GENERAL INFO
| Title: | /PMoW P01Mo01W08O34-2H-iso-35280 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115187 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2MoO34PW8 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -7 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.36 |
| System | 0.01 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.02 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.76 |
| System | 0.02 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.52 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.29 |
| System | 0.07 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -321.6406 | eV |
| Kinetic Energy | 352.2785 | eV |
| Coulomb (Steric+OrbInt) Energy | -14.6298 | eV |
| XC Energy | -356.7816 | eV |
| Solvation | -61.1222 | eV |
| Total Bonding Energy | -401.8957 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000056550 |
| Orthogonalized Fragments: | 0.00041529288258 |
| SCF: | 0.00029256331110 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -20.92091194 | -0.04446769 | 2.04677080 | 21.02084214 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 71.64394431 | 16.07720347 | -0.12067766 | -44.12214537 | 0.85559166 | -27.52179893 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.709262 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.858 | 40.827 | 194.761 | 284.446 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 116.684 | 118.462 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 183.566 | 189.528 | |
| G (kJ.mol-1 // kcal.mol-1) | -38633.7 // -9233.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.406044 | -3.046510 | -1.799886 |
| W | 3.033914 | -0.621383 | 1.849899 |
| W | -0.098647 | -0.098803 | -3.575728 |
| W | 2.455307 | 2.613003 | 0.066924 |
| W | 0.081262 | -0.073984 | 3.553076 |
| W | 0.452005 | -3.085686 | 1.906061 |
| W | 2.979560 | -0.570518 | -1.925607 |
| W | -0.427548 | 3.154159 | -1.763181 |
| O | -0.159810 | 0.100160 | -5.321934 |
| O | 3.909405 | 3.593633 | 0.021215 |
| O | -0.210332 | 0.172760 | 5.259113 |
| O | 0.454492 | -0.670846 | -1.254094 |
| O | -1.648267 | -0.264402 | 0.251650 |
| O | 0.199507 | 1.530014 | 0.002290 |
| O | 0.634807 | -0.646605 | 1.291024 |
| O | -1.284986 | -3.176826 | 1.637791 |
| O | 0.109848 | 1.751630 | -2.981620 |
| O | -1.711659 | -0.232526 | 2.881435 |
| O | 2.870922 | 1.252716 | -1.266251 |
| O | -2.153326 | 2.247038 | -1.768538 |
| O | 3.360366 | -0.930597 | 0.022968 |
| O | -2.284477 | 2.443802 | 1.660966 |
| O | 0.948951 | -3.287119 | 0.056742 |
| O | 0.055783 | 1.782712 | 2.932610 |
| O | -1.320326 | -3.158760 | -1.474412 |
| O | 2.915358 | 1.298316 | 1.358902 |
| O | -1.822412 | -0.073190 | -3.089090 |
| O | 1.995294 | -0.077462 | -3.433551 |
| O | -0.737637 | 4.488597 | -2.853289 |
| O | 1.437787 | 3.477057 | -1.392136 |
| O | 0.231168 | -2.003944 | 3.545491 |
| O | 2.408819 | -2.338567 | -2.031251 |
| O | -0.884870 | 3.957177 | -0.098374 |
| O | 2.460708 | -2.356546 | 2.165600 |
| O | 0.835234 | -4.668555 | 2.574950 |
| O | 2.004022 | -0.027671 | 3.449966 |
| O | 0.147234 | -2.016358 | -3.465977 |
| O | 1.389099 | 3.544357 | 1.272882 |
| O | 0.786376 | -4.629815 | -2.472964 |
| O | 4.613392 | -0.639575 | -2.560691 |
| O | -0.841946 | 4.515112 | 2.765783 |
| O | 4.648036 | -0.647720 | 2.532658 |
| Mo | -0.665987 | 3.112220 | 1.728512 |
| P | -0.168532 | -0.017371 | 0.051188 |
| H | -1.786842 | -0.256784 | 1.857304 |
| H | -2.105295 | 1.324557 | -2.168424 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 46 |
| 3,-1 | 67 |
| 3,+1 | 33 |
| 3,+3 | 11 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.406044 | -3.046510 | -1.799886 | 0.4361415E+07 |
| 2 | 3.033914 | -0.621383 | 1.849899 | 0.4361415E+07 |
| 3 | -0.098647 | -0.098803 | -3.575728 | 0.4361415E+07 |
| 4 | 2.455307 | 2.613003 | 0.066924 | 0.4361415E+07 |
| 5 | 0.081262 | -0.073984 | 3.553076 | 0.4361415E+07 |
| 6 | 0.452005 | -3.085686 | 1.906061 | 0.4361415E+07 |
| 7 | 2.979560 | -0.570518 | -1.925607 | 0.4361415E+07 |
| 8 | -0.427548 | 3.154159 | -1.763181 | 0.4361415E+07 |
| 9 | -0.159810 | 0.100160 | -5.321934 | 0.3192205E+03 |
| 10 | 3.909405 | 3.593633 | 0.021215 | 0.3192335E+03 |
| 11 | -0.210332 | 0.172760 | 5.259113 | 0.3192663E+03 |
| 12 | 0.454492 | -0.670846 | -1.254094 | 0.3187933E+03 |
| 13 | -1.648267 | -0.264402 | 0.251650 | 0.3189216E+03 |
| 14 | 0.199507 | 1.530014 | 0.002290 | 0.3187961E+03 |
| 15 | 0.634807 | -0.646605 | 1.291024 | 0.3187802E+03 |
| 16 | -1.284986 | -3.176826 | 1.637791 | 0.3192656E+03 |
| 17 | 0.109848 | 1.751630 | -2.981620 | 0.3188481E+03 |
| 18 | -1.711659 | -0.232526 | 2.881435 | 0.3187428E+03 |
| 19 | 2.870922 | 1.252716 | -1.266251 | 0.3188617E+03 |
| 20 | -2.153326 | 2.247038 | -1.768538 | 0.3187133E+03 |
| 21 | 3.360366 | -0.930597 | 0.022968 | 0.3188735E+03 |
| 22 | -2.284477 | 2.443802 | 1.660966 | 0.3194091E+03 |
| 23 | 0.948951 | -3.287119 | 0.056742 | 0.3188113E+03 |
| 24 | 0.055783 | 1.782712 | 2.932610 | 0.3189008E+03 |
| 25 | -1.320326 | -3.158760 | -1.474412 | 0.3192584E+03 |
| 26 | 2.915358 | 1.298316 | 1.358902 | 0.3188693E+03 |
| 27 | -1.822412 | -0.073190 | -3.089090 | 0.3191725E+03 |
| 28 | 1.995294 | -0.077462 | -3.433551 | 0.3189619E+03 |
| 29 | -0.737637 | 4.488597 | -2.853289 | 0.3192495E+03 |
| 30 | 1.437787 | 3.477057 | -1.392136 | 0.3189267E+03 |
| 31 | 0.231168 | -2.003944 | 3.545491 | 0.3189106E+03 |
| 32 | 2.408819 | -2.338567 | -2.031251 | 0.3189819E+03 |
| 33 | -0.884870 | 3.957177 | -0.098374 | 0.3189699E+03 |
| 34 | 2.460708 | -2.356546 | 2.165600 | 0.3189981E+03 |
| 35 | 0.835234 | -4.668555 | 2.574950 | 0.3192133E+03 |
| 36 | 2.004022 | -0.027671 | 3.449966 | 0.3189304E+03 |
| 37 | 0.147234 | -2.016358 | -3.465977 | 0.3188874E+03 |
| 38 | 1.389099 | 3.544357 | 1.272882 | 0.3190211E+03 |
| 39 | 0.786376 | -4.629815 | -2.472964 | 0.3192090E+03 |
| 40 | 4.613392 | -0.639575 | -2.560691 | 0.3192314E+03 |
| 41 | -0.841946 | 4.515112 | 2.765783 | 0.3193427E+03 |
| 42 | 4.648036 | -0.647720 | 2.532658 | 0.3192425E+03 |
| 43 | -0.665987 | 3.112220 | 1.728512 | 0.1240649E+06 |
| 44 | -0.168532 | -0.017371 | 0.051188 | 0.2439622E+04 |
| 45 | -1.786842 | -0.256784 | 1.857304 | 0.4092094E+00 |
| 46 | -2.105295 | 1.324557 | -2.168424 | 0.4337173E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 47 | -1.995197 | 0.869270 | -2.482679 | 0.4568333E-01 | 0.1249016E+00 | 0.8603226E-01 | 0.3220880E+01 | 0.1120839E-01 | 0.3757915E-01 | -0.4393290E-01 | -0.6353747E-02 |
| 49 | -1.714159 | 0.991284 | -0.823118 | 0.5972974E-02 | 0.2303800E-01 | 0.7593418E-03 | 0.5881473E+00 | 0.1342100E+01 | 0.4404239E-02 | -0.3048978E-02 | 0.1355261E-02 |
| 50 | -1.855895 | 1.104415 | 1.016778 | 0.7130634E-02 | 0.2772856E-01 | 0.1255064E-02 | 0.6564969E+00 | 0.1633108E+00 | 0.5379915E-02 | -0.3827690E-02 | 0.1552225E-02 |
| 52 | -1.941247 | 1.115119 | 2.231479 | 0.8614062E-02 | 0.3427995E-01 | 0.2049310E-02 | 0.7276452E+00 | 0.1318171E+00 | 0.6752643E-02 | -0.4935299E-02 | 0.1817344E-02 |
| 55 | -1.286392 | -1.687208 | 0.994492 | 0.5795911E-02 | 0.2183239E-01 | 0.7192588E-03 | 0.5902666E+00 | 0.7770689E+00 | 0.4175686E-02 | -0.2893276E-02 | 0.1282410E-02 |
| 56 | -1.716515 | -0.252997 | 1.351000 | 0.5846393E-01 | 0.1291154E+00 | 0.1383071E+00 | 0.4700188E+01 | 0.1577678E-01 | 0.4680533E-01 | -0.6133182E-01 | -0.1452649E-01 |
| 62 | 0.059706 | 0.906567 | 3.208339 | 0.1341350E+00 | 0.5575289E+00 | 0.9879795E+00 | 0.4344263E+01 | 0.1264817E-01 | 0.1938403E+00 | -0.2482984E+00 | -0.5445811E-01 |
| 64 | 0.172823 | -0.374380 | -2.368725 | 0.4113255E-01 | 0.1578382E+00 | 0.6091112E-01 | 0.2139819E+01 | 0.1298972E-01 | 0.4037909E-01 | -0.4129863E-01 | -0.9195336E-03 |
| 65 | 0.082586 | -0.280560 | -0.475782 | 0.1900271E+00 | 0.5925194E+00 | 0.1774805E+01 | 0.7304711E+01 | 0.8462947E-02 | 0.2790942E+00 | -0.4100585E+00 | -0.1309643E+00 |
| 69 | 0.162863 | -1.099118 | 3.529483 | 0.1453145E+00 | 0.5748767E+00 | 0.1122546E+01 | 0.4814527E+01 | 0.4855658E-01 | 0.2111361E+00 | -0.2785530E+00 | -0.6741692E-01 |
| 71 | -0.131665 | 0.008126 | -4.518474 | 0.2306397E+00 | 0.8477783E+00 | 0.2860181E+01 | 0.7050518E+01 | 0.1204671E-01 | 0.3903496E+00 | -0.5687546E+00 | -0.1784050E+00 |
| 72 | 0.036792 | -1.115529 | -3.497660 | 0.1447824E+00 | 0.5704329E+00 | 0.1114679E+01 | 0.4822457E+01 | 0.4539802E-01 | 0.2096925E+00 | -0.2767768E+00 | -0.6708427E-01 |
| 74 | 0.158279 | -0.267843 | 0.549336 | 0.1828290E+00 | 0.5290140E+00 | 0.1513200E+01 | 0.7671634E+01 | 0.4000257E-02 | 0.2572691E+00 | -0.3822846E+00 | -0.1250156E+00 |
| 75 | 0.345793 | -0.351768 | 2.374321 | 0.4788829E-01 | 0.1839546E+00 | 0.8632283E-01 | 0.2365655E+01 | 0.2040139E-01 | 0.4879131E-01 | -0.5159397E-01 | -0.2802660E-02 |
| 77 | -0.076058 | 0.058560 | 4.474118 | 0.2364841E+00 | 0.8802416E+00 | 0.3044591E+01 | 0.7079692E+01 | 0.2761151E-02 | 0.4063669E+00 | -0.5926734E+00 | -0.1863065E+00 |
| 82 | 1.302691 | 2.032211 | 0.033710 | 0.3688113E-01 | 0.1395212E+00 | 0.4563723E-01 | 0.2018273E+01 | 0.4247532E-01 | 0.3498653E-01 | -0.3509276E-01 | -0.1062298E-03 |
| 89 | 1.799586 | -0.618311 | 1.541367 | 0.4023951E-01 | 0.1552675E+00 | 0.5774499E-01 | 0.2097107E+01 | 0.2199810E-01 | 0.3944510E-01 | -0.4007333E-01 | -0.6282296E-03 |
| 91 | 1.683924 | -0.617607 | -1.568523 | 0.2895128E-01 | 0.1063133E+00 | 0.2398163E-01 | 0.1769315E+01 | 0.7247431E-01 | 0.2555646E-01 | -0.2453459E-01 | 0.1021868E-02 |
| 93 | 2.439646 | -0.306854 | -2.721940 | 0.1732116E+00 | 0.6782877E+00 | 0.1633645E+01 | 0.5467987E+01 | 0.4324810E-01 | 0.2675841E+00 | -0.3655963E+00 | -0.9801220E-01 |
| 95 | 2.473461 | -0.306272 | 2.684845 | 0.1261190E+00 | 0.4951314E+00 | 0.8190050E+00 | 0.4414282E+01 | 0.2383669E-01 | 0.1735906E+00 | -0.2233984E+00 | -0.4980778E-01 |
| 98 | -2.114389 | 1.532142 | -2.078792 | 0.3089378E+00 | -0.1526395E+01 | 0.5229332E+01 | -0.6373794E+01 | 0.5158219E-02 | 0.1509728E+00 | -0.6835443E+00 | -0.5325715E+00 |
| 102 | -1.024380 | -0.081853 | -3.308094 | 0.2120985E+00 | 0.8172568E+00 | 0.2475576E+01 | 0.6360391E+01 | 0.1911551E-01 | 0.3527958E+00 | -0.5012774E+00 | -0.1484816E+00 |
| 103 | -0.860979 | -0.159671 | 3.169059 | 0.1533515E+00 | 0.5831742E+00 | 0.1229504E+01 | 0.5191525E+01 | 0.9526509E-01 | 0.2233442E+00 | -0.3008948E+00 | -0.7755062E-01 |
| 104 | -0.771582 | -0.117956 | 0.134223 | 0.2229101E+00 | 0.9480368E+00 | 0.3228165E+01 | 0.5956678E+01 | 0.2513709E-01 | 0.3933041E+00 | -0.5495989E+00 | -0.1562949E+00 |
| 107 | 0.611563 | -3.900830 | -2.163811 | 0.2286297E+00 | 0.8417688E+00 | 0.2811831E+01 | 0.6998012E+01 | 0.1794788E-01 | 0.3857410E+00 | -0.5610398E+00 | -0.1752988E+00 |
| 108 | 0.658956 | -3.940451 | 2.267659 | 0.2295576E+00 | 0.8362810E+00 | 0.2813323E+01 | 0.7091644E+01 | 0.1557889E-01 | 0.3864888E+00 | -0.5639073E+00 | -0.1774185E+00 |
| 109 | 0.408697 | 3.322599 | 1.477835 | 0.8156833E-01 | 0.3314594E+00 | 0.3187662E+00 | 0.3189471E+01 | 0.1068914E-01 | 0.9929242E-01 | -0.1157200E+00 | -0.1642756E-01 |
| 110 | 0.419610 | -1.825457 | -1.493872 | 0.4283625E-01 | 0.1630199E+00 | 0.6697136E-01 | 0.2216792E+01 | 0.1486762E-01 | 0.4222753E-01 | -0.4370009E-01 | -0.1472561E-02 |
| 111 | 0.531047 | -1.834966 | 1.573679 | 0.3590701E-01 | 0.1313565E+00 | 0.4147432E-01 | 0.2050188E+01 | 0.3701680E-01 | 0.3311381E-01 | -0.3338849E-01 | -0.2746884E-03 |
| 113 | 1.453863 | -2.657210 | -1.915338 | 0.8820843E-01 | 0.3571682E+00 | 0.3785930E+00 | 0.3372282E+01 | 0.5350266E-02 | 0.1097144E+00 | -0.1301367E+00 | -0.2042231E-01 |
| 114 | 1.502209 | -2.687227 | 2.034326 | 0.8498135E-01 | 0.3423997E+00 | 0.3465363E+00 | 0.3305871E+01 | 0.2141897E-02 | 0.1042303E+00 | -0.1228607E+00 | -0.1863041E-01 |
| 115 | 3.240107 | 3.143011 | 0.042207 | 0.2331868E+00 | 0.8494473E+00 | 0.2906917E+01 | 0.7166658E+01 | 0.5543900E-02 | 0.3952287E+00 | -0.5780955E+00 | -0.1828668E+00 |
| 116 | 2.665734 | 1.880173 | -0.634801 | 0.1370316E+00 | 0.5783805E+00 | 0.1053546E+01 | 0.4339444E+01 | 0.8108423E-02 | 0.2009738E+00 | -0.2573526E+00 | -0.5637871E-01 |
| 117 | 3.861946 | -0.608196 | -2.269224 | 0.2334203E+00 | 0.8398662E+00 | 0.2885499E+01 | 0.7260517E+01 | 0.4341005E-02 | 0.3940553E+00 | -0.5781441E+00 | -0.1840888E+00 |
| 118 | 3.905185 | -0.635875 | 2.219105 | 0.2341346E+00 | 0.8567352E+00 | 0.2942911E+01 | 0.7153895E+01 | 0.3413956E-02 | 0.3981639E+00 | -0.5821441E+00 | -0.1839801E+00 |
| 119 | 0.564506 | 3.310596 | -1.553747 | 0.1473486E+00 | 0.5934637E+00 | 0.1174950E+01 | 0.4773045E+01 | 0.4395137E-01 | 0.2169368E+00 | -0.2855077E+00 | -0.6857091E-01 |
| 120 | -1.529155 | 2.753749 | 1.687635 | 0.2182131E+00 | 0.8431084E+00 | 0.2628775E+01 | 0.6464445E+01 | 0.1870341E-01 | 0.3676109E+00 | -0.5244446E+00 | -0.1568338E+00 |
| 121 | -0.525835 | -3.103608 | -1.624484 | 0.2290810E+00 | 0.8894891E+00 | 0.2939030E+01 | 0.6644378E+01 | 0.1411160E-01 | 0.3945024E+00 | -0.5666326E+00 | -0.1721302E+00 |
| 122 | -0.485820 | -3.131657 | 1.762232 | 0.2293691E+00 | 0.8873176E+00 | 0.2938687E+01 | 0.6674603E+01 | 0.1256117E-01 | 0.3946568E+00 | -0.5674842E+00 | -0.1728274E+00 |
| 123 | -1.180520 | -3.163278 | 0.079986 | 0.6520083E-02 | 0.2624364E-01 | 0.1107466E-02 | 0.5975088E+00 | 0.9727632E+00 | 0.5027307E-02 | -0.3493704E-02 | 0.1533603E-02 |
| 124 | -0.115713 | 2.297352 | -0.865201 | 0.3900719E-01 | 0.1480801E+00 | 0.5246376E-01 | 0.2087810E+01 | 0.1742195E-01 | 0.3756182E-01 | -0.3810360E-01 | -0.5417867E-03 |
| 128 | 3.195076 | -0.774541 | 0.869952 | 0.1628564E+00 | 0.6769650E+00 | 0.1508519E+01 | 0.4943732E+01 | 0.2683052E-01 | 0.2522747E+00 | -0.3353082E+00 | -0.8303349E-01 |
| 129 | 2.911366 | 0.393811 | -1.561776 | 0.1396236E+00 | 0.5852557E+00 | 0.1088014E+01 | 0.4424515E+01 | 0.1349313E-01 | 0.2054373E+00 | -0.2645607E+00 | -0.5912339E-01 |
| 130 | 2.960361 | 0.392669 | 1.579005 | 0.1252456E+00 | 0.5274327E+00 | 0.8647871E+00 | 0.4096226E+01 | 0.7307960E-02 | 0.1779256E+00 | -0.2239930E+00 | -0.4606741E-01 |
| 131 | -0.595114 | 3.875110 | -2.351724 | 0.2353876E+00 | 0.8595583E+00 | 0.2973074E+01 | 0.7194108E+01 | 0.2583122E-02 | 0.4009162E+00 | -0.5869428E+00 | -0.1860266E+00 |
| 132 | -0.667333 | 3.564417 | -0.866911 | 0.1569937E+00 | 0.6291480E+00 | 0.1347280E+01 | 0.5004155E+01 | 0.5957224E-01 | 0.2360394E+00 | -0.3147918E+00 | -0.7875242E-01 |
| 133 | -0.769148 | 3.538052 | 0.761934 | 0.1102418E+00 | 0.4223591E+00 | 0.5934141E+00 | 0.4135314E+01 | 0.2229643E-01 | 0.1431677E+00 | -0.1807456E+00 | -0.3757789E-01 |
| 134 | -0.759482 | 3.861793 | 2.281576 | 0.2181319E+00 | 0.7932347E+00 | 0.2513491E+01 | 0.6866628E+01 | 0.1575192E-01 | 0.3591577E+00 | -0.5200068E+00 | -0.1608491E+00 |
| 135 | -0.151448 | 2.394696 | -2.400365 | 0.1424562E+00 | 0.5942919E+00 | 0.1132520E+01 | 0.4505560E+01 | 0.1537759E-01 | 0.2106161E+00 | -0.2726591E+00 | -0.6204308E-01 |
| 136 | -0.231082 | 2.282007 | 0.854783 | 0.3615498E-01 | 0.1386441E+00 | 0.4636064E-01 | 0.1964832E+01 | 0.2022429E-01 | 0.3445786E-01 | -0.3425470E-01 | 0.2031584E-03 |
| 137 | -0.289008 | 2.399418 | 2.351847 | 0.1343120E+00 | 0.5485550E+00 | 0.9681594E+00 | 0.4425044E+01 | 0.1197537E-01 | 0.1925667E+00 | -0.2479946E+00 | -0.5542792E-01 |
| 140 | 1.903155 | 3.056960 | -0.703984 | 0.1306388E+00 | 0.5176791E+00 | 0.8948770E+00 | 0.4477199E+01 | 0.1888198E-01 | 0.1828529E+00 | -0.2362860E+00 | -0.5343310E-01 |
| 141 | 1.871704 | 3.100481 | 0.707929 | 0.1774360E+00 | 0.6944331E+00 | 0.1716237E+01 | 0.5559710E+01 | 0.4675007E-01 | 0.2766074E+00 | -0.3796066E+00 | -0.1029992E+00 |
| 143 | 1.002574 | -0.090792 | -3.482258 | 0.9665093E-01 | 0.3897893E+00 | 0.4621336E+00 | 0.3598542E+01 | 0.1748773E-02 | 0.1234096E+00 | -0.1493719E+00 | -0.2596228E-01 |
| 144 | 1.102732 | -0.054027 | 3.478764 | 0.1492364E+00 | 0.5872207E+00 | 0.1181968E+01 | 0.4927231E+01 | 0.4231287E-01 | 0.2184273E+00 | -0.2900494E+00 | -0.7162211E-01 |
| 145 | -1.330156 | 2.651627 | -1.771318 | 0.1435139E+00 | 0.5409171E+00 | 0.1056439E+01 | 0.5011551E+01 | 0.1121043E+00 | 0.2031043E+00 | -0.2709792E+00 | -0.6787498E-01 |
| 146 | 2.692301 | 1.899625 | 0.746064 | 0.1555200E+00 | 0.6450186E+00 | 0.1368085E+01 | 0.4804904E+01 | 0.2145835E-01 | 0.2366386E+00 | -0.3120226E+00 | -0.7538397E-01 |
| 147 | 2.710831 | -1.544866 | 2.014649 | 0.1793418E+00 | 0.7045183E+00 | 0.1759829E+01 | 0.5578578E+01 | 0.5219961E-01 | 0.2811785E+00 | -0.3862274E+00 | -0.1050489E+00 |
| 148 | 2.659450 | -1.511942 | -1.973628 | 0.1765788E+00 | 0.6878643E+00 | 0.1691727E+01 | 0.5567687E+01 | 0.3813404E-01 | 0.2742196E+00 | -0.3764732E+00 | -0.1022535E+00 |
| 150 | -0.016668 | 0.605707 | 0.029809 | 0.1886368E+00 | 0.5769754E+00 | 0.1703666E+01 | 0.7410256E+01 | 0.7415934E-02 | 0.2743099E+00 | -0.4043759E+00 | -0.1300660E+00 |
| 151 | 0.009469 | 0.878942 | -3.246807 | 0.1355472E+00 | 0.5576959E+00 | 0.1009494E+01 | 0.4419434E+01 | 0.1174471E-01 | 0.1956452E+00 | -0.2518663E+00 | -0.5622118E-01 |
| 152 | 0.272632 | -2.483847 | -2.671683 | 0.1314001E+00 | 0.5111541E+00 | 0.8945156E+00 | 0.4578475E+01 | 0.2901398E-01 | 0.1827051E+00 | -0.2376217E+00 | -0.5491660E-01 |
| 153 | 0.339281 | -2.496262 | 2.763623 | 0.1313012E+00 | 0.5102943E+00 | 0.8908465E+00 | 0.4580436E+01 | 0.2532649E-01 | 0.1824395E+00 | -0.2373054E+00 | -0.5486591E-01 |
| 154 | 3.168454 | -0.752128 | -0.891868 | 0.1149643E+00 | 0.4828103E+00 | 0.7156135E+00 | 0.3879492E+01 | 0.1272401E-01 | 0.1585125E+00 | -0.1963224E+00 | -0.3780991E-01 |
| 155 | 0.684695 | -3.162418 | -0.810070 | 0.1366008E+00 | 0.5641072E+00 | 0.1030539E+01 | 0.4425955E+01 | 0.6368546E-02 | 0.1980476E+00 | -0.2550684E+00 | -0.5702078E-01 |
| 156 | 0.705942 | -3.181267 | 0.918456 | 0.1453528E+00 | 0.5979321E+00 | 0.1173776E+01 | 0.4630915E+01 | 0.6813193E-02 | 0.2150292E+00 | -0.2805754E+00 | -0.6554619E-01 |
| 157 | -1.767981 | -0.251406 | 2.084845 | 0.2881882E+00 | -0.1378165E+01 | 0.4526891E+01 | -0.6286934E+01 | 0.1007171E-02 | 0.1313239E+00 | -0.6071890E+00 | -0.4758652E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 48 | -1.677973 | 0.397032 | -1.361044 | 0.4630498E-02 | 0.1740259E-01 | 0.2738294E-03 | 0.5093842E+00 | -0.1581213E+01 | 0.3269790E-02 | -0.2188933E-02 | 0.1080857E-02 |
| 51 | -1.877766 | 0.919082 | 1.479602 | 0.6468780E-02 | 0.2549374E-01 | 0.6544246E-03 | 0.6070394E+00 | -0.1862384E+01 | 0.4893778E-02 | -0.3414121E-02 | 0.1479657E-02 |
| 53 | -1.359442 | -1.484733 | 1.568713 | 0.4952610E-02 | 0.1939746E-01 | 0.3094820E-03 | 0.5112012E+00 | -0.1365719E+01 | 0.3646077E-02 | -0.2442789E-02 | 0.1203288E-02 |
| 54 | 1.412442 | -1.427483 | -2.842026 | 0.1212307E-01 | 0.5623788E-01 | 0.2002533E-02 | 0.7839203E+00 | -0.1219728E+01 | 0.1120990E-01 | -0.8360325E-02 | 0.2849573E-02 |
| 57 | -1.030809 | -1.641147 | 1.024833 | 0.5716335E-02 | 0.2197064E-01 | 0.5222535E-03 | 0.5731917E+00 | -0.2274979E+01 | 0.4186498E-02 | -0.2880336E-02 | 0.1306162E-02 |
| 60 | 1.470632 | 1.423693 | -2.118070 | 0.5232560E-02 | 0.2149251E-01 | 0.5833665E-03 | 0.5056497E+00 | -0.9892330E+01 | 0.4034905E-02 | -0.2696683E-02 | 0.1338222E-02 |
| 61 | 3.015901 | 0.534351 | 0.048609 | 0.1254079E-01 | 0.6241564E-01 | 0.2600467E-02 | 0.7473567E+00 | -0.1253448E+01 | 0.1234622E-01 | -0.9088533E-02 | 0.3257689E-02 |
| 63 | -1.405577 | 1.276771 | 0.900808 | 0.6494272E-02 | 0.2593528E-01 | 0.6327870E-03 | 0.6006292E+00 | -0.1694427E+01 | 0.4971608E-02 | -0.3459397E-02 | 0.1512211E-02 |
| 66 | 0.579626 | -1.731915 | 0.029464 | 0.8536077E-02 | 0.3634180E-01 | 0.1005221E-02 | 0.6760371E+00 | -0.1394052E+01 | 0.7080651E-02 | -0.5075851E-02 | 0.2004800E-02 |
| 68 | -0.756914 | -0.321656 | 1.684865 | 0.1472143E-01 | 0.6520789E-01 | 0.3842119E-02 | 0.9344646E+00 | -0.1614504E+01 | 0.1340692E-01 | -0.1051186E-01 | 0.2895055E-02 |
| 70 | 1.308462 | -1.709183 | 1.714454 | 0.2272378E-01 | 0.8451922E-01 | 0.8638830E-02 | 0.1486365E+01 | -0.2482047E+01 | 0.1932097E-01 | -0.1751214E-01 | 0.1808835E-02 |
| 78 | 1.388352 | -1.511453 | -1.629869 | 0.2233530E-01 | 0.8816290E-01 | 0.1109976E-01 | 0.1384565E+01 | -0.6932200E+01 | 0.1977996E-01 | -0.1751918E-01 | 0.2260771E-02 |
| 79 | 0.120686 | 0.950400 | 1.573699 | 0.8804714E-02 | 0.3632564E-01 | 0.1033291E-02 | 0.7121836E+00 | -0.1421603E+01 | 0.7132212E-02 | -0.5183014E-02 | 0.1949198E-02 |
| 80 | 1.423449 | 1.665115 | 2.005763 | 0.5095112E-02 | 0.2092383E-01 | 0.5112895E-03 | 0.4968533E+00 | -0.3468591E+01 | 0.3920475E-02 | -0.2609992E-02 | 0.1310483E-02 |
| 81 | 0.870873 | 2.464925 | -0.632441 | 0.2309586E-01 | 0.8852758E-01 | 0.1060932E-01 | 0.1458002E+01 | -0.3937288E+01 | 0.2013265E-01 | -0.1813341E-01 | 0.1999241E-02 |
| 83 | -1.541502 | 1.066967 | -0.801512 | 0.5942901E-02 | 0.2342224E-01 | 0.6342385E-03 | 0.5736525E+00 | -0.3018623E+01 | 0.4463549E-02 | -0.3071539E-02 | 0.1392011E-02 |
| 84 | 0.524854 | 2.556120 | 0.787779 | 0.2200947E-01 | 0.8303990E-01 | 0.8285093E-02 | 0.1434418E+01 | -0.2450744E+01 | 0.1880306E-01 | -0.1684615E-01 | 0.1956911E-02 |
| 85 | -0.367999 | 2.705483 | 0.179498 | 0.2310446E-01 | 0.8889151E-01 | 0.1028751E-01 | 0.1452934E+01 | -0.3169753E+01 | 0.2019665E-01 | -0.1817042E-01 | 0.2026229E-02 |
| 87 | 1.450521 | 0.759418 | 0.848767 | 0.7614809E-02 | 0.3152089E-01 | 0.7392469E-03 | 0.6443369E+00 | -0.1373101E+01 | 0.6099736E-02 | -0.4319247E-02 | 0.1780488E-02 |
| 88 | 1.706625 | -0.667404 | -0.072811 | 0.6751978E-02 | 0.2721902E-01 | 0.5594323E-03 | 0.6106499E+00 | -0.1386736E+01 | 0.5229058E-02 | -0.3653360E-02 | 0.1575698E-02 |
| 90 | 1.482504 | -1.408863 | 2.886692 | 0.1265087E-01 | 0.5932581E-01 | 0.2167484E-02 | 0.7978169E+00 | -0.1195156E+01 | 0.1185977E-01 | -0.8888079E-02 | 0.2971687E-02 |
| 92 | 1.222425 | -0.377512 | -2.301836 | 0.2124761E-01 | 0.8096311E-01 | 0.9102347E-02 | 0.1387319E+01 | -0.4856383E+01 | 0.1817392E-01 | -0.1610706E-01 | 0.2066858E-02 |
| 96 | 1.408099 | 0.665983 | -0.833519 | 0.7545130E-02 | 0.3103302E-01 | 0.7434278E-03 | 0.6445159E+00 | -0.1409600E+01 | 0.6005557E-02 | -0.4252858E-02 | 0.1752699E-02 |
| 97 | 2.112873 | -2.072559 | 0.012571 | 0.4554193E-02 | 0.1852845E-01 | 0.4080160E-03 | 0.4653643E+00 | -0.4036418E+01 | 0.3447346E-02 | -0.2262578E-02 | 0.1184768E-02 |
| 100 | -1.218363 | 1.275428 | -2.604903 | 0.1504486E-01 | 0.6996975E-01 | 0.3868530E-02 | 0.9029904E+00 | -0.1435756E+01 | 0.1429421E-01 | -0.1109598E-01 | 0.3198229E-02 |
| 101 | -1.507241 | 1.250528 | 2.376599 | 0.7696813E-02 | 0.3437219E-01 | 0.1024193E-02 | 0.6015303E+00 | -0.1545002E+01 | 0.6590195E-02 | -0.4587342E-02 | 0.2002853E-02 |
| 105 | 0.120925 | 0.944808 | -1.574199 | 0.8130038E-02 | 0.3394148E-01 | 0.8683410E-03 | 0.6673751E+00 | -0.1384582E+01 | 0.6600734E-02 | -0.4716098E-02 | 0.1884636E-02 |
| 106 | 0.585478 | 3.480986 | -0.039208 | 0.1219104E-01 | 0.5647536E-01 | 0.2016575E-02 | 0.7879326E+00 | -0.1218065E+01 | 0.1126667E-01 | -0.8414511E-02 | 0.2852164E-02 |
| 112 | -0.933034 | -3.161792 | 0.076572 | 0.6424362E-02 | 0.2802864E-01 | 0.8707007E-03 | 0.5458347E+00 | -0.2342013E+01 | 0.5308899E-02 | -0.3610637E-02 | 0.1698262E-02 |
| 125 | 1.447002 | -0.373453 | 2.259110 | 0.2567158E-01 | 0.9950202E-01 | 0.1319298E-01 | 0.1547161E+01 | -0.3499673E+01 | 0.2299807E-01 | -0.2112064E-01 | 0.1877433E-02 |
| 138 | 0.271042 | -1.350321 | -2.314546 | 0.2602746E-01 | 0.1055044E+00 | 0.1600067E-01 | 0.1493008E+01 | -0.7188024E+01 | 0.2414735E-01 | -0.2191861E-01 | 0.2228744E-02 |
| 139 | 0.414161 | -1.486801 | 2.275792 | 0.2455253E-01 | 0.9133505E-01 | 0.1099484E-01 | 0.1564838E+01 | -0.3238321E+01 | 0.2117770E-01 | -0.1952164E-01 | 0.1656063E-02 |
| 149 | -1.176281 | -2.112755 | 0.072741 | 0.2931629E-02 | 0.1078657E-01 | 0.6427710E-04 | 0.3836292E+00 | -0.1088902E+01 | 0.1970180E-02 | -0.1243718E-02 | 0.7264623E-03 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | -0.985219 | -2.093518 | 0.072421 | 0.2921666E-02 | 0.1104782E-01 | 0.5701611E-04 | 0.3724381E+00 | -0.8974770E+00 | 0.2012746E-02 | -0.1263537E-02 | 0.7492087E-03 |
| 59 | -1.156459 | -1.444593 | 1.594903 | 0.4916273E-02 | 0.1979201E-01 | 0.2358041E-03 | 0.4948989E+00 | -0.5572299E+00 | 0.3706795E-02 | -0.2465588E-02 | 0.1241207E-02 |
| 67 | 1.115092 | 1.092779 | -1.638784 | 0.4220404E-02 | 0.1757927E-01 | 0.1334380E-03 | 0.4320517E+00 | -0.2822487E+00 | 0.3246344E-02 | -0.2097869E-02 | 0.1148475E-02 |
| 73 | 1.148090 | 1.190083 | 1.643592 | 0.4284542E-02 | 0.1785270E-01 | 0.1446622E-03 | 0.4362646E+00 | -0.2809776E+00 | 0.3299971E-02 | -0.2136767E-02 | 0.1163204E-02 |
| 76 | -1.062801 | 0.697998 | -1.479926 | 0.4213833E-02 | 0.1696686E-01 | 0.1485604E-03 | 0.4464855E+00 | -0.7189972E+00 | 0.3143454E-02 | -0.2045193E-02 | 0.1098261E-02 |
| 86 | 1.813766 | 0.276263 | 0.007654 | 0.4233050E-02 | 0.1732635E-01 | 0.1122935E-03 | 0.4405500E+00 | -0.3087592E+00 | 0.3205771E-02 | -0.2079956E-02 | 0.1125815E-02 |
| 94 | 1.670787 | -1.625843 | -0.051236 | 0.3856951E-02 | 0.1611010E-01 | 0.1157707E-03 | 0.4057468E+00 | -0.1591486E+00 | 0.2957376E-02 | -0.1887227E-02 | 0.1070149E-02 |
| 99 | -1.066025 | 0.999597 | 1.584262 | 0.4763433E-02 | 0.1948577E-01 | 0.1570851E-03 | 0.4769018E+00 | -0.4091177E+00 | 0.3634829E-02 | -0.2398214E-02 | 0.1236614E-02 |
| 126 | 1.328655 | -1.301438 | 2.603814 | 0.1217729E-01 | 0.5549148E-01 | 0.1207019E-02 | 0.8003957E+00 | -0.5614496E+00 | 0.1109921E-01 | -0.8325551E-02 | 0.2773659E-02 |
| 127 | 1.238983 | -1.275124 | -2.537390 | 0.1148964E-01 | 0.5170853E-01 | 0.1012527E-02 | 0.7796420E+00 | -0.4680595E+00 | 0.1029784E-01 | -0.7668556E-02 | 0.2629288E-02 |
| 142 | 0.506667 | 3.122848 | -0.013792 | 0.1161704E-01 | 0.5205948E-01 | 0.1051217E-02 | 0.7887494E+00 | -0.4701999E+00 | 0.1038749E-01 | -0.7760113E-02 | 0.2627378E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 110 | 1 | 13 | 2.438035 | 2.439237 | 28 |
| 2 | 155 | 1 | 24 | 1.949284 | 1.949650 | 23 |
| 3 | 121 | 1 | 26 | 1.760365 | 1.760406 | 21 |
| 4 | 113 | 1 | 33 | 2.136778 | 2.137349 | 27 |
| 5 | 152 | 1 | 39 | 1.975869 | 1.976437 | 24 |
| 6 | 107 | 1 | 41 | 1.761971 | 1.761996 | 22 |
| 7 | 71 | 2 | 5 | 1.758568 | 1.758592 | 22 |
| 8 | 136 | 3 | 15 | 2.496457 | 2.497612 | 29 |
| 9 | 120 | 3 | 23 | 1.752385 | 1.752505 | 21 |
| 10 | 137 | 3 | 25 | 1.933493 | 1.933954 | 23 |
| 11 | 133 | 3 | 34 | 2.024691 | 2.025393 | 24 |
| 12 | 109 | 3 | 40 | 2.148888 | 2.149594 | 25 |
| 13 | 134 | 3 | 43 | 1.753568 | 1.753606 | 25 |
| 14 | 89 | 4 | 16 | 2.463471 | 2.464704 | 29 |
| 15 | 128 | 4 | 22 | 1.881452 | 1.881890 | 23 |
| 16 | 130 | 4 | 27 | 1.985038 | 1.985414 | 23 |
| 17 | 147 | 4 | 35 | 1.854460 | 1.854859 | 22 |
| 18 | 95 | 4 | 38 | 1.993335 | 1.993845 | 23 |
| 19 | 118 | 4 | 44 | 1.752782 | 1.752794 | 22 |
| 20 | 64 | 5 | 13 | 2.454217 | 2.455314 | 27 |
| 21 | 151 | 5 | 18 | 1.954619 | 1.954938 | 23 |
| 22 | 102 | 5 | 28 | 1.791323 | 1.791418 | 22 |
| 23 | 143 | 5 | 29 | 2.098870 | 2.099371 | 25 |
| 24 | 72 | 5 | 39 | 1.936368 | 1.936917 | 23 |
| 25 | 115 | 6 | 8 | 1.754459 | 1.754466 | 22 |
| 26 | 82 | 6 | 15 | 2.503133 | 2.504305 | 29 |
| 27 | 116 | 6 | 20 | 1.949480 | 1.949912 | 25 |
| 28 | 146 | 6 | 27 | 1.899804 | 1.900216 | 23 |
| 29 | 140 | 6 | 31 | 1.977573 | 1.978060 | 23 |
| 30 | 141 | 6 | 40 | 1.859719 | 1.860113 | 22 |
| 31 | 77 | 7 | 9 | 1.748277 | 1.748283 | 23 |
| 32 | 75 | 7 | 16 | 2.398164 | 2.399630 | 29 |
| 33 | 103 | 7 | 19 | 1.921146 | 1.922246 | 23 |
| 34 | 62 | 7 | 25 | 1.957792 | 1.958284 | 26 |
| 35 | 69 | 7 | 32 | 1.935788 | 1.936287 | 23 |
| 36 | 144 | 7 | 38 | 1.926080 | 1.926673 | 25 |
| 37 | 111 | 10 | 16 | 2.522063 | 2.523063 | 29 |
| 38 | 122 | 10 | 17 | 1.759946 | 1.759987 | 21 |
| 39 | 156 | 10 | 24 | 1.925490 | 1.925872 | 23 |
| 40 | 153 | 10 | 32 | 1.976528 | 1.977083 | 25 |
| 41 | 114 | 10 | 35 | 2.152648 | 2.153128 | 25 |
| 42 | 108 | 10 | 37 | 1.760611 | 1.760641 | 22 |
| 43 | 91 | 11 | 13 | 2.614759 | 2.615623 | 29 |
| 44 | 129 | 11 | 20 | 1.941838 | 1.942277 | 23 |
| 45 | 154 | 11 | 22 | 2.017825 | 2.018208 | 25 |
| 46 | 93 | 11 | 29 | 1.867024 | 1.867392 | 24 |
| 47 | 148 | 11 | 33 | 1.860887 | 1.861306 | 22 |
| 48 | 117 | 11 | 42 | 1.754282 | 1.754299 | 22 |
| 49 | 124 | 12 | 15 | 2.479503 | 2.480650 | 29 |
| 50 | 135 | 12 | 18 | 1.934031 | 1.934612 | 27 |
| 51 | 145 | 12 | 21 | 1.949668 | 1.950587 | 23 |
| 52 | 131 | 12 | 30 | 1.750776 | 1.750779 | 21 |
| 53 | 119 | 12 | 31 | 1.929096 | 1.929599 | 23 |
| 54 | 132 | 12 | 34 | 1.904091 | 1.904675 | 25 |
| 55 | 65 | 13 | 36 | 1.587120 | 1.587132 | 21 |
| 56 | 55 | 14 | 17 | 3.245854 | 3.274558 | 35 |
| 57 | 49 | 14 | 21 | 3.262449 | 3.299431 | 35 |
| 58 | 50 | 14 | 23 | 3.118542 | 3.132432 | 35 |
| 59 | 104 | 14 | 36 | 1.513547 | 1.513591 | 21 |
| 60 | 56 | 14 | 45 | 1.611641 | 1.615469 | 24 |
| 61 | 150 | 15 | 36 | 1.591302 | 1.591334 | 21 |
| 62 | 74 | 16 | 36 | 1.605766 | 1.605800 | 21 |
| 63 | 123 | 17 | 26 | 3.112456 | 3.125818 | 33 |
| 64 | 52 | 19 | 23 | 2.996730 | 3.002528 | 34 |
| 65 | 157 | 19 | 45 | 1.027174 | 1.027239 | 18 |
| 66 | 98 | 21 | 46 | 1.006571 | 1.006646 | 19 |
| 67 | 47 | 28 | 46 | 1.697453 | 1.700420 | 24 |
Timing
| Factor | |
|---|---|
| Cpu | 53417.19 |
| System | 551.41 |
| Elapsed | 55108.77 |
Report data
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