------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 1 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -3294.3306431286 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 271.9999052225 Number of Beta Electrons 271.9999052225 Total number of Electrons 543.9998104450 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.0191016303 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.3306431286 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 1 prop. index: 1 Epsilon: 4.7113000000 Refrac: 1.4459000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 7204 Surface Area: 3577.1325638633 Dielectric Energy: -0.0479870488 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 2 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -3294.3365365244 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 2 prop. index: 1 Number of Alpha Electrons 272.0002813648 Number of Beta Electrons 272.0002813648 Total number of Electrons 544.0005627295 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.2919216625 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.3365365244 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 2 prop. index: 1 Epsilon: 4.7113000000 Refrac: 1.4459000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 7204 Surface Area: 3567.2645679905 Dielectric Energy: -0.0468449804 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 3 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -3294.3368853361 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 3 prop. index: 1 Number of Alpha Electrons 272.0005994245 Number of Beta Electrons 272.0005994245 Total number of Electrons 544.0011988491 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3658285117 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.3368853361 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 3 prop. index: 1 Epsilon: 4.7113000000 Refrac: 1.4459000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 7180 Surface Area: 3564.6770719454 Dielectric Energy: -0.0466108273 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 4 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 4 prop. index: 1 SCF Energy: -3294.3368296544 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 4 prop. index: 1 Number of Alpha Electrons 272.0007186783 Number of Beta Electrons 272.0007186783 Total number of Electrons 544.0014373565 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3426080398 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.3368296544 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 4 prop. index: 1 Epsilon: 4.7113000000 Refrac: 1.4459000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 7224 Surface Area: 3572.1801545604 Dielectric Energy: -0.0467204952 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 5 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 5 prop. index: 1 SCF Energy: -3294.3368520676 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 5 prop. index: 1 Number of Alpha Electrons 272.0007821369 Number of Beta Electrons 272.0007821369 Total number of Electrons 544.0015642737 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3316031350 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.3368520676 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 5 prop. index: 1 Epsilon: 4.7113000000 Refrac: 1.4459000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 7236 Surface Area: 3572.3791825282 Dielectric Energy: -0.0467166115 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 6 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 6 prop. index: 1 SCF Energy: -3294.3368767625 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 6 prop. index: 1 Number of Alpha Electrons 272.0008334489 Number of Beta Electrons 272.0008334489 Total number of Electrons 544.0016668977 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3290538107 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.3368767625 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 6 prop. index: 1 Epsilon: 4.7113000000 Refrac: 1.4459000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 7224 Surface Area: 3572.3792885092 Dielectric Energy: -0.0467661545 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 7 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 7 prop. index: 1 SCF Energy: -3294.3368980834 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 7 prop. index: 1 Number of Alpha Electrons 272.0008525744 Number of Beta Electrons 272.0008525744 Total number of Electrons 544.0017051488 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3307265506 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.3368980834 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 7 prop. index: 1 Epsilon: 4.7113000000 Refrac: 1.4459000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 7224 Surface Area: 3572.3777678697 Dielectric Energy: -0.0467757289 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 8 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 8 prop. index: 1 SCF Energy: -3294.3369039496 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 8 prop. index: 1 Number of Alpha Electrons 272.0008585421 Number of Beta Electrons 272.0008585421 Total number of Electrons 544.0017170841 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3316808334 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.3369039496 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 8 prop. index: 1 Epsilon: 4.7113000000 Refrac: 1.4459000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 7220 Surface Area: 3572.4126655044 Dielectric Energy: -0.0467767575 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 9 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 9 prop. index: 1 SCF Energy: -3294.3369109648 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 9 prop. index: 1 Number of Alpha Electrons 272.0008618574 Number of Beta Electrons 272.0008618574 Total number of Electrons 544.0017237148 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3317072963 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.3369109648 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 9 prop. index: 1 Epsilon: 4.7113000000 Refrac: 1.4459000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 7221 Surface Area: 3572.4545672650 Dielectric Energy: -0.0467775477 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 9 prop. index: 1 Filename : M4camb3lyposmd.scfp Do Dipole Moment Calculation : true Do Quadrupole Moment Calculation : false Do Polarizability Calculation : false ** Dipole moment part of electric properties ** Magnitude of dipole moment (Debye) : 0.0002604532 Electronic Contribution: 0 0 -0.000026 1 -0.000642 2 -0.000146 Nuclear Contribution: 0 0 0.000074 1 0.000724 2 0.000183 Total Dipole moment: 0 0 0.000048 1 0.000082 2 0.000038 # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 132 Geometry Index: 1 Coordinates: 0 C 6.377700001000 0.504000000000 -0.495900000000 1 C 6.377700001000 -0.504000000000 0.495900000000 2 C 7.598900001000 -1.090600000000 0.862400000000 3 C 7.598900001000 1.090600000000 -0.862400000000 4 C 5.174600001000 1.001400000000 -1.190700000000 5 C 7.551700001000 -2.254900000000 1.829100000000 6 C 8.817600001000 -0.574600000000 0.405600000000 7 C 7.551700001000 2.254900000000 -1.829100000000 8 C 8.817600001000 0.574600000000 -0.405600000000 9 C 5.195700001000 2.320200000000 -1.671300000000 10 C 4.023400000000 0.245200000000 -1.427000000000 11 C 7.653000001000 -1.819300000000 3.289400000000 12 C 10.111100001000 -1.195100000000 0.816800000000 13 C 7.653000001000 1.819300000000 -3.289400000000 14 O 6.347500001000 3.042600000000 -1.614400000000 15 C 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2.320200000000 1.671300000000 73 O -6.347500001000 3.042600000000 1.614400000000 74 C -4.047100000000 2.918100000000 2.198200000000 75 C -2.880500000000 2.182300000000 2.310700000000 76 N -0.500600000000 -0.484300000000 -2.261100000000 77 N 0.500600000000 0.484300000000 -2.261100000000 78 N -0.500600000000 0.484300000000 2.261100000000 79 N 0.500600000000 -0.484300000000 2.261100000000 80 H 8.351200001000 -2.955300000000 1.603100000000 81 H 8.351200001000 2.955300000000 -1.603100000000 82 H 4.007600000000 -0.800400000000 -1.151000000000 83 H 6.865300001000 -1.107800000000 3.544800000000 84 H 8.618600001000 -1.338100000000 3.455300000000 85 H 7.576700001000 -2.688100000000 3.946500000000 86 H 7.576700001000 2.688100000000 -3.946500000000 87 H 6.865300001000 1.107800000000 -3.544800000000 88 H 8.618600001000 1.338100000000 -3.455300000000 89 H 4.097300000000 3.949500000000 -2.524700000000 90 H 9.901000001000 -2.892000000000 -0.485700000000 91 H 10.619700001000 0.372100000000 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-1.080100000000 -1.881500000000 130 H -1.786300000000 -1.080100000000 1.881500000000 131 H 1.786300000000 1.080100000000 1.881500000000 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 132 Geometry Index: 2 Coordinates: 0 C 6.323050573843 0.509801444353 -0.486152968398 1 C 6.323067992755 -0.509826417331 0.486201528688 2 C 7.539195855239 -1.101170237482 0.837928179908 3 C 7.539158658787 1.101174893609 -0.837892150402 4 C 5.125061099272 1.017412759242 -1.183399566439 5 C 7.492226959569 -2.288070301758 1.772060403511 6 C 8.754543061904 -0.583058506408 0.389208972541 7 C 7.492153245719 2.288068393820 -1.772030389636 8 C 8.754523761536 0.583096070018 -0.389184673623 9 C 5.147273135982 2.336415825287 -1.638067588933 10 C 3.985758050256 0.266775621253 -1.454234604589 11 C 7.606259665153 -1.904465384170 3.239583171337 12 C 10.042485310016 -1.230176372554 0.776985197264 13 C 7.606178934621 1.904459974751 -3.239552863360 14 O 6.289073768779 3.058898128704 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