GENERAL INFO

Title: /PTaW P01Ta03W06O34-1H-iso-51
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116028
Program: ADF 2019
Author: Buils, Jordi
Formula: HO34PTa3W6
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

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -11
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 0.34
System 0.03
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.04
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.04
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -304.3734 eV
Kinetic Energy 349.1323 eV
Coulomb (Steric+OrbInt) Energy 80.4834 eV
XC Energy -385.1336 eV
Solvation -150.8362 eV
Total Bonding Energy -410.7276 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000052319
Orthogonalized Fragments: 0.00037320890994
SCF: 0.00027541680529

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
-35.20934096 -15.98787465 -4.51157441 38.93153131

Quadrupole moment

XX YY ZZ XY XZ YZ
46.00649910 64.49247492 12.44552218 17.23871158 20.01278093 -63.24521068

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.281609 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.962 41.012 207.203 297.177
Internal Energy (kcal.mol-1): 0.889 0.889 107.954 109.731
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 185.978 191.939
G (kJ.mol-1 // kcal.mol-1) -39538.3 // -9449.9

QTAIM

Geometry in the CP search

Atom x y z
W 1.860829 -2.630511 1.755914
W -1.830175 2.512650 -1.909851
W 1.808338 2.486919 1.907905
W 1.877781 -2.671729 -1.722474
W -1.713061 2.652635 1.874143
W -0.056634 -0.018694 -3.550102
O 2.711405 -3.760821 -2.865178
O 2.744852 3.884813 -2.538226
O -2.742478 3.947626 2.511512
O 1.261479 -1.012070 -0.019534
O -1.330606 -1.012966 0.048987
O -0.040420 0.802592 -1.292168
O -0.000479 0.824396 1.276622
O -1.593302 -1.243836 3.406307
O 1.310455 -1.217668 -2.964940
O -3.076433 1.333753 1.320705
O 3.063078 1.253387 -1.306535
O -1.419040 -1.107088 -3.185242
O 3.089327 1.242772 1.392981
O -3.068570 1.312581 -1.318285
O 1.254526 -1.293381 2.956956
O -1.673122 3.085105 0.004223
O 0.283162 -3.452813 1.603850
O 1.609576 3.040383 0.089039
O 0.235774 -3.362608 -1.722944
O 3.556384 -1.488802 -1.452980
O 0.068211 -0.197859 -5.323688
O 1.303542 1.504585 -3.487072
O -1.476559 1.590040 3.426286
O 3.506003 -1.489487 1.370299
O -1.376299 1.545413 -3.494354
O 1.316964 1.564781 3.447920
O 0.054817 -0.091164 5.378611
O -0.005196 3.445202 2.122902
O 2.381503 -3.441730 -0.038160
O -0.096484 3.435862 -2.063489
O 2.734413 -3.744867 2.847821
O 5.484273 0.162377 -0.023360
O -2.857198 3.802796 -2.582429
O 2.815763 3.799771 2.569825
Ta 1.695250 2.545966 -1.871604
Ta -0.223135 -0.055174 3.563967
Ta 3.685358 -0.153617 -0.061005
P -0.106177 -0.156004 0.002326
H -3.052397 1.218985 0.312615

Total CPs

Type CP Number
3,-3 45
3,-1 65
3,+1 30
3,+3 9

CP type: (3,-3) Atom

CP # x y z rho
1 1.860829 -2.630511 1.755914 0.4361415E+07
2 -1.830175 2.512650 -1.909851 0.4361415E+07
3 1.808338 2.486919 1.907905 0.4361415E+07
4 1.877781 -2.671729 -1.722474 0.4361415E+07
5 -1.713061 2.652635 1.874143 0.4361415E+07
6 -0.056634 -0.018694 -3.550102 0.4361415E+07
7 2.711405 -3.760821 -2.865178 0.3191135E+03
8 2.744852 3.884813 -2.538226 0.3190104E+03
9 -2.742478 3.947626 2.511512 0.3191473E+03
10 1.261479 -1.012070 -0.019534 0.3187939E+03
11 -1.330606 -1.012966 0.048987 0.3188925E+03
12 -0.040420 0.802592 -1.292168 0.3187838E+03
13 -0.000479 0.824396 1.276622 0.3188020E+03
14 -1.593302 -1.243836 3.406307 0.3190466E+03
15 1.310455 -1.217668 -2.964940 0.3188210E+03
16 -3.076433 1.333753 1.320705 0.3187105E+03
17 3.063078 1.253387 -1.306535 0.3188094E+03
18 -1.419040 -1.107088 -3.185242 0.3191890E+03
19 3.089327 1.242772 1.392981 0.3188849E+03
20 -3.068570 1.312581 -1.318285 0.3190937E+03
21 1.254526 -1.293381 2.956956 0.3188012E+03
22 -1.673122 3.085105 0.004223 0.3188555E+03
23 0.283162 -3.452813 1.603850 0.3191685E+03
24 1.609576 3.040383 0.089039 0.3188553E+03
25 0.235774 -3.362608 -1.722944 0.3191838E+03
26 3.556384 -1.488802 -1.452980 0.3188762E+03
27 0.068211 -0.197859 -5.323688 0.3191121E+03
28 1.303542 1.504585 -3.487072 0.3188724E+03
29 -1.476559 1.590040 3.426286 0.3188801E+03
30 3.506003 -1.489487 1.370299 0.3188702E+03
31 -1.376299 1.545413 -3.494354 0.3188804E+03
32 1.316964 1.564781 3.447920 0.3189795E+03
33 0.054817 -0.091164 5.378611 0.3189958E+03
34 -0.005196 3.445202 2.122902 0.3189162E+03
35 2.381503 -3.441730 -0.038160 0.3188725E+03
36 -0.096484 3.435862 -2.063489 0.3188769E+03
37 2.734413 -3.744867 2.847821 0.3191018E+03
38 5.484273 0.162377 -0.023360 0.3190129E+03
39 -2.857198 3.802796 -2.582429 0.3191237E+03
40 2.815763 3.799771 2.569825 0.3191167E+03
41 1.695250 2.545966 -1.871604 0.3882647E+07
42 -0.223135 -0.055174 3.563967 0.3882647E+07
43 3.685358 -0.153617 -0.061005 0.3882647E+07
44 -0.106177 -0.156004 0.002326 0.2439635E+04
45 -3.052397 1.218985 0.312615 0.4271073E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.134783 0.245383 -0.582645 0.6516430E-02 0.2388496E-01 0.9110538E-03 0.6559009E+00 0.2877057E+00 0.4633583E-02 -0.3295927E-02 0.1337656E-02
49 -2.162609 0.241964 0.591699 0.6889351E-02 0.2591362E-01 0.1091675E-02 0.6633086E+00 0.2195662E+00 0.5035133E-02 -0.3591862E-02 0.1443271E-02
50 -1.222054 -0.933572 1.741921 0.5092183E-02 0.1718242E-01 0.4248968E-03 0.6044620E+00 0.7856827E+01 0.3296491E-02 -0.2297378E-02 0.9991131E-03
52 -1.576345 1.988339 -2.743729 0.1546126E+00 0.6044170E+00 0.1275135E+01 0.5077904E+01 0.5603974E-01 0.2286183E+00 -0.3061323E+00 -0.7751405E-01
57 -1.578696 2.073801 2.692188 0.1609291E+00 0.6372123E+00 0.1401708E+01 0.5148967E+01 0.4193312E-01 0.2429098E+00 -0.3265164E+00 -0.8360668E-01
58 -0.921458 1.631757 -1.574973 0.3355946E-01 0.1213823E+00 0.3435328E-01 0.1982208E+01 0.2120187E-01 0.3025560E-01 -0.3016561E-01 0.8998401E-04
62 -0.745343 0.808992 -3.503727 0.1099537E+00 0.4270071E+00 0.5989119E+00 0.4072502E+01 0.2694195E-01 0.1436256E+00 -0.1804995E+00 -0.3687387E-01
63 -0.877752 0.812669 3.479436 0.1004821E+00 0.4170124E+00 0.5443321E+00 0.3588768E+01 0.1611796E-01 0.1318588E+00 -0.1594645E+00 -0.2760567E-01
65 -1.188861 -0.911499 -1.599504 0.5957890E-02 0.2261191E-01 0.7328570E-03 0.5967100E+00 0.7265578E+01 0.4330850E-02 -0.3008722E-02 0.1322128E-02
85 2.430337 -0.567058 -0.038084 0.3075107E-01 0.1218167E+00 0.3368836E-01 0.1707419E+01 0.4288105E-01 0.2896912E-01 -0.2748407E-01 0.1485052E-02
86 3.346425 0.593837 -0.716781 0.1267697E+00 0.5385786E+00 0.9148920E+00 0.4093139E+01 0.1370234E-01 0.1816163E+00 -0.2285880E+00 -0.4697165E-01
87 3.365120 0.584849 0.699363 0.9141689E-01 0.3998583E+00 0.4667062E+00 0.3197062E+01 0.1100614E-01 0.1199085E+00 -0.1398525E+00 -0.1994397E-01
88 4.649389 0.014836 -0.041018 0.1928922E+00 0.7270702E+00 0.1994665E+01 0.6103252E+01 0.1921555E-02 0.3060739E+00 -0.4303802E+00 -0.1243063E+00
89 0.657715 0.789477 -3.500373 0.1122101E+00 0.4538025E+00 0.6388340E+00 0.3963992E+01 0.2210286E-01 0.1505866E+00 -0.1877227E+00 -0.3713602E-01
90 -0.607156 -0.506664 0.020761 0.2294310E+00 0.1073496E+01 0.3740482E+01 0.5519494E+01 0.3773659E-02 0.4257977E+00 -0.5832212E+00 -0.1574235E+00
91 -0.959460 -0.691385 3.479488 0.1953331E+00 0.7699376E+00 0.2125014E+01 0.5885507E+01 0.9579747E-02 0.3171343E+00 -0.4417842E+00 -0.1246499E+00
92 -0.793005 -0.600500 -3.350168 0.2164506E+00 0.8607361E+00 0.2648663E+01 0.6247041E+01 0.1161964E-01 0.3674999E+00 -0.5198158E+00 -0.1523159E+00
94 0.010574 -0.113680 -4.504951 0.2141238E+00 0.7955302E+00 0.2464594E+01 0.6638419E+01 0.2061470E-01 0.3526327E+00 -0.5063828E+00 -0.1537501E+00
95 -0.115734 0.363730 2.373879 0.4008976E-01 0.1579941E+00 0.6382763E-01 0.2048148E+01 0.1728075E-01 0.3981549E-01 -0.4013245E-01 -0.3169615E-03
96 -0.073496 -0.072938 4.536328 0.1886810E+00 0.7099077E+00 0.1905198E+01 0.6025016E+01 0.2410038E-01 0.2965348E+00 -0.4155927E+00 -0.1190579E+00
97 -0.047172 0.379413 -2.376215 0.4713899E-01 0.1757299E+00 0.8178134E-01 0.2412133E+01 0.3183329E-01 0.4695016E-01 -0.4996783E-01 -0.3017671E-02
98 -0.059147 0.240984 0.512994 0.1812561E+00 0.4991603E+00 0.1412578E+01 0.8014213E+01 0.8424927E-02 0.2498758E+00 -0.3749614E+00 -0.1250857E+00
99 -0.076459 0.229809 -0.518491 0.1805615E+00 0.4983670E+00 0.1406820E+01 0.7975765E+01 0.5847265E-02 0.2486802E+00 -0.3727687E+00 -0.1240885E+00
103 0.846787 2.978703 2.013948 0.1056778E+00 0.4193540E+00 0.5595180E+00 0.3881553E+01 0.1095428E-01 0.1377151E+00 -0.1705916E+00 -0.3287654E-01
104 1.479737 1.986860 -2.722434 0.1358778E+00 0.5452075E+00 0.1006551E+01 0.4539053E+01 0.2041598E-01 0.1939815E+00 -0.2516611E+00 -0.5767962E-01
105 2.415578 1.856015 -1.564627 0.1315765E+00 0.5577991E+00 0.9929892E+00 0.4204997E+01 0.1180534E-01 0.1906975E+00 -0.2419452E+00 -0.5124773E-01
106 2.485384 1.817718 1.621944 0.1744208E+00 0.7069773E+00 0.1712512E+01 0.5307273E+01 0.2190144E-01 0.2741680E+00 -0.3715916E+00 -0.9742363E-01
109 -3.059583 1.262169 -0.216111 0.5414000E-01 0.1349482E+00 0.1220642E+00 0.3956487E+01 0.4782327E-02 0.4473807E-01 -0.5573909E-01 -0.1100102E-01
110 -0.902270 2.990241 -1.982164 0.1342507E+00 0.5399357E+00 0.9471353E+00 0.4492265E+01 0.1205785E-01 0.1910532E+00 -0.2471225E+00 -0.5606929E-01
111 -0.508336 -2.196812 -2.483541 0.6324318E-02 0.2422878E-01 0.9570332E-03 0.6151359E+00 0.8648563E+00 0.4659130E-02 -0.3261064E-02 0.1398065E-02
112 0.663110 -0.659565 -3.224865 0.1513194E+00 0.6213011E+00 0.1275803E+01 0.4765795E+01 0.1948219E-01 0.2269249E+00 -0.2985246E+00 -0.7159964E-01
113 0.445472 -0.498342 -0.007737 0.1802169E+00 0.4924174E+00 0.1384897E+01 0.8046477E+01 0.2126185E-02 0.2471623E+00 -0.3712202E+00 -0.1240579E+00
114 0.551344 -0.712393 3.233340 0.1118144E+00 0.4834241E+00 0.7166169E+00 0.3699257E+01 0.1011425E-01 0.1550836E+00 -0.1893112E+00 -0.3422758E-01
115 1.567422 -1.898438 -2.370266 0.1220828E+00 0.5016985E+00 0.8013842E+00 0.4126617E+01 0.2831482E-02 0.1698797E+00 -0.2143347E+00 -0.4445503E-01
116 1.532641 1.986482 2.723560 0.1777806E+00 0.6871695E+00 0.1699432E+01 0.5636676E+01 0.3287058E-01 0.2759179E+00 -0.3800434E+00 -0.1041255E+00
117 0.817948 1.640961 -1.548096 0.3391615E-01 0.1363451E+00 0.4359588E-01 0.1796047E+01 0.3045226E-01 0.3292761E-01 -0.3176895E-01 0.1158664E-02
118 0.890992 1.625866 1.566345 0.3443342E-01 0.1254473E+00 0.3685670E-01 0.2001945E+01 0.1119305E+00 0.3137200E-01 -0.3138216E-01 -0.1016447E-04
120 1.648631 2.797642 -0.831275 0.1121977E+00 0.4825031E+00 0.7149410E+00 0.3727517E+01 0.1867608E-01 0.1553563E+00 -0.1900868E+00 -0.3473051E-01
121 1.697323 2.769371 0.934905 0.1526409E+00 0.6285723E+00 0.1293510E+01 0.4779431E+01 0.8934603E-02 0.2299378E+00 -0.3027325E+00 -0.7279473E-01
122 2.257181 3.263252 -2.229384 0.1927025E+00 0.7285157E+00 0.1995213E+01 0.6081161E+01 0.3284442E-02 0.3060118E+00 -0.4298947E+00 -0.1238829E+00
123 -0.847823 1.708034 1.551440 0.3202656E-01 0.1137390E+00 0.2991429E-01 0.1956835E+01 0.3546453E-01 0.2823018E-01 -0.2802562E-01 0.2045644E-03
124 2.327356 -3.257968 -2.337361 0.2151556E+00 0.7936770E+00 0.2476897E+01 0.6707446E+01 0.1980669E-01 0.3540939E+00 -0.5097685E+00 -0.1556746E+00
125 1.528692 -1.913810 2.387047 0.1573428E+00 0.6389503E+00 0.1374778E+01 0.4945660E+01 0.9689990E-02 0.2381597E+00 -0.3165818E+00 -0.7842209E-01
126 2.331872 -3.230475 2.343138 0.2136311E+00 0.7851252E+00 0.2430598E+01 0.6700622E+01 0.1853303E-01 0.3500553E+00 -0.5038293E+00 -0.1537740E+00
127 -2.489114 1.866807 -1.584393 0.1953300E+00 0.7688770E+00 0.2100176E+01 0.5893469E+01 0.2748712E-01 0.3169525E+00 -0.4416858E+00 -0.1247333E+00
128 -3.057747 1.246289 0.538826 0.3017486E+00 -0.1454999E+01 0.4942217E+01 -0.6429235E+01 0.5981769E-02 0.1472723E+00 -0.6582943E+00 -0.5110220E+00
129 -2.424188 1.953052 1.563446 0.1349103E+00 0.5062349E+00 0.9135163E+00 0.4830620E+01 0.1042632E+00 0.1862653E+00 -0.2459720E+00 -0.5970661E-01
130 -0.794792 3.060111 2.000640 0.1591671E+00 0.6391395E+00 0.1381186E+01 0.5040106E+01 0.5677836E-01 0.2407454E+00 -0.3217059E+00 -0.8096049E-01
131 1.538873 -1.809869 -0.860827 0.4148418E-01 0.1531357E+00 0.5951143E-01 0.2237043E+01 0.1461345E-01 0.3979641E-01 -0.4130890E-01 -0.1512490E-02
133 1.531803 -1.792768 0.855786 0.3981123E-01 0.1454453E+00 0.5323750E-01 0.2199157E+01 0.2745566E-01 0.3756826E-01 -0.3877519E-01 -0.1206935E-02
134 -2.267994 3.350466 2.218121 0.2221345E+00 0.8084577E+00 0.2621925E+01 0.6944634E+01 0.2472724E-02 0.3686781E+00 -0.5352417E+00 -0.1665636E+00
135 2.140194 -3.066676 -0.818170 0.1519221E+00 0.5869483E+00 0.1216108E+01 0.5078260E+01 0.4879742E-01 0.2220195E+00 -0.2973020E+00 -0.7528248E-01
136 2.129642 -3.042696 0.802035 0.1129496E+00 0.4395874E+00 0.6361113E+00 0.4137225E+01 0.2483028E-01 0.1490426E+00 -0.1881883E+00 -0.3914571E-01
137 3.605851 -0.864728 -0.798426 0.1456658E+00 0.5832996E+00 0.1168291E+01 0.4764136E+01 0.2844189E-01 0.2130049E+00 -0.2801849E+00 -0.6717999E-01
138 2.754109 -2.036233 -1.570891 0.1045338E+00 0.4228066E+00 0.5457815E+00 0.3780648E+01 0.8403414E-02 0.1370712E+00 -0.1684408E+00 -0.3136958E-01
139 2.722262 -2.019999 1.538981 0.1133024E+00 0.4570323E+00 0.6526692E+00 0.4000043E+01 0.1410948E-01 0.1523449E+00 -0.1904317E+00 -0.3808684E-01
140 0.583603 0.793291 3.491533 0.6786890E-01 0.2863661E+00 0.2291345E+00 0.2717333E+01 0.1195275E-01 0.8015069E-01 -0.8870986E-01 -0.8559161E-02
141 -1.743227 2.802200 -0.894978 0.1202078E+00 0.4884493E+00 0.7649705E+00 0.4130614E+01 0.1368553E-01 0.1654747E+00 -0.2088371E+00 -0.4336237E-01
142 -1.695254 2.862636 0.873290 0.1480873E+00 0.6184345E+00 0.1225531E+01 0.4618657E+01 0.2656423E-01 0.2220864E+00 -0.2895643E+00 -0.6747782E-01
143 0.742193 3.007618 -1.967653 0.1191678E+00 0.4941487E+00 0.7817115E+00 0.4024268E+01 0.1599800E-01 0.1652159E+00 -0.2068946E+00 -0.4167872E-01
145 3.577917 -0.862533 0.696546 0.1340742E+00 0.5445121E+00 0.9853364E+00 0.4444753E+01 0.2252191E-01 0.1915946E+00 -0.2470612E+00 -0.5546658E-01
146 -2.383378 3.207467 -2.272483 0.2175583E+00 0.7948396E+00 0.2515380E+01 0.6822753E+01 0.1430617E-01 0.3584314E+00 -0.5181528E+00 -0.1597215E+00
147 0.992325 -3.040941 -1.720552 0.2165059E+00 0.8599662E+00 0.2645696E+01 0.6255300E+01 0.7396404E-02 0.3674671E+00 -0.5199427E+00 -0.1524756E+00
148 1.011385 -3.072257 1.668013 0.2142691E+00 0.8493940E+00 0.2584911E+01 0.6224481E+01 0.8541296E-02 0.3618589E+00 -0.5113692E+00 -0.1495104E+00
149 2.350304 3.194045 2.264886 0.2167853E+00 0.7927990E+00 0.2492654E+01 0.6799857E+01 0.6339038E-02 0.3567548E+00 -0.5153099E+00 -0.1585551E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -2.279301 0.359264 -0.066736 0.5839293E-02 0.2147829E-01 0.4758899E-03 0.6075014E+00 -0.1943600E+01 0.4123385E-02 -0.2877198E-02 0.1246187E-02
48 -1.749732 0.510349 0.782061 0.6188881E-02 0.2446127E-01 0.5578875E-03 0.5876982E+00 -0.1674491E+01 0.4675872E-02 -0.3236426E-02 0.1439446E-02
53 -1.802496 0.450119 -0.722937 0.6186542E-02 0.2423242E-01 0.5937666E-03 0.5928747E+00 -0.1896827E+01 0.4637354E-02 -0.3216601E-02 0.1420752E-02
54 -0.796639 1.672478 -0.011410 0.6888958E-02 0.2800725E-01 0.5900848E-03 0.6136658E+00 -0.1380998E+01 0.5384004E-02 -0.3766195E-02 0.1617809E-02
55 0.715740 1.650887 -0.032581 0.7221442E-02 0.2933373E-01 0.6395080E-03 0.6338002E+00 -0.1371510E+01 0.5663610E-02 -0.3993788E-02 0.1669822E-02
56 -2.532262 1.948690 -0.039310 0.1619706E-01 0.7606044E-01 0.4719398E-02 0.9393945E+00 -0.1472818E+01 0.1565386E-01 -0.1229260E-01 0.3361255E-02
59 -1.145746 -0.869251 -1.604073 0.5956871E-02 0.2285329E-01 0.6926781E-03 0.5902391E+00 -0.8648493E+01 0.4370920E-02 -0.3028517E-02 0.1342403E-02
60 -1.176491 -0.890435 1.746530 0.5091389E-02 0.1721938E-01 0.3968153E-03 0.6030076E+00 -0.9181175E+01 0.3302539E-02 -0.2300233E-02 0.1002306E-02
61 -0.039538 2.057979 -2.877168 0.1193445E-01 0.5261299E-01 0.1706863E-02 0.8163145E+00 -0.1194548E+01 0.1055836E-01 -0.7963478E-02 0.2594885E-02
64 -0.756440 1.205962 -2.315401 0.2341783E-01 0.8995538E-01 0.1128937E-01 0.1468353E+01 -0.4837252E+01 0.2049616E-01 -0.1850347E-01 0.1992689E-02
66 -0.678516 1.063481 2.407511 0.2177757E-01 0.8002124E-01 0.8899688E-02 0.1462482E+01 -0.4325856E+01 0.1821311E-01 -0.1642090E-01 0.1792204E-02
67 2.115298 0.000232 2.156728 0.3793395E-02 0.1512266E-01 0.2466257E-03 0.4204346E+00 -0.2383403E+01 0.2785364E-02 -0.1790063E-02 0.9953013E-03
68 -0.033111 3.045728 -0.111103 0.5367109E-02 0.2148605E-01 0.5571226E-03 0.5276638E+00 -0.3917220E+01 0.4053401E-02 -0.2735289E-02 0.1318112E-02
69 0.084684 2.086920 -1.665057 0.2097779E-01 0.7660437E-01 0.8050567E-02 0.1435354E+01 -0.4257554E+01 0.1734883E-01 -0.1554656E-01 0.1802264E-02
71 0.102198 2.104815 1.681489 0.2041351E-01 0.7677057E-01 0.7781229E-02 0.1368615E+01 -0.3531940E+01 0.1717298E-01 -0.1515333E-01 0.2019658E-02
72 -0.055138 2.040317 2.905099 0.1140210E-01 0.5123987E-01 0.1684263E-02 0.7768073E+00 -0.1229847E+01 0.1019846E-01 -0.7586948E-02 0.2611510E-02
73 0.763448 -0.656909 1.562395 0.8307706E-02 0.3436950E-01 0.9135962E-03 0.6832429E+00 -0.1409476E+01 0.6706696E-02 -0.4821018E-02 0.1885678E-02
75 2.141067 0.017949 -2.122262 0.4242280E-02 0.1668066E-01 0.3117680E-03 0.4592673E+00 -0.2780518E+01 0.3099313E-02 -0.2028461E-02 0.1070851E-02
77 1.612807 0.487198 -0.825776 0.6541290E-02 0.2517467E-01 0.4773596E-03 0.6262605E+00 -0.1385397E+01 0.4852692E-02 -0.3411715E-02 0.1440977E-02
78 1.675062 0.462040 0.816491 0.6115057E-02 0.2366784E-01 0.4189272E-03 0.5953725E+00 -0.1377643E+01 0.4531772E-02 -0.3146585E-02 0.1385187E-02
81 2.454520 -1.120876 -0.625630 0.2111986E-01 0.7649271E-01 0.7985761E-02 0.1453712E+01 -0.4092655E+01 0.1738205E-01 -0.1564092E-01 0.1741128E-02
83 0.796749 -0.632520 -1.569413 0.8505869E-02 0.3621731E-01 0.9920405E-03 0.6743646E+00 -0.1387951E+01 0.7053871E-02 -0.5053415E-02 0.2000456E-02
84 2.475153 -1.053623 0.513713 0.2231407E-01 0.8208814E-01 0.9076433E-02 0.1484673E+01 -0.3713395E+01 0.1875944E-01 -0.1699685E-01 0.1762593E-02
93 -0.695090 -1.766127 -1.590698 0.3088373E-02 0.1099957E-01 0.7099604E-04 0.4103177E+00 -0.1151267E+01 0.2021317E-02 -0.1292741E-02 0.7285759E-03
100 0.469416 0.921807 2.535717 0.2174834E-01 0.7996336E-01 0.7342399E-02 0.1460268E+01 -0.2188917E+01 0.1819255E-01 -0.1639427E-01 0.1798284E-02
102 2.571086 1.809000 0.046789 0.1147520E-01 0.5339517E-01 0.1914450E-02 0.7534341E+00 -0.1267476E+01 0.1057543E-01 -0.7802075E-02 0.2773358E-02
107 3.024284 -2.039755 -0.038998 0.1206271E-01 0.5223575E-01 0.1705985E-02 0.8369901E+00 -0.1207621E+01 0.1052766E-01 -0.7996380E-02 0.2531279E-02
108 -0.294670 -2.076114 -2.529578 0.6226915E-02 0.2638213E-01 0.7599225E-03 0.5505012E+00 -0.2243339E+01 0.5002162E-02 -0.3408793E-02 0.1593369E-02
119 0.741620 1.310695 -2.220633 0.2344622E-01 0.8726706E-01 0.1005200E-01 0.1516646E+01 -0.3351430E+01 0.2005923E-01 -0.1830169E-01 0.1757535E-02
144 1.762474 -2.219969 0.102653 0.2372320E-01 0.9008690E-01 0.1090250E-01 0.1498214E+01 -0.3700197E+01 0.2063821E-01 -0.1875469E-01 0.1883515E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
51 -1.640634 1.057664 0.014846 0.4071601E-02 0.1650661E-01 0.1173971E-03 0.4334082E+00 -0.3342448E+00 0.3049190E-02 -0.1971726E-02 0.1077464E-02
70 -0.045825 2.259426 -0.031536 0.3967011E-02 0.1628855E-01 0.1062961E-03 0.4205683E+00 -0.3007088E+00 0.3000193E-02 -0.1928250E-02 0.1071944E-02
74 -0.041863 1.827646 -2.570060 0.1134225E-01 0.4866831E-01 0.8805471E-03 0.8107102E+00 -0.5307468E+00 0.9755381E-02 -0.7343684E-02 0.2411697E-02
76 1.740291 -0.012287 -1.665111 0.3692741E-02 0.1506117E-01 0.1047165E-03 0.4036477E+00 -0.8988850E-01 0.2763504E-02 -0.1761715E-02 0.1001789E-02
79 1.773613 -0.044064 1.687730 0.3374156E-02 0.1385540E-01 0.9046245E-04 0.3775166E+00 -0.1319312E+00 0.2527177E-02 -0.1590504E-02 0.9366734E-03
80 1.587451 1.010212 0.025582 0.3856902E-02 0.1482337E-01 0.8036165E-04 0.4409581E+00 -0.2610509E+00 0.2742914E-02 -0.1779987E-02 0.9629270E-03
82 2.671158 -1.832017 -0.035543 0.1134779E-01 0.4820058E-01 0.8503410E-03 0.8192435E+00 -0.4725891E+00 0.9678763E-02 -0.7307382E-02 0.2371381E-02
101 -0.387972 -1.563620 -1.619260 0.3014569E-02 0.1160198E-01 0.5774234E-04 0.3736428E+00 -0.7993902E+00 0.2114287E-02 -0.1328081E-02 0.7862065E-03
132 -0.048716 1.805977 2.593821 0.1079727E-01 0.4712176E-01 0.8579141E-03 0.7713448E+00 -0.4171638E+00 0.9368091E-02 -0.6955741E-02 0.2412350E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 133 1 13 2.476043 2.477148 29
2 125 1 24 1.896846 1.897113 25
3 148 1 26 1.785591 1.785744 22
4 139 1 33 2.038929 2.039358 25
5 136 1 39 2.036634 2.037062 25
6 126 1 41 1.788071 1.788093 23
7 124 2 5 1.785167 1.785193 24
8 58 3 15 2.551284 2.552319 29
9 127 3 23 1.823112 1.823381 22
10 141 3 25 2.004008 2.004344 26
11 52 3 34 1.911073 1.911538 26
12 110 3 40 1.970180 1.970629 25
13 146 3 43 1.780903 1.780921 22
14 118 4 16 2.536597 2.537731 29
15 106 4 22 1.858488 1.858741 22
16 121 4 27 1.911571 1.911962 25
17 116 4 35 1.861030 1.861421 25
18 103 4 38 2.062387 2.062740 25
19 149 4 44 1.782308 1.782313 23
20 131 5 13 2.456481 2.457747 29
21 115 5 18 1.994963 1.995342 24
22 147 5 28 1.781432 1.781516 22
23 138 5 29 2.071147 2.071565 24
24 135 5 39 1.919258 1.919708 25
25 122 6 8 1.827173 1.827176 23
26 117 6 15 2.527380 2.528921 29
27 105 6 20 1.964947 1.965112 23
28 120 6 27 2.023835 2.024073 25
29 104 6 31 1.961541 1.961759 23
30 143 6 40 2.009738 2.009988 25
31 134 7 9 1.772834 1.772836 24
32 123 7 16 2.575349 2.576527 29
33 129 7 19 1.975988 1.976664 23
34 142 7 25 1.919694 1.920372 25
35 57 7 32 1.895835 1.896286 28
36 130 7 38 1.899170 1.899602 23
37 95 10 16 2.460725 2.462527 27
38 91 10 17 1.820750 1.820780 22
39 114 10 24 2.021164 2.021385 25
40 63 10 32 2.072861 2.073119 25
41 140 10 35 2.238220 2.238441 27
42 96 10 37 1.836160 1.836169 24
43 85 11 13 2.571740 2.573311 33
44 86 11 20 1.979454 1.979654 24
45 87 11 22 2.102197 2.102379 25
46 137 11 29 1.933119 1.933336 24
47 145 11 33 1.966049 1.966326 24
48 88 11 42 1.826846 1.826851 23
49 97 12 15 2.402715 2.404069 27
50 112 12 18 1.910206 1.910627 27
51 92 12 21 1.781537 1.781679 22
52 94 12 30 1.786979 1.787000 22
53 89 12 31 2.043142 2.043574 24
54 62 12 34 2.047207 2.047634 26
55 113 13 36 1.613632 1.613658 24
56 50 14 17 3.375487 3.448285 37
57 49 14 19 3.189400 3.210321 35
58 65 14 21 3.236806 3.283383 35
59 46 14 23 3.209069 3.223303 35
60 90 14 36 1.495255 1.495257 19
61 99 15 36 1.612125 1.612147 22
62 98 16 36 1.611269 1.611322 22
63 128 19 45 1.014886 1.014956 18
64 111 21 28 3.156595 3.164973 33
65 109 23 45 1.633663 1.635757 22

Timing

Factor
Cpu 34423.64
System 418.94
Elapsed 35510.98


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