------------------------------------------------------------- ----------------------- !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: -3294.2522696139 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 271.9999077525 Number of Beta Electrons 271.9999077525 Total number of Electrons 543.9998155050 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.0038724605 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.2522696139 # ----------------------------------------------------------- $ 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: -3294.2591061783 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 2 prop. index: 1 Number of Alpha Electrons 272.0001979963 Number of Beta Electrons 272.0001979963 Total number of Electrons 544.0003959925 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3099293641 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.2591061783 # ----------------------------------------------------------- $ 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: -3294.2596617866 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 3 prop. index: 1 Number of Alpha Electrons 272.0005690364 Number of Beta Electrons 272.0005690364 Total number of Electrons 544.0011380728 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3744235062 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.2596617866 # ----------------------------------------------------------- $ 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: -3294.2594845501 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 4 prop. index: 1 Number of Alpha Electrons 272.0005365935 Number of Beta Electrons 272.0005365935 Total number of Electrons 544.0010731870 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3580582170 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.2594845501 # ----------------------------------------------------------- $ 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: -3294.2594442421 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 5 prop. index: 1 Number of Alpha Electrons 272.0006226845 Number of Beta Electrons 272.0006226845 Total number of Electrons 544.0012453691 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3571731793 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.2594442421 # ----------------------------------------------------------- $ 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: -3294.2595489757 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 6 prop. index: 1 Number of Alpha Electrons 272.0006374888 Number of Beta Electrons 272.0006374888 Total number of Electrons 544.0012749775 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3525366510 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.2595489757 # ----------------------------------------------------------- $ 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: -3294.2595766325 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 7 prop. index: 1 Number of Alpha Electrons 272.0006392040 Number of Beta Electrons 272.0006392040 Total number of Electrons 544.0012784080 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3524760867 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.2595766325 # ----------------------------------------------------------- $ 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: -3294.2595653962 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 8 prop. index: 1 Number of Alpha Electrons 272.0006445160 Number of Beta Electrons 272.0006445160 Total number of Electrons 544.0012890320 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3530320994 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.2595653962 # ----------------------------------------------------------- $ 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: -3294.2595610933 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 9 prop. index: 1 Number of Alpha Electrons 272.0006480317 Number of Beta Electrons 272.0006480317 Total number of Electrons 544.0012960634 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3532822293 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.2595610933 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 10 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 10 prop. index: 1 SCF Energy: -3294.2595581701 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 10 prop. index: 1 Number of Alpha Electrons 272.0006500937 Number of Beta Electrons 272.0006500937 Total number of Electrons 544.0013001874 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3532885788 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.2595581701 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 10 prop. index: 1 Filename : M4camb3lypo.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) : 0.0001930629 Electronic Contribution: 0 0 -0.000060 1 -0.000561 2 -0.000257 Nuclear Contribution: 0 0 0.000107 1 0.000609 2 0.000292 Total Dipole moment: 0 0 0.000047 1 0.000048 2 0.000035 # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! 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1.668700000000 0.006700000000 2.050100000000 57 C -6.377700001000 0.504000000000 0.495900000000 58 C -7.598900001000 1.090600000000 0.862400000000 59 C -8.817600001000 0.574600000000 0.405600000000 60 C -10.111100001000 1.195100000000 0.816800000000 61 C -10.528400001000 2.404600000000 0.252100000000 62 C -10.933400001000 0.567900000000 1.757500000000 63 C -11.745300001000 2.975200000000 0.618900000000 64 C -12.150000001000 1.137300000000 2.126000000000 65 C -12.559800001000 2.342400000000 1.556900000000 66 C -1.668700000000 -0.006700000000 2.050100000000 67 C -5.174600001000 1.001400000000 1.190700000000 68 C -7.551700001000 2.254900000000 1.829100000000 69 C -7.653000001000 1.819300000000 3.289400000000 70 C -2.865100000000 0.820100000000 1.954600000000 71 C -4.023400000000 0.245200000000 1.427000000000 72 C -5.195700001000 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 2.195300000000 92 H 10.619700001000 -0.372100000000 -2.195300000000 93 H 9.901000001000 2.892000000000 0.485700000000 94 H 1.981000000000 2.637300000000 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0.832368144139 -1.986752744257 18 C 10.440300083955 -2.417603060501 0.179707673856 19 C 10.866790133845 -0.652196318178 1.740571776748 20 C 10.866746927633 0.652294636592 -1.740582033601 21 C 10.440235355042 2.417684986538 -0.179705106963 22 C 2.855924871361 2.189794224191 -2.326262209429 23 C 1.648240067729 0.003296313357 -2.105187014550 24 C 11.640840933241 -3.016956539824 0.526831666510 25 C 12.066760473178 -1.251135264060 2.090198182489 26 C 12.066693365646 1.251269618225 -2.090229108420 27 C 11.640753688077 3.017072784108 -0.526847480821 28 C 12.457356882597 -2.435051141598 1.483952869537 29 C 12.457268425757 2.435193530612 -1.483985472643 30 C 5.124880333417 -1.012037667575 1.184986268362 31 C 5.147135600042 -2.328978306401 1.644549195888 32 O 6.289640457973 -3.052241489204 1.560973723023 33 C -1.648251854769 -0.003444342740 -2.105214053740 34 C 3.983926813837 -0.260451175636 1.447903046900 35 C 4.010882977848 -2.926055241944 2.180994650898 36 C -2.839811122501 -0.832490911090 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