------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -239.1000682981 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 14.0000573799 Number of Beta Electrons 14.0000573799 Total number of Electrons 28.0001147597 Exchange energy -21.0832210935 Correlation energy -1.1394449498 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.2226660433 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.1000682981 # ----------------------------------------------------------- $ 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 : 6 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 6.0488 6.0000 -0.0488 3.8430 3.8430 -0.0000 1 0 9.6031 9.0000 -0.6031 0.6363 0.6363 0.0000 2 0 0.9435 1.0000 0.0565 1.0175 1.0175 0.0000 3 0 0.9435 1.0000 0.0565 1.0176 1.0176 0.0000 4 0 0.9435 1.0000 0.0565 1.0176 1.0176 0.0000 5 0 9.5176 9.0000 -0.5176 0.7652 0.7652 -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 0.444057 0 6 2 1 0.973425 0 6 3 1 0.973431 0 6 4 1 0.973402 0 6 5 9 0.478691 1 9 5 9 0.165979 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -239.1108655216 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 2 prop. index: 1 Number of Alpha Electrons 14.0000417969 Number of Beta Electrons 14.0000417969 Total number of Electrons 28.0000835938 Exchange energy -21.0815915645 Correlation energy -1.1398881719 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.2214797364 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.1108655216 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -239.1217146213 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 3 prop. index: 1 Number of Alpha Electrons 14.0000120493 Number of Beta Electrons 14.0000120493 Total number of Electrons 28.0000240986 Exchange energy -21.0881871852 Correlation energy -1.1407287941 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.2289159793 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.1217146213 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 4 prop. index: 1 SCF Energy: -239.1324268826 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 4 prop. index: 1 Number of Alpha Electrons 13.9999785195 Number of Beta Electrons 13.9999785195 Total number of Electrons 27.9999570391 Exchange energy -21.0984412456 Correlation energy -1.1418422772 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.2402835228 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.1324268826 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 5 prop. index: 1 SCF Energy: -239.1433603069 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 5 prop. index: 1 Number of Alpha Electrons 13.9999420241 Number of Beta Electrons 13.9999420241 Total number of Electrons 27.9998840482 Exchange energy -21.1092800314 Correlation energy -1.1430958591 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.2523758905 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.1433603069 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 6 prop. index: 1 SCF Energy: -239.1462884229 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 6 prop. index: 1 Number of Alpha Electrons 13.9999823282 Number of Beta Electrons 13.9999823282 Total number of Electrons 27.9999646565 Exchange energy -21.1119957927 Correlation energy -1.1433683506 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.2553641432 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.1462884229 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 7 prop. index: 1 SCF Energy: -239.1578179113 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 7 prop. index: 1 Number of Alpha Electrons 13.9999549509 Number of Beta Electrons 13.9999549509 Total number of Electrons 27.9999099018 Exchange energy -21.1217599425 Correlation energy -1.1446534966 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.2664134391 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.1578179113 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 8 prop. index: 1 SCF Energy: -239.1633063970 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 8 prop. index: 1 Number of Alpha Electrons 13.9999743368 Number of Beta Electrons 13.9999743368 Total number of Electrons 27.9999486735 Exchange energy -21.1268441861 Correlation energy -1.1452061542 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.2720503403 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.1633063970 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 9 prop. index: 1 SCF Energy: -239.1689113895 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 9 prop. index: 1 Number of Alpha Electrons 13.9999875929 Number of Beta Electrons 13.9999875929 Total number of Electrons 27.9999751858 Exchange energy -21.1320185413 Correlation energy -1.1457749184 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.2777934597 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.1689113895 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 10 prop. index: 1 SCF Energy: -239.1744716343 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 10 prop. index: 1 Number of Alpha Electrons 13.9999985125 Number of Beta Electrons 13.9999985125 Total number of Electrons 27.9999970250 Exchange energy -21.1371597987 Correlation energy -1.1463534691 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.2835132678 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.1744716343 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 11 prop. index: 1 SCF Energy: -239.1799282230 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 11 prop. index: 1 Number of Alpha Electrons 14.0000103334 Number of Beta Electrons 14.0000103334 Total number of Electrons 28.0000206668 Exchange energy -21.1422132167 Correlation energy -1.1469501168 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.2891633336 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.1799282230 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 12 prop. index: 1 SCF Energy: -239.1852186290 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 12 prop. index: 1 Number of Alpha Electrons 14.0000230948 Number of Beta Electrons 14.0000230948 Total number of Electrons 28.0000461895 Exchange energy -21.1469020085 Correlation energy -1.1475592219 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.2944612303 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.1852186290 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 13 prop. index: 1 SCF Energy: -239.1974985387 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 13 prop. index: 1 Number of Alpha Electrons 14.0000183201 Number of Beta Electrons 14.0000183201 Total number of Electrons 28.0000366403 Exchange energy -21.1570663668 Correlation energy -1.1490733109 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3061396777 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.1974985387 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 14 prop. index: 1 SCF Energy: -239.2094979996 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 14 prop. index: 1 Number of Alpha Electrons 14.0000219273 Number of Beta Electrons 14.0000219273 Total number of Electrons 28.0000438547 Exchange energy -21.1706100972 Correlation energy -1.1507602363 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3213703335 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2094979996 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 15 prop. index: 1 SCF Energy: -239.2165125318 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 15 prop. index: 1 Number of Alpha Electrons 14.0000235507 Number of Beta Electrons 14.0000235507 Total number of Electrons 28.0000471014 Exchange energy -21.1798266322 Correlation energy -1.1518328730 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3316595052 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2165125318 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 16 prop. index: 1 SCF Energy: -239.2192418570 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 16 prop. index: 1 Number of Alpha Electrons 14.0000214383 Number of Beta Electrons 14.0000214383 Total number of Electrons 28.0000428766 Exchange energy -21.1847879332 Correlation energy -1.1524060337 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3371939669 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2192418570 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 17 prop. index: 1 SCF Energy: -239.2208782844 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 17 prop. index: 1 Number of Alpha Electrons 14.0000266344 Number of Beta Electrons 14.0000266344 Total number of Electrons 28.0000532688 Exchange energy -21.1879649051 Correlation energy -1.1527415190 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3407064241 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2208782844 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 18 prop. index: 1 SCF Energy: -239.2257877472 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 18 prop. index: 1 Number of Alpha Electrons 14.0000291136 Number of Beta Electrons 14.0000291136 Total number of Electrons 28.0000582273 Exchange energy -21.2094792998 Correlation energy -1.1549484781 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3644277780 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2257877472 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 19 prop. index: 1 SCF Energy: -239.2266814380 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 19 prop. index: 1 Number of Alpha Electrons 14.0000370138 Number of Beta Electrons 14.0000370138 Total number of Electrons 28.0000740276 Exchange energy -21.2109050015 Correlation energy -1.1550752093 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3659802108 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2266814380 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 20 prop. index: 1 SCF Energy: -239.2273497632 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 20 prop. index: 1 Number of Alpha Electrons 14.0000389213 Number of Beta Electrons 14.0000389213 Total number of Electrons 28.0000778425 Exchange energy -21.2129173974 Correlation energy -1.1552515321 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3681689295 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2273497632 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 21 prop. index: 1 SCF Energy: -239.2283963744 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 21 prop. index: 1 Number of Alpha Electrons 14.0000378764 Number of Beta Electrons 14.0000378764 Total number of Electrons 28.0000757527 Exchange energy -21.2138054020 Correlation energy -1.1553152486 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3691206506 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2283963744 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 22 prop. index: 1 SCF Energy: -239.2285328717 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 22 prop. index: 1 Number of Alpha Electrons 14.0000373995 Number of Beta Electrons 14.0000373995 Total number of Electrons 28.0000747990 Exchange energy -21.2138052550 Correlation energy -1.1553099045 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3691151595 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2285328717 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 23 prop. index: 1 SCF Energy: -239.2285871363 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 23 prop. index: 1 Number of Alpha Electrons 14.0000371875 Number of Beta Electrons 14.0000371875 Total number of Electrons 28.0000743750 Exchange energy -21.2141947234 Correlation energy -1.1553339909 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3695287143 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2285871363 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 24 prop. index: 1 SCF Energy: -239.2286554361 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 24 prop. index: 1 Number of Alpha Electrons 14.0000368474 Number of Beta Electrons 14.0000368474 Total number of Electrons 28.0000736947 Exchange energy -21.2154275676 Correlation energy -1.1554051794 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3708327469 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2286554361 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 25 prop. index: 1 SCF Energy: -239.2297507777 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 25 prop. index: 1 Number of Alpha Electrons 14.0000285493 Number of Beta Electrons 14.0000285493 Total number of Electrons 28.0000570986 Exchange energy -21.2169020425 Correlation energy -1.1555486493 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3724506918 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2297507777 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 26 prop. index: 1 SCF Energy: -239.2297523753 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 26 prop. index: 1 Number of Alpha Electrons 14.0000284612 Number of Beta Electrons 14.0000284612 Total number of Electrons 28.0000569225 Exchange energy -21.2168271110 Correlation energy -1.1555411243 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3723682353 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2297523753 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 27 prop. index: 1 SCF Energy: -239.2309507876 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 27 prop. index: 1 Number of Alpha Electrons 14.0000150062 Number of Beta Electrons 14.0000150062 Total number of Electrons 28.0000300125 Exchange energy -21.2154539373 Correlation energy -1.1555200884 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3709740258 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2309507876 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 28 prop. index: 1 SCF Energy: -239.2309534290 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 28 prop. index: 1 Number of Alpha Electrons 14.0000149564 Number of Beta Electrons 14.0000149564 Total number of Electrons 28.0000299128 Exchange energy -21.2155282142 Correlation energy -1.1555200435 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3710482576 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2309534290 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 29 prop. index: 1 SCF Energy: -239.2322879287 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 29 prop. index: 1 Number of Alpha Electrons 13.9999993030 Number of Beta Electrons 13.9999993030 Total number of Electrons 27.9999986059 Exchange energy -21.2140956040 Correlation energy -1.1555076562 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3696032602 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2322879287 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 30 prop. index: 1 SCF Energy: -239.2337716212 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 30 prop. index: 1 Number of Alpha Electrons 13.9999871139 Number of Beta Electrons 13.9999871139 Total number of Electrons 27.9999742277 Exchange energy -21.2122807853 Correlation energy -1.1554866707 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3677674561 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2337716212 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 31 prop. index: 1 SCF Energy: -239.2354104804 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 31 prop. index: 1 Number of Alpha Electrons 13.9999839651 Number of Beta Electrons 13.9999839651 Total number of Electrons 27.9999679303 Exchange energy -21.2105535307 Correlation energy -1.1554890076 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3660425383 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2354104804 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 32 prop. index: 1 SCF Energy: -239.2372067837 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 32 prop. index: 1 Number of Alpha Electrons 13.9999916991 Number of Beta Electrons 13.9999916991 Total number of Electrons 27.9999833983 Exchange energy -21.2087996127 Correlation energy -1.1555101137 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3643097264 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2372067837 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 33 prop. index: 1 SCF Energy: -239.2391546314 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 33 prop. index: 1 Number of Alpha Electrons 14.0000062751 Number of Beta Electrons 14.0000062751 Total number of Electrons 28.0000125502 Exchange energy -21.2069957029 Correlation energy -1.1555514015 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3625471044 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2391546314 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 34 prop. index: 1 SCF Energy: -239.2412407469 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 34 prop. index: 1 Number of Alpha Electrons 14.0000195835 Number of Beta Electrons 14.0000195835 Total number of Electrons 28.0000391669 Exchange energy -21.2051439024 Correlation energy -1.1556149628 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3607588651 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2412407469 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 35 prop. index: 1 SCF Energy: -239.2434444457 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 35 prop. index: 1 Number of Alpha Electrons 14.0000243491 Number of Beta Electrons 14.0000243491 Total number of Electrons 28.0000486982 Exchange energy -21.2032658576 Correlation energy -1.1557038940 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3589697516 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2434444457 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 36 prop. index: 1 SCF Energy: -239.2457296648 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 36 prop. index: 1 Number of Alpha Electrons 14.0000194868 Number of Beta Electrons 14.0000194868 Total number of Electrons 28.0000389736 Exchange energy -21.2013522565 Correlation energy -1.1558196020 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3571718585 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2457296648 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 37 prop. index: 1 SCF Energy: -239.2480629687 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 37 prop. index: 1 Number of Alpha Electrons 14.0000109619 Number of Beta Electrons 14.0000109619 Total number of Electrons 28.0000219238 Exchange energy -21.1994429782 Correlation energy -1.1559666568 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3554096350 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2480629687 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 38 prop. index: 1 SCF Energy: -239.2504142546 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 38 prop. index: 1 Number of Alpha Electrons 14.0000066531 Number of Beta Electrons 14.0000066531 Total number of Electrons 28.0000133061 Exchange energy -21.1975878195 Correlation energy -1.1561509974 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3537388169 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2504142546 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 39 prop. index: 1 SCF Energy: -239.2527585229 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 39 prop. index: 1 Number of Alpha Electrons 14.0000092412 Number of Beta Electrons 14.0000092412 Total number of Electrons 28.0000184824 Exchange energy -21.1958401595 Correlation energy -1.1563786159 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3522187754 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2527585229 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 40 prop. index: 1 SCF Energy: -239.2550622893 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 40 prop. index: 1 Number of Alpha Electrons 14.0000138812 Number of Beta Electrons 14.0000138812 Total number of Electrons 28.0000277625 Exchange energy -21.1942569647 Correlation energy -1.1566549976 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3509119623 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2550622893 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 41 prop. index: 1 SCF Energy: -239.2572900674 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 41 prop. index: 1 Number of Alpha Electrons 14.0000151194 Number of Beta Electrons 14.0000151194 Total number of Electrons 28.0000302388 Exchange energy -21.1928423246 Correlation energy -1.1569824079 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3498247325 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2572900674 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 42 prop. index: 1 SCF Energy: -239.2594109190 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 42 prop. index: 1 Number of Alpha Electrons 14.0000135462 Number of Beta Electrons 14.0000135462 Total number of Electrons 28.0000270925 Exchange energy -21.1916442050 Correlation energy -1.1573645225 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3490087276 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2594109190 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 43 prop. index: 1 SCF Energy: -239.2613898781 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 43 prop. index: 1 Number of Alpha Electrons 14.0000130503 Number of Beta Electrons 14.0000130503 Total number of Electrons 28.0000261006 Exchange energy -21.1907215142 Correlation energy -1.1578079266 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3485294408 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2613898781 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 44 prop. index: 1 SCF Energy: -239.2631778720 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 44 prop. index: 1 Number of Alpha Electrons 14.0000147810 Number of Beta Electrons 14.0000147810 Total number of Electrons 28.0000295620 Exchange energy -21.1901281919 Correlation energy -1.1583193225 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3484475144 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2631778720 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 45 prop. index: 1 SCF Energy: -239.2647019234 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 45 prop. index: 1 Number of Alpha Electrons 14.0000167124 Number of Beta Electrons 14.0000167124 Total number of Electrons 28.0000334248 Exchange energy -21.1899154930 Correlation energy -1.1589041860 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3488196790 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2647019234 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 46 prop. index: 1 SCF Energy: -239.2658565740 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 46 prop. index: 1 Number of Alpha Electrons 14.0000179596 Number of Beta Electrons 14.0000179596 Total number of Electrons 28.0000359192 Exchange energy -21.1901520829 Correlation energy -1.1595667027 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3497187856 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2658565740 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 47 prop. index: 1 SCF Energy: -239.2664875590 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 47 prop. index: 1 Number of Alpha Electrons 14.0000186845 Number of Beta Electrons 14.0000186845 Total number of Electrons 28.0000373691 Exchange energy -21.1909089276 Correlation energy -1.1603108368 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3512197644 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2664875590 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 48 prop. index: 1 SCF Energy: -239.2665459623 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 48 prop. index: 1 Number of Alpha Electrons 14.0000189401 Number of Beta Electrons 14.0000189401 Total number of Electrons 28.0000378802 Exchange energy -21.1913454032 Correlation energy -1.1606716920 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3520170951 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2665459623 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 49 prop. index: 1 SCF Energy: -239.2665481102 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 49 prop. index: 1 Number of Alpha Electrons 14.0000188545 Number of Beta Electrons 14.0000188545 Total number of Electrons 28.0000377090 Exchange energy -21.1911423216 Correlation energy -1.1605904167 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3517327383 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2665481102 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 50 prop. index: 1 SCF Energy: -239.2665482564 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 50 prop. index: 1 Number of Alpha Electrons 14.0000188530 Number of Beta Electrons 14.0000188530 Total number of Electrons 28.0000377060 Exchange energy -21.1911227897 Correlation energy -1.1605933218 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3517161115 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2665482564 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 50 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 5.7401 6.0000 0.2599 3.9076 3.9076 -0.0000 1 0 9.7834 9.0000 -0.7834 0.4150 0.4150 0.0000 2 0 1.0317 1.0000 -0.0317 1.0537 1.0537 0.0000 3 0 1.0340 1.0000 -0.0340 1.0487 1.0487 0.0000 4 0 1.0306 1.0000 -0.0306 1.0558 1.0558 -0.0000 5 0 9.3801 9.0000 -0.3801 0.8864 0.8864 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 0.164883 0 6 2 1 0.966069 0 6 3 1 0.968428 0 6 4 1 0.964884 0 6 5 9 0.843363 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 50 prop. index: 1 Filename : prodotti.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) : 5.1085216017 Electronic Contribution: 0 0 0.006394 1 -0.039872 2 -1.869351 Nuclear Contribution: 0 0 -0.006278 1 0.053375 2 -0.140410 Total Dipole moment: 0 0 0.000116 1 0.013503 2 -2.009761 # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 1 Coordinates: 0 C -0.000006000000 -0.000005000000 0.797858000000 1 F 0.000004000000 0.000003000000 5.177835000000 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 -1.751752000000 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 2 Coordinates: 0 C -0.000081541980 0.000397452377 0.748473132484 1 F 0.000095084686 -0.000524033601 5.156488676404 2 H 1.050182173368 -0.117197374832 0.443552834546 3 H -0.423340298878 0.968655307145 0.443307885614 4 H -0.627037069756 -0.850413449130 0.443632138795 5 F 0.000156652560 -0.000941901960 -1.692620667843 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 3 Coordinates: 0 C -0.000116836973 0.000623592560 0.686562279366 1 F 0.000146061925 -0.000873608599 5.142469374292 2 H 1.069212948661 -0.119040934671 0.455829717848 3 H -0.431027707259 0.986463125673 0.455437260767 4 H -0.638474798291 -0.865603734417 0.455921011619 5 F 0.000235331937 -0.001592440546 -1.653385643891 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 4 Coordinates: 0 C -0.000110286327 0.000658844279 0.622345611533 1 F 0.000165402716 -0.001004281925 5.130363963576 2 H 1.079186640379 -0.120031697442 0.468893829020 3 H -0.435064653850 0.995776630102 0.468478319070 4 H -0.644470135563 -0.873581718277 0.468979506294 5 F 0.000268032646 -0.001841776737 -1.616227229493 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 5 Coordinates: 0 C -0.000258017298 0.000709091643 0.559090076740 1 F 0.000391021318 -0.001082279445 5.118680361205 2 H 1.083645356549 -0.120503964097 0.479997742022 3 H -0.437090683850 0.999997107353 0.479380807873 4 H -0.647392003360 -0.877219797064 0.479971720340 5 F 0.000679326641 -0.001924158390 -1.574286708180 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 6 Coordinates: 0 C -0.000197285579 0.000695044361 0.556073655366 1 F 0.000315404056 -0.001097602170 5.051976639889 2 H 1.083843442469 -0.120478074236 0.497285980505 3 H -0.437098778997 1.000195749236 0.496738607883 4 H -0.647437912712 -0.877324083211 0.497294595829 5 F 0.000550130764 -0.002015033980 -1.556535479473 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 7 Coordinates: 0 C -0.000503585937 0.000832222858 0.494119844698 1 F 0.000757834884 -0.001226314076 5.039535043187 2 H 1.085019911575 -0.120615408598 0.507397649915 3 H -0.438029188469 1.001504275996 0.506426848765 4 H -0.648611624791 -0.878368273954 0.507157583715 5 F 0.001341652738 -0.002150502227 -1.511802970280 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 8 Coordinates: 0 C -0.000452221084 0.000833114164 0.475122880096 1 F 0.000705303901 -0.001279113367 4.978637507500 2 H 1.082605669937 -0.120268490282 0.526771224360 3 H -0.437013275933 0.999338340925 0.525845975546 4 H -0.647129034720 -0.876335874848 0.526551973215 5 F 0.001258557899 -0.002311976592 -1.490095560717 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 9 Coordinates: 0 C -0.000395062932 0.000832850076 0.455608467448 1 F 0.000643889821 -0.001334346994 4.916794293205 2 H 1.078795950055 -0.119759347933 0.546759736321 3 H -0.435425524340 0.995886253689 0.545891285755 4 H -0.644804483760 -0.873165877704 0.546566006486 5 F 0.001160231156 -0.002483531134 -1.468785789213 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 10 Coordinates: 0 C -0.000342291606 0.000833119113 0.436311591690 1 F 0.000587212890 -0.001389104961 4.855246737463 2 H 1.073697766410 -0.119106378477 0.566678498092 3 H -0.433322437121 0.991245968876 0.565864695527 4 H -0.641716001239 -0.868953576015 0.566507371097 5 F 0.001070750666 -0.002654028536 -1.447774893869 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 11 Coordinates: 0 C -0.000320767065 0.000839261262 0.419014236488 1 F 0.000574729169 -0.001437944151 4.793191838611 2 H 1.068005981902 -0.118403898161 0.585496738440 3 H -0.431024543387 0.986062451213 0.584695136430 4 H -0.638319381860 -0.864284949352 0.585323364401 5 F 0.001058981241 -0.002798920811 -1.424887314370 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 12 Coordinates: 0 C -0.000378190174 0.000861129865 0.408605157501 1 F 0.000678407196 -0.001469882842 4.728004273497 2 H 1.064107715366 -0.117952281019 0.600896095988 3 H -0.429568388755 0.982544574563 0.599989102463 4 H -0.636112783792 -0.861137704085 0.600657296153 5 F 0.001248240159 -0.002869836482 -1.395317925603 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 13 Coordinates: 0 C -0.000448794839 0.000680943501 0.359594334480 1 F 0.000912545754 -0.001247120792 4.712478896546 2 H 1.062190472312 -0.118021592419 0.603502541009 3 H -0.429067841064 0.980666302046 0.602304548541 4 H -0.635176179460 -0.859842372292 0.603032736883 5 F 0.001564797297 -0.002260160043 -1.338079057459 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 14 Coordinates: 0 C -0.000520975668 0.000515949926 0.314019829565 1 F 0.001173932010 -0.001026264928 4.695108041937 2 H 1.059911505769 -0.118061906737 0.604915199576 3 H -0.428457133389 0.978462380373 0.603392914429 4 H -0.634053583465 -0.858263898307 0.604186156448 5 F 0.001921254744 -0.001650260326 -1.278788141955 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 15 Coordinates: 0 C -0.000537095371 0.000427360572 0.284145330474 1 F 0.001306680726 -0.000921459597 4.679850383262 2 H 1.054219880946 -0.117564148728 0.609133586816 3 H -0.426327539455 0.973170322344 0.607446040352 4 H -0.630783176095 -0.853773213025 0.608259595020 5 F 0.002096249249 -0.001362861566 -1.246000935924 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 16 Coordinates: 0 C -0.000564145916 0.000375041814 0.271278805138 1 F 0.001417970122 -0.000836426848 4.688854238732 2 H 1.054183428757 -0.117687660182 0.604754975035 3 H -0.426440513511 0.973079635341 0.602903644780 4 H -0.630852966959 -0.853843773372 0.603763216717 5 F 0.002231227506 -0.001110816753 -1.228720880403 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 17 Coordinates: 0 C -0.000488159314 0.000390127164 0.256039114004 1 F 0.001341783655 -0.000927828192 4.661018673728 2 H 1.040038793094 -0.115960982349 0.620100675763 3 H -0.420663297639 0.960119593341 0.618350675590 4 H -0.622368070057 -0.842265167802 0.619127767878 5 F 0.002113950261 -0.001379742161 -1.231802906964 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 18 Coordinates: 0 C -0.000354595455 0.000241396051 0.226901673744 1 F 0.001389926576 -0.000664832763 4.635875294658 2 H 1.039704363859 -0.116246320341 0.615157222037 3 H -0.420539575567 0.959543107832 0.612930960439 4 H -0.622087691138 -0.842223565485 0.613754797923 5 F 0.001862571724 -0.000673785293 -1.161785948801 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 19 Coordinates: 0 C -0.000282623388 0.000130175635 0.237075971745 1 F 0.001401611769 -0.000547814207 4.569881021114 2 H 1.034763585630 -0.115729173743 0.630283950767 3 H -0.418463456526 0.954978897184 0.627722339225 4 H -0.619150758127 -0.838422290489 0.628455481970 5 F 0.001706640642 -0.000433794380 -1.150584764820 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 20 Coordinates: 0 C -0.000194191627 0.000007624639 0.240695380333 1 F 0.001413778105 -0.000433667683 4.522908054491 2 H 1.027531605921 -0.114960154868 0.643020169561 3 H -0.415501330316 0.948244740296 0.640205837726 4 H -0.614862626496 -0.832698544118 0.640873376732 5 F 0.001587764414 -0.000183998266 -1.144868818843 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 21 Coordinates: 0 C -0.000544300353 0.000268699073 0.258781840001 1 F 0.001735278349 -0.000679851112 4.454925056071 2 H 1.026985554395 -0.114727557484 0.654386466773 3 H -0.415658788669 0.948415344040 0.651662768251 4 H -0.614965979659 -0.832426306185 0.652175249151 5 F 0.002423235936 -0.000874328331 -1.129097380247 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 22 Coordinates: 0 C -0.000587928866 0.000304133121 0.262186635046 1 F 0.001774927000 -0.000721215369 4.446326386180 2 H 1.027703240147 -0.114775281400 0.655250197209 3 H -0.415997061291 0.949154191662 0.652543313182 4 H -0.615450566460 -0.833006101118 0.653045611191 5 F 0.002532389470 -0.000979726895 -1.126518142808 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 23 Coordinates: 0 C -0.000496412434 0.000234633944 0.263588022282 1 F 0.001723932760 -0.000666492705 4.443165446639 2 H 1.027879471504 -0.114836602069 0.655430415014 3 H -0.415997887352 0.949179293742 0.652575758591 4 H -0.615473470092 -0.833121826375 0.653133824787 5 F 0.002339365614 -0.000813006537 -1.125059467314 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 24 Coordinates: 0 C -0.000653684950 0.000350422635 0.266029616973 1 F 0.002033459415 -0.000822457436 4.439684479535 2 H 1.027302606015 -0.114684831964 0.655124619086 3 H -0.416132301175 0.949013625925 0.652116900680 4 H -0.615508902897 -0.832705416798 0.652644194615 5 F 0.002933823594 -0.001175342362 -1.122765810890 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 25 Coordinates: 0 C -0.000057621349 -0.000190331377 0.279637627294 1 F 0.001537221722 -0.000264523243 4.372227518007 2 H 1.024650917603 -0.114808150127 0.669080807167 3 H -0.414298075470 0.945588754396 0.664888662871 4 H -0.613136023706 -0.830702167070 0.665797420817 5 F 0.001278581200 0.000352417422 -1.108798036155 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 26 Coordinates: 0 C -0.000538643592 0.000179430098 0.280189137063 1 F 0.002200708907 -0.000642138227 4.372050354460 2 H 1.024494044425 -0.114550339940 0.668901450251 3 H -0.415003837182 0.946353887848 0.664730281357 4 H -0.613876884979 -0.830736719341 0.665403870501 5 F 0.002699612420 -0.000628120438 -1.108441093633 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 27 Coordinates: 0 C -0.001322289699 0.000730752592 0.292387705207 1 F 0.002989620394 -0.001113649889 4.304674711251 2 H 1.022290839223 -0.113994797024 0.683322938233 3 H -0.415069149051 0.945782987018 0.679613699598 4 H -0.613621758916 -0.829394064873 0.679768236132 5 F 0.004707738049 -0.002035227824 -1.096933290423 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 28 Coordinates: 0 C -0.000627209904 0.000154744944 0.293783072082 1 F 0.002648846863 -0.000570505872 4.304299284647 2 H 1.023773251589 -0.114548689426 0.683421603198 3 H -0.415076054668 0.945994498336 0.678245382677 4 H -0.613893559069 -0.830532370945 0.678794898578 5 F 0.003149725189 -0.000521677036 -1.095710241183 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 29 Coordinates: 0 C -0.000857398946 0.000236824707 0.306986502914 1 F 0.003221940110 -0.000608408812 4.236468966019 2 H 1.022767538290 -0.114443870434 0.698033103057 3 H -0.415202959685 0.945610279375 0.692074151109 4 H -0.613918212885 -0.830123096731 0.692402866425 5 F 0.003964093116 -0.000695728104 -1.083131589524 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 30 Coordinates: 0 C -0.000977338405 0.000225500497 0.320352504763 1 F 0.003832864791 -0.000658172849 4.168506815026 2 H 1.022157414733 -0.114369569154 0.712860162348 3 H -0.415500772192 0.945520249459 0.705724069084 4 H -0.614203570261 -0.829978531761 0.706012550602 5 F 0.004666401334 -0.000763476192 -1.070622101823 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 31 Coordinates: 0 C -0.001059268713 0.000259055597 0.334014882196 1 F 0.004306461669 -0.000900718682 4.100429849941 2 H 1.021587480070 -0.114156109863 0.727435363460 3 H -0.415701006358 0.945472717845 0.719155027444 4 H -0.614383055540 -0.829634184029 0.719731566982 5 F 0.005224388871 -0.001064760869 -1.057932690023 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 32 Coordinates: 0 C -0.001105298084 0.000345397070 0.347979878961 1 F 0.004578854487 -0.001363546316 4.032220529047 2 H 1.021227054461 -0.113822396932 0.741714418793 3 H -0.415822317989 0.945604508117 0.732355744332 4 H -0.614490243099 -0.829200278916 0.733675290041 5 F 0.005586950224 -0.001587683022 -1.045111861174 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 33 Coordinates: 0 C -0.001102391391 0.000487004095 0.362200275977 1 F 0.004618904990 -0.002012993976 3.963868839591 2 H 1.021116905526 -0.113409686933 0.755691471094 3 H -0.415868548549 0.945935426394 0.745392590925 4 H -0.614515667478 -0.828732933242 0.747854752651 5 F 0.005725796901 -0.002290816338 -1.032173930238 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 34 Coordinates: 0 C -0.001053803299 0.000662096116 0.376581802999 1 F 0.004448822349 -0.002771802223 3.895391252880 2 H 1.021175658276 -0.112969057192 0.769430746588 3 H -0.415837316657 0.946383049485 0.758375614099 4 H -0.614435280969 -0.828246669018 0.762257381537 5 F 0.005676920299 -0.003081617168 -1.019202798102 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 35 Coordinates: 0 C -0.000971699585 0.000853896180 0.390968195226 1 F 0.004135484251 -0.003555833575 3.826808963824 2 H 1.021268303322 -0.112536661656 0.783082122300 3 H -0.415723386489 0.946828793965 0.771434269586 4 H -0.614229396890 -0.827726493317 0.776829371651 5 F 0.005495695391 -0.003887701598 -1.006288922586 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 36 Coordinates: 0 C -0.000890852263 0.001026552119 0.405339351951 1 F 0.003810165827 -0.004249735236 3.758118022533 2 H 1.021318137581 -0.112164053539 0.796799604657 3 H -0.415579692563 0.947206835312 0.784626475312 4 H -0.613976212644 -0.827248565300 0.791417740298 5 F 0.005293454062 -0.004595033356 -0.993467194751 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 37 Coordinates: 0 C -0.000831240491 0.001179785276 0.419708304421 1 F 0.003580093829 -0.004849272088 3.689311737515 2 H 1.021271201434 -0.111825095309 0.810714932545 3 H -0.415440405505 0.947525050769 0.797936706254 4 H -0.613744723553 -0.826823935550 0.805922888268 5 F 0.005140074286 -0.005230533098 -0.980760569003 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 38 Coordinates: 0 C -0.000800483283 0.001297361470 0.434098376855 1 F 0.003358432593 -0.005390143358 3.620386257356 2 H 1.021160205480 -0.111490045199 0.824703458828 3 H -0.415253678665 0.947779692360 0.811358594850 4 H -0.613495461668 -0.826422500757 0.820472043182 5 F 0.005005985544 -0.005798364516 -0.968184731072 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 39 Coordinates: 0 C -0.000738706228 0.001431690149 0.448352875959 1 F 0.002978915088 -0.006012409219 3.551364841119 2 H 1.021012005446 -0.111086177648 0.838719407729 3 H -0.414928171667 0.947966566192 0.824945416629 4 H -0.613083578229 -0.825866706347 0.835294755254 5 F 0.004734535589 -0.006456963127 -0.955843296690 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 40 Coordinates: 0 C -0.000646710307 0.001569539696 0.462319817469 1 F 0.002425628837 -0.006738945208 3.482277997459 2 H 1.020760734604 -0.110621953694 0.852794062451 3 H -0.414463709108 0.947989412721 0.838732280751 4 H -0.612461014443 -0.825052899914 0.850567984174 5 F 0.004360070417 -0.007169153602 -0.943858142305 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 41 Coordinates: 0 C -0.000493369300 0.001747590498 0.475967012186 1 F 0.001743642160 -0.007573720001 3.413132858561 2 H 1.020377614605 -0.110100818738 0.867046782092 3 H -0.413888235710 0.947829054823 0.852751685489 4 H -0.611632508149 -0.823942628166 0.866227290257 5 F 0.003867856393 -0.007983478417 -0.932291628585 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 42 Coordinates: 0 C -0.000353897840 0.001900024408 0.489503389807 1 F 0.001072861660 -0.008407863924 3.343886724720 2 H 1.019856103179 -0.109603307855 0.881430771204 3 H -0.413314301462 0.947511113769 0.866914306318 4 H -0.610742196958 -0.822702661578 0.882188374617 5 F 0.003456431422 -0.008721304820 -0.921089566666 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 43 Coordinates: 0 C -0.000213492818 0.002100571964 0.503016925294 1 F 0.000495591217 -0.009360811210 3.274511908431 2 H 1.019173143502 -0.109056992876 0.896050438787 3 H -0.412775968822 0.947146978753 0.881145077862 4 H -0.609822452439 -0.821282571255 0.898333425673 5 F 0.003118179359 -0.009571175376 -0.910223776048 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 44 Coordinates: 0 C -0.000171610468 0.002294174803 0.516438982230 1 F 0.000265134469 -0.010470220384 3.205022287335 2 H 1.018119476695 -0.108437518464 0.911091240198 3 H -0.412358559484 0.946694084445 0.895322978212 4 H -0.608975741090 -0.819646658266 0.914734136144 5 F 0.003096299877 -0.010457862133 -0.899775624118 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 45 Coordinates: 0 C -0.000124987805 0.002560077715 0.529658011119 1 F 0.000227322367 -0.011823868924 3.135442797092 2 H 1.016719302055 -0.107680336161 0.926680796878 3 H -0.411916629004 0.946158815595 0.909540126105 4 H -0.608028986763 -0.817687369569 0.931373484753 5 F 0.003098979151 -0.011551318656 -0.889861215948 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 46 Coordinates: 0 C -0.000155147530 0.002697320493 0.542790614150 1 F 0.000298530963 -0.013013838500 3.065758183657 2 H 1.014999269836 -0.107038471745 0.942578993868 3 H -0.411426371950 0.945344562677 0.923887470268 4 H -0.606959343686 -0.815692103493 0.948339786663 5 F 0.003218062367 -0.012321469433 -0.880521048607 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 47 Coordinates: 0 C -0.000049957808 0.002909050172 0.555933072196 1 F 0.000061815534 -0.014111454547 2.995965165295 2 H 1.013203725330 -0.106463159221 0.958712533758 3 H -0.410697617986 0.944344919591 0.938650983571 4 H -0.605492980104 -0.813549455538 0.965421006470 5 F 0.002950015035 -0.013153900457 -0.871848761290 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 48 Coordinates: 0 C -0.000142119140 0.002703465533 0.561940483808 1 F -0.000020114158 -0.013839609550 2.963865336411 2 H 1.012005151413 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