FUZHUD Freq RM062X def2TZVPP Number of atoms I 12 Info1-9 I N= 9 28 24 1002 0 0 100 6 18 -5502 Full Title C N= 1 FUZHUD Route C N= 4 # pop=(savenbos) def2tzvpp m062x freq opt Charge I 0 Multiplicity I 1 Number of electrons I 68 Number of alpha electrons I 34 Number of beta electrons I 34 Number of basis functions I 320 Number of independent functions I 320 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 12 6 6 6 6 6 1 1 1 1 1 7 26 Nuclear charges R N= 12 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 7.00000000E+00 2.60000000E+01 Current cartesian coordinates R N= 36 -1.34146882E+00 1.84637343E+00 -1.93306695E+00 1.34146882E+00 1.84637343E+00 -1.93306695E+00 2.17054215E+00 -7.05251896E-01 -1.93306695E+00 -6.66133815E-16 -2.28224308E+00 -1.93306695E+00 -2.17054215E+00 -7.05251896E-01 -1.93306695E+00 8.88178420E-16 -4.31718430E+00 -1.90163639E+00 -4.10588626E+00 -1.33408332E+00 -1.90163639E+00 -2.53757726E+00 3.49267547E+00 -1.90163639E+00 2.53757726E+00 3.49267547E+00 -1.90163639E+00 4.10588626E+00 -1.33408332E+00 -1.90163639E+00 0.00000000E+00 0.00000000E+00 4.17176847E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 Number of symbols in /Mol/ I 0 Int Atom Types I N= 12 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 Atom Types C N= 12 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 12 12 12 1 1 1 1 1 14 56 Real atomic weights R N= 12 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 1.40030740E+01 5.59349393E+01 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 0 0 0 1 1 1 1 1 2 0 Nuclear ZEff R N= 12 -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 -4.55000000E+00 -2.52200000E+01 Nuclear ZNuc R N= 12 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 7.00000000E+00 2.60000000E+01 Nuclear QMom 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 2.04400000E+00 0.00000000E+00 Nuclear GFac R N= 12 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 4.03761000E-01 0.00000000E+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 81 16 30 35 Redundant internal coordinate indices I N= 324 1 2 0 0 1 5 0 0 1 8 0 0 1 12 0 0 2 3 0 0 2 9 0 0 2 12 0 0 3 4 0 0 3 10 0 0 3 12 0 0 4 5 0 0 4 6 0 0 4 12 0 0 5 7 0 0 5 12 0 0 11 12 0 0 2 1 5 0 2 1 8 0 5 1 8 0 8 1 12 0 1 2 3 0 1 2 9 0 3 2 9 0 9 2 12 0 2 3 4 0 2 3 10 0 4 3 10 0 10 3 12 0 3 4 5 0 3 4 6 0 5 4 6 0 6 4 12 0 1 5 4 0 1 5 7 0 4 5 7 0 7 5 12 0 1 12 3 0 1 12 4 0 1 12 11 0 2 12 4 0 2 12 5 0 2 12 11 0 3 12 5 0 3 12 11 0 4 12 11 0 5 12 11 0 5 1 2 3 5 1 2 9 8 1 2 3 8 1 2 9 2 1 5 4 2 1 5 7 8 1 5 4 8 1 5 7 8 1 12 3 8 1 12 4 8 1 12 11 1 2 3 4 1 2 3 10 9 2 3 4 9 2 3 10 9 2 12 4 9 2 12 5 9 2 12 11 2 3 4 5 2 3 4 6 10 3 4 5 10 3 4 6 10 3 12 1 10 3 12 5 10 3 12 11 3 4 5 1 3 4 5 7 6 4 5 1 6 4 5 7 6 4 12 1 6 4 12 2 6 4 12 11 7 5 12 2 7 5 12 3 7 5 12 11 Redundant internal coordinates R N= 81 2.68293764E+00 2.68293764E+00 2.03518394E+00 4.09998489E+00 2.68293764E+00 2.03518394E+00 4.09998489E+00 2.68293764E+00 2.03518394E+00 4.09998489E+00 2.68293764E+00 2.03518394E+00 4.09998489E+00 2.03518394E+00 4.09998489E+00 2.69877573E+00 1.88495559E+00 2.19902821E+00 2.19902821E+00 2.14569596E+00 1.88495559E+00 2.19902821E+00 2.19902821E+00 2.14569596E+00 1.88495559E+00 2.19902821E+00 2.19902821E+00 2.14569596E+00 1.88495559E+00 2.19902821E+00 2.19902821E+00 2.14569596E+00 1.88495559E+00 2.19902821E+00 2.19902821E+00 2.14569596E+00 1.11579218E+00 1.11579218E+00 2.55124881E+00 1.11579218E+00 1.11579218E+00 2.55124881E+00 1.11579218E+00 2.55124881E+00 2.55124881E+00 2.55124881E+00 0.00000000E+00 -3.12250336E+00 3.12250336E+00 2.10734243E-08 0.00000000E+00 3.12250336E+00 -3.12250336E+00 -2.10734243E-08 -2.76876792E+00 2.76876792E+00 0.00000000E+00 0.00000000E+00 -3.12250336E+00 3.12250336E+00 -0.00000000E+00 -2.76876792E+00 2.76876792E+00 1.49011612E-08 0.00000000E+00 -3.12250336E+00 3.12250336E+00 -0.00000000E+00 2.76876792E+00 -2.76876792E+00 -1.49011612E-08 0.00000000E+00 -3.12250336E+00 3.12250336E+00 -0.00000000E+00 -2.76876792E+00 2.76876792E+00 -0.00000000E+00 -2.76876792E+00 2.76876792E+00 1.49011612E-08 ZRed-IntVec I N= 81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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= 81 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 81 2.68293764E+00 2.68293764E+00 2.03518394E+00 4.09998489E+00 2.68293764E+00 2.03518394E+00 4.09998489E+00 2.68293764E+00 2.03518394E+00 4.09998489E+00 2.68293764E+00 2.03518394E+00 4.09998489E+00 2.03518394E+00 4.09998489E+00 2.69877573E+00 1.88495559E+00 2.19902821E+00 2.19902821E+00 2.14569596E+00 1.88495559E+00 2.19902821E+00 2.19902821E+00 2.14569596E+00 1.88495559E+00 2.19902821E+00 2.19902821E+00 2.14569596E+00 1.88495559E+00 2.19902821E+00 2.19902821E+00 2.14569596E+00 1.88495559E+00 2.19902821E+00 2.19902821E+00 2.14569596E+00 1.11579218E+00 1.11579218E+00 2.55124881E+00 1.11579218E+00 1.11579218E+00 2.55124881E+00 1.11579218E+00 2.55124881E+00 2.55124881E+00 2.55124881E+00 0.00000000E+00 -3.12250336E+00 3.12250336E+00 0.00000000E+00 0.00000000E+00 3.12250336E+00 -3.12250336E+00 0.00000000E+00 -2.76876792E+00 2.76876792E+00 0.00000000E+00 0.00000000E+00 -3.12250336E+00 3.12250336E+00 -0.00000000E+00 -2.76876792E+00 2.76876792E+00 0.00000000E+00 0.00000000E+00 -3.12250336E+00 3.12250336E+00 -2.10734243E-08 2.76876792E+00 -2.76876792E+00 -0.00000000E+00 0.00000000E+00 -3.12250336E+00 3.12250336E+00 0.00000000E+00 -2.76876792E+00 2.76876792E+00 -2.10734243E-08 -2.76876792E+00 2.76876792E+00 0.00000000E+00 ZRed-Constraint2 R N= 81 2.69825070E+00 2.69825070E+00 1.98797267E+00 3.90545107E+00 2.69825070E+00 1.98797268E+00 3.90545107E+00 2.69825070E+00 1.98797265E+00 3.90545108E+00 2.69825070E+00 1.98797265E+00 3.90545108E+00 1.98797268E+00 3.90545107E+00 2.77172956E+00 1.88495558E+00 2.19789139E+00 2.19789139E+00 2.25707566E+00 1.88495560E+00 2.19789138E+00 2.19789139E+00 2.25707566E+00 1.88495559E+00 2.19789139E+00 2.19789139E+00 2.25707566E+00 1.88495559E+00 2.19789139E+00 2.19789139E+00 2.25707566E+00 1.88495560E+00 2.19789138E+00 2.19789139E+00 2.25707566E+00 1.18622487E+00 1.18622487E+00 2.51336825E+00 1.18622486E+00 1.18622486E+00 2.51336825E+00 1.18622486E+00 2.51336825E+00 2.51336825E+00 2.51336825E+00 0.00000000E+00 3.06987530E+00 -3.06987530E+00 0.00000000E+00 0.00000000E+00 -3.06987530E+00 3.06987530E+00 -0.00000000E+00 -2.75971171E+00 2.75971171E+00 0.00000000E+00 0.00000000E+00 3.06987530E+00 -3.06987530E+00 -2.10734243E-08 -2.75971172E+00 2.75971171E+00 -1.49011612E-08 0.00000000E+00 3.06987530E+00 -3.06987530E+00 2.10734243E-08 2.75971171E+00 -2.75971172E+00 -0.00000000E+00 0.00000000E+00 3.06987530E+00 -3.06987530E+00 2.10734243E-08 -2.75971171E+00 2.75971172E+00 0.00000000E+00 -2.75971171E+00 2.75971172E+00 1.49011612E-08 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 -8.09016993E-01 -5.87785254E-01 -0.00000000E+00 -5.87785254E-01 8.09016993E-01 -0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.00000000E+00 7.83686841E-17 -3.05690971E-09 -6.74330282E-02 Number of contracted shells I 114 Number of primitive shells I 199 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= 114 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 1 1 1 -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 0 0 0 1 1 -2 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 Number of primitives per shell I N= 114 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 6 2 1 1 1 4 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 3 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 Shell to atom map I N= 114 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 Primitive exponents R N= 199 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 1.35753497E+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 1.35753497E+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 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 3.40613410E+01 5.12357460E+00 1.16466260E+00 3.27230410E-01 1.03072410E-01 1.40700000E+00 3.88000000E-01 1.05700000E+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 Contraction coefficients R N= 199 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 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 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 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 2.54393072E-02 1.90085949E-01 8.52441130E-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 Coordinates of each shell R N= 342 -1.34146882E+00 1.84637343E+00 -1.93306695E+00 -1.34146882E+00 1.84637343E+00 -1.93306695E+00 -1.34146882E+00 1.84637343E+00 -1.93306695E+00 -1.34146882E+00 1.84637343E+00 -1.93306695E+00 -1.34146882E+00 1.84637343E+00 -1.93306695E+00 -1.34146882E+00 1.84637343E+00 -1.93306695E+00 -1.34146882E+00 1.84637343E+00 -1.93306695E+00 -1.34146882E+00 1.84637343E+00 -1.93306695E+00 -1.34146882E+00 1.84637343E+00 -1.93306695E+00 -1.34146882E+00 1.84637343E+00 -1.93306695E+00 -1.34146882E+00 1.84637343E+00 -1.93306695E+00 1.34146882E+00 1.84637343E+00 -1.93306695E+00 1.34146882E+00 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3.49267547E+00 -1.90163639E+00 2.53757726E+00 3.49267547E+00 -1.90163639E+00 2.53757726E+00 3.49267547E+00 -1.90163639E+00 2.53757726E+00 3.49267547E+00 -1.90163639E+00 4.10588626E+00 -1.33408332E+00 -1.90163639E+00 4.10588626E+00 -1.33408332E+00 -1.90163639E+00 4.10588626E+00 -1.33408332E+00 -1.90163639E+00 4.10588626E+00 -1.33408332E+00 -1.90163639E+00 4.10588626E+00 -1.33408332E+00 -1.90163639E+00 4.10588626E+00 -1.33408332E+00 -1.90163639E+00 0.00000000E+00 0.00000000E+00 4.17176847E+00 0.00000000E+00 0.00000000E+00 4.17176847E+00 0.00000000E+00 0.00000000E+00 4.17176847E+00 0.00000000E+00 0.00000000E+00 4.17176847E+00 0.00000000E+00 0.00000000E+00 4.17176847E+00 0.00000000E+00 0.00000000E+00 4.17176847E+00 0.00000000E+00 0.00000000E+00 4.17176847E+00 0.00000000E+00 0.00000000E+00 4.17176847E+00 0.00000000E+00 0.00000000E+00 4.17176847E+00 0.00000000E+00 0.00000000E+00 4.17176847E+00 0.00000000E+00 0.00000000E+00 4.17176847E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 0.00000000E+00 0.00000000E+00 1.47299274E+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 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 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 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 6 NBond I N= 12 4 4 4 4 4 1 1 1 1 1 1 6 IBond I N= 72 2 5 8 12 0 0 1 3 9 12 0 0 2 4 10 12 0 0 3 5 6 12 0 0 1 4 7 12 0 0 4 0 0 0 0 0 5 0 0 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 3 0 0 0 0 0 12 0 0 0 0 0 1 2 3 4 5 11 RBond R N= 72 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+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 0.00000000E+00 1.00000000E+00 0.00000000E+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 0.00000000E+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 3.00000000E+00 0.00000000E+00 0.00000000E+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 3.00000000E+00 Virial Ratio R 2.002086444097031E+00 SCF Energy R -1.511808218764026E+03 Total Energy R -1.511808218764026E+03 RMS Force R 1.095119998043715E-04 RMS Density R 3.104207518205489E-09 NImag I 0 Job Status I 1 Nuclear derivative order I 2 Thermal Energy R -1.511713525237758E+03 Thermal Enthalpy R -1.511712581052945E+03 Thermal Free Energy R -1.511747756673923E+03 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= 320 -2.55781220E+02 -3.13943516E+01 -2.64644376E+01 -2.64183953E+01 -2.64183953E+01 -1.44513855E+01 -1.04010402E+01 -1.04010402E+01 -1.04010402E+01 -1.04010402E+01 -1.04008333E+01 -4.95602733E+00 -2.46872467E+00 -2.43279157E+00 -2.43279157E+00 -8.92756458E-01 -7.62399640E-01 -7.52915378E-01 -7.52915378E-01 -7.46259069E-01 -7.46259069E-01 -6.19658886E-01 -6.18892650E-01 -6.18892650E-01 -6.18892650E-01 -6.18892650E-01 -6.17572989E-01 -4.06432041E-01 -4.06432041E-01 -3.38111578E-01 -3.38111578E-01 -3.31076255E-01 -3.31076255E-01 -1.64220136E-01 4.99923369E-03 2.17780915E-02 2.17780915E-02 7.18236799E-02 7.18236799E-02 1.23723650E-01 1.23723650E-01 2.43189414E-01 4.11793859E-01 4.63438461E-01 4.63438461E-01 4.63438461E-01 4.63438462E-01 4.63633938E-01 4.94946099E-01 4.94946099E-01 4.98778446E-01 4.98778446E-01 5.05146798E-01 7.89716726E-01 7.89716726E-01 8.48560921E-01 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-2.03348910E+01 -9.97651568E+00 -1.22963872E+00 -7.50391056E-02 5.34357424E-02 -1.79838089E-02 4.40879193E-03 -3.36479134E-02 -1.43423676E-01 -2.69911652E-01 -1.23919858E-01 1.85891633E+00 1.78250444E+00 5.58236096E-02 1.30662831E-01 -1.57011703E-02 -7.91656248E-03 -3.47498782E-02 -1.15421254E-02 -4.60101723E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.66645890E-02 0.00000000E+00 0.00000000E+00 5.92260020E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.70642980E-02 0.00000000E+00 0.00000000E+00 1.35340139E-01 7.48808853E-02 -4.86264870E+00 -5.68961535E+00 -6.57952343E-02 -7.80864540E-02 -5.52903540E-02 -1.63814105E+00 -2.84578288E-02 2.22096487E-01 2.30961171E-03 3.48525908E-02 -3.19146570E-03 -1.55533830E-01 2.23381972E-02 -1.21159817E-01 7.86793088E+00 9.20599102E+00 9.91275288E-02 -1.01389690E-01 8.94616721E-02 1.34201104E+00 -2.15848926E+00 -3.59359665E-01 -3.73703025E-03 -2.63204418E-02 4.51982127E-02 -9.61251933E-02 -1.60502786E-01 1.21159817E-01 -7.86793088E+00 -9.20599102E+00 9.91275288E-02 1.01389690E-01 -8.94616721E-02 1.34201104E+00 2.15848926E+00 3.59359665E-01 3.73703025E-03 -2.63204418E-02 -4.51982127E-02 9.61251933E-02 -1.60502786E-01 -7.48808853E-02 4.86264870E+00 5.68961535E+00 -6.57952343E-02 7.80864540E-02 5.52903540E-02 -1.63814105E+00 2.84578288E-02 -2.22096487E-01 -2.30961171E-03 3.48525908E-02 3.19146570E-03 1.55533830E-01 2.23381972E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.68883912E-14 0.00000000E+00 0.00000000E+00 6.42534061E-14 0.00000000E+00 0.00000000E+00 1.09209362E-12 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.77454391E-14 0.00000000E+00 0.00000000E+00 6.66471813E-02 0.00000000E+00 -2.74235696E-13 0.00000000E+00 0.00000000E+00 -2.05844015E-01 0.00000000E+00 -3.27616181E-14 0.00000000E+00 0.00000000E+00 3.14682949E-02 -4.73118749E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.58725271E-15 0.00000000E+00 0.00000000E+00 -1.26983016E-14 0.00000000E+00 0.00000000E+00 1.99617301E-13 0.00000000E+00 0.00000000E+00 -8.67294000E-13 0.00000000E+00 0.00000000E+00 -2.09674356E-12 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.87934864E-14 0.00000000E+00 0.00000000E+00 3.96418174E-02 0.00000000E+00 2.08252146E-14 0.00000000E+00 0.00000000E+00 -1.72920147E-01 0.00000000E+00 -5.41582564E-13 0.00000000E+00 0.00000000E+00 8.25250755E-01 0.00000000E+00 -4.24123274E-13 0.00000000E+00 0.00000000E+00 1.18962856E+00 0.00000000E+00 -2.79838822E-14 0.00000000E+00 0.00000000E+00 2.28953611E-02 3.71160105E-05 0.00000000E+00 0.00000000E+00 2.40251866E-13 0.00000000E+00 0.00000000E+00 -9.35357147E-02 -4.65474614E-03 0.00000000E+00 0.00000000E+00 -7.46660135E-14 0.00000000E+00 0.00000000E+00 8.06593967E-03 -1.09229196E-03 0.00000000E+00 0.00000000E+00 -5.53645950E-14 Total SCF Density R N= 51360 4.55129673E-01 6.08655937E-01 8.26962609E-01 -2.42899593E-02 -8.28390167E-02 1.96717648E-01 -9.75193190E-02 -1.88998503E-01 2.31085846E-01 2.98395079E-01 1.73976411E-02 7.42527236E-03 6.01485669E-02 6.76955459E-02 6.92349519E-02 5.79120597E-04 9.84897654E-04 -1.37595206E-03 -6.73588597E-03 -1.34158102E-02 2.18464161E-01 -7.97091120E-04 -1.35559532E-03 1.89383554E-03 9.27115167E-03 1.84652786E-02 -2.82011954E-03 2.20296786E-01 2.92058676E-03 6.13743043E-03 -1.12133258E-02 -2.12046331E-02 1.77233691E-02 -3.85313208E-03 5.30338133E-03 1.77542324E-01 -7.87999740E-03 -1.20814702E-02 5.44315252E-03 7.04010250E-03 -3.82011461E-03 1.52544046E-01 -5.36078659E-03 4.92064236E-03 1.10234088E-01 1.08458859E-02 1.66287171E-02 -7.49185672E-03 -9.68986979E-03 5.25793669E-03 -5.36078659E-03 1.56027696E-01 -6.77268318E-03 -8.48618820E-03 1.15748747E-01 -6.21267172E-04 2.37399032E-04 -6.66858261E-03 -1.27117993E-02 2.03112720E-02 -3.40708047E-03 4.68944396E-03 1.64074625E-01 5.83628394E-03 -8.03295570E-03 1.52626154E-01 2.51471647E-03 3.10351910E-03 4.71476261E-04 -1.80681287E-03 1.15265321E-02 6.13063266E-02 -1.53466730E-02 8.39348870E-03 4.56638594E-02 -1.36193114E-02 8.79416313E-03 2.60859012E-02 -3.46121029E-03 -4.27162758E-03 -6.48931402E-04 2.48686457E-03 -1.58649104E-02 -1.53466730E-02 7.12791993E-02 -1.15526461E-02 -1.36193114E-02 5.45142244E-02 -1.21041271E-02 -1.65756398E-02 3.68574050E-02 5.24348888E-03 8.13879329E-03 -6.31960325E-03 -1.01768980E-02 1.70377138E-02 -8.04383522E-03 1.10713894E-02 9.50775107E-02 -8.30614463E-04 1.14324273E-03 8.95659045E-02 3.99399966E-03 -5.49726892E-03 5.70732467E-02 7.63372732E-04 2.59997689E-03 -6.23944786E-03 -7.03937778E-03 -1.55912655E-03 -4.01983552E-04 5.53282894E-04 2.42054523E-03 -2.66469325E-04 3.66763561E-04 2.18949231E-03 -8.54900135E-06 1.17666909E-05 1.35349523E-03 2.39265745E-04 9.13598686E-05 1.33615161E-04 -5.27278555E-05 -3.57386319E-04 -5.55313250E-05 4.65319164E-04 -2.91544145E-04 2.62437385E-03 1.80358110E-04 -4.06444454E-04 2.32010900E-03 -2.86617668E-05 -4.03184099E-04 1.07721420E-03 2.66677454E-05 2.64129432E-04 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7.05297782E-03 5.76976527E-04 -7.94140061E-04 4.46481722E-03 3.46721302E-04 7.28380940E-05 -1.00253036E-04 3.00507061E-05 9.24865634E-05 7.82389377E-04 -1.22443091E-03 -2.20509027E-03 2.09455662E-03 2.73314340E-03 1.35978249E-03 3.06844687E-03 -2.06315003E-03 6.50009706E-03 2.47515828E-03 -2.54136854E-03 6.11959806E-03 1.07680454E-03 -1.96665265E-03 3.10698320E-03 2.02760232E-05 5.44231782E-04 1.59008206E-04 1.11761877E-04 1.18837157E-04 1.90703089E-04 1.31835934E-03 1.68528457E-03 3.03504638E-03 -2.88290986E-03 -3.76184916E-03 -1.87158003E-03 -2.06315003E-03 4.40916303E-03 -8.94661608E-03 -2.54136854E-03 4.12663967E-03 -8.42290414E-03 -1.96665265E-03 2.35481290E-03 -4.27639551E-03 -2.79075518E-05 1.59008206E-04 4.40901985E-04 -1.46887063E-05 -2.08774096E-04 -2.62480283E-04 1.24396216E-04 1.23752178E-03 1.13001410E-03 1.52795585E-03 -7.84060157E-05 -8.52989772E-04 1.53298606E-03 5.61782504E-03 3.36672465E-03 3.48234626E-04 4.22568970E-03 2.35655205E-03 3.52584525E-04 2.34439556E-03 1.64865081E-05 1.48234531E-04 5.82917466E-06 -5.88683520E-05 -6.30810699E-05 4.40772702E-04 5.06389535E-05 1.12210535E-04 -7.31060754E-05 -1.10106495E-04 4.96918663E-04 3.47782578E-03 4.70256455E-03 -2.41308904E-04 -2.62523258E-03 4.71804594E-03 -6.68667505E-04 -2.68594102E-03 1.07175598E-03 -2.18394959E-04 -2.35488119E-03 1.08514359E-03 1.96758625E-03 -3.76195250E-03 4.56218976E-04 1.79403549E-05 5.19909040E-05 -2.47363308E-05 5.06389535E-05 5.80169782E-04 3.45348518E-04 1.15968309E-04 -9.11468841E-05 2.72800183E-04 1.24787314E-03 8.01902796E-05 1.98055095E-04 -3.46468343E-04 -1.36618377E-04 -1.34703852E-04 -4.10273436E-04 5.64692939E-04 -2.85655033E-03 -3.51099040E-04 4.83246372E-04 -2.55540257E-03 -2.38955017E-04 3.28893365E-04 -1.26866087E-03 -1.39848039E-05 -5.89543269E-05 8.11436697E-05 -3.43018201E-06 -1.05570147E-05 -5.89966843E-05 -1.25606578E-04 1.72882623E-04 -3.46673782E-06 -1.06695219E-05 6.34320311E-05 4.89770530E-04 7.66781937E-04 -4.75911394E-04 -5.05691117E-04 1.60371491E-04 -2.06606928E-03 1.46759764E-04 7.45152031E-04 -1.42918315E-03 6.77049131E-05 6.91122553E-04 -5.06468839E-04 2.98930011E-05 4.68066111E-04 3.13968459E-05 2.09728474E-05 1.52546255E-06 -9.30424928E-05 -4.66281565E-06 5.89003744E-05 3.25705954E-05 9.03969514E-06 -5.38188667E-05 3.10328695E-05 -5.00158823E-06 3.08231527E-05 -6.74111303E-04 -1.05538480E-03 6.55035838E-04 6.96024111E-04 -2.20732421E-04 1.46759764E-04 -2.16143955E-03 -1.02561378E-03 6.77049131E-05 -1.47318047E-03 -9.51248587E-04 2.98930011E-05 -5.25894489E-04 -6.44237733E-04 -4.32140510E-05 1.52546255E-06 1.99815418E-05 -4.60335547E-05 6.29848915E-05 -8.10694105E-05 9.03969514E-06 2.66962454E-05 -4.74736207E-05 -3.21943721E-06 6.88409561E-06 -1.09884829E-05 3.79639018E-05 3.26071174E-05 7.42062550E-05 -1.14924928E-04 -1.56645757E-04 1.42212547E-05 2.35665602E-04 5.72728407E-04 -1.66153043E-05 9.32516911E-05 3.75126316E-04 -1.64999271E-05 -6.02126269E-05 1.02993878E-04 2.03432135E-05 3.47156356E-06 8.12324905E-05 6.27303870E-05 2.32548885E-05 -1.79653424E-05 7.29282113E-06 1.66491238E-04 1.44064440E-04 -1.00907378E-05 8.03340967E-06 2.28047254E-06 3.62482123E-06 -5.12479813E-07 3.59247767E-05 1.00354388E-04 2.28383369E-04 -3.53702558E-04 -4.82106068E-04 4.37685214E-05 -7.26224894E-04 7.08079212E-04 -5.11366484E-05 -5.27642504E-04 5.62648250E-04 -5.07815540E-05 -2.17867514E-04 2.93332074E-04 6.26099733E-05 1.06843740E-05 -3.23994145E-05 -1.21166441E-05 -1.79653424E-05 -2.61994564E-05 2.24449955E-05 -9.14752544E-05 4.63836694E-06 8.03340967E-06 1.20233419E-05 7.01857280E-06 3.91266687E-06 -6.83987849E-06 -8.60969519E-06 1.22243191E-05 3.85079710E-04 -6.39526291E-05 2.23674515E-03 2.52775971E-03 9.08084132E-04 -1.43436576E-04 3.63977846E-04 -3.57981487E-04 -5.73354551E-05 1.63935333E-04 -2.94016084E-04 8.83539953E-05 2.65690171E-05 -2.05513905E-04 -7.09359303E-05 -7.32560377E-06 1.50711450E-07 2.62231819E-05 -3.26401009E-06 -7.68928395E-05 1.35062425E-06 -2.49084990E-05 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1.72531402E-04 6.45414847E-04 1.16473987E-05 -4.05266137E-04 -7.37062336E-04 -1.11139741E-03 -5.37363390E-04 2.16066884E-04 -6.81067548E-04 7.23627255E-05 -3.35348865E-03 -3.72736047E-03 5.84682399E-03 1.03568349E-03 6.14052957E-04 3.47768410E-04 -7.38621184E-05 -1.14196217E-03 -3.35452964E-03 3.74237600E-04 -1.13840769E-03 -3.63545805E-04 -7.87707013E-04 -1.28451276E-05 -4.05867299E-04 6.80063147E-03 -9.20419940E-04 1.54417458E-02 -3.51799564E-03 -3.53820796E-03 -6.78999981E-04 -2.44700657E-03 -3.16222201E-02 -2.75257367E-04 2.56201012E-03 1.85869651E-02 -4.60999433E-04 -4.32316960E-04 6.39127456E-03 6.37474833E-04 -2.46122340E-03 4.75620970E-04 1.08446703E-03 1.46700748E-04 6.13739260E-03 -5.16456790E-04 -5.62759494E-03 -1.25722644E-03 3.96350065E-03 3.85195511E-04 -4.33539555E-03 6.35961192E-04 2.91834669E-03 -5.07678486E-03 2.16029679E-03 -5.20702602E-04 -5.59121120E-03 7.56964242E-03 -1.98285936E-03 -1.33641345E-03 -7.42802875E-03 -1.36671712E-03 8.80709290E-03 6.53724868E-05 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-2.17867489E-03 1.71659017E-03 4.64648399E-04 -3.41338866E-04 2.18037114E-03 -4.63256972E-04 -1.71966618E-03 3.42569404E-04 2.07285294E-03 8.33428838E-04 -2.90098280E-03 1.58232286E-03 8.55384857E-07 -1.06087110E-03 1.06002150E-03 -4.46804034E-07 -8.83861538E-04 1.49454242E-06 1.64547811E-03 8.84506820E-04 2.36126002E-03 2.56849123E-04 -2.36183175E-03 -2.55523332E-04 -1.64697499E-03 -6.70792961E-07 3.51344149E-04 2.12065315E-04 9.17458767E-05 -4.75329579E-05 -1.34279319E-04 -1.19256648E-04 1.77116482E-04 1.92139153E-04 -9.22350025E-04 -1.11125965E-03 -1.50458308E-04 -4.34207456E-04 -2.78173412E-04 -2.77566267E-04 -1.21532223E-04 3.75113102E-04 5.84820666E-03 -1.50587035E-03 3.51218273E-04 9.16876610E-05 2.12608539E-04 -4.69220729E-05 3.73830980E-04 5.84883412E-03 -1.50769241E-03 -1.34075647E-04 -1.19685058E-04 1.77245057E-04 1.91635646E-04 -1.11176709E-03 -9.20438065E-04 -1.50733898E-04 3.01882692E-03 3.01793439E-03 1.05232206E-02 Mulliken Charges R N= 12 -1.96274587E-01 -1.96274587E-01 -1.96274587E-01 -1.96274587E-01 -1.96274587E-01 1.51401329E-01 1.51401329E-01 1.51401329E-01 1.51401329E-01 1.51401329E-01 -3.16194934E-01 5.40561227E-01 NPA Charges R N= 12 -2.89313100E-01 -2.89313100E-01 -2.89313100E-01 -2.89313100E-01 -2.89313100E-01 2.47027471E-01 2.47027471E-01 2.47027471E-01 2.47027471E-01 2.47027471E-01 8.15354621E-02 1.29892682E-01 Optimization MaxStp I 2 Optimization MaxJob I 1 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 36 Optimization Reference Energy R -1.511000000000000E+03 Opt point 1 Results for each geome R N= 2 -8.08218764E-01 0.00000000E+00 Opt point 1 Geometries R N= 36 -1.34146882E+00 1.84637343E+00 -1.93306695E+00 1.34146882E+00 1.84637343E+00 -1.93306695E+00 2.17054215E+00 -7.05251896E-01 -1.93306695E+00 -6.66133815E-16 -2.28224308E+00 -1.93306695E+00 -2.17054215E+00 -7.05251896E-01 -1.93306695E+00 4.44089210E-16 -4.31718430E+00 -1.90163639E+00 -4.10588626E+00 -1.33408332E+00 -1.90163639E+00 -2.53757726E+00 3.49267547E+00 -1.90163639E+00 2.53757726E+00 3.49267547E+00 -1.90163639E+00 4.10588626E+00 -1.33408332E+00 -1.90163639E+00 0.00000000E+00 0.00000000E+00 4.17176847E+00 0.00000000E+00 0.00000000E+00 1.47299274E+00 Opt point 1 Gradient at each geome R N= 36 -6.95425886E-05 9.57171617E-05 -3.65740010E-05 6.95425885E-05 9.57171617E-05 -3.65740010E-05 1.12522272E-04 -3.65607025E-05 -3.65740011E-05 -7.85559362E-15 -1.18312918E-04 -3.65740012E-05 -1.12522272E-04 -3.65607025E-05 -3.65740011E-05 -1.57260137E-15 1.20482283E-04 5.21100301E-05 1.14585461E-04 3.72310731E-05 5.21100301E-05 7.08177093E-05 -9.74722148E-05 5.21100301E-05 -7.08177093E-05 -9.74722147E-05 5.21100301E-05 -1.14585461E-04 3.72310731E-05 5.21100301E-05 4.62220841E-16 -2.24999774E-15 3.25777061E-04 -1.09581163E-15 7.96135163E-15 -4.03457207E-04 Optimization Number of geometries I N= 1 1 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= 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 Int Atom Modified Types 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 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 -6.95425886E-05 9.57171617E-05 -3.65740010E-05 6.95425885E-05 9.57171617E-05 -3.65740010E-05 1.12522272E-04 -3.65607025E-05 -3.65740011E-05 -7.85559362E-15 -1.18312918E-04 -3.65740012E-05 -1.12522272E-04 -3.65607025E-05 -3.65740011E-05 -1.57260137E-15 1.20482283E-04 5.21100301E-05 1.14585461E-04 3.72310731E-05 5.21100301E-05 7.08177093E-05 -9.74722148E-05 5.21100301E-05 -7.08177093E-05 -9.74722147E-05 5.21100301E-05 -1.14585461E-04 3.72310731E-05 5.21100301E-05 4.62220841E-16 -2.24999774E-15 3.25777061E-04 -1.09581163E-15 7.96135163E-15 -4.03457207E-04 Cartesian Force Constants R N= 666 6.34418773E-01 -1.44478389E-01 7.28373001E-01 1.41763550E-02 -1.95113698E-02 1.44124653E-01 -2.97549585E-01 7.19821875E-03 -8.42652267E-03 6.34418773E-01 -7.19821875E-03 -1.05189109E-01 8.73477008E-03 1.44478389E-01 7.28373001E-01 8.42652267E-03 8.73477008E-03 -5.38055028E-02 -1.41763550E-02 -1.95113698E-02 1.44124653E-01 -3.66144748E-02 2.41997290E-02 -7.73273396E-06 -1.23656171E-01 6.36861879E-02 5.69141706E-03 8.04286274E-01 5.05863491E-02 -1.23381644E-02 -1.29784001E-02 4.93542116E-02 -2.79242933E-01 1.07089124E-02 -8.93241678E-02 5.58505500E-01 -1.23355399E-02 -4.01481738E-03 9.76181393E-03 1.08989939E-02 -5.31836111E-03 -5.38054936E-02 -2.29374075E-02 7.45237735E-03 1.44124653E-01 7.33567765E-03 3.62924662E-02 1.23395119E-02 7.30969604E-03 -3.62878515E-02 -1.23405660E-02 -2.31122843E-01 -8.42815766E-02 1.19494791E-02 5.29472047E-01 9.90584608E-03 -5.62883168E-02 -4.00259297E-03 -9.91386206E-03 -5.62815072E-02 -3.99705043E-03 -9.86457835E-02 -1.71696055E-01 -2.11129787E-03 3.16126627E-05 8.33319727E-01 7.63476809E-03 1.04952011E-02 9.76181393E-03 -7.63432029E-03 1.04872844E-02 9.76486811E-03 -1.68849015E-03 -1.20115295E-02 -5.38054982E-02 -4.16698091E-07 2.41176822E-02 1.44124653E-01 -1.23604264E-01 -6.37050519E-02 -5.69418265E-03 -3.66191528E-02 -2.42016749E-02 2.13573777E-06 -6.37901093E-02 -1.31822971E-02 -7.62225626E-03 -2.31131811E-01 9.86428698E-02 1.68462851E-03 8.04323437E-01 -4.93408450E-02 -2.79214634E-01 1.07100011E-02 -5.06009258E-02 -1.23143145E-02 -1.29791104E-02 1.32043230E-02 1.48374701E-02 1.05042914E-02 8.42786629E-02 -1.71687088E-01 -1.20170569E-02 8.92730174E-02 5.58468337E-01 -1.09083214E-02 -5.31565172E-03 -5.38054982E-02 1.23432075E-02 -4.01279688E-03 9.75875975E-03 7.61981100E-03 1.04987039E-02 9.76181393E-03 -1.19454155E-02 -2.10591717E-03 -5.38054982E-02 2.29371500E-02 7.45316996E-03 1.44124653E-01 -5.05542354E-03 3.17624310E-03 3.42933726E-04 -5.05542445E-03 -3.17624299E-03 -3.42932835E-04 7.93242485E-03 -2.31714386E-02 -1.22753668E-04 -5.61915341E-02 -1.44735415E-05 2.60504097E-06 7.94982334E-03 2.31684258E-02 1.21584111E-04 4.82196095E-02 1.90235071E-03 -6.46441490E-04 1.24687132E-04 -1.90235582E-03 -6.46432673E-04 1.24681249E-04 3.93324244E-03 -6.97397337E-03 3.22683246E-04 -3.72092466E-06 -3.61574137E-01 2.27735258E-03 -3.92281654E-03 -6.94296192E-03 3.20746060E-04 -6.51462773E-10 3.77174754E-01 -1.18807589E-04 1.76083638E-04 2.47945933E-03 1.18814567E-04 1.76068196E-04 2.47946482E-03 -7.68992028E-04 2.27536250E-03 -1.01348741E-03 2.33516237E-06 5.83442052E-03 -2.79774811E-02 7.66086056E-04 2.27563567E-03 -1.01226894E-03 1.37587809E-09 -4.04583440E-03 2.48865283E-02 1.35315172E-04 1.38372892E-03 3.42619187E-04 4.33547782E-04 -1.12951319E-04 2.25435530E-04 -2.54653939E-03 2.71326270E-03 1.38869674E-05 -1.12045030E-02 -1.01512072E-02 2.68957035E-04 -3.32418040E-01 -8.97477116E-02 2.16669602E-03 4.13237612E-04 3.36139475E-04 2.92642411E-05 3.45762333E-01 -2.57075134E-02 8.71546242E-04 -1.65173780E-05 -1.38849173E-03 -6.12555708E-03 -2.86650418E-04 3.98879790E-03 -3.14546200E-03 3.64410073E-04 1.69534738E-02 1.21629545E-02 2.16460282E-04 -8.97369590E-02 -8.53476305E-02 7.01263109E-04 -1.15396938E-03 1.47506707E-04 -1.94124103E-04 9.66774919E-02 7.96320310E-02 2.40099174E-03 -2.53810401E-05 -1.01226894E-03 1.27087579E-04 1.65696267E-04 2.47844395E-03 2.00197303E-04 -5.93622996E-05 2.47844943E-03 1.92636673E-03 1.43448056E-03 -1.01348741E-03 5.54958526E-03 1.80071422E-03 -2.79774811E-02 -1.93669206E-04 -3.21572178E-05 -2.39326617E-03 -3.84781674E-03 -1.25023289E-03 2.48865283E-02 -1.61689976E-01 1.45209870E-01 1.33648674E-03 -6.36592000E-03 2.36132114E-02 9.03590312E-05 -5.94717257E-03 -6.74963465E-04 -2.04149955E-04 -1.11858379E-03 -3.52482700E-03 3.50865884E-04 1.19306968E-02 -9.43639171E-03 2.88978257E-04 8.74539281E-04 -2.91702355E-04 -8.67778975E-05 -6.74724279E-05 9.97777218E-04 -1.75579845E-04 1.61870817E-01 1.45220622E-01 -2.56075695E-01 -1.84394815E-03 -3.49145647E-03 7.32437732E-03 -3.33209190E-04 -1.94885585E-03 2.45307543E-04 -3.02445395E-04 -2.24929180E-03 -4.57341760E-03 9.94016147E-05 1.76682893E-02 -1.09722453E-02 -1.88903435E-04 1.11850665E-03 -2.63454867E-04 6.67355985E-05 -4.92331635E-04 6.28216747E-04 -8.78195940E-05 -1.56427467E-01 2.63523546E-01 3.42749715E-03 -4.72151793E-03 -2.79774811E-02 7.15308178E-04 -2.29279162E-03 -1.01348886E-03 1.99616725E-04 -7.26213070E-05 2.47945933E-03 5.40746706E-06 -2.08742909E-04 2.47844943E-03 1.95955214E-03 -1.38880476E-03 -1.01348741E-03 -3.09748446E-05 -1.05002904E-04 1.42149960E-03 -9.04304074E-05 1.74253233E-04 -2.39326617E-03 -2.37808290E-03 3.27314797E-03 2.48865283E-02 -6.36591497E-03 -2.36132189E-02 -9.03586502E-05 -1.61689979E-01 -1.45209868E-01 -1.33648721E-03 1.19563236E-02 9.43729111E-03 -2.86893416E-04 -1.11714284E-03 3.51822764E-03 -3.50728470E-04 -5.94048127E-03 6.82562335E-04 2.02960074E-04 8.74540781E-04 2.91704419E-04 8.67783340E-05 8.82055913E-05 -1.37400196E-03 3.66534808E-05 7.10331072E-04 7.45055312E-04 -1.37778553E-04 1.61870816E-01 3.49146216E-03 7.32436646E-03 -3.33209026E-04 -1.45220626E-01 -2.56075692E-01 -1.84394781E-03 -1.76539512E-02 -1.09494622E-02 -1.88023666E-04 2.24433526E-03 -4.58472219E-03 1.00697378E-04 1.95809753E-03 2.48479873E-04 -3.02976497E-04 -1.11850459E-03 -2.63456366E-04 6.67425770E-05 3.62070518E-05 5.22878823E-04 1.03153119E-04 -7.45053541E-04 -1.49586753E-04 1.39848609E-04 1.56427467E-01 2.63523548E-01 -7.15296901E-04 -2.29280910E-03 -1.01348741E-03 -3.42750331E-03 -4.72151345E-03 -2.79774811E-02 -1.95736173E-03 -1.39073385E-03 -1.01226894E-03 -7.38200695E-06 -2.12288005E-04 2.47945933E-03 -1.96855305E-04 -6.96479131E-05 2.47844943E-03 3.09785932E-05 -1.04997002E-04 1.42149960E-03 -1.09435449E-04 -2.98885404E-06 1.42149960E-03 1.37780140E-04 1.39851639E-04 -2.39326617E-03 2.37808068E-03 3.27314959E-03 2.48865283E-02 4.33557137E-04 1.12953088E-04 -2.25429659E-04 1.35305301E-04 -1.38373945E-03 -3.42618913E-04 -3.32407346E-01 8.97516786E-02 -2.16508601E-03 -1.11769701E-02 1.01374885E-02 -2.67476074E-04 -2.56002308E-03 -2.71315547E-03 -1.26121599E-05 4.13235928E-04 -3.36138928E-04 -2.92637443E-05 -3.97777782E-04 7.05103229E-04 9.02919427E-05 8.82031648E-05 -3.62078402E-05 1.09430994E-04 -6.74713873E-05 4.92330203E-04 9.04280165E-05 3.45762333E-01 1.38848829E-03 -6.12555853E-03 -2.86651387E-04 2.57075161E-02 8.71550279E-04 -1.65176895E-05 8.97624313E-02 -8.53583250E-02 7.06218191E-04 -1.69537539E-02 1.21838315E-02 2.14749345E-04 -3.98704785E-03 -3.14184195E-03 3.64679798E-04 1.15396993E-03 1.47508390E-04 -1.94127487E-04 -7.05105780E-04 1.00886220E-03 -6.19065095E-05 1.37400117E-03 5.22881250E-04 -2.98346495E-06 -9.97778650E-04 6.28215706E-04 1.74250788E-04 -9.66774908E-02 7.96320303E-02 -1.27070736E-04 1.65698131E-04 2.47844943E-03 -2.40100489E-03 -2.53971673E-05 -1.01226748E-03 -5.54814205E-03 1.80515596E-03 -2.79774811E-02 -1.92752452E-03 1.43180123E-03 -1.01226894E-03 -2.04179056E-04 -5.85798954E-05 2.47945933E-03 1.93666141E-04 -3.21556996E-05 -2.39326617E-03 -9.02851709E-05 -6.19082508E-05 1.42149960E-03 -3.66599828E-05 1.03155691E-04 1.42149960E-03 1.75583217E-04 -8.78201672E-05 -2.39326617E-03 3.84781759E-03 -1.25023028E-03 2.48865283E-02 4.62589140E-03 -1.70403278E-03 1.12742718E-03 4.62589666E-03 1.70403106E-03 -1.12742584E-03 6.60028758E-03 -1.04701207E-03 -1.83854676E-03 3.40034758E-03 -8.20893470E-06 3.44189460E-06 6.59044022E-03 1.06088848E-03 1.84067468E-03 2.01931365E-05 -1.61119343E-09 4.35309515E-10 6.08726556E-05 1.38236303E-05 1.84745061E-03 3.46884621E-05 -2.07343356E-05 1.14312399E-03 3.46859539E-05 2.07340821E-05 -1.14312758E-03 6.08714920E-05 -1.38223476E-05 -1.84745101E-03 2.25534542E-02 -1.70465661E-03 5.69825118E-03 -1.56347555E-03 1.70465643E-03 5.69824869E-03 -1.56347542E-03 -1.03960284E-03 3.73721928E-03 5.95507867E-04 -8.53785047E-06 6.93004744E-03 1.93934777E-03 1.05282048E-03 3.74706222E-03 5.88961359E-04 1.65016558E-10 6.81948937E-05 1.94075605E-03 1.33458786E-05 2.42479765E-05 6.01571896E-04 -2.03196124E-05 4.87185557E-05 -1.57169393E-03 2.03208380E-05 4.87215853E-05 -1.57169222E-03 -1.33430318E-05 2.42464801E-05 6.01574324E-04 1.99441284E-09 2.25540029E-02 -1.92980659E-03 2.66906872E-03 -3.36667968E-03 1.92980657E-03 2.66905038E-03 -3.36667559E-03 3.13125068E-03 -1.02148729E-03 -3.36547874E-03 -3.79333486E-06 -3.28364913E-03 -3.36956930E-03 -3.13361469E-03 -1.01426470E-03 -3.36547954E-03 -3.40594913E-10 -6.20050180E-05 -1.37657047E-03 -5.28182699E-05 -1.77716342E-05 -1.37653885E-03 -2.95820204E-05 4.23252906E-05 -1.37618850E-03 2.95868553E-05 4.23334855E-05 -1.37618645E-03 5.28191821E-05 -1.77763099E-05 -1.37653632E-03 -2.08855049E-09 -2.29365435E-06 7.70111732E-01 -1.60425745E-02 1.59644982E-02 -1.52265399E-02 -1.60425739E-02 -1.59644989E-02 1.52265404E-02 -3.47809382E-02 9.85773024E-03 2.46460280E-02 -4.44586736E-03 9.91879300E-06 -2.42136972E-06 -3.47727485E-02 -9.86309653E-03 -2.46475245E-02 -3.99000974E-04 -1.56695694E-09 3.46988190E-09 -1.96092099E-04 6.33863242E-05 -7.97072907E-03 -3.19397244E-04 -1.07641016E-04 -4.92660542E-03 -3.19398829E-04 1.07639016E-04 4.92660030E-03 -1.96091563E-04 -6.33865481E-05 7.97073115E-03 -4.85986229E-02 3.99450334E-11 6.02484105E-09 1.56074486E-01 1.59526876E-02 -2.63838037E-02 2.09657659E-02 -1.59526885E-02 -2.63837995E-02 2.09657641E-02 9.84598272E-03 -7.65738185E-03 -8.00862835E-03 4.01270290E-06 -3.79623475E-02 -2.59181245E-02 -9.86315442E-03 -7.66556938E-03 -8.00402203E-03 -2.33017293E-10 -1.85448382E-04 -8.37915576E-03 6.56379690E-05 -3.76751292E-04 -2.59148066E-03 -1.08932738E-04 -2.50549770E-04 6.78072419E-03 1.08933470E-04 -2.50550331E-04 6.78072761E-03 -6.56360135E-05 -3.76751181E-04 -2.59147503E-03 -7.97287930E-10 -4.86044493E-02 -4.18703183E-07 -8.86269780E-10 1.56089853E-01 -9.93023475E-03 1.36415135E-02 -2.76300053E-02 9.93023520E-03 1.36415222E-02 -2.76300068E-02 1.60482818E-02 -5.20776660E-03 -2.76329518E-02 7.70870127E-06 -1.68860890E-02 -2.76246334E-02 -1.60435083E-02 -5.22243377E-03 -2.76329514E-02 -2.95465257E-11 1.20854333E-03 3.48362730E-03 1.13943368E-03 3.69613556E-04 3.48355662E-03 6.97008211E-04 -9.63130439E-04 3.48099610E-03 -6.97010409E-04 -9.63134818E-04 3.48099504E-03 -1.13943412E-03 3.69615256E-04 3.48355548E-03 1.41464547E-09 -5.64089085E-07 -7.46396112E-01 -4.18847394E-09 5.92409170E-06 8.67139821E-01 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 -1.99840144E-15 2.27595720E-15 -7.09217680E-01 Dipole Derivatives R N= 108 5.14336511E-02 1.10111387E-01 -3.13376378E-02 1.10045597E-01 -1.84950937E-02 4.32533099E-02 5.34436108E-02 -7.34849295E-02 -2.24775819E-01 5.14335971E-02 -1.10111384E-01 3.13376449E-02 -1.10045580E-01 -1.84950899E-02 4.32528980E-02 -5.34436214E-02 -7.34849216E-02 -2.24775715E-01 -7.70500623E-02 6.70879440E-02 5.07031727E-02 6.72259835E-02 1.09145578E-01 -1.65342378E-02 -8.64967649E-02 2.80398507E-02 -2.24751438E-01 1.32177329E-01 3.97956124E-04 -3.51929809E-05 3.65052672E-04 -9.76778865E-02 -5.27842477E-02 -2.17270943E-05 9.08127016E-02 -2.24813195E-01 -7.66015488E-02 -6.76723415E-02 -5.07253756E-02 -6.78761616E-02 1.08697088E-01 -1.64671474E-02 8.64833298E-02 2.80811702E-02 -2.24751463E-01 7.81793906E-02 4.09970419E-10 4.97115068E-09 -5.88174493E-09 -1.36522735E-02 -8.38058391E-03 2.29143001E-08 2.66262740E-03 1.33990092E-01 -3.81516954E-03 -2.64384540E-02 -7.68107661E-03 -2.67030368E-02 6.97488036E-02 -2.54121920E-03 2.49523584E-03 7.80654717E-04 1.34039930E-01 4.72505363E-02 4.26437244E-02 -4.60358320E-03 4.28416892E-02 1.93517086E-02 6.42422683E-03 1.56261115E-03 -2.11479050E-03 1.33917142E-01 4.72505397E-02 -4.26437184E-02 4.60367079E-03 -4.28417171E-02 1.93517141E-02 6.42442162E-03 -1.56262408E-03 -2.11477232E-03 1.33917188E-01 -3.81514913E-03 2.64384730E-02 7.68110988E-03 2.67030234E-02 6.97487985E-02 -2.54130975E-03 -2.49522082E-03 7.80689100E-04 1.34039992E-01 -1.51386818E-01 -7.75139759E-09 -3.95000736E-08 -7.78024566E-09 -1.51619423E-01 -5.63516082E-05 2.14489122E-08 -3.19102526E-04 -1.59259238E+00 -9.92863522E-02 1.41573608E-09 1.25314628E-07 5.85131207E-09 -9.87115243E-02 -7.27731654E-05 -1.08644272E-08 4.53621202E-04 2.04659082E+00 Polarizability R N= 6 6.99485578E+01 -4.09846947E-08 6.99173276E+01 -3.76247276E-07 9.22544123E-03 9.22135343E+01 Quadrupole Moment R N= 6 2.94668469E+00 2.94668469E+00 -5.89336937E+00 -3.10862447E-15 -7.54951657E-15 1.99840144E-15 QEq coupling tensors R N= 72 1.14369253E-01 -1.00106141E-02 1.20874544E-01 -3.46398002E-02 4.76775947E-02 -2.35243797E-01 1.14369253E-01 1.00106141E-02 1.20874544E-01 3.46398002E-02 4.76775947E-02 -2.35243797E-01 1.26137436E-01 -6.18689978E-03 1.09106362E-01 5.60483740E-02 -1.82112207E-02 -2.35243797E-01 1.07096116E-01 5.37833666E-14 1.28147681E-01 -2.60208521E-16 -5.89327480E-02 -2.35243797E-01 1.26137436E-01 6.18689978E-03 1.09106362E-01 -5.60483740E-02 -1.82112207E-02 -2.35243797E-01 1.47724403E-01 1.52655666E-16 -3.12608645E-01 2.16840434E-18 5.24779003E-03 1.64884242E-01 -2.68650750E-01 -1.35288488E-01 1.03766508E-01 4.99094490E-03 1.62165630E-03 1.64884242E-01 -1.13167538E-02 2.18901372E-01 -1.53567488E-01 3.08457359E-03 -4.24555131E-03 1.64884242E-01 -1.13167538E-02 -2.18901372E-01 -1.53567488E-01 -3.08457359E-03 -4.24555131E-03 1.64884242E-01 -2.68650750E-01 1.35288488E-01 1.03766508E-01 -4.99094490E-03 1.62165630E-03 1.64884242E-01 2.08379023E-01 -2.08166817E-16 2.08379023E-01 3.50544246E-15 -1.46974447E-15 -4.16758046E-01 2.19990593E+00 8.02025113E-13 2.19990593E+00 -2.92986035E-11 -1.29521125E-11 -4.39981187E+00 Number of Normal Modes I 30 Vib-LE2Fix I 14 Vib-NDFDPol I 0 Vib-NumROA I 0 Vib-NDim I 12 Vib-NDim0 I 12 Vib-LFlags I 8 Vib-IFlags I N= 240 0 0 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 9 0 0 0 0 0 0 0 10 0 0 0 0 0 0 0 11 0 0 0 0 0 0 0 12 0 0 0 0 0 0 0 13 0 0 0 0 0 0 0 14 0 0 0 0 0 0 0 15 0 0 0 0 0 0 0 16 0 0 0 0 0 0 0 17 0 0 0 0 0 0 0 18 0 0 0 0 0 0 0 19 0 0 0 0 0 0 0 20 0 0 0 0 0 0 0 21 0 0 0 0 0 0 0 22 0 0 0 0 0 0 0 23 0 0 0 0 0 0 0 24 0 0 0 0 0 0 0 25 0 0 0 0 0 0 0 26 0 0 0 0 0 0 0 27 0 0 0 0 0 0 0 28 0 0 0 0 0 0 0 29 0 0 0 0 0 0 0 30 0 0 0 0 0 Vib-AtMass R N= 12 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 1.40030740E+01 5.59349393E+01 Vib-E2 R N= 420 2.06500403E+02 2.06517327E+02 3.27041847E+02 4.24360580E+02 4.24365055E+02 6.44972919E+02 6.44981367E+02 8.16889178E+02 8.26366637E+02 8.26371400E+02 8.64299089E+02 8.64405100E+02 9.34198106E+02 9.34198607E+02 1.03048682E+03 1.03051726E+03 1.06995812E+03 1.06996187E+03 1.15011423E+03 1.27915681E+03 1.34513944E+03 1.39194913E+03 1.39202625E+03 1.46574148E+03 1.46575624E+03 3.26717306E+03 3.26717364E+03 3.28061993E+03 3.28063487E+03 3.29132105E+03 5.98074079E+00 5.98036772E+00 7.78717390E+00 8.40811173E+00 8.40832683E+00 3.60693102E+00 3.60690857E+00 1.12913476E+00 1.24957150E+00 1.24955390E+00 4.42346817E+00 4.42483023E+00 1.26720190E+00 1.26716837E+00 1.42603531E+00 1.42598468E+00 1.20768714E+00 1.20786320E+00 5.81613299E+00 1.27843475E+00 1.63185591E+01 5.29241391E+00 5.29154747E+00 2.62903453E+00 2.62890092E+00 1.09010106E+00 1.09010226E+00 1.09680143E+00 1.09680513E+00 1.10587735E+00 1.50261247E-01 1.50276503E-01 4.90723357E-01 8.92110694E-01 8.92152331E-01 8.84038132E-01 8.84055789E-01 4.43937942E-01 5.02755540E-01 5.02754255E-01 1.94688912E+00 1.94796637E+00 6.51589357E-01 6.51572814E-01 8.92206459E-01 8.92227489E-01 8.14588361E-01 8.14712831E-01 4.53279924E+00 1.23246996E+00 1.73966900E+01 6.04158284E+00 6.04126309E+00 3.32783091E+00 3.32772881E+00 6.85584896E+00 6.85585897E+00 6.95488650E+00 6.95497330E+00 7.05826014E+00 2.80017117E+00 2.79619560E+00 2.21771520E+00 1.43881361E+00 1.43464221E+00 9.45115563E-07 4.12391585E-06 9.81641637E+01 2.71036108E-01 2.70244609E-01 4.81202260E-05 1.66797833E-04 1.00452769E-05 5.18403711E-06 1.90350688E+01 1.89698068E+01 2.49878087E-05 1.07670433E-05 1.09441052E+00 1.60163507E-05 2.56817123E+02 7.90366158E-05 7.14739428E-05 1.47078999E-02 1.33091021E-02 6.10172856E-04 1.32018456E-03 2.20517126E-02 2.56482281E-02 9.69622346E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Vib-Modes R N= 1080 1.10529574E-03 -1.97756041E-02 2.27794952E-01 8.44637452E-03 -2.13004697E-02 1.68078875E-01 1.58552248E-03 -2.44121450E-02 -1.23930332E-01 5.33343600E-03 -1.78800025E-02 -2.44676650E-01 6.13491058E-03 -2.53647177E-02 -2.72513335E-02 6.55135423E-03 -2.18443325E-02 -4.85603854E-01 7.53911271E-03 -3.11088350E-02 -5.41672129E-02 1.29285561E-03 -2.41931231E-02 4.52150334E-01 1.04168309E-02 -2.60906612E-02 3.33611514E-01 1.89808963E-03 -2.99391690E-02 -2.45994939E-01 -9.41549878E-02 4.53458572E-01 -3.08097330E-06 1.82225604E-02 -8.77948650E-02 -2.48162280E-06 -2.37145529E-02 -7.93580366E-03 -1.02689525E-01 -2.21873645E-02 -6.06076821E-04 1.84878206E-01 -1.90865712E-02 -7.45506588E-03 2.16977340E-01 -2.56205231E-02 -3.70707592E-03 -5.08480499E-02 -1.81250286E-02 -2.90910235E-03 -2.48408226E-01 -3.14463583E-02 -4.53205936E-03 -1.00868973E-01 -2.21417478E-02 -3.55327072E-03 -4.93050256E-01 -2.90669043E-02 -9.77373508E-03 -2.03887547E-01 -2.71651941E-02 -6.83216074E-04 3.67010051E-01 -2.33334000E-02 -9.16979338E-03 4.30679769E-01 4.53443426E-01 9.41490695E-02 1.70065385E-05 -8.77912428E-02 -1.82192022E-02 1.72128213E-05 9.15494539E-03 -1.25829391E-02 -2.39586632E-01 -9.15614423E-03 -1.25880468E-02 -2.39613866E-01 -1.48099843E-02 4.81195637E-03 -2.39608991E-01 1.30584445E-06 1.55670741E-02 -2.39580974E-01 1.48067775E-02 4.81568336E-03 -2.39569013E-01 9.18308787E-06 1.27170091E-02 -3.47561183E-01 1.21013566E-02 3.93646145E-03 -3.47553858E-01 7.46792043E-03 -1.02970581E-02 -3.47565320E-01 -7.46219777E-03 -1.03039581E-02 -3.47607361E-01 -1.20892089E-02 3.96681709E-03 -3.47613554E-01 -4.94537327E-05 5.30712345E-06 2.32184584E-01 1.25580923E-05 -6.76630637E-06 2.30190939E-01 -1.35775047E-01 3.87549825E-02 -2.41011868E-01 -1.49599985E-01 7.17854905E-02 6.48113564E-02 -1.19052332E-01 5.31898527E-02 2.81030939E-01 -1.54689943E-01 5.02377896E-02 1.08907423E-01 -1.27580991E-01 7.35713268E-02 -2.13702589E-01 -1.91389553E-01 5.24426845E-02 1.56969701E-01 -1.39753702E-01 9.70325836E-02 -3.08020216E-01 -1.55421832E-01 3.05351414E-02 -3.47335739E-01 -1.81742178E-01 9.35179683E-02 9.34093648E-02 -1.23444836E-01 5.80533010E-02 4.05003574E-01 -2.34796066E-01 9.83464867E-02 -7.87638456E-06 2.20366626E-01 -9.22822625E-02 -6.07374193E-06 -7.62529699E-02 -1.38893920E-01 1.46416140E-01 -4.32597562E-02 -1.25072269E-01 2.74449227E-01 -6.18325172E-02 -1.55641612E-01 2.31752220E-02 -6.47706397E-02 -1.20016936E-01 -2.60112390E-01 -4.14233650E-02 -1.47086002E-01 -1.83958534E-01 -8.02077198E-02 -1.25281978E-01 -3.74902683E-01 -3.56453148E-02 -1.76924623E-01 -2.65101623E-01 -1.02100199E-01 -1.61350761E-01 2.11019460E-01 -3.91183092E-02 -1.34960396E-01 3.95517125E-01 -7.45305917E-02 -1.93206574E-01 3.34405647E-02 -9.83549922E-02 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