GENERAL INFO
| Title: | /AsMoW As01Mo05W04O31-2H-iso-161313 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115643 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2AsMo5O31W4 |
| 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: | -1 |
| 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 | 0.54 |
| System | 0.04 |
| Elapsed | 0.78 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.01 |
| System | 0.05 |
| Elapsed | 1.27 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.08 |
| System | 0.03 |
| Elapsed | 1.44 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.80 |
| System | 0.05 |
| Elapsed | 2.09 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.04 |
| Elapsed | 0.95 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -287.6388 | eV |
| Kinetic Energy | 318.2615 | eV |
| Coulomb (Steric+OrbInt) Energy | -101.9908 | eV |
| XC Energy | -269.0379 | eV |
| Solvation | -2.6462 | eV |
| Total Bonding Energy | -343.0521 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000062763 |
| Orthogonalized Fragments: | 0.00044109877322 |
| SCF: | 0.00022847212717 |
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 |
|---|---|---|---|
| -0.59239382 | 6.65783355 | 7.37469479 | 9.95307998 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -25.19058765 | -28.70746875 | -3.95646109 | -2.72428407 | 11.13432268 | 27.91487172 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.330775 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.331 | 40.238 | 198.712 | 287.281 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 108.473 | 110.250 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 177.039 | 183.000 | |
| G (kJ.mol-1 // kcal.mol-1) | -32994.1 // -7885.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.612939 | -2.814496 | 2.135818 |
| Mo | 1.157879 | 1.383944 | -2.428325 |
| Mo | 2.183718 | 3.368501 | 1.817399 |
| Mo | 2.103837 | 0.398310 | 3.585003 |
| Mo | 1.303447 | -2.123364 | -1.113867 |
| O | -3.016117 | -3.356066 | -0.607664 |
| O | 1.954361 | 1.546314 | -3.929327 |
| O | 2.725468 | 4.942027 | 2.215011 |
| O | -0.191094 | -1.032115 | 0.701286 |
| O | -1.525925 | 1.050055 | 2.168973 |
| O | -0.513418 | 1.420672 | -0.486125 |
| O | 1.295090 | 1.126916 | 1.522256 |
| O | 0.451074 | 0.914430 | 4.387907 |
| O | -2.323573 | -0.576239 | -1.068684 |
| O | 2.234944 | -3.150576 | -2.120757 |
| O | 1.109678 | -0.570242 | -2.143022 |
| O | 5.083399 | 0.464513 | -0.140078 |
| O | 2.726036 | -0.998067 | -0.107926 |
| O | -2.021079 | 3.756960 | 0.829964 |
| O | 1.387137 | -1.307096 | 3.052829 |
| O | 0.694262 | 3.725440 | 0.643600 |
| O | -0.867334 | 5.296691 | -1.192272 |
| O | 2.554382 | 1.419148 | -1.190563 |
| O | -3.244066 | -1.490267 | 1.367166 |
| O | -0.357454 | -2.784892 | -1.177945 |
| O | -3.520093 | 0.850349 | -3.185456 |
| O | -0.742653 | 0.908729 | -3.194916 |
| O | 2.375907 | 2.455983 | 3.411442 |
| O | 1.617314 | -3.193805 | 0.687050 |
| O | -2.212721 | 2.818342 | -1.690158 |
| O | 3.576592 | 0.301355 | 2.246676 |
| O | 3.054900 | 0.074569 | 4.958879 |
| O | 3.530821 | 2.640007 | 0.850178 |
| O | -1.111389 | -3.200820 | 1.557515 |
| O | 0.480078 | 3.097938 | -2.094591 |
| O | 0.933375 | -4.095304 | 3.224413 |
| W | -0.778695 | 3.693727 | -0.593722 |
| W | 3.448553 | 0.602978 | 0.372806 |
| W | -2.129589 | -2.092601 | 0.186800 |
| W | -2.186284 | 0.982527 | -2.103815 |
| As | -0.346613 | 0.673494 | 1.100979 |
| H | -2.597229 | 4.542662 | 0.936363 |
| H | 0.470233 | 0.927170 | 5.370599 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 43 |
| 3,-1 | 60 |
| 3,+1 | 21 |
| 3,+3 | 3 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.612939 | -2.814496 | 2.135818 | 0.1240649E+06 |
| 2 | 1.157879 | 1.383944 | -2.428325 | 0.1240647E+06 |
| 3 | 2.183718 | 3.368501 | 1.817399 | 0.1240649E+06 |
| 4 | 2.103837 | 0.398310 | 3.585003 | 0.1240647E+06 |
| 5 | 1.303447 | -2.123364 | -1.113867 | 0.1240646E+06 |
| 6 | -3.016117 | -3.356066 | -0.607664 | 0.3193743E+03 |
| 7 | 1.954361 | 1.546314 | -3.929327 | 0.3196034E+03 |
| 8 | 2.725468 | 4.942027 | 2.215011 | 0.3195867E+03 |
| 9 | -0.191094 | -1.032115 | 0.701286 | 0.3190185E+03 |
| 10 | -1.525925 | 1.050055 | 2.168973 | 0.3194137E+03 |
| 11 | -0.513418 | 1.420672 | -0.486125 | 0.3189862E+03 |
| 12 | 1.295090 | 1.126916 | 1.522256 | 0.3189976E+03 |
| 13 | 0.451074 | 0.914430 | 4.387907 | 0.3188901E+03 |
| 14 | -2.323573 | -0.576239 | -1.068684 | 0.3187712E+03 |
| 15 | 2.234944 | -3.150576 | -2.120757 | 0.3195648E+03 |
| 16 | 1.109678 | -0.570242 | -2.143022 | 0.3190047E+03 |
| 17 | 5.083399 | 0.464513 | -0.140078 | 0.3194486E+03 |
| 18 | 2.726036 | -0.998067 | -0.107926 | 0.3190018E+03 |
| 19 | -2.021079 | 3.756960 | 0.829964 | 0.3187320E+03 |
| 20 | 1.387137 | -1.307096 | 3.052829 | 0.3189397E+03 |
| 21 | 0.694262 | 3.725440 | 0.643600 | 0.3188671E+03 |
| 22 | -0.867334 | 5.296691 | -1.192272 | 0.3194898E+03 |
| 23 | 2.554382 | 1.419148 | -1.190563 | 0.3189780E+03 |
| 24 | -3.244066 | -1.490267 | 1.367166 | 0.3194091E+03 |
| 25 | -0.357454 | -2.784892 | -1.177945 | 0.3192921E+03 |
| 26 | -3.520093 | 0.850349 | -3.185456 | 0.3194279E+03 |
| 27 | -0.742653 | 0.908729 | -3.194916 | 0.3191174E+03 |
| 28 | 2.375907 | 2.455983 | 3.411442 | 0.3191759E+03 |
| 29 | 1.617314 | -3.193805 | 0.687050 | 0.3192210E+03 |
| 30 | -2.212721 | 2.818342 | -1.690158 | 0.3190050E+03 |
| 31 | 3.576592 | 0.301355 | 2.246676 | 0.3190631E+03 |
| 32 | 3.054900 | 0.074569 | 4.958879 | 0.3196479E+03 |
| 33 | 3.530821 | 2.640007 | 0.850178 | 0.3191878E+03 |
| 34 | -1.111389 | -3.200820 | 1.557515 | 0.3190833E+03 |
| 35 | 0.480078 | 3.097938 | -2.094591 | 0.3191047E+03 |
| 36 | 0.933375 | -4.095304 | 3.224413 | 0.3195878E+03 |
| 37 | -0.778695 | 3.693727 | -0.593722 | 0.4361414E+07 |
| 38 | 3.448553 | 0.602978 | 0.372806 | 0.4361414E+07 |
| 39 | -2.129589 | -2.092601 | 0.186800 | 0.4361414E+07 |
| 40 | -2.186284 | 0.982527 | -2.103815 | 0.4361415E+07 |
| 41 | -0.346613 | 0.673494 | 1.100979 | 0.4276111E+05 |
| 42 | -2.597229 | 4.542662 | 0.936363 | 0.4509258E+00 |
| 43 | 0.470233 | 0.927170 | 5.370599 | 0.4522941E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 44 | -2.732776 | -1.767338 | 0.826419 | 0.2476162E+00 | 0.9271196E+00 | 0.3378690E+01 | 0.7257312E+01 | 0.2025596E-01 | 0.4348698E+00 | -0.6379597E+00 | -0.2030899E+00 |
| 45 | -2.909241 | 0.911323 | -2.688938 | 0.2536659E+00 | 0.9380420E+00 | 0.3511468E+01 | 0.7467254E+01 | 0.5552042E-02 | 0.4481986E+00 | -0.6618867E+00 | -0.2136881E+00 |
| 47 | -2.607246 | -2.778283 | -0.244145 | 0.2452963E+00 | 0.9069181E+00 | 0.3273438E+01 | 0.7303486E+01 | 0.2925711E-01 | 0.4271390E+00 | -0.6275485E+00 | -0.2004095E+00 |
| 49 | -2.188633 | 1.959833 | -1.869354 | 0.1668692E+00 | 0.6416351E+00 | 0.1489516E+01 | 0.5431901E+01 | 0.5632029E-01 | 0.2521599E+00 | -0.3439111E+00 | -0.9175118E-01 |
| 50 | -0.195887 | -1.863862 | -0.250961 | 0.2581595E-01 | 0.1057280E+00 | 0.1775866E-01 | 0.1469727E+01 | 0.6973321E+01 | 0.2409597E-01 | -0.2175994E-01 | 0.2336030E-02 |
| 51 | -1.699493 | 2.415289 | 1.411435 | 0.7356143E-02 | 0.2943222E-01 | 0.1546278E-02 | 0.6514389E+00 | 0.3267538E+00 | 0.5704258E-02 | -0.4050460E-02 | 0.1653798E-02 |
| 52 | -2.253414 | 0.152611 | -1.544951 | 0.1619438E+00 | 0.6943999E+00 | 0.1527154E+01 | 0.4774675E+01 | 0.2673742E-01 | 0.2538806E+00 | -0.3341612E+00 | -0.8028059E-01 |
| 53 | -0.115189 | 3.357222 | -1.376517 | 0.1104548E+00 | 0.4365522E+00 | 0.6185675E+00 | 0.4013760E+01 | 0.2232724E-01 | 0.1457677E+00 | -0.1823973E+00 | -0.3662963E-01 |
| 57 | -1.192079 | -2.437243 | -0.515466 | 0.5375849E-01 | 0.2082907E+00 | 0.1180457E+00 | 0.2533311E+01 | 0.3877139E-01 | 0.5670116E-01 | -0.6132964E-01 | -0.4628488E-02 |
| 58 | -1.572175 | -2.661692 | 0.904004 | 0.1126034E+00 | 0.4349954E+00 | 0.6386880E+00 | 0.4159561E+01 | 0.2772164E-01 | 0.1478905E+00 | -0.1870321E+00 | -0.3914163E-01 |
| 67 | -0.922716 | 0.857698 | 1.623202 | 0.2130034E+00 | 0.6235129E+00 | 0.1824390E+01 | 0.8396117E+01 | 0.1322532E-02 | 0.3220474E+00 | -0.4882166E+00 | -0.1661692E+00 |
| 68 | -0.441229 | 0.946670 | 3.242948 | 0.8671392E-02 | 0.3550415E-01 | 0.2283902E-02 | 0.7103659E+00 | 0.2876440E+00 | 0.6968230E-02 | -0.5060423E-02 | 0.1907806E-02 |
| 70 | -0.429177 | 1.031108 | 0.339078 | 0.1604209E+00 | 0.3971387E+00 | 0.8899410E+00 | 0.8218125E+01 | 0.5042312E-02 | 0.2021787E+00 | -0.3050728E+00 | -0.1028941E+00 |
| 71 | -0.825725 | 4.561752 | -0.921091 | 0.2597412E+00 | 0.9752804E+00 | 0.3771524E+01 | 0.7471111E+01 | 0.2062044E-02 | 0.4661479E+00 | -0.6884757E+00 | -0.2223278E+00 |
| 73 | 0.442021 | 0.892314 | 1.302706 | 0.1634380E+00 | 0.4042661E+00 | 0.9261723E+00 | 0.8327875E+01 | 0.5421621E-02 | 0.2076559E+00 | -0.3142453E+00 | -0.1065894E+00 |
| 74 | -0.641143 | 2.513524 | -0.508000 | 0.6266346E-01 | 0.2408245E+00 | 0.1620339E+00 | 0.2828805E+01 | 0.2523852E-01 | 0.6852266E-01 | -0.7683919E-01 | -0.8316526E-02 |
| 76 | 0.004811 | 3.698895 | 0.066453 | 0.1440448E+00 | 0.6099162E+00 | 0.1184528E+01 | 0.4472040E+01 | 0.2591376E-01 | 0.2153014E+00 | -0.2781238E+00 | -0.6282238E-01 |
| 77 | 0.195314 | -1.874915 | 1.418016 | 0.4267724E-01 | 0.1723606E+00 | 0.7042715E-01 | 0.2083702E+01 | 0.6220577E-01 | 0.4369127E-01 | -0.4429240E-01 | -0.6011241E-03 |
| 78 | -0.272661 | -0.146106 | 0.910686 | 0.1621300E+00 | 0.3974295E+00 | 0.9015729E+00 | 0.8358446E+01 | 0.1174818E-01 | 0.2046505E+00 | -0.3099435E+00 | -0.1052931E+00 |
| 79 | -1.451002 | 3.751593 | 0.152963 | 0.1634827E+00 | 0.6469193E+00 | 0.1486249E+01 | 0.5206541E+01 | 0.1195854E+00 | 0.2481621E+00 | -0.3345943E+00 | -0.8643223E-01 |
| 80 | 0.525419 | -1.560792 | -0.185554 | 0.2932190E-01 | 0.1145128E+00 | 0.2713346E-01 | 0.1677822E+01 | 0.2561839E+00 | 0.2709098E-01 | -0.2555375E-01 | 0.1537230E-02 |
| 81 | 1.720294 | -0.496606 | 3.293734 | 0.1351491E+00 | 0.5703961E+00 | 0.1013568E+01 | 0.4299903E+01 | 0.1953335E-01 | 0.1972597E+00 | -0.2519203E+00 | -0.5466065E-01 |
| 85 | 0.783507 | -3.499629 | 2.719506 | 0.2431836E+00 | 0.8799519E+00 | 0.3160986E+01 | 0.7419556E+01 | 0.2142320E-02 | 0.4186942E+00 | -0.6174004E+00 | -0.1987062E+00 |
| 86 | 1.140220 | -3.007653 | 1.358180 | 0.1913607E+00 | 0.7052883E+00 | 0.1925025E+01 | 0.6208707E+01 | 0.6047800E-01 | 0.3000034E+00 | -0.4236847E+00 | -0.1236813E+00 |
| 87 | 0.783449 | 2.282025 | -2.234799 | 0.1606678E+00 | 0.6177529E+00 | 0.1353426E+01 | 0.5296796E+01 | 0.5326602E-01 | 0.2392968E+00 | -0.3241553E+00 | -0.8485855E-01 |
| 88 | 0.302160 | 1.405630 | -1.424030 | 0.3150799E-01 | 0.1228922E+00 | 0.3215566E-01 | 0.1762477E+01 | 0.1816129E+00 | 0.2950680E-01 | -0.2829056E-01 | 0.1216240E-02 |
| 89 | 1.244475 | 0.673956 | 4.029226 | 0.1489508E+00 | 0.5702830E+00 | 0.1164996E+01 | 0.5057404E+01 | 0.1438581E+00 | 0.2152201E+00 | -0.2878696E+00 | -0.7264940E-01 |
| 90 | 0.154288 | 1.135761 | -2.799259 | 0.8948826E-01 | 0.3530661E+00 | 0.3820433E+00 | 0.3494357E+01 | 0.1183877E-01 | 0.1102501E+00 | -0.1322337E+00 | -0.2198361E-01 |
| 92 | 1.127884 | 0.357504 | -2.263876 | 0.1201586E+00 | 0.5030192E+00 | 0.7795049E+00 | 0.4008234E+01 | 0.2092735E-01 | 0.1678456E+00 | -0.2099365E+00 | -0.4209085E-01 |
| 93 | 1.395965 | 3.547529 | 1.198192 | 0.1331214E+00 | 0.5692461E+00 | 0.9901860E+00 | 0.4201387E+01 | 0.9902499E-02 | 0.1945253E+00 | -0.2467391E+00 | -0.5221380E-01 |
| 95 | 1.802239 | -2.674585 | -1.652808 | 0.2424211E+00 | 0.8490310E+00 | 0.3065478E+01 | 0.7649627E+01 | 0.1000027E-01 | 0.4121206E+00 | -0.6119835E+00 | -0.1998629E+00 |
| 96 | 2.040216 | -1.527170 | -0.583041 | 0.9381924E-01 | 0.3972275E+00 | 0.4597277E+00 | 0.3360421E+01 | 0.3763699E-01 | 0.1218234E+00 | -0.1443399E+00 | -0.2251653E-01 |
| 97 | 1.889421 | 1.385673 | -1.762835 | 0.1570522E+00 | 0.6613987E+00 | 0.1400679E+01 | 0.4763101E+01 | 0.2648164E-01 | 0.2414960E+00 | -0.3176423E+00 | -0.7614630E-01 |
| 98 | 2.324583 | 0.866815 | 0.954066 | 0.3837026E-01 | 0.1422170E+00 | 0.4792915E-01 | 0.2115045E+01 | 0.7962365E-01 | 0.3623598E-01 | -0.3691770E-01 | -0.6817209E-03 |
| 99 | 1.583903 | 1.471057 | -3.233223 | 0.2466715E+00 | 0.8617713E+00 | 0.3178602E+01 | 0.7758054E+01 | 0.5231510E-02 | 0.4221981E+00 | -0.6289533E+00 | -0.2067552E+00 |
| 101 | 1.697858 | 2.220406 | 1.663564 | 0.4236851E-01 | 0.1705461E+00 | 0.6901639E-01 | 0.2080543E+01 | 0.5123441E-01 | 0.4320887E-01 | -0.4378121E-01 | -0.5723464E-03 |
| 102 | 1.660636 | 0.764041 | 2.524127 | 0.5422363E-01 | 0.2127978E+00 | 0.1211654E+00 | 0.2515516E+01 | 0.2060987E-01 | 0.5777030E-01 | -0.6234117E-01 | -0.4570863E-02 |
| 105 | 2.239208 | 1.472178 | 3.467072 | 0.9656437E-01 | 0.3563379E+00 | 0.4273008E+00 | 0.3930484E+01 | 0.8836231E-02 | 0.1177472E+00 | -0.1464099E+00 | -0.2866269E-01 |
| 106 | 2.862642 | 0.356035 | 2.861970 | 0.1192337E+00 | 0.4768124E+00 | 0.7329250E+00 | 0.4174434E+01 | 0.4583010E-01 | 0.1624030E+00 | -0.2056029E+00 | -0.4319988E-01 |
| 107 | 3.466550 | 1.671669 | 0.635260 | 0.9667547E-01 | 0.3883276E+00 | 0.4660998E+00 | 0.3613617E+01 | 0.2334440E-01 | 0.1231907E+00 | -0.1492996E+00 | -0.2610883E-01 |
| 108 | 2.962646 | 1.032910 | -0.450298 | 0.1270158E+00 | 0.5286978E+00 | 0.8915965E+00 | 0.4183138E+01 | 0.2995876E-01 | 0.1802670E+00 | -0.2283595E+00 | -0.4809250E-01 |
| 109 | 3.047435 | -0.248716 | 0.107525 | 0.1891050E+00 | 0.7913046E+00 | 0.2098107E+01 | 0.5425517E+01 | 0.2966804E-01 | 0.3107690E+00 | -0.4237118E+00 | -0.1129428E+00 |
| 110 | 3.498374 | 0.451337 | 1.373464 | 0.1590350E+00 | 0.6123468E+00 | 0.1346368E+01 | 0.5253358E+01 | 0.3560731E-01 | 0.2360944E+00 | -0.3191020E+00 | -0.8300764E-01 |
| 111 | -2.468102 | 4.369960 | 0.909917 | 0.3306695E+00 | -0.1792927E+01 | 0.6392093E+01 | -0.6077253E+01 | 0.3467249E-02 | 0.1551818E+00 | -0.7585955E+00 | -0.6034137E+00 |
| 112 | -1.134595 | -1.518882 | 0.454828 | 0.6592123E-01 | 0.2515322E+00 | 0.1821360E+00 | 0.2947102E+01 | 0.2232633E-01 | 0.7280915E-01 | -0.8273526E-01 | -0.9926108E-02 |
| 113 | -1.331365 | 1.195867 | -1.244913 | 0.5130050E-01 | 0.2024111E+00 | 0.1033800E+00 | 0.2411283E+01 | 0.3439898E-01 | 0.5407145E-01 | -0.5754013E-01 | -0.3468674E-02 |
| 114 | -1.403835 | 0.945509 | -2.681402 | 0.2001521E+00 | 0.7443543E+00 | 0.2156759E+01 | 0.6340164E+01 | 0.5531512E-01 | 0.3206977E+00 | -0.4553069E+00 | -0.1346091E+00 |
| 115 | -1.525162 | 3.208454 | -1.169284 | 0.1228377E+00 | 0.4651372E+00 | 0.7534091E+00 | 0.4496951E+01 | 0.1764020E-01 | 0.1646770E+00 | -0.2130697E+00 | -0.4839271E-01 |
| 116 | -0.302488 | -3.000780 | 1.820132 | 0.1661204E+00 | 0.6270019E+00 | 0.1437724E+01 | 0.5517163E+01 | 0.6676120E-01 | 0.2486366E+00 | -0.3405228E+00 | -0.9188615E-01 |
| 117 | 0.414352 | -2.467827 | -1.133101 | 0.1999371E+00 | 0.7405586E+00 | 0.2112769E+01 | 0.6361254E+01 | 0.6038181E-01 | 0.3197132E+00 | -0.4542867E+00 | -0.1345735E+00 |
| 118 | 0.470348 | 0.923069 | 5.151252 | 0.3300472E+00 | -0.1759319E+01 | 0.6256603E+01 | -0.6173934E+01 | 0.5043554E-02 | 0.1593601E+00 | -0.7585499E+00 | -0.5991898E+00 |
| 119 | 1.017421 | -2.012953 | 2.612914 | 0.1342171E+00 | 0.5684516E+00 | 0.9983658E+00 | 0.4265136E+01 | 0.1119885E-01 | 0.1957637E+00 | -0.2494146E+00 | -0.5365084E-01 |
| 120 | 1.451782 | -2.662068 | -0.160808 | 0.8617233E-01 | 0.3394975E+00 | 0.3538134E+00 | 0.3412371E+01 | 0.2573946E-01 | 0.1048534E+00 | -0.1248324E+00 | -0.1997902E-01 |
| 121 | 1.204587 | -1.289910 | -1.643152 | 0.1544357E+00 | 0.6437373E+00 | 0.1338163E+01 | 0.4758653E+01 | 0.2303986E-01 | 0.2349280E+00 | -0.3089216E+00 | -0.7399366E-01 |
| 122 | 2.278455 | 2.868882 | 2.655527 | 0.1718414E+00 | 0.6460718E+00 | 0.1541905E+01 | 0.5665158E+01 | 0.6777479E-01 | 0.2601827E+00 | -0.3588475E+00 | -0.9866479E-01 |
| 123 | 4.335196 | 0.528063 | 0.094953 | 0.2565107E+00 | 0.9231886E+00 | 0.3528440E+01 | 0.7729746E+01 | 0.3189123E-02 | 0.4511987E+00 | -0.6716002E+00 | -0.2204015E+00 |
| 124 | 2.615052 | 0.226311 | 4.319831 | 0.2487628E+00 | 0.9256842E+00 | 0.3426778E+01 | 0.7324750E+01 | 0.4181276E-02 | 0.4367976E+00 | -0.6421741E+00 | -0.2053765E+00 |
| 125 | 2.472460 | 4.211127 | 2.031154 | 0.2433662E+00 | 0.8789053E+00 | 0.3162036E+01 | 0.7437691E+01 | 0.2340613E-02 | 0.4188603E+00 | -0.6179943E+00 | -0.1991340E+00 |
| 126 | 2.893900 | 2.970297 | 1.303517 | 0.1872287E+00 | 0.6954874E+00 | 0.1851537E+01 | 0.6071249E+01 | 0.5359717E-01 | 0.2918511E+00 | -0.4098304E+00 | -0.1179793E+00 |
| 127 | -2.221205 | -1.285756 | -0.474815 | 0.1243056E+00 | 0.5321339E+00 | 0.8770593E+00 | 0.4009376E+01 | 0.2354016E-01 | 0.1775858E+00 | -0.2221382E+00 | -0.4455237E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 46 | -0.307677 | 1.226253 | -1.829631 | 0.2091584E-01 | 0.7381725E-01 | 0.5660128E-02 | 0.1482225E+01 | -0.1876754E+01 | 0.1686178E-01 | -0.1526925E-01 | 0.1592530E-02 |
| 48 | -1.233724 | -0.041334 | -0.166376 | 0.1149858E-01 | 0.4604192E-01 | 0.1746945E-02 | 0.8767321E+00 | -0.1473612E+01 | 0.9355589E-02 | -0.7200696E-02 | 0.2154892E-02 |
| 55 | 0.007783 | -1.826418 | -0.279549 | 0.2571849E-01 | 0.1001584E+00 | 0.1422851E-01 | 0.1541705E+01 | -0.5739442E+01 | 0.2312702E-01 | -0.2121443E-01 | 0.1912588E-02 |
| 56 | 0.297434 | -0.115802 | -0.721182 | 0.6167693E-02 | 0.2377563E-01 | 0.4186995E-03 | 0.6012001E+00 | -0.1368565E+01 | 0.4558185E-02 | -0.3172462E-02 | 0.1385723E-02 |
| 59 | -1.344950 | 2.109218 | -1.080169 | 0.3278185E-01 | 0.1354371E+00 | 0.2661417E-01 | 0.1708433E+01 | -0.7575643E+01 | 0.3221390E-01 | -0.3056853E-01 | 0.1645376E-02 |
| 60 | 1.190965 | 1.250282 | -0.207448 | 0.6583382E-02 | 0.2567713E-01 | 0.4795758E-03 | 0.6206049E+00 | -0.1351099E+01 | 0.4943494E-02 | -0.3467706E-02 | 0.1475788E-02 |
| 61 | -1.355007 | 2.335481 | 0.964633 | 0.6442186E-02 | 0.2553533E-01 | 0.6115475E-03 | 0.6019038E+00 | -0.1687638E+01 | 0.4896297E-02 | -0.3408762E-02 | 0.1487535E-02 |
| 63 | -0.447231 | -2.119698 | 1.252121 | 0.3107256E-01 | 0.1263313E+00 | 0.2141118E-01 | 0.1675190E+01 | -0.3690439E+01 | 0.2987309E-01 | -0.2816335E-01 | 0.1709738E-02 |
| 64 | -0.516081 | -1.911776 | -0.193113 | 0.2549083E-01 | 0.9867484E-01 | 0.1341099E-01 | 0.1541867E+01 | -0.4011424E+01 | 0.2278512E-01 | -0.2090152E-01 | 0.1883593E-02 |
| 66 | 1.353389 | -0.337327 | 0.563015 | 0.6891873E-02 | 0.2705623E-01 | 0.5444914E-03 | 0.6356840E+00 | -0.1373076E+01 | 0.5226006E-02 | -0.3687954E-02 | 0.1538052E-02 |
| 69 | 0.368007 | 2.228495 | 0.700199 | 0.1062887E-01 | 0.4266843E-01 | 0.1459942E-02 | 0.8298214E+00 | -0.1443993E+01 | 0.8586705E-02 | -0.6506301E-02 | 0.2080404E-02 |
| 72 | 0.191274 | 1.923002 | -1.427531 | 0.2728550E-01 | 0.1063504E+00 | 0.1368540E-01 | 0.1602361E+01 | -0.2485498E+01 | 0.2482556E-01 | -0.2306351E-01 | 0.1762043E-02 |
| 75 | 1.464481 | 2.480865 | -0.329319 | 0.3979141E-02 | 0.1633738E-01 | 0.2544113E-03 | 0.4214502E+00 | -0.1695892E+01 | 0.3009789E-02 | -0.1935232E-02 | 0.1074557E-02 |
| 82 | 0.732379 | -2.034268 | 0.415060 | 0.1886696E-01 | 0.6591842E-01 | 0.4679693E-02 | 0.1397794E+01 | -0.1988498E+01 | 0.1482559E-01 | -0.1317156E-01 | 0.1654021E-02 |
| 83 | 0.720326 | -0.421303 | 1.976909 | 0.1006039E-01 | 0.3948918E-01 | 0.1295869E-02 | 0.8181379E+00 | -0.1488422E+01 | 0.7927680E-02 | -0.5983065E-02 | 0.1944615E-02 |
| 84 | 0.096835 | 0.865208 | 2.898635 | 0.7239172E-02 | 0.2939901E-01 | 0.8124376E-03 | 0.6349828E+00 | -0.1692569E+01 | 0.5677663E-02 | -0.4005573E-02 | 0.1672090E-02 |
| 91 | 2.094784 | -0.045252 | -1.121060 | 0.1166953E-01 | 0.5791832E-01 | 0.2265884E-02 | 0.7143090E+00 | -0.1268734E+01 | 0.1137687E-01 | -0.8274159E-02 | 0.3102711E-02 |
| 94 | 2.023206 | -0.990332 | 1.468994 | 0.4251263E-02 | 0.1714259E-01 | 0.3068821E-03 | 0.4484700E+00 | -0.2209867E+01 | 0.3177428E-02 | -0.2069210E-02 | 0.1108218E-02 |
| 100 | 1.841863 | 1.640484 | 2.542835 | 0.2866752E-01 | 0.1146937E+00 | 0.1859888E-01 | 0.1613333E+01 | -0.5082843E+01 | 0.2682557E-01 | -0.2497773E-01 | 0.1847845E-02 |
| 103 | 2.473762 | 0.714593 | 1.642241 | 0.2912503E-01 | 0.1143678E+00 | 0.1829656E-01 | 0.1661193E+01 | -0.4669224E+01 | 0.2697743E-01 | -0.2536290E-01 | 0.1614526E-02 |
| 104 | 2.439450 | 1.746057 | 1.134252 | 0.2155252E-01 | 0.7545658E-01 | 0.6898190E-02 | 0.1524331E+01 | -0.2466357E+01 | 0.1736863E-01 | -0.1587312E-01 | 0.1495515E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | 1.147998 | 0.205269 | -0.331371 | 0.3706439E-02 | 0.1444189E-01 | 0.7610686E-04 | 0.4235623E+00 | -0.2197674E+00 | 0.2661858E-02 | -0.1713244E-02 | 0.9486142E-03 |
| 62 | 1.309256 | 2.241082 | -0.186670 | 0.3895642E-02 | 0.1602868E-01 | 0.1520843E-03 | 0.4146488E+00 | -0.4088359E+00 | 0.2948375E-02 | -0.1889580E-02 | 0.1058796E-02 |
| 65 | 1.683958 | -0.827929 | 1.335854 | 0.4081080E-02 | 0.1651707E-01 | 0.1518302E-03 | 0.4348159E+00 | -0.2107768E+00 | 0.3052089E-02 | -0.1974912E-02 | 0.1077177E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 77 | 1 | 13 | 2.425126 | 2.427030 | 28 |
| 2 | 119 | 1 | 24 | 1.926797 | 1.927031 | 25 |
| 3 | 86 | 1 | 33 | 1.803212 | 1.803627 | 24 |
| 4 | 116 | 1 | 39 | 1.859298 | 1.859951 | 24 |
| 5 | 85 | 1 | 41 | 1.711194 | 1.711231 | 23 |
| 6 | 47 | 2 | 5 | 1.735929 | 1.735953 | 23 |
| 7 | 74 | 3 | 15 | 2.291011 | 2.292466 | 29 |
| 8 | 79 | 3 | 23 | 1.890608 | 1.891935 | 25 |
| 9 | 76 | 3 | 25 | 1.923948 | 1.924196 | 26 |
| 10 | 71 | 3 | 26 | 1.713363 | 1.713419 | 25 |
| 11 | 115 | 3 | 34 | 2.006215 | 2.007177 | 25 |
| 12 | 53 | 3 | 40 | 2.047457 | 2.048153 | 27 |
| 13 | 98 | 4 | 16 | 2.496627 | 2.498050 | 29 |
| 14 | 123 | 4 | 21 | 1.718995 | 1.719004 | 21 |
| 15 | 109 | 4 | 22 | 1.821120 | 1.821583 | 25 |
| 16 | 108 | 4 | 27 | 1.977320 | 1.977610 | 25 |
| 17 | 110 | 4 | 35 | 1.902304 | 1.902887 | 25 |
| 18 | 107 | 4 | 38 | 2.093834 | 2.094793 | 27 |
| 19 | 112 | 5 | 13 | 2.268720 | 2.269808 | 27 |
| 20 | 127 | 5 | 18 | 1.978187 | 1.978407 | 24 |
| 21 | 44 | 5 | 28 | 1.731511 | 1.731530 | 25 |
| 22 | 57 | 5 | 29 | 2.341422 | 2.342102 | 29 |
| 23 | 58 | 5 | 39 | 2.035618 | 2.036477 | 27 |
| 24 | 99 | 6 | 8 | 1.706972 | 1.706980 | 21 |
| 25 | 88 | 6 | 15 | 2.562562 | 2.563858 | 29 |
| 26 | 92 | 6 | 20 | 1.975491 | 1.976001 | 27 |
| 27 | 97 | 6 | 27 | 1.866418 | 1.867014 | 26 |
| 28 | 90 | 6 | 31 | 2.103690 | 2.104942 | 27 |
| 29 | 87 | 6 | 40 | 1.873117 | 1.873939 | 24 |
| 30 | 125 | 7 | 9 | 1.711015 | 1.711054 | 25 |
| 31 | 101 | 7 | 16 | 2.429295 | 2.431123 | 28 |
| 32 | 93 | 7 | 25 | 1.929685 | 1.929928 | 27 |
| 33 | 122 | 7 | 32 | 1.846781 | 1.847392 | 25 |
| 34 | 126 | 7 | 38 | 1.811327 | 1.811585 | 24 |
| 35 | 102 | 10 | 16 | 2.332351 | 2.333811 | 27 |
| 36 | 89 | 10 | 17 | 1.908576 | 1.909594 | 26 |
| 37 | 81 | 10 | 24 | 1.924910 | 1.925175 | 26 |
| 38 | 105 | 10 | 32 | 2.082825 | 2.083831 | 27 |
| 39 | 106 | 10 | 35 | 1.992366 | 1.993439 | 25 |
| 40 | 124 | 10 | 37 | 1.702018 | 1.702047 | 24 |
| 41 | 80 | 11 | 13 | 2.592154 | 2.593679 | 29 |
| 42 | 95 | 11 | 19 | 1.713673 | 1.713700 | 24 |
| 43 | 121 | 11 | 20 | 1.873204 | 1.873741 | 24 |
| 44 | 96 | 11 | 22 | 2.074120 | 2.074605 | 25 |
| 45 | 117 | 11 | 29 | 1.788944 | 1.789421 | 22 |
| 46 | 120 | 11 | 33 | 2.118409 | 2.119459 | 25 |
| 47 | 113 | 12 | 15 | 2.367989 | 2.369609 | 27 |
| 48 | 52 | 12 | 18 | 1.876192 | 1.876335 | 27 |
| 49 | 45 | 12 | 30 | 1.722343 | 1.722359 | 23 |
| 50 | 114 | 12 | 31 | 1.811082 | 1.811438 | 23 |
| 51 | 49 | 12 | 34 | 1.882028 | 1.882554 | 27 |
| 52 | 50 | 13 | 29 | 2.575153 | 2.585390 | 30 |
| 53 | 78 | 13 | 36 | 1.758705 | 1.758743 | 25 |
| 54 | 68 | 14 | 17 | 2.974994 | 2.986986 | 33 |
| 55 | 51 | 14 | 23 | 3.060303 | 3.073336 | 33 |
| 56 | 67 | 14 | 36 | 1.634989 | 1.635002 | 23 |
| 57 | 70 | 15 | 36 | 1.762101 | 1.762146 | 25 |
| 58 | 73 | 16 | 36 | 1.754495 | 1.754564 | 24 |
| 59 | 118 | 17 | 43 | 0.982962 | 0.983241 | 20 |
| 60 | 111 | 23 | 42 | 0.980101 | 0.980341 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 133854.38 |
| System | 332.05 |
| Elapsed | 134919.51 |
Report data
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