GENERAL INFO

Title: /PTaW P01Ta01W10O39-1H-iso-36288000
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116095
Program: ADF 2019
Author: Buils, Jordi
Formula: HO39PTaW10
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: -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 0.34
System 0.03
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.03
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -385.0534 eV
Kinetic Energy 406.2120 eV
Coulomb (Steric+OrbInt) Energy -15.7347 eV
XC Energy -411.0138 eV
Solvation -58.2762 eV
Total Bonding Energy -463.8662 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062809
Orthogonalized Fragments: 0.00045500388403
SCF: 0.00034429919132

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
-0.17855761 2.81775506 -1.46846442 3.18245410

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.53892632 4.73721590 -2.67988701 10.79348270 22.66739761 -1.25455638

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.940471 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.516 41.731 225.205 316.452
Internal Energy (kcal.mol-1): 0.889 0.889 127.089 128.866
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 213.237 219.198
G (kJ.mol-1 // kcal.mol-1) -44609.4 // -10661.9

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.100229 -2.576344 2.609003
P -0.064654 -0.056236 -0.030256
W 0.100712 2.500114 -2.514562
W -0.078070 2.544062 2.514696
W 2.415628 -2.665251 0.002571
W 2.593741 2.521124 -0.120929
W -2.577403 2.491546 0.074603
W -2.558622 -2.535094 -0.076371
W -2.502749 -0.247570 -2.664116
W -2.548333 0.102994 2.594047
W 2.568557 -0.150680 2.551382
W 2.484969 -0.057369 -2.628177
O 0.844482 -0.964582 0.862806
O -1.020029 -0.912001 -0.894805
O 0.855197 0.833561 -0.940935
O -0.896278 0.890677 0.916577
O -3.050695 -1.120764 1.181788
O 2.970283 -1.178242 -1.149679
O -3.025247 1.169836 -1.104648
O 3.012545 1.209849 1.208010
O 1.349787 -1.174216 -3.353416
O 1.143116 1.162031 3.007390
O -1.165817 1.151066 -2.999916
O -1.246848 -1.149756 3.112582
O -1.153353 3.028192 -1.135250
O -1.262240 -3.032768 1.227789
O 1.150199 3.036347 1.156931
O 1.192430 -3.274366 -1.127828
O 3.366012 -1.457969 1.509733
O -3.414018 -1.538643 -1.517856
O 3.395424 1.530687 -1.449959
O -3.405525 1.526097 1.546931
O 1.511066 -1.433289 3.478207
O 1.523874 1.528249 -3.363390
O -1.508896 1.514305 3.412530
O -1.776678 -1.430294 -3.739083
O -1.540483 -3.586758 -1.343109
O -1.498136 3.375889 1.510900
O 1.558205 -3.428315 1.561148
O 1.472905 3.395466 -1.457395
O -0.192093 -3.807881 3.866074
O 3.882044 -0.165429 -3.690536
O -0.200719 3.721373 -3.722951
O 0.219868 3.754037 3.738844
O 3.769903 -3.761505 -0.214383
O 3.771278 3.770498 0.199870
O -3.773391 3.737130 -0.211205
O -3.854607 -3.665331 0.218586
O -3.859206 0.320826 -3.627964
O -3.796616 -0.155851 3.785915
O 3.786235 0.204417 3.752377
H -0.559483 -3.373169 -1.328273

Total CPs

Type CP Number
3,-3 52
3,+1 36
3,-1 75
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.100229 -2.576344 2.609003 0.3882646E+07
2 -0.064654 -0.056236 -0.030256 0.2439539E+04
3 0.100712 2.500114 -2.514562 0.4361414E+07
4 -0.078070 2.544062 2.514696 0.4361415E+07
5 2.415628 -2.665251 0.002571 0.4361415E+07
6 2.593741 2.521124 -0.120929 0.4361415E+07
7 -2.577403 2.491546 0.074603 0.4361415E+07
8 -2.558622 -2.535094 -0.076371 0.4361415E+07
9 -2.502749 -0.247570 -2.664116 0.4361415E+07
10 -2.548333 0.102994 2.594047 0.4361415E+07
11 2.568557 -0.150680 2.551382 0.4361415E+07
12 2.484969 -0.057369 -2.628177 0.4361415E+07
13 0.844482 -0.964582 0.862806 0.3187806E+03
14 -1.020029 -0.912001 -0.894805 0.3187862E+03
15 0.855197 0.833561 -0.940935 0.3187882E+03
16 -0.896278 0.890677 0.916577 0.3187763E+03
17 -3.050695 -1.120764 1.181788 0.3188647E+03
18 2.970283 -1.178242 -1.149679 0.3188133E+03
19 -3.025247 1.169836 -1.104648 0.3189948E+03
20 3.012545 1.209849 1.208010 0.3188467E+03
21 1.349787 -1.174216 -3.353416 0.3193228E+03
22 1.143116 1.162031 3.007390 0.3188729E+03
23 -1.165817 1.151066 -2.999916 0.3188289E+03
24 -1.246848 -1.149756 3.112582 0.3188753E+03
25 -1.153353 3.028192 -1.135250 0.3188583E+03
26 -1.262240 -3.032768 1.227789 0.3188507E+03
27 1.150199 3.036347 1.156931 0.3188788E+03
28 1.192430 -3.274366 -1.127828 0.3192022E+03
29 3.366012 -1.457969 1.509733 0.3190012E+03
30 -3.414018 -1.538643 -1.517856 0.3189025E+03
31 3.395424 1.530687 -1.449959 0.3190224E+03
32 -3.405525 1.526097 1.546931 0.3189258E+03
33 1.511066 -1.433289 3.478207 0.3189037E+03
34 1.523874 1.528249 -3.363390 0.3189147E+03
35 -1.508896 1.514305 3.412530 0.3189269E+03
36 -1.776678 -1.430294 -3.739083 0.3192733E+03
37 -1.540483 -3.586758 -1.343109 0.3187057E+03
38 -1.498136 3.375889 1.510900 0.3189397E+03
39 1.558205 -3.428315 1.561148 0.3188815E+03
40 1.472905 3.395466 -1.457395 0.3189199E+03
41 -0.192093 -3.807881 3.866074 0.3191436E+03
42 3.882044 -0.165429 -3.690536 0.3192240E+03
43 -0.200719 3.721373 -3.722951 0.3192860E+03
44 0.219868 3.754037 3.738844 0.3192704E+03
45 3.769903 -3.761505 -0.214383 0.3192310E+03
46 3.771278 3.770498 0.199870 0.3192700E+03
47 -3.773391 3.737130 -0.211205 0.3192567E+03
48 -3.854607 -3.665331 0.218586 0.3192816E+03
49 -3.859206 0.320826 -3.627964 0.3192272E+03
50 -3.796616 -0.155851 3.785915 0.3192770E+03
51 3.786235 0.204417 3.752377 0.3192673E+03
52 -0.559483 -3.373169 -1.328273 0.4316123E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.727819 -0.504488 0.582271 0.9248874E-02 0.3890154E-01 0.1208121E-02 0.7218735E+00 -0.1445958E+01 0.7653673E-02 -0.5581961E-02 0.2071712E-02
54 -2.184753 -1.156053 -1.263021 0.2825450E-01 0.1187707E+00 0.2017498E-01 0.1520722E+01 -0.6695746E+01 0.2732083E-01 -0.2494899E-01 0.2371843E-02
55 -0.626349 -1.708904 0.559906 0.8651551E-02 0.3528578E-01 0.9944438E-03 0.7120383E+00 -0.1446975E+01 0.6927832E-02 -0.5034218E-02 0.1893614E-02
58 -0.124906 2.960510 0.131943 0.5585107E-02 0.2301991E-01 0.6401398E-03 0.5262944E+00 -0.4419569E+01 0.4341454E-02 -0.2927930E-02 0.1413524E-02
59 -1.812210 -1.746825 1.823825 0.1207600E-01 0.5919204E-01 0.2338427E-02 0.7399824E+00 -0.1256182E+01 0.1169038E-01 -0.8582759E-02 0.3107625E-02
65 -0.216179 -0.411843 -3.190761 0.3256618E-02 0.1292278E-01 0.1484357E-03 0.3815357E+00 -0.1576598E+01 0.2359235E-02 -0.1487774E-02 0.8714610E-03
68 -0.607162 0.483312 -1.683290 0.9077930E-02 0.3887943E-01 0.1200595E-02 0.7001718E+00 -0.1440473E+01 0.7614167E-02 -0.5508476E-02 0.2105691E-02
70 -1.764544 1.738430 -1.739641 0.1183061E-01 0.5792996E-01 0.2280571E-02 0.7306705E+00 -0.1281976E+01 0.1141865E-01 -0.8354806E-02 0.3063842E-02
71 -0.250058 -0.981859 -2.584871 0.2952079E-02 0.1164017E-01 0.1000844E-03 0.3596394E+00 -0.1311491E+01 0.2114455E-02 -0.1318869E-02 0.7955862E-03
73 -0.567994 -0.591536 1.724566 0.7780869E-02 0.3146936E-01 0.7715880E-03 0.6690196E+00 -0.1418223E+01 0.6122127E-02 -0.4376914E-02 0.1745212E-02
74 0.056524 -0.102063 2.987387 0.4951163E-02 0.1988342E-01 0.4660682E-03 0.4984643E+00 -0.3583434E+01 0.3726870E-02 -0.2482883E-02 0.1243986E-02
75 1.018919 -2.165795 1.346723 0.2365385E-01 0.9008317E-01 0.1071317E-01 0.1490983E+01 -0.3430130E+01 0.2061021E-01 -0.1869963E-01 0.1910579E-02
76 1.667988 0.517567 0.546979 0.7235655E-02 0.2945715E-01 0.6835117E-03 0.6332164E+00 -0.1430501E+01 0.5686723E-02 -0.4009158E-02 0.1677564E-02
82 -0.557264 1.660538 -0.536360 0.8637972E-02 0.3583743E-01 0.9957346E-03 0.6992449E+00 -0.1413470E+01 0.7017035E-02 -0.5074714E-02 0.1942321E-02
84 0.549054 0.464556 1.680839 0.8219932E-02 0.3429427E-01 0.9163105E-03 0.6727267E+00 -0.1419334E+01 0.6676989E-02 -0.4780412E-02 0.1896578E-02
86 0.551612 1.678153 0.484815 0.7862638E-02 0.3249004E-01 0.8163566E-03 0.6593916E+00 -0.1411360E+01 0.6307659E-02 -0.4492808E-02 0.1814851E-02
87 0.024241 -3.067608 0.108315 0.4578213E-02 0.1822547E-01 0.3671342E-03 0.4772666E+00 -0.2454469E+01 0.3400013E-02 -0.2243657E-02 0.1156356E-02
91 2.006454 -2.024868 2.063854 0.1201733E-01 0.5328834E-01 0.1783499E-02 0.8153190E+00 -0.1212980E+01 0.1069168E-01 -0.8061278E-02 0.2630403E-02
92 1.569600 -2.018019 -2.022604 0.6855095E-02 0.3032292E-01 0.9698586E-03 0.5621660E+00 -0.2052589E+01 0.5764091E-02 -0.3947453E-02 0.1816638E-02
93 0.294801 -1.935544 -0.728992 0.5623127E-02 0.2264457E-01 0.5623275E-03 0.5411017E+00 -0.2274309E+01 0.4284637E-02 -0.2908132E-02 0.1376505E-02
98 1.626541 -0.583215 -0.555484 0.8845737E-02 0.3788375E-01 0.1124507E-02 0.6882035E+00 -0.1425164E+01 0.7400281E-02 -0.5329624E-02 0.2070657E-02
101 -2.952850 -0.221562 -0.219725 0.5449844E-02 0.2258008E-01 0.4759070E-03 0.5150639E+00 -0.1655527E+01 0.4247938E-02 -0.2850855E-02 0.1397082E-02
106 -1.194462 1.176196 2.137019 0.2478663E-01 0.9854768E-01 0.1368904E-01 0.1473429E+01 -0.5535986E+01 0.2247474E-01 -0.2031255E-01 0.2162183E-02
107 2.108462 0.980330 -1.369489 0.2140060E-01 0.8086270E-01 0.8186815E-02 0.1405750E+01 -0.2798346E+01 0.1821348E-01 -0.1621129E-01 0.2002195E-02
108 -1.271166 2.104907 1.106438 0.2532471E-01 0.1003051E+00 0.1397988E-01 0.1500368E+01 -0.4740511E+01 0.2298811E-01 -0.2089996E-01 0.2088152E-02
110 -2.026279 2.022455 2.039852 0.1273874E-01 0.6038828E-01 0.2201818E-02 0.7928748E+00 -0.1171072E+01 0.1205973E-01 -0.9022385E-02 0.3037342E-02
113 1.749509 1.783131 1.768432 0.1258161E-01 0.6287086E-01 0.2642393E-02 0.7459750E+00 -0.1258347E+01 0.1243265E-01 -0.9147579E-02 0.3285068E-02
117 0.107499 2.969391 -0.096517 0.5586748E-02 0.2294491E-01 0.6420228E-03 0.5282731E+00 -0.4661408E+01 0.4329201E-02 -0.2922174E-02 0.1407027E-02
118 1.293501 2.069162 -1.051867 0.2314563E-01 0.8760313E-01 0.1008361E-01 0.1478683E+01 -0.3335040E+01 0.1999791E-01 -0.1809503E-01 0.1902874E-02
124 1.081122 -1.279100 2.138312 0.2142745E-01 0.7930986E-01 0.8530141E-02 0.1436273E+01 -0.3966829E+01 0.1796458E-01 -0.1610170E-01 0.1862881E-02
125 -1.721905 0.536467 -0.499316 0.9370519E-02 0.3943535E-01 0.1269075E-02 0.7277802E+00 -0.1471759E+01 0.7768402E-02 -0.5677967E-02 0.2090435E-02
128 2.930872 0.009039 0.031221 0.4655943E-02 0.1888580E-01 0.4402517E-03 0.4736860E+00 -0.6975066E+01 0.3520380E-02 -0.2319311E-02 0.1201069E-02
138 -2.126731 1.161965 1.233161 0.2425921E-01 0.9481668E-01 0.1260668E-01 0.1477484E+01 -0.5106651E+01 0.2163987E-01 -0.1957557E-01 0.2064302E-02
143 1.333964 0.962837 -2.132355 0.2518738E-01 0.9746183E-01 0.1254011E-01 0.1530207E+01 -0.3326795E+01 0.2245767E-01 -0.2054989E-01 0.1907786E-02
144 2.035140 2.013153 -2.001714 0.1240909E-01 0.5805854E-01 0.2125282E-02 0.7894296E+00 -0.1216004E+01 0.1158614E-01 -0.8657639E-02 0.2928498E-02
155 2.082935 -1.367640 1.018666 0.2290682E-01 0.8859036E-01 0.1028529E-01 0.1437148E+01 -0.3346919E+01 0.2006995E-01 -0.1799232E-01 0.2077636E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -3.258924 -3.145662 0.081809 0.2389901E+00 0.8846015E+00 0.3102997E+01 0.7169664E+01 0.4492042E-02 0.4116959E+00 -0.6022414E+00 -0.1905455E+00
57 -1.753383 -1.684659 -0.470163 0.4817646E-01 0.1907119E+00 0.9219884E-01 0.2304765E+01 0.1812678E-01 0.5009975E-01 -0.5252151E-01 -0.2421766E-02
60 -2.109294 -0.886044 -3.243123 0.2319915E+00 0.8959907E+00 0.3000317E+01 0.6736431E+01 0.1359245E-01 0.4008226E+00 -0.5776475E+00 -0.1768249E+00
61 -1.995151 -3.077759 -0.741499 0.1485516E+00 0.5557308E+00 0.1139161E+01 0.5166670E+01 0.1119033E+00 0.2122584E+00 -0.2855840E+00 -0.7332566E-01
62 -2.970920 -0.930101 -2.042499 0.1398091E+00 0.5370543E+00 0.1017655E+01 0.4832303E+01 0.2902470E-01 0.1976428E+00 -0.2610220E+00 -0.6337919E-01
63 -1.727274 -0.560276 -1.740243 0.4517836E-01 0.1794344E+00 0.8078686E-01 0.2200856E+01 0.2210475E-01 0.4636028E-01 -0.4786196E-01 -0.1501684E-02
64 -1.692404 0.486945 1.720659 0.3851979E-01 0.1490109E+00 0.5195149E-01 0.2031740E+01 0.1421261E-01 0.3744979E-01 -0.3764686E-01 -0.1970695E-03
67 -1.848065 -0.566389 2.856692 0.1643866E+00 0.6845103E+00 0.1538286E+01 0.4966042E+01 0.1208700E-01 0.2557228E+00 -0.3403181E+00 -0.8459526E-01
72 -0.209272 -1.282976 -3.519784 0.5383963E-02 0.2105022E-01 0.8328460E-03 0.5414104E+00 0.1155952E+00 0.3983238E-02 -0.2703920E-02 0.1279318E-02
78 -0.399036 0.326874 0.352625 0.1945250E+00 0.6395358E+00 0.1964189E+01 0.7036780E+01 0.2929953E-02 0.2941007E+00 -0.4283174E+00 -0.1342167E+00
80 -0.456466 -0.400367 -0.379285 0.2070689E+00 0.7623818E+00 0.2487167E+01 0.6550865E+01 0.3806014E-01 0.3351578E+00 -0.4797202E+00 -0.1445624E+00
81 0.457069 -1.732821 1.699110 0.3669690E-01 0.1531695E+00 0.5480516E-01 0.1823154E+01 0.1436943E-01 0.3716373E-01 -0.3603508E-01 0.1128644E-02
85 0.305396 0.304661 -0.398738 0.1970078E+00 0.6580696E+00 0.2056929E+01 0.6984688E+01 0.1565069E-02 0.3011954E+00 -0.4378734E+00 -0.1366780E+00
88 0.464129 1.632124 -1.692348 0.4500812E-01 0.1782754E+00 0.7795647E-01 0.2201270E+01 0.1231155E-01 0.4606390E-01 -0.4755896E-01 -0.1495064E-02
89 1.750853 -2.990592 -0.602947 0.2205884E+00 0.8577076E+00 0.2713474E+01 0.6470110E+01 0.2178754E-01 0.3741789E+00 -0.5339308E+00 -0.1597520E+00
90 1.952462 -3.053556 0.835078 0.1461309E+00 0.5621705E+00 0.1113984E+01 0.4969531E+01 0.1291221E-01 0.2101003E+00 -0.2796579E+00 -0.6955762E-01
94 1.598500 -1.780453 0.422940 0.3935315E-01 0.1521225E+00 0.5555259E-01 0.2062459E+01 0.2788213E-01 0.3842653E-01 -0.3882242E-01 -0.3958954E-03
95 3.147016 -3.257652 -0.114320 0.2324424E+00 0.8486589E+00 0.2891579E+01 0.7135191E+01 0.1121700E-01 0.3937491E+00 -0.5753335E+00 -0.1815844E+00
96 2.694612 -1.872818 -0.611239 0.1326880E+00 0.5489262E+00 0.9662336E+00 0.4333300E+01 0.9116332E-02 0.1905986E+00 -0.2439656E+00 -0.5336705E-01
97 2.899423 -2.020392 0.793574 0.8492515E-01 0.3382137E+00 0.3424717E+00 0.3343099E+01 0.4654920E-02 0.1034807E+00 -0.1224079E+00 -0.1892727E-01
99 3.230465 3.196440 0.051886 0.2382334E+00 0.8575740E+00 0.3014914E+01 0.7356634E+01 0.4457770E-02 0.4057981E+00 -0.5972027E+00 -0.1914046E+00
100 1.692084 1.648010 -0.525900 0.3237807E-01 0.1232196E+00 0.3332291E-01 0.1839437E+01 0.3543355E-01 0.2998054E-01 -0.2915619E-01 0.8243528E-03
102 -2.799088 -0.548316 1.838475 0.1425054E+00 0.5899939E+00 0.1124013E+01 0.4540997E+01 0.1018299E-01 0.2099640E+00 -0.2724295E+00 -0.6246553E-01
103 -3.235698 0.059342 -3.183883 0.2309278E+00 0.8483094E+00 0.2868302E+01 0.7060778E+01 0.2090434E-01 0.3909568E+00 -0.5698362E+00 -0.1788794E+00
105 -1.703729 1.659651 0.486974 0.3972163E-01 0.1544280E+00 0.5633118E-01 0.2063473E+01 0.2080916E-01 0.3901541E-01 -0.3942383E-01 -0.4084200E-03
109 -0.837071 1.986701 2.973546 0.1304054E+00 0.5192431E+00 0.8903008E+00 0.4450430E+01 0.3096630E-01 0.1828261E+00 -0.2358415E+00 -0.5301536E-01
111 -0.476925 1.682554 1.681929 0.4198195E-01 0.1661983E+00 0.6599851E-01 0.2102605E+01 0.2117486E-01 0.4226010E-01 -0.4297063E-01 -0.7105289E-03
112 -0.575225 1.776908 -2.756656 0.1492186E+00 0.6346376E+00 0.1272615E+01 0.4558187E+01 0.1967845E-01 0.2263061E+00 -0.2939529E+00 -0.6764673E-01
115 0.573765 1.802663 2.760861 0.1519690E+00 0.6364685E+00 0.1304983E+01 0.4685556E+01 0.1737525E-01 0.2303368E+00 -0.3015565E+00 -0.7121967E-01
116 0.858998 1.970320 -2.949203 0.1503767E+00 0.6020676E+00 0.1218821E+01 0.4867086E+01 0.5845455E-01 0.2224411E+00 -0.2943652E+00 -0.7192414E-01
119 0.830836 2.957968 -1.941742 0.1400424E+00 0.5552908E+00 0.1037254E+01 0.4686610E+01 0.3613636E-01 0.2009831E+00 -0.2631435E+00 -0.6216041E-01
120 0.578507 2.790391 1.786144 0.1572205E+00 0.6527617E+00 0.1398180E+01 0.4834746E+01 0.1784491E-01 0.2402910E+00 -0.3173916E+00 -0.7710056E-01
121 -0.061426 3.159968 -3.167477 0.2394229E+00 0.8786954E+00 0.3093151E+01 0.7239651E+01 0.1105510E-02 0.4115096E+00 -0.6033453E+00 -0.1918357E+00
122 1.352711 -2.165689 -2.181326 0.7053044E-02 0.2864817E-01 0.1367548E-02 0.6239416E+00 0.6914573E+00 0.5519477E-02 -0.3876913E-02 0.1642565E-02
123 0.847238 -1.963232 3.055219 0.1171434E+00 0.4880595E+00 0.7578525E+00 0.3959770E+01 0.8154311E-02 0.1618684E+00 -0.2017219E+00 -0.3985352E-01
127 1.986161 2.969202 -0.829310 0.1395503E+00 0.5519330E+00 0.1029769E+01 0.4687539E+01 0.2656841E-01 0.1997891E+00 -0.2615950E+00 -0.6180590E-01
129 3.226836 0.040638 3.200664 0.2381027E+00 0.8577723E+00 0.3013820E+01 0.7348213E+01 0.3343918E-02 0.4055909E+00 -0.5967388E+00 -0.1911479E+00
130 3.239608 -0.115604 -3.202395 0.2309562E+00 0.8391097E+00 0.2843282E+01 0.7139652E+01 0.1652275E-01 0.3894746E+00 -0.5691717E+00 -0.1796972E+00
131 2.947639 0.776950 -1.998944 0.7985402E-01 0.3229046E+00 0.3029010E+00 0.3160096E+01 0.1456123E-02 0.9633449E-01 -0.1119428E+00 -0.1560835E-01
132 1.638996 0.379697 -1.752835 0.3596918E-01 0.1367693E+00 0.4402058E-01 0.1974735E+01 0.4621022E-01 0.3404834E-01 -0.3390436E-01 0.1439799E-03
133 -3.223049 -0.036357 3.238189 0.2389805E+00 0.8676624E+00 0.3055014E+01 0.7309145E+01 0.1907822E-02 0.4088550E+00 -0.6007944E+00 -0.1919394E+00
134 -2.764106 0.496708 -1.838667 0.7895687E-01 0.3327945E+00 0.3117342E+00 0.3008986E+01 0.3711717E-02 0.9718968E-01 -0.1111807E+00 -0.1399105E-01
135 -2.986096 0.857886 2.025887 0.1351123E+00 0.5443891E+00 0.9714386E+00 0.4503276E+01 0.3510283E-01 0.1928788E+00 -0.2496603E+00 -0.5678152E-01
136 -1.790624 0.494533 -2.825510 0.1310901E+00 0.5470949E+00 0.9544545E+00 0.4260890E+01 0.1410634E-01 0.1883121E+00 -0.2398505E+00 -0.5153839E-01
137 -1.985278 0.854672 3.011743 0.1460066E+00 0.5740743E+00 0.1128507E+01 0.4859586E+01 0.3663875E-01 0.2119192E+00 -0.2803198E+00 -0.6840062E-01
139 -0.004807 2.964807 0.014055 0.5595951E-02 0.2268657E-01 0.6976615E-03 0.5357565E+00 0.6406233E+01 0.4287531E-02 -0.2903420E-02 0.1384111E-02
140 -1.815473 2.762171 -0.567729 0.1389008E+00 0.5762320E+00 0.1070534E+01 0.4455093E+01 0.1104883E-01 0.2030040E+00 -0.2619499E+00 -0.5894597E-01
141 -0.834994 2.969521 1.969963 0.1488330E+00 0.5874905E+00 0.1179057E+01 0.4902804E+01 0.3837273E-01 0.2179297E+00 -0.2889868E+00 -0.7105707E-01
145 1.992857 -0.833382 3.031445 0.1578045E+00 0.6211667E+00 0.1337846E+01 0.5112154E+01 0.2256075E-01 0.2358403E+00 -0.3163889E+00 -0.8054861E-01
146 1.870433 -0.659459 -3.020117 0.2360418E+00 0.9030299E+00 0.3101357E+01 0.6879536E+01 0.1228324E-01 0.4093561E+00 -0.5929547E+00 -0.1835986E+00
147 1.674944 -0.551476 1.675544 0.3316186E-01 0.1267054E+00 0.3544415E-01 0.1861585E+01 0.5490715E-01 0.3094560E-01 -0.3021485E-01 0.7307450E-03
149 2.799681 1.819029 0.588357 0.1496353E+00 0.6269389E+00 0.1268927E+01 0.4635656E+01 0.1486748E-01 0.2255845E+00 -0.2944343E+00 -0.6884979E-01
150 3.008941 1.981310 -0.834503 0.1855341E+00 0.7259075E+00 0.1887956E+01 0.5729340E+01 0.4702185E-01 0.2942750E+00 -0.4070732E+00 -0.1127982E+00
151 -2.993552 -1.995269 -0.845013 0.1399416E+00 0.5605258E+00 0.1046953E+01 0.4637271E+01 0.5342305E-01 0.2017256E+00 -0.2633196E+00 -0.6159409E-01
152 -2.802996 -1.780634 0.594060 0.1346493E+00 0.5634869E+00 0.1003616E+01 0.4325830E+01 0.1141822E-01 0.1954790E+00 -0.2500863E+00 -0.5460728E-01
153 0.302804 -0.423913 0.330929 0.1993773E+00 0.6827096E+00 0.2157792E+01 0.6868104E+01 0.8920268E-02 0.3091566E+00 -0.4476358E+00 -0.1384792E+00
156 -2.803041 1.777437 -0.558493 0.1889722E+00 0.7731733E+00 0.2038505E+01 0.5546249E+01 0.1910558E-01 0.3075377E+00 -0.4217821E+00 -0.1142444E+00
157 -3.000094 1.969663 0.858938 0.1418700E+00 0.5575601E+00 0.1063454E+01 0.4769497E+01 0.2916490E-01 0.2037301E+00 -0.2680701E+00 -0.6434004E-01
158 -1.861897 -2.786415 0.618116 0.1542143E+00 0.6385674E+00 0.1336160E+01 0.4785722E+01 0.1860927E-01 0.2337615E+00 -0.3078811E+00 -0.7411964E-01
160 1.824297 2.778650 0.556759 0.1218650E+00 0.5130666E+00 0.8117198E+00 0.4023195E+01 0.1272677E-01 0.1715181E+00 -0.2147695E+00 -0.4325141E-01
161 1.968832 0.784478 -2.998196 0.1253930E+00 0.4872029E+00 0.8059102E+00 0.4443161E+01 0.2033671E-01 0.1713972E+00 -0.2209937E+00 -0.4959647E-01
162 1.808828 0.545383 2.776631 0.1236161E+00 0.5140769E+00 0.8270556E+00 0.4111911E+01 0.1665229E-01 0.1737561E+00 -0.2189929E+00 -0.4523686E-01
163 -3.223650 3.164244 -0.079419 0.2358128E+00 0.8595410E+00 0.2974871E+01 0.7215929E+01 0.6904251E-02 0.4016896E+00 -0.5884940E+00 -0.1868044E+00
164 0.029612 -3.347493 -1.250641 0.3700276E-01 0.1101385E+00 0.5884992E-01 0.2570776E+01 0.6597547E-02 0.3015398E-01 -0.3277333E-01 -0.2619351E-02
165 -0.622470 -2.806311 1.873496 0.1205299E+00 0.5237855E+00 0.8453360E+00 0.3869169E+01 0.7611520E-02 0.1717399E+00 -0.2125333E+00 -0.4079348E-01
166 -0.056425 -3.238772 3.284988 0.2162343E+00 0.8051128E+00 0.2509752E+01 0.6667514E+01 0.1814598E-02 0.3578563E+00 -0.5144345E+00 -0.1565781E+00
167 2.787642 0.572855 1.834848 0.1315895E+00 0.5582489E+00 0.9716351E+00 0.4202303E+01 0.1176199E-01 0.1907886E+00 -0.2420150E+00 -0.5122639E-01
168 2.980560 -0.851393 1.983886 0.1803584E+00 0.7044164E+00 0.1771292E+01 0.5632193E+01 0.5249350E-01 0.2827115E+00 -0.3893188E+00 -0.1066074E+00
169 -0.611488 -1.817649 2.865189 0.1109360E+00 0.4831851E+00 0.7094617E+00 0.3652754E+01 0.2050858E-01 0.1540707E+00 -0.1873451E+00 -0.3327443E-01
170 0.871678 -3.015142 2.042929 0.1252576E+00 0.5210377E+00 0.8724081E+00 0.4147159E+01 0.2728125E-01 0.1768741E+00 -0.2234887E+00 -0.4661462E-01
171 -0.567916 2.763383 -1.776319 0.1412549E+00 0.5894720E+00 0.1109192E+01 0.4478741E+01 0.1016283E-01 0.2082492E+00 -0.2691304E+00 -0.6088119E-01
172 -1.994170 2.943163 0.834662 0.1231368E+00 0.4930947E+00 0.7867028E+00 0.4259209E+01 0.1809840E-01 0.1696905E+00 -0.2161074E+00 -0.4641684E-01
173 0.082274 3.197764 3.176125 0.2379107E+00 0.8687568E+00 0.3039481E+01 0.7245555E+01 0.2419703E-02 0.4070689E+00 -0.5969485E+00 -0.1898797E+00
174 2.727911 -0.655924 -1.837739 0.1483138E+00 0.6071712E+00 0.1219543E+01 0.4716336E+01 0.7843850E-02 0.2205128E+00 -0.2892329E+00 -0.6872004E-01
175 -0.777867 -3.418761 -1.330128 0.3112325E+00 -0.1600158E+01 0.5415354E+01 -0.6155431E+01 0.1754733E-02 0.1437096E+00 -0.6874588E+00 -0.5437492E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
66 -2.366576 0.025816 0.049076 0.4857115E-02 0.2041559E-01 0.1977864E-03 0.4701991E+00 -0.4113024E+00 0.3802574E-02 -0.2501249E-02 0.1301325E-02
69 -1.125340 -1.114636 1.189059 0.4911589E-02 0.1983848E-01 0.1421785E-03 0.4929559E+00 -0.1037043E+00 0.3713893E-02 -0.2468165E-02 0.1245728E-02
77 0.004065 -0.073515 2.354838 0.4185824E-02 0.1709384E-01 0.1313694E-03 0.4382703E+00 -0.2941093E+00 0.3161128E-02 -0.2048796E-02 0.1112331E-02
79 -0.174128 -0.521106 -2.589462 0.2813486E-02 0.1121436E-01 0.7371043E-04 0.3445454E+00 -0.7089113E+00 0.2030054E-02 -0.1256518E-02 0.7735360E-03
83 1.110099 1.068408 1.060512 0.4491497E-02 0.1845011E-01 0.1252743E-03 0.4566666E+00 -0.1513390E+00 0.3426083E-02 -0.2239639E-02 0.1186445E-02
104 -1.141254 1.095784 -1.114746 0.5058073E-02 0.2099008E-01 0.1583159E-03 0.4892990E+00 -0.2201158E+00 0.3926280E-02 -0.2605041E-02 0.1321239E-02
114 0.029328 2.282268 -0.013836 0.4477313E-02 0.1862298E-01 0.1492763E-03 0.4500490E+00 -0.3227993E+00 0.3453049E-02 -0.2250353E-02 0.1202696E-02
126 1.794791 -1.839058 1.852553 0.1151937E-01 0.4955234E-01 0.9389409E-03 0.8170785E+00 -0.4995480E+00 0.9945729E-02 -0.7503374E-02 0.2442355E-02
142 -1.836640 1.823454 1.843866 0.1226377E-01 0.5611326E-01 0.1198059E-02 0.8009173E+00 -0.6176867E+00 0.1122480E-01 -0.8421279E-02 0.2803518E-02
148 2.322366 0.003979 0.040435 0.3984702E-02 0.1667921E-01 0.1297158E-03 0.4137749E+00 -0.2743239E+00 0.3067428E-02 -0.1965054E-02 0.1102374E-02
154 1.833804 1.781780 -1.800565 0.1181866E-01 0.5360057E-01 0.1107897E-02 0.7883589E+00 -0.4746576E+00 0.1069412E-01 -0.7988089E-02 0.2706027E-02
159 -0.089003 -2.417693 -0.114338 0.3723376E-02 0.1514659E-01 0.9441846E-04 0.4069364E+00 -0.2449414E+00 0.2781252E-02 -0.1775857E-02 0.1005395E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 81 1 13 2.490160 2.491528 29
2 169 1 24 2.025675 2.025866 25
3 165 1 26 1.993087 1.993368 26
4 123 1 33 2.013096 2.013489 25
5 170 1 39 1.987347 1.987765 25
6 166 1 41 1.783919 1.783920 21
7 153 2 13 1.564986 1.565017 21
8 80 2 14 1.546778 1.546883 22
9 85 2 15 1.570732 1.570767 22
10 78 2 16 1.576304 1.576312 22
11 88 3 15 2.413079 2.414361 27
12 112 3 23 1.913006 1.913458 25
13 171 3 25 1.937537 1.938029 24
14 116 3 34 1.921047 1.921630 23
15 119 3 40 1.949915 1.950482 23
16 121 3 43 1.744287 1.744294 23
17 111 4 16 2.440723 2.441888 27
18 115 4 22 1.908940 1.909357 23
19 120 4 27 1.895921 1.896332 29
20 109 4 35 1.978324 1.978893 25
21 141 4 38 1.927727 1.928249 23
22 173 4 44 1.746810 1.746816 22
23 94 5 13 2.469975 2.471033 29
24 96 5 18 1.961254 1.961675 24
25 89 5 28 1.773425 1.773506 23
26 97 5 29 2.152277 2.152796 25
27 90 5 39 1.935615 1.936139 25
28 95 5 45 1.755820 1.755847 25
29 100 6 15 2.557893 2.558858 29
30 149 6 20 1.913352 1.913807 25
31 160 6 27 1.995544 1.995944 23
32 150 6 31 1.841191 1.841568 25
33 127 6 40 1.951125 1.951701 24
34 99 6 46 1.746551 1.746563 25
35 105 7 16 2.469390 2.470358 29
36 156 7 19 1.827051 1.827400 22
37 140 7 25 1.944134 1.944470 23
38 157 7 32 1.945669 1.946167 23
39 172 7 38 2.002456 2.003026 25
40 163 7 47 1.750301 1.750316 23
41 57 8 14 2.381498 2.383036 27
42 152 8 17 1.955870 1.956297 23
43 158 8 26 1.905025 1.905334 23
44 151 8 30 1.949999 1.950653 23
45 61 8 37 1.935777 1.936899 25
46 56 8 48 1.744710 1.744721 21
47 63 9 14 2.402163 2.403849 27
48 134 9 19 2.171172 2.171513 25
49 136 9 23 1.963754 1.964176 27
50 62 9 30 1.952227 1.952803 25
51 60 9 36 1.755440 1.755456 22
52 103 9 49 1.758423 1.758449 24
53 64 10 16 2.482666 2.483695 31
54 102 10 17 1.935052 1.935502 26
55 67 10 24 1.879395 1.879716 27
56 135 10 32 1.963785 1.964396 24
57 137 10 35 1.934461 1.935040 28
58 133 10 50 1.745211 1.745217 23
59 147 11 13 2.546794 2.547759 29
60 167 11 20 1.962859 1.963259 23
61 162 11 22 1.990737 1.991167 23
62 168 11 29 1.852018 1.852442 22
63 145 11 33 1.903254 1.903688 23
64 129 11 51 1.746774 1.746784 22
65 132 12 15 2.509322 2.510353 29
66 174 12 18 1.917770 1.918178 25
67 146 12 21 1.749845 1.749878 22
68 131 12 31 2.176935 2.177483 27
69 161 12 34 1.994600 1.995180 23
70 130 12 42 1.758437 1.758473 24
71 122 21 28 3.064087 3.076527 33
72 72 21 36 3.160554 3.162142 35
73 139 25 27 3.249694 3.253455 35
74 164 28 52 1.766108 1.768730 25
75 175 37 52 1.004092 1.004214 21

Timing

Factor
Cpu 57024.76
System 523.26
Elapsed 58522.20


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