------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -239.2391786274 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 14.0000124234 Number of Beta Electrons 14.0000124234 Total number of Electrons 28.0000248468 Exchange energy -21.2232912695 Correlation energy -1.1566819366 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3799732061 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2391786274 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 1 prop. index: 1 Number of atoms : 6 Threshold for printing : 0.1000000 Number of bond orders printed : 4 NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 0 5.7271 6.0000 0.2729 3.8304 3.8304 0.0000 1 0 9.3307 9.0000 -0.3307 0.9628 0.9628 0.0000 2 0 1.0089 1.0000 -0.0089 1.0312 1.0312 -0.0000 3 0 1.0089 1.0000 -0.0089 1.0312 1.0312 0.0000 4 0 1.0089 1.0000 -0.0089 1.0311 1.0311 -0.0000 5 0 9.9154 9.0000 -0.9154 0.1642 0.1642 0.0000 Bond orders larger than 0.1000000 Atom A A.N. of A Atom B A.N. of B Bond order 0 6 1 9 0.926293 0 6 2 1 0.968488 0 6 3 1 0.968459 0 6 4 1 0.968432 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -239.2419279412 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 2 prop. index: 1 Number of Alpha Electrons 14.0000222059 Number of Beta Electrons 14.0000222059 Total number of Electrons 28.0000444118 Exchange energy -21.2072175667 Correlation energy -1.1558083720 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3630259386 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2419279412 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -239.2442278168 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 3 prop. index: 1 Number of Alpha Electrons 14.0000227290 Number of Beta Electrons 14.0000227290 Total number of Electrons 28.0000454580 Exchange energy -21.2010213937 Correlation energy -1.1556136111 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3566350047 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2442278168 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 4 prop. index: 1 SCF Energy: -239.2465146297 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 4 prop. index: 1 Number of Alpha Electrons 14.0000155023 Number of Beta Electrons 14.0000155023 Total number of Electrons 28.0000310046 Exchange energy -21.1968786487 Correlation energy -1.1555898805 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3524685292 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2465146297 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 5 prop. index: 1 SCF Energy: -239.2487934885 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 5 prop. index: 1 Number of Alpha Electrons 14.0000073911 Number of Beta Electrons 14.0000073911 Total number of Electrons 28.0000147822 Exchange energy -21.1959959513 Correlation energy -1.1558162349 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3518121862 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2487934885 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 6 prop. index: 1 SCF Energy: -239.2510623113 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 6 prop. index: 1 Number of Alpha Electrons 14.0000056696 Number of Beta Electrons 14.0000056696 Total number of Electrons 28.0000113392 Exchange energy -21.1908305130 Correlation energy -1.1558058287 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3466363417 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2510623113 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 7 prop. index: 1 SCF Energy: -239.2532425454 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 7 prop. index: 1 Number of Alpha Electrons 14.0000094155 Number of Beta Electrons 14.0000094155 Total number of Electrons 28.0000188309 Exchange energy -21.1864268169 Correlation energy -1.1560098133 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3424366302 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2532425454 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 8 prop. index: 1 SCF Energy: -239.2556421165 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 8 prop. index: 1 Number of Alpha Electrons 14.0000146945 Number of Beta Electrons 14.0000146945 Total number of Electrons 28.0000293891 Exchange energy -21.1873677251 Correlation energy -1.1564181553 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3437858804 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2556421165 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 9 prop. index: 1 SCF Energy: -239.2578853812 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 9 prop. index: 1 Number of Alpha Electrons 14.0000147520 Number of Beta Electrons 14.0000147520 Total number of Electrons 28.0000295040 Exchange energy -21.1885808382 Correlation energy -1.1569190031 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3454998413 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2578853812 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 10 prop. index: 1 SCF Energy: -239.2600276386 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 10 prop. index: 1 Number of Alpha Electrons 14.0000117064 Number of Beta Electrons 14.0000117064 Total number of Electrons 28.0000234128 Exchange energy -21.1911452935 Correlation energy -1.1575236174 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3486689110 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2600276386 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 11 prop. index: 1 SCF Energy: -239.2619420759 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 11 prop. index: 1 Number of Alpha Electrons 14.0000107755 Number of Beta Electrons 14.0000107755 Total number of Electrons 28.0000215510 Exchange energy -21.1870156481 Correlation energy -1.1578014880 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3448171361 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2619420759 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 12 prop. index: 1 SCF Energy: -239.2636619571 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 12 prop. index: 1 Number of Alpha Electrons 14.0000131582 Number of Beta Electrons 14.0000131582 Total number of Electrons 28.0000263164 Exchange energy -21.1923229863 Correlation energy -1.1586113678 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3509343541 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2636619571 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 13 prop. index: 1 SCF Energy: -239.2650989598 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 13 prop. index: 1 Number of Alpha Electrons 14.0000154513 Number of Beta Electrons 14.0000154513 Total number of Electrons 28.0000309026 Exchange energy -21.1887186534 Correlation energy -1.1590277768 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3477464302 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2650989598 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 14 prop. index: 1 SCF Energy: -239.2661157811 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 14 prop. index: 1 Number of Alpha Electrons 14.0000171524 Number of Beta Electrons 14.0000171524 Total number of Electrons 28.0000343048 Exchange energy -21.1901499756 Correlation energy -1.1597692426 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3499192182 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2661157811 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 15 prop. index: 1 SCF Energy: -239.2665449323 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 15 prop. index: 1 Number of Alpha Electrons 14.0000181904 Number of Beta Electrons 14.0000181904 Total number of Electrons 28.0000363808 Exchange energy -21.1910513254 Correlation energy -1.1605456231 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3515969485 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2665449323 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 16 prop. index: 1 SCF Energy: -239.2665480882 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 16 prop. index: 1 Number of Alpha Electrons 14.0000183305 Number of Beta Electrons 14.0000183305 Total number of Electrons 28.0000366609 Exchange energy -21.1911751704 Correlation energy -1.1606104699 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3517856403 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2665480882 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 17 prop. index: 1 SCF Energy: -239.2665483168 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 17 prop. index: 1 Number of Alpha Electrons 14.0000183741 Number of Beta Electrons 14.0000183741 Total number of Electrons 28.0000367483 Exchange energy -21.1911279213 Correlation energy -1.1606007616 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3517286829 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2665483168 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 17 prop. index: 1 Number of atoms : 6 Threshold for printing : 0.1000000 Number of bond orders printed : 5 NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 0 5.7400 6.0000 0.2600 3.9077 3.9077 0.0000 1 0 9.3802 9.0000 -0.3802 0.8862 0.8862 -0.0000 2 0 1.0337 1.0000 -0.0337 1.0494 1.0494 0.0000 3 0 1.0323 1.0000 -0.0323 1.0524 1.0524 -0.0000 4 0 1.0304 1.0000 -0.0304 1.0564 1.0564 -0.0000 5 0 9.7833 9.0000 -0.7833 0.4152 0.4152 -0.0000 Bond orders larger than 0.1000000 Atom A A.N. of A Atom B A.N. of B Bond order 0 6 1 9 0.843157 0 6 2 1 0.968192 0 6 3 1 0.966639 0 6 4 1 0.964599 0 6 5 9 0.165147 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 17 prop. index: 1 Filename : fch3f.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) : 5.1037761846 Electronic Contribution: 0 0 -0.032945 1 -0.018243 2 1.868686 Nuclear Contribution: 0 0 0.043515 1 0.025320 2 0.139213 Total Dipole moment: 0 0 0.010570 1 0.007076 2 2.007899 # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 1 Coordinates: 0 C -0.000006000000 -0.000005000000 0.797858000000 1 F 0.000004000000 0.000003000000 2.177835000000 2 H 1.023055000000 -0.114540000000 0.439625000000 3 H -0.412352000000 0.943257000000 0.439628000000 4 H -0.610727000000 -0.828740000000 0.439640000000 5 F 0.000001000000 0.000001000000 -2.751752000000 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 2 Coordinates: 0 C 0.000164923247 0.000079317893 0.790102731041 1 F -0.000705184263 -0.000286097876 2.184708211247 2 H 1.029322034605 -0.115053403328 0.418852092838 3 H -0.414334458136 0.948817380909 0.418285326814 4 H -0.613839577573 -0.833340740099 0.417859471569 5 F -0.000632737880 -0.000240457499 -2.686973833509 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 3 Coordinates: 0 C 0.000361777545 0.000152141537 0.780412477089 1 F -0.001545002573 -0.000547428384 2.181684697094 2 H 1.028832174572 -0.114811148259 0.401705910962 3 H -0.413466109933 0.948059407160 0.400309174659 4 H -0.612766030428 -0.832399654642 0.399379739475 5 F -0.001441809183 -0.000477317413 -2.620657999280 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 4 Coordinates: 0 C 0.000561373323 0.000210389023 0.770369497225 1 F -0.002437650563 -0.000756952861 2.175992734558 2 H 1.027268138820 -0.114476571679 0.385481272326 3 H -0.412112288877 0.946255542570 0.383119771180 4 H -0.610977739694 -0.830579625557 0.381702697101 5 F -0.002326833009 -0.000676781496 -2.553831972390 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 5 Coordinates: 0 C 0.000813895830 0.000269803574 0.761595543048 1 F -0.003649200915 -0.000959742894 2.168906431580 2 H 1.022149884296 -0.113734719327 0.369844547083 3 H -0.409033875152 0.941004313742 0.366041792468 4 H -0.606699822409 -0.825702761829 0.363975407739 5 F -0.003605881649 -0.000900893266 -2.487529721917 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 6 Coordinates: 0 C 0.000991871862 0.000323865593 0.750326610072 1 F -0.004480417476 -0.001178716326 2.161366147011 2 H 1.023339202385 -0.113699222673 0.354121599217 3 H -0.408846903571 0.941773521220 0.349462600253 4 H -0.606640041541 -0.826147241529 0.346953508902 5 F -0.004388711660 -0.001096206285 -2.419396465456 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 7 Coordinates: 0 C 0.001655691106 0.000463890312 0.736688143139 1 F -0.007005994771 -0.001747929834 2.135426080575 2 H 1.036152799233 -0.114590008601 0.345729791562 3 H -0.411712871870 0.952343608036 0.337531774867 4 H -0.611643130576 -0.834737855336 0.333391036740 5 F -0.007471493122 -0.001755704577 -2.345932826883 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 8 Coordinates: 0 C 0.001783834937 0.000504628961 0.726347324937 1 F -0.007912023000 -0.001934833126 2.131021947631 2 H 1.027799838627 -0.113526609475 0.329641472889 3 H -0.407630413540 0.944247016477 0.320514687066 4 H -0.605757487039 -0.827375975879 0.315873351139 5 F -0.008308749986 -0.001938226959 -2.280564783662 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 9 Coordinates: 0 C 0.002063361273 0.000577382499 0.712595867427 1 F -0.009169469465 -0.002260336635 2.118771906725 2 H 1.025018584416 -0.112963927895 0.316923946135 3 H -0.405426158322 0.940953168028 0.306056555739 4 H -0.602712764916 -0.824002514940 0.300442158116 5 F -0.009798552987 -0.002327771057 -2.211956434141 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 10 Coordinates: 0 C 0.002388938885 0.000663997654 0.694806594621 1 F -0.010307705914 -0.002631453407 2.103655154450 2 H 1.023584413415 -0.112522502667 0.306456811420 3 H -0.403842379218 0.938829484592 0.293651573953 4 H -0.600499853580 -0.821535748987 0.286801125083 5 F -0.011348413587 -0.002827777184 -2.142537259528 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 11 Coordinates: 0 C 0.002646303009 0.000768587612 0.680037624841 1 F -0.011301235642 -0.003047701155 2.091157824214 2 H 1.028811512426 -0.112795459863 0.293081468723 3 H -0.405124769999 0.943277451540 0.278944316924 4 H -0.602645932055 -0.824937329962 0.271082053087 5 F -0.012410877740 -0.003289548173 -2.071469287790 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 12 Coordinates: 0 C 0.002891658340 0.000915746089 0.657522043743 1 F -0.011871982357 -0.003591700762 2.075696385513 2 H 1.026089573791 -0.112122036277 0.284437750430 3 H -0.403467830961 0.940188909080 0.268695013355 4 H -0.600078804048 -0.821281744661 0.259048851740 5 F -0.013587614765 -0.004133173468 -2.002566044781 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 13 Coordinates: 0 C 0.002902447970 0.001050762819 0.646592255959 1 F -0.012453264295 -0.004172958745 2.067641944127 2 H 1.028025132892 -0.111953917190 0.267974957459 3 H -0.403832569423 0.942072456328 0.251920311257 4 H -0.600746601275 -0.822220071361 0.241118838288 5 F -0.013920145868 -0.004800271851 -1.932414307092 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 14 Coordinates: 0 C 0.002805069384 0.001190792303 0.632797205256 1 F -0.012511657170 -0.004765366027 2.058324437785 2 H 1.025426637560 -0.111305768691 0.253037874874 3 H -0.402820435362 0.939861898314 0.236976759374 4 H -0.599037578409 -0.819323915112 0.224579495931 5 F -0.013887036004 -0.005681640787 -1.862881773220 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 15 Coordinates: 0 C 0.002467942295 0.001329668174 0.620600086132 1 F -0.011887433886 -0.005343824399 2.050271802726 2 H 1.022729413654 -0.110734401336 0.236291723072 3 H -0.402532748686 0.938101406394 0.221409619681 4 H -0.598079782684 -0.816753290548 0.207374870370 5 F -0.012722390693 -0.006623558285 -1.793114101981 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 16 Coordinates: 0 C 0.002188885756 0.001344157848 0.619744821589 1 F -0.011093576387 -0.005359229426 2.050203755869 2 H 1.021547153397 -0.110684887359 0.233911147204 3 H -0.402964139323 0.937652914435 0.220388720757 4 H -0.598319229510 -0.816210061292 0.206161495570 5 F -0.011384093933 -0.006766894206 -1.787575940989 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 17 Coordinates: 0 C 0.001999497698 0.001370341502 0.619992781801 1 F -0.010547832553 -0.005388913090 2.050530038012 2 H 1.020936881692 -0.110657924093 0.233181937088 3 H -0.403372418738 0.937640794960 0.220825352022 4 H -0.598678027310 -0.816098542747 0.206518518260 5 F -0.010363100788 -0.006889756532 -1.788214627184