.07603970E+00 -7.07569414E+00 -7.07569341E+00 -7.07304794E+00 -7.07224263E+00 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4.43208604E+00 4.44095852E+00 4.46923914E+00 4.51164591E+00 4.54452531E+00 4.62828108E+00 4.65105965E+00 4.67822838E+00 4.72542670E+00 4.72783555E+00 4.75250283E+00 4.82419340E+00 4.86107865E+00 4.88053277E+00 4.98411759E+00 5.06979284E+00 5.12234250E+00 5.15066931E+00 5.19065205E+00 5.20002788E+00 5.26626411E+00 5.32351023E+00 5.32638119E+00 5.43770407E+00 5.46837022E+00 5.49715226E+00 5.51795970E+00 5.55085579E+00 5.62027201E+00 5.72241070E+00 5.96910806E+00 6.05932707E+00 6.21161402E+00 6.24486788E+00 6.53683170E+00 6.59634245E+00 6.75953771E+00 8.04107887E+00 8.05330406E+00 8.07034252E+00 8.08549111E+00 8.10721732E+00 8.11519108E+00 8.14425521E+00 8.14773370E+00 8.18217157E+00 8.18302711E+00 8.20177573E+00 8.21046500E+00 8.24054108E+00 8.24588696E+00 8.26335257E+00 8.46299366E+00 8.46910533E+00 8.47988919E+00 8.48790188E+00 8.49334643E+00 8.51438430E+00 8.53344585E+00 8.54663295E+00 8.62576816E+00 9.10760227E+00 9.20111851E+00 9.26271254E+00 9.28723660E+00 9.29282853E+00 9.50790662E+00 9.57544048E+00 1.07435436E+01 1.07492183E+01 1.07498956E+01 1.07664958E+01 1.07750518E+01 1.07916455E+01 1.10882669E+01 1.11336668E+01 1.11509079E+01 2.31377807E+01 2.34390965E+01 2.54061730E+01 2.54253357E+01 2.55593862E+01 3.25775185E+01 3.27610696E+01 Beta Orbital Energies R N= 370 -2.55927323E+02 -1.01334685E+02 -1.01334683E+02 -1.01328962E+02 -2.99484570E+01 -2.57865655E+01 -2.57853246E+01 -2.57826531E+01 -1.43490183E+01 -1.43404954E+01 -1.02296279E+01 -1.02251954E+01 -9.33636136E+00 -9.33635925E+00 -9.33113510E+00 -7.08159679E+00 -7.08159473E+00 -7.07730069E+00 -7.07730047E+00 -7.07607177E+00 -7.07562751E+00 -7.07562669E+00 -7.07110426E+00 -7.07095326E+00 -3.44306233E+00 -2.21921374E+00 -2.21300642E+00 -2.20697804E+00 -1.00094076E+00 -9.38977756E-01 -7.60112737E-01 -7.46191849E-01 -7.41779576E-01 -7.37934840E-01 -6.23692401E-01 -6.11167840E-01 -5.24839956E-01 -5.11465507E-01 -4.54201618E-01 -4.13724779E-01 -4.07745985E-01 -3.76111349E-01 -3.57253430E-01 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3.07077411E+00 3.08273858E+00 3.11609922E+00 3.12953030E+00 3.16069030E+00 3.18181420E+00 3.21222640E+00 3.22777180E+00 3.28305115E+00 3.33689801E+00 3.35513275E+00 3.38420194E+00 3.41580651E+00 3.41751114E+00 3.42595417E+00 3.46369869E+00 3.47954184E+00 3.47961668E+00 3.55328776E+00 3.59255188E+00 3.59366771E+00 3.60968445E+00 3.61276976E+00 3.66246415E+00 3.66678180E+00 3.68229848E+00 3.76244604E+00 3.77100891E+00 3.80721879E+00 3.82420870E+00 3.83400752E+00 3.84544919E+00 3.86757992E+00 3.89751592E+00 3.91140559E+00 3.94488199E+00 3.96514050E+00 3.98409808E+00 4.02976410E+00 4.10829998E+00 4.13790273E+00 4.15981536E+00 4.20279866E+00 4.23765430E+00 4.29255378E+00 4.34995001E+00 4.43329330E+00 4.44018164E+00 4.47030532E+00 4.51163877E+00 4.54430539E+00 4.62662813E+00 4.65051103E+00 4.67669023E+00 4.72394965E+00 4.72726230E+00 4.75181568E+00 4.82217956E+00 4.86084139E+00 4.87923392E+00 4.98389233E+00 5.06854231E+00 5.12080188E+00 5.14904797E+00 5.18921084E+00 5.19930847E+00 5.26553597E+00 5.32201940E+00 5.32495014E+00 5.43615500E+00 5.46692262E+00 5.49539941E+00 5.51724166E+00 5.54957064E+00 5.61925951E+00 5.72122426E+00 5.96743283E+00 6.05837905E+00 6.21012907E+00 6.24366794E+00 6.53635956E+00 6.59516355E+00 6.75831764E+00 8.04198481E+00 8.05421019E+00 8.07103993E+00 8.08588834E+00 8.10737827E+00 8.11644285E+00 8.14491253E+00 8.15040328E+00 8.18382531E+00 8.18405614E+00 8.20376150E+00 8.21167741E+00 8.24150085E+00 8.24676847E+00 8.26499635E+00 8.50721110E+00 8.51537103E+00 8.51916710E+00 8.52286520E+00 8.53637880E+00 8.54835616E+00 8.56057505E+00 8.58329795E+00 8.64729846E+00 9.19304580E+00 9.27487507E+00 9.30454200E+00 9.32793228E+00 9.35101483E+00 9.51415368E+00 9.63782508E+00 1.07442352E+01 1.07496878E+01 1.07501967E+01 1.07677498E+01 1.07764957E+01 1.07926307E+01 1.10893393E+01 1.11350037E+01 1.11527197E+01 2.31372881E+01 2.34385315E+01 2.54077009E+01 2.54253453E+01 2.55594104E+01 3.25767607E+01 3.27601754E+01 Alpha MO coefficients R N= 136900 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0.00000000E+00 Total SCF Density R N= 68635 4.56062602E-01 6.09881626E-01 8.28525957E-01 -3.29374021E-02 -9.71190369E-02 2.20196583E-01 -7.49795343E-02 -1.53997619E-01 2.24254941E-01 2.53838361E-01 -7.48528341E-03 -1.98434049E-02 4.16569608E-02 4.26889273E-02 4.56330851E-02 -1.88387268E-03 -3.43656371E-03 1.39541762E-03 2.11118248E-02 8.78528017E-03 2.28937064E-01 1.37236596E-03 2.83987771E-03 -4.37816702E-03 -7.45688917E-03 -1.73717951E-02 5.99636286E-03 2.21429767E-01 -1.59030829E-20 -3.09527298E-20 3.11886970E-20 1.32476570E-19 1.37510882E-19 1.65563223E-18 -2.23525567E-18 1.70114627E-01 -9.20864371E-04 -3.05508507E-03 6.10824007E-03 1.70499451E-02 5.70708526E-03 1.53597507E-01 1.49806279E-02 1.20027448E-18 1.05051092E-01 8.00609427E-03 1.32976967E-02 -1.14472932E-02 -1.16746971E-02 -9.58194173E-03 1.11859941E-02 1.46747479E-01 -1.66707444E-18 1.42525827E-02 9.96475656E-02 -5.01251559E-20 -8.97170721E-20 9.19655966E-20 1.39624064E-19 7.94964816E-20 1.22218350E-18 -1.65100160E-18 1.50195363E-01 9.24966183E-19 -1.28143204E-18 1.32751876E-01 4.31392812E-03 4.86892526E-03 2.80674059E-03 6.39436219E-03 -1.05093553E-02 4.20092073E-02 2.40121839E-03 4.62773070E-19 2.80041284E-02 2.49777991E-03 3.69084069E-19 1.55347693E-02 -1.49121085E-03 -1.44089260E-03 -2.80393401E-03 1.89903566E-03 -9.74146080E-03 2.70948170E-03 3.55018539E-02 -6.00660093E-19 2.28326426E-03 2.32908155E-02 -4.85875298E-19 3.03168815E-03 1.30994847E-02 2.68821816E-20 2.89424475E-20 2.80774759E-20 1.61200064E-20 1.17299185E-20 4.60993254E-19 -6.01965797E-19 7.05199494E-02 3.70322615E-19 -4.84966679E-19 6.25376282E-02 1.89806540E-19 -2.55685014E-19 3.34091532E-02 6.84042009E-04 2.62001617E-03 -7.03626062E-03 -6.79289232E-03 -5.28926681E-04 1.97494991E-03 -1.56871515E-03 -6.56992588E-21 1.09016663E-03 -6.32437133E-04 -1.20989112E-20 1.30769849E-04 -1.92954569E-04 -6.88412764E-21 2.80581141E-04 3.08606780E-21 7.03056742E-21 -1.15147845E-20 -1.87324114E-20 -4.02466671E-21 -1.96372129E-20 1.28739760E-19 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1.40745532E-02 -7.89409445E-04 7.93373884E-03 -2.41814385E-03 -1.13629061E-02 -2.14113925E-03 3.78429629E-03 -2.99387432E-03 -3.43323046E-03 2.86730207E-03 1.58354848E-03 1.58354848E-03 -2.29401791E-03 1.76677644E-03 5.52828999E-04 -1.18986598E-02 7.58978318E-03 4.40677891E-03 -1.24435124E-02 6.28071629E-03 5.70463998E-03 4.06363212E-03 5.45297924E-04 7.15615102E-04 -1.59391931E-03 -1.48320551E-03 -1.36759814E-03 -1.76484532E-03 6.64216407E-03 -3.31646873E-14 9.11242586E-14 -8.62520241E-14 3.83354863E-14 -3.56265628E-14 1.54248308E-14 4.27294300E-14 2.13677960E-13 -8.02534996E-14 9.05628202E-14 -2.69092989E-03 2.69092989E-03 -2.69092989E-03 1.40745532E-02 Mulliken Charges R N= 12 4.21660512E-02 8.56592477E-02 -1.70991758E-02 4.25526074E-02 2.56339146E-01 -3.11808828E-01 -3.66022926E-01 -3.66022926E-01 1.15534221E-01 1.12302582E-01 2.03898069E-01 2.02501933E-01 Optimization MaxStp I 100 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 36 Opt point 1 Results for each geome R N= 24 -2.83271661E+03 0.00000000E+00 -2.83266047E+03 0.00000000E+00 -2.83274852E+03 0.00000000E+00 -2.83275174E+03 0.00000000E+00 -2.83275574E+03 0.00000000E+00 -2.83275675E+03 0.00000000E+00 -2.83275735E+03 0.00000000E+00 -2.83275776E+03 0.00000000E+00 -2.83275791E+03 0.00000000E+00 -2.83275793E+03 0.00000000E+00 -2.83275793E+03 0.00000000E+00 -2.83275793E+03 0.00000000E+00 Opt point 1 Geometries R N= 432 3.47733381E+00 -3.40381087E+00 1.65436123E-24 9.93332710E-01 -4.71863087E+00 -8.27180613E-25 -1.00989657E+00 -3.47415143E+00 0.00000000E+00 3.54269342E+00 -1.04396688E+00 4.13590306E-25 -4.49047633E-01 4.01076564E-01 -1.03397577E-25 -4.22186593E-01 4.59362466E+00 0.00000000E+00 -1.00989657E+00 2.23707142E-01 4.21881626E+00 -1.00989657E+00 2.23707142E-01 -4.21881626E+00 5.13519055E+00 -4.58264962E+00 8.27180613E-25 1.01892607E+00 -6.75502554E+00 0.00000000E+00 -2.68163056E+00 -4.35527017E+00 8.27180613E-25 5.16283070E+00 -7.12285578E-02 -8.27180613E-25 3.18811062E+00 -2.64527166E+00 -1.47978449E-16 1.21288142E+00 -4.58428970E+00 -1.87842208E-16 -9.16521527E-01 -3.57482658E+00 -1.16849668E-16 2.32866685E+00 -4.28487763E-01 -5.28027793E-17 -3.53267106E-01 2.70342682E-01 1.55598527E-17 -2.15743672E-01 4.43107832E+00 1.66344812E-16 -9.16521527E-01 6.70812629E-02 4.19607381E+00 -9.16521527E-01 6.70812629E-02 -4.19607381E+00 5.15669518E+00 -3.19386352E+00 -1.99468051E-16 1.64826068E+00 -6.58200105E+00 -2.68216632E-16 -2.54205566E+00 -4.55841639E+00 -1.27149947E-16 3.46044941E+00 1.09684544E+00 -1.47292647E-17 3.30503123E+00 -3.08641681E+00 3.60063909E-16 1.04292017E+00 -4.68087732E+00 4.55573262E-16 -1.00819496E+00 -3.44818243E+00 2.95097398E-16 2.81488359E+00 -7.66690206E-01 1.34901796E-16 -4.36999827E-01 3.64792611E-01 -4.36141711E-17 -5.86792447E-02 4.47144384E+00 -4.13813789E-16 -1.00819496E+00 1.49511345E-01 4.16455687E+00 -1.00819496E+00 1.49511345E-01 -4.16455687E+00 5.17035728E+00 -3.93669612E+00 4.81027352E-16 1.21574899E+00 -6.72405949E+00 6.47990442E-16 -2.68355460E+00 -4.35804253E+00 3.40832096E-16 4.20109064E+00 5.44132492E-01 4.55871668E-17 3.18899957E+00 -3.12330157E+00 -6.46558033E-18 9.02008783E-01 -4.67614564E+00 -1.41668601E-17 -1.12863779E+00 -3.39536360E+00 -1.23530859E-17 2.74897628E+00 -7.75709847E-01 6.61537695E-19 -4.98172881E-01 3.66481586E-01 6.15010026E-19 4.70758207E-01 4.34833772E+00 1.46909717E-17 -1.12863779E+00 2.07396958E-01 4.13944091E+00 -1.12863779E+00 2.07396958E-01 -4.13944091E+00 5.04876037E+00 -3.98869663E+00 -7.12605344E-18 1.02225427E+00 -6.72502244E+00 -2.06927287E-17 -2.82153676E+00 -4.28224918E+00 -1.71996173E-17 4.18539279E+00 4.88406552E-01 6.43807430E-18 3.04781770E+00 -3.42366816E+00 1.26602040E-16 6.51482726E-01 -4.73649529E+00 1.36589879E-16 -1.24488894E+00 -3.20915313E+00 7.43062730E-17 2.79473121E+00 -9.83895096E-01 5.71366893E-17 -3.69357410E-01 3.83195814E-01 -1.44753139E-17 7.15332115E-01 4.27409193E+00 -1.09160000E-16 -1.24488894E+00 3.13759728E-01 4.03422843E+00 -1.24488894E+00 3.13759728E-01 -4.03422843E+00 4.87600248E+00 -4.35832998E+00 1.71938290E-16 4.97700955E-01 -6.78716102E+00 1.91012527E-16 -3.01217611E+00 -3.97820855E+00 7.62255124E-17 4.36264486E+00 1.45533095E-01 4.32048492E-17 2.85714450E+00 -3.62863991E+00 1.47291145E-16 4.00159602E-01 -4.77258587E+00 1.99263084E-16 -1.39593592E+00 -3.11328033E+00 1.32717185E-16 2.72265614E+00 -1.17183689E+00 4.45977670E-17 -3.57219253E-01 4.04635360E-01 -1.63609827E-17 1.29710676E+00 4.12295304E+00 -1.74849259E-16 -1.39593592E+00 4.45161270E-01 4.01071393E+00 -1.39593592E+00 4.45161270E-01 -4.01071393E+00 4.64058033E+00 -4.63719514E+00 1.86598070E-16 8.71682828E-02 -6.79921352E+00 2.84674474E-16 -3.20277488E+00 -3.77698782E+00 1.63499740E-16 4.34286715E+00 -1.29632471E-01 -1.73218362E-18 2.76957239E+00 -3.73829625E+00 -2.43089456E-17 2.65238967E-01 -4.77346052E+00 -6.98349548E-18 -1.46051735E+00 -3.03563048E+00 7.54001681E-18 2.77214694E+00 -1.27425971E+00 -2.17299065E-17 -2.86028357E-01 3.98673254E-01 2.52379753E-18 1.42318050E+00 4.10244816E+00 -6.14063649E-18 -1.46051735E+00 4.90672146E-01 3.97048041E+00 -1.46051735E+00 4.90672146E-01 -3.97048041E+00 4.50648582E+00 -4.82214180E+00 -3.82249748E-17 -1.53123799E-01 -6.77897655E+00 -6.02138186E-18 -3.29597140E+00 -3.61099123E+00 2.04313198E-17 4.45259268E+00 -3.38094704E-01 -3.31008618E-17 4.57762057E+00 -1.06837729E+00 1.47175156E-16 3.32472119E+00 -3.47162796E+00 1.67591971E-16 8.87668257E-01 -3.24656502E+00 9.69779395E-17 2.99495978E+00 8.13860427E-01 6.22257034E-17 -4.42115823E-01 1.43504614E-01 -1.51223340E-17 -1.51940765E+00 4.08320724E+00 -1.32807835E-16 -1.51940765E+00 -6.04902713E-01 3.93487273E+00 -1.51940765E+00 -6.04902713E-01 -3.93487273E+00 6.60470162E+00 -7.90054389E-01 1.95427877E-16 4.28647685E+00 -5.27829042E+00 2.34140002E-16 -1.59748008E-01 -4.85576324E+00 1.05041548E-16 3.66092421E+00 2.61412087E+00 3.96005005E-17 4.62409054E+00 -9.35685253E-01 1.05704874E-16 3.42780097E+00 -3.37593955E+00 1.23711414E-16 9.91974834E-01 -3.21618613E+00 7.36621272E-17 3.00783418E+00 9.04257239E-01 4.31776124E-17 -4.21962204E-01 1.47583459E-01 -1.06975671E-17 -1.56922331E+00 4.06258220E+00 -9.91938422E-17 -1.56922331E+00 -6.74791349E-01 3.90485124E+00 -1.56922331E+00 -6.74791349E-01 -3.90485124E+00 6.64870068E+00 -6.32925338E-01 1.39940585E-16 4.44481710E+00 -5.15265425E+00 1.73521439E-16 -3.12672331E-02 -4.83877788E+00 8.12072080E-17 3.62914349E+00 2.71944698E+00 2.45631874E-17 4.61993090E+00 -9.50248075E-01 8.81660225E-17 3.41680328E+00 -3.38909733E+00 1.03038485E-16 9.84169934E-01 -3.22158556E+00 6.13021004E-17 3.00917312E+00 8.92197736E-01 3.61444386E-17 -4.20937157E-01 1.52880641E-01 -8.96684060E-18 -1.56671820E+00 4.06456674E+00 -8.26039980E-17 -1.56671820E+00 -6.69783409E-01 3.90351991E+00 -1.56671820E+00 -6.69783409E-01 -3.90351991E+00 6.64702526E+00 -6.59047567E-01 1.16877632E-16 4.43649220E+00 -5.16554175E+00 1.44562858E-16 -4.63329544E-02 -4.84048290E+00 6.74210424E-17 3.63600327E+00 2.70696403E+00 2.07326906E-17 4.61551947E+00 -9.52423596E-01 2.51970372E-16 3.41165662E+00 -3.39211316E+00 2.86100440E-16 9.79811089E-01 -3.22443397E+00 1.65752907E-16 3.00470781E+00 8.89784379E-01 1.07950115E-16 -4.23107580E-01 1.52704205E-01 -2.55274142E-17 -1.56294994E+00 4.06415338E+00 -2.24309659E-16 -1.56294994E+00 -6.67169455E-01 3.90539437E+00 -1.56294994E+00 -6.67169455E-01 -3.90539437E+00 6.64308789E+00 -6.62431664E-01 3.36345980E-16 4.43437945E+00 -5.16725522E+00 4.00032305E-16 -5.19515675E-02 -4.84302086E+00 1.77458788E-16 3.63103937E+00 2.70532005E+00 6.99028320E-17 4.61451682E+00 -9.53330302E-01 5.00996480E-17 3.41047241E+00 -3.39273147E+00 6.80684378E-17 9.78714200E-01 -3.22454229E+00 4.55260187E-17 3.00352877E+00 8.89133025E-01 1.51767947E-17 -4.23369553E-01 1.52911649E-01 -5.35223948E-18 -1.56216141E+00 4.06458483E+00 -6.01688878E-17 -1.56216141E+00 -6.67065130E-01 3.90540267E+00 -1.56216141E+00 -6.67065130E-01 -3.90540267E+00 6.64199455E+00 -6.62912858E-01 6.39215630E-17 4.43323465E+00 -5.16787067E+00 9.72308045E-17 -5.34111640E-02 -4.84295472E+00 5.54709325E-17 3.63038600E+00 2.70454309E+00 -4.76092073E-19 Opt point 1 Gradient at each geome R N= 432 7.42725712E-03 2.77870943E-02 -1.05471187E-15 -3.01332774E-02 1.88322150E-02 2.77555756E-15 -5.06291126E-04 -5.20211628E-02 3.49720253E-15 6.28404227E-02 -3.07719662E-02 5.27355937E-15 -2.63032609E-02 -2.48260837E-03 3.41948692E-14 -2.43617585E-03 1.66735988E-02 5.32907052E-15 -1.49146944E-04 2.99982867E-03 1.15845866E-02 -1.49146944E-04 2.99982867E-03 -1.15845866E-02 -9.01397537E-03 4.23004186E-03 3.81639165E-16 -5.64229959E-04 8.40207090E-03 -2.49800181E-16 1.05657944E-02 8.06010317E-03 1.11022302E-16 -1.15779696E-02 -4.70904388E-03 -3.81639165E-16 -2.95079857E-02 8.92109988E-02 4.19296661E-15 -5.34389033E-02 -1.52214138E-03 2.22441730E-16 3.64968378E-02 -3.70131160E-02 2.77458682E-15 -2.58248596E-01 2.71408495E-02 -9.32332011E-15 3.27181466E-01 -8.00630187E-02 -4.28586833E-14 -6.39886674E-03 1.08557536E-02 -2.88632940E-15 2.16008878E-03 8.51848333E-04 1.08929993E-02 2.16008878E-03 8.51848333E-04 -1.08929993E-02 -3.55885074E-03 -9.17806275E-03 -3.54023998E-16 1.81634582E-03 3.29060405E-03 -7.21598924E-16 5.02207186E-03 5.44592111E-03 -3.88517897E-16 -2.36836965E-02 -9.87148498E-03 8.18796418E-16 1.29071756E-03 4.72751772E-02 6.63968039E-16 -1.93507734E-02 8.32438339E-03 -3.33127361E-15 3.55882866E-03 -2.66222415E-02 2.99887064E-15 4.06642347E-03 -3.84716953E-02 -2.21862525E-15 1.03802841E-02 1.64890270E-03 5.32911280E-15 -2.78426331E-03 8.67230929E-03 8.88135246E-15 3.00808251E-03 5.64952503E-04 5.84887229E-03 3.00808251E-03 5.64952503E-04 -5.84887229E-03 -2.70616269E-03 -5.36299618E-03 7.21861476E-16 3.11091821E-03 1.40893189E-03 1.59591608E-15 3.68068452E-03 4.39297418E-03 4.99439701E-16 -7.26282210E-03 -2.39565075E-03 -1.58204011E-15 2.17662234E-03 3.70982171E-02 2.22050765E-15 -1.70572379E-02 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Optimization Number of geometries I N= 1 12 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 12 1 1 1 1 1 1 1 1 1 1 1 1 Atom Modifiers I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 Atom Modified Types C N= 12 Int Atom Modified Types I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 48 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 36 -3.75379092E-05 1.01025945E-04 6.10661252E-16 -4.21351745E-05 -2.59690853E-05 -1.44330440E-15 2.77786255E-05 7.96682239E-05 -1.38774331E-15 1.02340612E-04 -1.06348465E-04 4.44054109E-16 -1.31299618E-04 -1.36288824E-05 -4.44089382E-14 7.50541136E-06 -3.19471516E-05 -1.19904213E-14 9.99527696E-06 7.75961428E-06 -1.52461144E-05 9.99527710E-06 7.75961425E-06 1.52461150E-05 2.37738056E-05 -2.10827439E-05 2.98365786E-16 2.37108878E-05 -7.04919405E-06 3.01841046E-16 -9.66062078E-06 -2.52147616E-05 5.27344633E-16 1.55334260E-05 3.50268871E-05 -6.66117927E-16 Nonadiabatic coupling R N= 36 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 3.01875976E+00 -1.68136091E+00 -6.56151360E-14 Quadrupole Moment R N= 6 7.82165578E+00 3.43195359E+00 -1.12536094E+01 -2.72173470E-01 1.15780156E-13 2.35965777E-14 Anisotropic Hyperfine tensors R N= 72 1.28057474E-02 4.39420672E-03 -1.15104819E-02 -3.11450375E-18 1.69952480E-18 -1.29526546E-03 1.85169008E-02 -7.74425361E-03 1.43449666E-02 -9.99031850E-19 1.28003513E-18 -3.28618674E-02 -6.87451921E-03 -8.03286233E-03 1.44311329E-02 2.94949318E-17 -1.45610862E-17 -7.55661369E-03 6.36438416E-03 -5.57841428E-03 3.17055908E-02 -1.17368176E-17 3.42718406E-18 -3.80699750E-02 -1.10285122E+00 -7.19512969E-01 4.45505742E-01 -2.44197146E-13 -1.84783729E-13 6.57345474E-01 8.78978729E-03 1.14778627E-01 -5.74361340E-01 -8.01611187E-18 3.73157983E-15 5.65571553E-01 -3.07269518E-01 -2.27041086E-01 -5.76896841E-02 1.72560019E-01 3.60363324E-01 3.64959202E-01 -3.07269518E-01 -2.27041086E-01 -5.76896841E-02 -1.72560019E-01 -3.60363324E-01 3.64959202E-01 4.24186704E-03 -2.23836966E-03 -2.39282272E-03 1.62823477E-19 1.76919877E-19 -1.84904432E-03 2.42219005E-03 -2.54745733E-03 -7.93559098E-05 2.31667215E-19 -6.88978059E-20 -2.34283414E-03 -8.47213387E-03 -2.37023971E-03 1.38423568E-02 -8.52437457E-19 3.33127556E-18 -5.37022293E-03 1.34256046E-02 6.64097694E-03 -7.03944534E-03 9.58490365E-21 1.52867956E-19 -6.38615926E-03 Isotropic Hyperfine splittings R N= 12 -4.08833239E-03 -6.95735599E-03 -7.19788930E-03 -2.34846698E-02 1.53208357E-01 2.15130927E-02 8.41710626E-03 8.41710626E-03 -1.80291605E-03 4.44246087E-05 -5.61622293E-04 4.19355258E-03 QEq coupling tensors R N= 72 1.89677649E-01 6.22016762E-02 1.44419983E-01 1.96892056E-17 1.07444274E-17 -3.34097632E-01 1.11450689E-01 -1.29205768E-02 2.07559905E-01 -1.52685213E-17 3.72067521E-17 -3.19010594E-01 3.63435536E-02 -2.64943272E-01 3.71100480E-01 1.19443100E-15 -2.20794558E-16 -4.07444034E-01 3.80773725E-01 9.69529975E-02 -8.72532231E-02 3.33352129E-16 -2.42257240E-17 -2.93520502E-01 -9.99186263E-02 -2.99873603E-01 4.23502905E-01 -4.15156770E-12 -3.94892505E-12 -3.23584279E-01 7.68115330E-01 6.54794272E-01 -1.53604182E+00 -4.18855324E-16 -8.63167257E-13 7.67926489E-01 3.58048181E-01 -6.66287975E-01 1.13278222E+00 9.45787194E-01 3.54222531E-01 -1.49083040E+00 3.58048181E-01 -6.66287975E-01 1.13278222E+00 -9.45787194E-01 -3.54222531E-01 -1.49083040E+00 -2.81441207E-01 -6.03408269E-02 1.26531995E-01 -4.17156565E-17 -7.81652649E-18 1.54909212E-01 2.99425752E-02 1.83341169E-01 -1.84575498E-01 -2.46625144E-17 5.25338304E-17 1.54632923E-01 1.63370002E-02 -2.49004414E-01 -2.07068807E-01 2.17922000E-17 1.36072623E-17 1.90731807E-01 1.16173229E-01 -1.68517133E-01 -3.04402630E-01 4.24528468E-17 3.41100269E-19 1.88229401E-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 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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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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