GENERAL INFO

Title: /AsMoW As01Mo01W08O34-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115894
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMoO34W8
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: -9
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 1.48
System 0.06
Elapsed 2.75

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.59
System 0.06
Elapsed 1.96

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.34

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.10

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -303.9777 eV
Kinetic Energy 354.4873 eV
Coulomb (Steric+OrbInt) Energy 12.9591 eV
XC Energy -357.8285 eV
Solvation -101.0243 eV
Total Bonding Energy -395.3841 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000056912
Orthogonalized Fragments: 0.00041616502534
SCF: 0.00027896705221

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
1.46612590 0.71357693 -27.42878138 27.47720447

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.96399981 3.18771460 -1.52934451 -46.41753764 -1.33108450 89.38153744

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.988929 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.916 40.886 205.233 295.035
Internal Energy (kcal.mol-1): 0.889 0.889 101.055 102.832
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 184.918 190.880
G (kJ.mol-1 // kcal.mol-1) -38084.1 // -9102.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.097230 -3.604138 -0.045060
W 0.096952 3.589610 -0.040886
W -2.192307 0.006151 2.926660
W 3.072419 -1.876762 -0.042225
W 1.107643 1.897760 2.921773
W -3.178174 1.714586 -0.044834
W -3.171084 -1.721200 -0.038429
W 1.091242 -1.899156 2.926398
O 4.723636 -2.509908 0.122550
O 1.440816 2.502733 4.550575
O -4.546939 2.833102 0.124526
O 0.798086 -1.382663 0.329688
O 0.000999 0.010387 -2.062965
O 0.786838 1.390392 0.343151
O -1.610137 -0.003628 0.326136
O -2.903653 -1.723043 -1.788351
O 3.345551 0.001628 0.358054
O -2.906832 1.717385 -1.793668
O 1.493840 -0.003020 3.129655
O 2.946413 1.642179 -1.789196
O -0.751036 -1.299242 3.126757
O -0.027344 3.349437 -1.790158
O -1.670503 -2.893314 0.352619
O -1.675438 2.887974 0.345330
O -0.046416 -3.365171 -1.792520
O -0.747691 1.290754 3.116284
O 2.936520 -1.633521 -1.790804
O 2.744738 -2.075185 2.057003
O 4.748308 2.518726 0.116835
O 2.760519 2.081975 2.080278
O -4.137050 -0.002828 -0.058247
O 0.423833 -3.419559 2.055207
O 2.070956 3.577682 -0.057275
O -3.173859 -1.339447 2.061136
O -4.539487 -2.840051 0.133636
O -3.177598 1.343283 2.057498
O 2.063437 -3.571844 -0.065758
O 0.425166 3.417190 2.057740
O -0.184574 -5.349527 0.120066
O 1.443710 -2.509324 4.548325
O -0.185870 5.336325 0.119994
O -2.891829 0.008306 4.551111
Mo 3.101742 1.897322 -0.053278
As -0.003271 0.007644 -0.416934

Total CPs

Type CP Number
3,-3 44
3,+1 22
3,-1 58
3,+3 7

CP type: (3,-3) Atom

CP # x y z rho
1 0.097230 -3.604138 -0.045060 0.4361415E+07
2 0.096952 3.589610 -0.040886 0.4361415E+07
3 -2.192307 0.006151 2.926660 0.4361415E+07
4 3.072419 -1.876762 -0.042225 0.4361415E+07
5 1.107643 1.897760 2.921773 0.4361415E+07
6 -3.178174 1.714586 -0.044834 0.4361415E+07
7 -3.171084 -1.721200 -0.038429 0.4361415E+07
8 1.091242 -1.899156 2.926398 0.4361415E+07
9 4.723636 -2.509908 0.122550 0.3191579E+03
10 1.440816 2.502733 4.550575 0.3191638E+03
11 -4.546939 2.833102 0.124526 0.3191576E+03
12 0.798086 -1.382663 0.329688 0.3190150E+03
13 0.000999 0.010387 -2.062965 0.3192237E+03
14 0.786838 1.390392 0.343151 0.3190287E+03
15 -1.610137 -0.003628 0.326136 0.3190124E+03
16 -2.903653 -1.723043 -1.788351 0.3192174E+03
17 3.345551 0.001628 0.358054 0.3188730E+03
18 -2.906832 1.717385 -1.793668 0.3192170E+03
19 1.493840 -0.003020 3.129655 0.3188524E+03
20 2.946413 1.642179 -1.789196 0.3193544E+03
21 -0.751036 -1.299242 3.126757 0.3188536E+03
22 -0.027344 3.349437 -1.790158 0.3192190E+03
23 -1.670503 -2.893314 0.352619 0.3188039E+03
24 -1.675438 2.887974 0.345330 0.3188051E+03
25 -0.046416 -3.365171 -1.792520 0.3192168E+03
26 -0.747691 1.290754 3.116284 0.3188549E+03
27 2.936520 -1.633521 -1.790804 0.3192175E+03
28 2.744738 -2.075185 2.057003 0.3189581E+03
29 4.748308 2.518726 0.116835 0.3192819E+03
30 2.760519 2.081975 2.080278 0.3190001E+03
31 -4.137050 -0.002828 -0.058247 0.3188826E+03
32 0.423833 -3.419559 2.055207 0.3189580E+03
33 2.070956 3.577682 -0.057275 0.3189449E+03
34 -3.173859 -1.339447 2.061136 0.3189580E+03
35 -4.539487 -2.840051 0.133636 0.3191572E+03
36 -3.177598 1.343283 2.057498 0.3189583E+03
37 2.063437 -3.571844 -0.065758 0.3188831E+03
38 0.425166 3.417190 2.057740 0.3189590E+03
39 -0.184574 -5.349527 0.120066 0.3191574E+03
40 1.443710 -2.509324 4.548325 0.3191657E+03
41 -0.185870 5.336325 0.119994 0.3191576E+03
42 -2.891829 0.008306 4.551111 0.3191648E+03
43 3.101742 1.897322 -0.053278 0.1240649E+06
44 -0.003271 0.007644 -0.416934 0.4276110E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -0.880173 -1.521928 0.169092 0.8789436E-02 0.3564826E-01 0.9548283E-03 0.7236188E+00 -0.1380726E+01 0.7016200E-02 -0.5120334E-02 0.1895865E-02
46 -1.182903 2.081315 1.713901 0.4883080E-02 0.1968507E-01 0.4912937E-03 0.4920010E+00 -0.1206875E+02 0.3684390E-02 -0.2447512E-02 0.1236878E-02
49 1.761677 0.016548 0.173227 0.8606501E-02 0.3457963E-01 0.9108922E-03 0.7202842E+00 -0.1394228E+01 0.6801070E-02 -0.4957232E-02 0.1843837E-02
51 -0.506601 0.840611 1.461597 0.5443942E-02 0.2062487E-01 0.3142401E-03 0.5628739E+00 -0.1365125E+01 0.3921195E-02 -0.2686172E-02 0.1235022E-02
54 -2.273653 0.514034 1.350419 0.2192545E-01 0.8094875E-01 0.9020374E-02 0.1462123E+01 -0.4375103E+01 0.1842300E-01 -0.1660881E-01 0.1814186E-02
55 -0.000980 -0.004216 3.107295 0.1294866E-01 0.6522638E-01 0.2828763E-02 0.7543357E+00 -0.1242261E+01 0.1292117E-01 -0.9535747E-02 0.3385424E-02
56 -3.352365 0.000435 1.256884 0.1212976E-01 0.5674492E-01 0.1979318E-02 0.7776304E+00 -0.1192978E+01 0.1129609E-01 -0.8405958E-02 0.2890136E-02
59 -0.495369 -0.845321 1.464683 0.5291874E-02 0.2000461E-01 0.2941476E-03 0.5535611E+00 -0.1359948E+01 0.3795509E-02 -0.2589865E-02 0.1205644E-02
60 -2.839920 0.000603 0.092109 0.2968924E-01 0.1188738E+00 0.2028506E-01 0.1650158E+01 -0.5930410E+01 0.2798565E-01 -0.2625286E-01 0.1732791E-02
62 -2.267441 -0.506576 1.360026 0.2204244E-01 0.8122757E-01 0.9053425E-02 0.1470085E+01 -0.4260644E+01 0.1851340E-01 -0.1671992E-01 0.1793487E-02
65 -1.212054 -2.072178 1.723276 0.4892101E-02 0.1971542E-01 0.4941446E-03 0.4927569E+00 -0.1189686E+02 0.3690692E-02 -0.2452528E-02 0.1238164E-02
70 -0.895474 1.516804 0.165425 0.8985011E-02 0.3627281E-01 0.9961396E-03 0.7377282E+00 -0.1388169E+01 0.7160446E-02 -0.5252690E-02 0.1907756E-02
71 1.771390 1.719380 1.172488 0.2098821E-01 0.8067114E-01 0.9272242E-02 0.1364124E+01 -0.6383005E+01 0.1803042E-01 -0.1589305E-01 0.2137367E-02
72 1.574703 -1.703763 1.353201 0.2197400E-01 0.8119937E-01 0.9082712E-02 0.1462993E+01 -0.4396634E+01 0.1848298E-01 -0.1666612E-01 0.1816860E-02
78 1.693363 2.900094 1.260238 0.1190190E-01 0.5529164E-01 0.1908367E-02 0.7732399E+00 -0.1205857E+01 0.1099668E-01 -0.8170446E-02 0.2826232E-02
79 0.972546 -0.001194 1.469828 0.5328490E-02 0.2015015E-01 0.2988079E-03 0.5559151E+00 -0.1361478E+01 0.3825099E-02 -0.2612660E-02 0.1212439E-02
83 2.403007 0.089165 1.727867 0.4819199E-02 0.1951315E-01 0.4692356E-03 0.4855609E+00 -0.5696389E+01 0.3646977E-02 -0.2415665E-02 0.1231312E-02
85 0.685095 2.218933 1.362703 0.2251651E-01 0.8344950E-01 0.9572191E-02 0.1482602E+01 -0.4260621E+01 0.1906335E-01 -0.1726432E-01 0.1799026E-02
102 1.417491 -2.445837 0.090308 0.2945562E-01 0.1179339E+00 0.1996563E-01 0.1641553E+01 -0.5965016E+01 0.2772210E-01 -0.2596072E-01 0.1761379E-02
105 1.576209 2.354348 0.097002 0.2802507E-01 0.1101938E+00 0.1637540E-01 0.1616964E+01 -0.3645930E+01 0.2578978E-01 -0.2403110E-01 0.1758675E-02
106 1.672459 -2.897686 1.252592 0.1211183E-01 0.5668986E-01 0.1977745E-02 0.7764689E+00 -0.1194056E+01 0.1128239E-01 -0.8392315E-02 0.2890076E-02
112 0.684854 -2.221614 1.348812 0.2192794E-01 0.8102795E-01 0.9057568E-02 0.1460970E+01 -0.4440901E+01 0.1843713E-01 -0.1661728E-01 0.1819854E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -3.909046 -2.323164 0.055650 0.2202964E+00 0.8233798E+00 0.2628161E+01 0.6724995E+01 0.1930137E-01 0.3679477E+00 -0.5300504E+00 -0.1621027E+00
48 -3.159188 -1.508944 1.063340 0.8905811E-01 0.3596186E+00 0.3845330E+00 0.3403247E+01 0.1775745E-01 0.1109310E+00 -0.1319574E+00 -0.2102640E-01
50 -3.164494 1.507875 1.058449 0.8879293E-01 0.3590742E+00 0.3826684E+00 0.3391509E+01 0.1736037E-01 0.1105875E+00 -0.1314065E+00 -0.2081896E-01
52 -2.348567 0.839454 0.131519 0.5271985E-01 0.2006411E+00 0.1085630E+00 0.2545757E+01 0.1729521E-01 0.5472283E-01 -0.5928538E-01 -0.4562551E-02
53 -3.916345 2.316421 0.047760 0.2204192E+00 0.8230925E+00 0.2629312E+01 0.6733592E+01 0.1926585E-01 0.3681141E+00 -0.5304551E+00 -0.1623410E+00
58 -2.706659 -0.710335 2.450045 0.1697810E+00 0.6599481E+00 0.1550129E+01 0.5435653E+01 0.3324236E-01 0.2594601E+00 -0.3539331E+00 -0.9447303E-01
61 -2.344867 -0.845941 0.134525 0.5342432E-01 0.2038694E+00 0.1124507E+00 0.2561491E+01 0.1759280E-01 0.5573697E-01 -0.6050659E-01 -0.4769616E-02
63 -1.900406 0.000610 1.589366 0.2603850E-01 0.9390732E-01 0.1750897E-01 0.1678573E+01 0.8698620E-01 0.2221915E-01 -0.2096147E-01 0.1257680E-02
64 -2.570372 0.007320 3.802661 0.2247652E+00 0.8075511E+00 0.2657808E+01 0.7090195E+01 0.3567859E-03 0.3731625E+00 -0.5444372E+00 -0.1712747E+00
67 -2.364794 -2.334169 0.162711 0.1383858E+00 0.5736964E+00 0.1061626E+01 0.4447171E+01 0.4121632E-02 0.2019213E+00 -0.2604185E+00 -0.5849722E-01
68 -1.414165 0.679343 3.017251 0.1397034E+00 0.5837365E+00 0.1085743E+01 0.4440258E+01 0.1390326E-01 0.2052869E+00 -0.2646397E+00 -0.5935280E-01
73 -1.416822 -0.677732 3.022717 0.1353885E+00 0.5654119E+00 0.1014168E+01 0.4350618E+01 0.1361788E-01 0.1967308E+00 -0.2521086E+00 -0.5537781E-01
74 0.943911 -1.639116 1.591132 0.2608165E-01 0.9405906E-01 0.1761075E-01 0.1680496E+01 0.8499103E-01 0.2226259E-01 -0.2101041E-01 0.1252176E-02
75 -0.837869 -3.213857 0.159682 0.1375312E+00 0.5698468E+00 0.1046908E+01 0.4431226E+01 0.3541097E-02 0.2001878E+00 -0.2579139E+00 -0.5772609E-01
77 1.141880 3.565133 -0.045328 0.1329613E+00 0.5092872E+00 0.9034254E+00 0.4686614E+01 0.4171908E-01 0.1843326E+00 -0.2413433E+00 -0.5701075E-01
80 -0.840787 3.204122 0.157819 0.1379834E+00 0.5727219E+00 0.1056260E+01 0.4433166E+01 0.4785836E-02 0.2012441E+00 -0.2593078E+00 -0.5806365E-01
81 0.272979 3.481737 1.060739 0.8961672E-01 0.3625752E+00 0.3910101E+00 0.3410857E+01 0.1865155E-01 0.1119580E+00 -0.1332723E+00 -0.2131424E-01
82 -0.054286 4.530765 0.047309 0.2198114E+00 0.8239325E+00 0.2621831E+01 0.6695842E+01 0.1924967E-01 0.3671938E+00 -0.5284045E+00 -0.1612107E+00
84 0.115545 -1.566546 3.022686 0.1377880E+00 0.5758065E+00 0.1053895E+01 0.4399018E+01 0.1339040E-01 0.2015087E+00 -0.2590658E+00 -0.5755709E-01
87 0.021547 -3.472890 -0.986858 0.2234664E+00 0.8739710E+00 0.2803015E+01 0.6488386E+01 0.8304323E-02 0.3819394E+00 -0.5453860E+00 -0.1634466E+00
88 -0.053598 -4.544744 0.045214 0.2204625E+00 0.8227856E+00 0.2629096E+01 0.6738309E+01 0.1900829E-01 0.3681386E+00 -0.5305807E+00 -0.1624422E+00
89 0.272204 -3.489769 1.057217 0.8909203E-01 0.3603491E+00 0.3856524E+00 0.3398504E+01 0.1691279E-01 0.1110852E+00 -0.1320831E+00 -0.2099791E-01
90 0.438732 -2.445992 0.132996 0.5224132E-01 0.1985257E+00 0.1061125E+00 0.2534078E+01 0.1750316E-01 0.5404927E-01 -0.5846711E-01 -0.4417840E-02
91 0.432768 2.441395 0.141687 0.5513317E-01 0.2101675E+00 0.1209868E+00 0.2618600E+01 0.1869806E-01 0.5795894E-01 -0.6337601E-01 -0.5417066E-02
92 0.031908 3.457797 -0.983594 0.2231933E+00 0.8733668E+00 0.2797672E+01 0.6479651E+01 0.7934605E-02 0.3813575E+00 -0.5443732E+00 -0.1630158E+00
93 -0.776443 0.001902 -0.062484 0.1586476E+00 0.3675012E+00 0.8175505E+00 0.8717869E+01 0.1430651E-02 0.1947430E+00 -0.2976107E+00 -0.1028677E+00
94 1.898499 -1.598256 0.134376 0.5254028E-01 0.1997611E+00 0.1076191E+00 0.2542473E+01 0.1796572E-01 0.5445547E-01 -0.5897068E-01 -0.4515207E-02
95 0.382232 -0.661408 -0.060607 0.1588880E+00 0.3673587E+00 0.8196090E+00 0.8743286E+01 0.1831919E-02 0.1950565E+00 -0.2982734E+00 -0.1032169E+00
96 0.376040 0.673668 -0.053559 0.1608377E+00 0.3741238E+00 0.8461728E+00 0.8761482E+01 0.2658832E-02 0.1989323E+00 -0.3043336E+00 -0.1054013E+00
97 -0.001234 0.008930 -1.219144 0.2074109E+00 0.6044795E+00 0.1742232E+01 0.8284843E+01 0.3826537E-03 0.3094140E+00 -0.4677081E+00 -0.1582941E+00
99 1.138657 -3.568381 -0.051709 0.1352996E+00 0.5192770E+00 0.9392854E+00 0.4731967E+01 0.4220676E-01 0.1889296E+00 -0.2480399E+00 -0.5911032E-01
100 0.940067 1.638823 1.596709 0.2688700E-01 0.9726305E-01 0.1927632E-01 0.1709631E+01 0.8129819E-01 0.2313901E-01 -0.2196225E-01 0.1176756E-02
101 0.125862 1.562079 3.014899 0.1329802E+00 0.5571375E+00 0.9782232E+00 0.4285113E+01 0.1267787E-01 0.1923311E+00 -0.2453779E+00 -0.5304675E-01
103 1.299279 0.884005 3.022120 0.1366976E+00 0.5714720E+00 0.1037590E+01 0.4374074E+01 0.1414466E-01 0.1993979E+00 -0.2559278E+00 -0.5652988E-01
104 1.912407 1.615131 0.135437 0.4505026E-01 0.1739708E+00 0.7791507E-01 0.2259257E+01 0.2400747E-01 0.4537200E-01 -0.4725129E-01 -0.1879295E-02
107 1.287730 2.224704 3.800032 0.2244241E+00 0.8081803E+00 0.2654938E+01 0.7066767E+01 0.8363463E-03 0.3726643E+00 -0.5432835E+00 -0.1706192E+00
109 1.984990 1.989392 2.458391 0.1756928E+00 0.6820983E+00 0.1668171E+01 0.5567873E+01 0.3699655E-01 0.2719263E+00 -0.3733279E+00 -0.1014017E+00
110 2.883404 -1.975452 1.059372 0.8904295E-01 0.3596788E+00 0.3845417E+00 0.3401713E+01 0.1768915E-01 0.1109266E+00 -0.1319335E+00 -0.2100693E-01
111 1.967503 -1.985850 2.447771 0.1700100E+00 0.6608317E+00 0.1554934E+01 0.5440593E+01 0.3362364E-01 0.2599434E+00 -0.3546790E+00 -0.9473553E-01
113 3.215549 0.895349 0.155902 0.1269576E+00 0.5222421E+00 0.8618162E+00 0.4231613E+01 0.3496469E-02 0.1791206E+00 -0.2276807E+00 -0.4856009E-01
114 3.015055 1.761016 -0.978981 0.2131421E+00 0.8262551E+00 0.2505322E+01 0.6342803E+01 0.1073889E-01 0.3560747E+00 -0.5055857E+00 -0.1495109E+00
115 2.904952 1.987463 1.059009 0.7778008E-01 0.3147398E+00 0.2844857E+00 0.3102955E+01 0.1857193E-01 0.9314927E-01 -0.1076136E+00 -0.1446433E-01
116 2.541235 2.770195 -0.050694 0.1264540E+00 0.4788053E+00 0.7912384E+00 0.4585028E+01 0.4964739E-01 0.1712732E+00 -0.2228451E+00 -0.5157187E-01
117 3.204289 -0.875033 0.163624 0.1400210E+00 0.5773050E+00 0.1082745E+01 0.4506748E+01 0.5520797E-02 0.2046245E+00 -0.2649228E+00 -0.6029827E-01
118 -3.666405 -0.802026 -0.044716 0.1336906E+00 0.5131397E+00 0.9148455E+00 0.4694029E+01 0.4196940E-01 0.1858855E+00 -0.2434860E+00 -0.5760055E-01
119 -3.025808 -1.719370 -0.981524 0.2231180E+00 0.8724424E+00 0.2792068E+01 0.6482873E+01 0.8355411E-02 0.3810709E+00 -0.5440313E+00 -0.1629603E+00
120 -2.370895 2.327999 0.156180 0.1376261E+00 0.5702769E+00 0.1048390E+01 0.4432978E+01 0.3098067E-02 0.2003805E+00 -0.2581918E+00 -0.5781129E-01
121 -2.709109 0.717971 2.448143 0.1707538E+00 0.6636930E+00 0.1570334E+01 0.5456699E+01 0.3391277E-01 0.2615144E+00 -0.3571055E+00 -0.9559113E-01
122 0.731942 -2.701710 2.446787 0.1705145E+00 0.6634512E+00 0.1566792E+01 0.5445941E+01 0.3386360E-01 0.2611217E+00 -0.3563806E+00 -0.9525890E-01
123 2.996150 -1.746063 -0.984547 0.2228835E+00 0.8713371E+00 0.2786623E+01 0.6479726E+01 0.7193755E-02 0.3804739E+00 -0.5431136E+00 -0.1626397E+00
124 2.522082 -2.765002 -0.050473 0.1331923E+00 0.5116557E+00 0.9075946E+00 0.4678434E+01 0.4161877E-01 0.1850154E+00 -0.2421169E+00 -0.5710151E-01
125 3.979076 2.229491 0.038953 0.2099468E+00 0.7763003E+00 0.2343129E+01 0.6583126E+01 0.1704443E-01 0.3423201E+00 -0.4905652E+00 -0.1482451E+00
126 3.961708 -2.218910 0.047871 0.2202203E+00 0.8223364E+00 0.2624501E+01 0.6729653E+01 0.1836729E-01 0.3676410E+00 -0.5296979E+00 -0.1620569E+00
127 -3.669875 0.795632 -0.047736 0.1351693E+00 0.5186406E+00 0.9369530E+00 0.4730170E+01 0.4276861E-01 0.1886592E+00 -0.2476582E+00 -0.5899904E-01
128 -3.030713 1.713413 -0.987368 0.2233697E+00 0.8733396E+00 0.2799322E+01 0.6488391E+01 0.8063789E-02 0.3816636E+00 -0.5449924E+00 -0.1633287E+00
129 0.739868 2.699622 2.446305 0.1700483E+00 0.6597763E+00 0.1555084E+01 0.5451344E+01 0.3309680E-01 0.2598239E+00 -0.3547037E+00 -0.9487980E-01
130 1.281732 -2.228928 3.801052 0.2249213E+00 0.8082187E+00 0.2662249E+01 0.7092542E+01 0.5269599E-04 0.3735500E+00 -0.5450454E+00 -0.1714953E+00
131 1.291850 -0.887634 3.024063 0.1373005E+00 0.5746486E+00 0.1048116E+01 0.4381919E+01 0.1253622E-01 0.2006941E+00 -0.2577260E+00 -0.5703194E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -3.039901 0.000614 1.117892 0.1168260E-01 0.5332932E-01 0.1109606E-02 0.7772236E+00 -0.5942799E+00 0.1061525E-01 -0.7898177E-02 0.2717076E-02
66 -0.887785 -1.530309 1.311071 0.3761360E-02 0.1530816E-01 0.9764823E-04 0.4095105E+00 -0.1489712E+00 0.2812562E-02 -0.1798084E-02 0.1014478E-02
69 -0.908337 1.531359 1.311493 0.3825926E-02 0.1557612E-01 0.1029623E-03 0.4140456E+00 -0.1578392E+00 0.2864737E-02 -0.1835445E-02 0.1029292E-02
76 1.539477 2.617448 1.114182 0.1141715E-01 0.5172094E-01 0.1043243E-02 0.7712758E+00 -0.5475670E+00 0.1028229E-01 -0.7634337E-02 0.2647949E-02
86 -0.003289 -0.009080 1.728244 0.3218121E-02 0.1228796E-01 0.5637804E-04 0.3933724E+00 -0.4934713E-01 0.2249399E-02 -0.1426809E-02 0.8225906E-03
98 1.775166 0.011204 1.313128 0.3719863E-02 0.1512422E-01 0.9594747E-04 0.4068976E+00 -0.1906740E+00 0.2777120E-02 -0.1773185E-02 0.1003934E-02
108 1.514427 -2.624214 1.113262 0.1165300E-01 0.5318004E-01 0.1100694E-02 0.7761171E+00 -0.5885705E+00 0.1058309E-01 -0.7871164E-02 0.2711923E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 90 1 13 2.359361 2.360966 28
2 75 1 24 1.946355 1.946724 25
3 87 1 26 1.769564 1.769606 24
4 89 1 33 2.133508 2.133984 26
5 99 1 39 1.966581 1.967093 25
6 88 1 41 1.775687 1.775706 24
7 126 2 5 1.776103 1.776119 23
8 91 3 15 2.336661 2.338232 29
9 92 3 23 1.770053 1.770097 24
10 80 3 25 1.944948 1.945316 25
11 77 3 34 1.974108 1.974598 25
12 81 3 40 2.131122 2.131594 26
13 82 3 43 1.776762 1.776779 25
14 63 4 16 2.664910 2.666435 29
15 73 4 22 1.954829 1.955290 25
16 68 4 27 1.942441 1.942920 27
17 58 4 35 1.877022 1.877436 25
18 121 4 38 1.874610 1.874998 22
19 64 4 44 1.768666 1.768674 24
20 94 5 13 2.356914 2.358511 29
21 117 5 18 1.939891 1.940306 26
22 123 5 28 1.770639 1.770682 22
23 110 5 29 2.133893 2.134372 27
24 124 5 39 1.972790 1.973279 23
25 107 6 8 1.769179 1.769184 24
26 100 6 15 2.647570 2.649078 29
27 103 6 20 1.950726 1.951196 26
28 101 6 27 1.961773 1.962230 27
29 109 6 31 1.863880 1.864237 24
30 129 6 40 1.876431 1.876823 23
31 53 7 9 1.775747 1.775765 24
32 52 7 16 2.355550 2.357124 29
33 128 7 19 1.769761 1.769801 22
34 120 7 25 1.946094 1.946424 23
35 127 7 32 1.967012 1.967502 23
36 50 7 38 2.134869 2.135346 27
37 61 10 16 2.349364 2.350933 28
38 119 10 17 1.770240 1.770281 23
39 67 10 24 1.943839 1.944212 25
40 118 10 32 1.971366 1.971874 24
41 48 10 35 2.133990 2.134469 28
42 47 10 37 1.775940 1.775960 24
43 74 11 13 2.663758 2.665292 29
44 131 11 20 1.949033 1.949464 23
45 84 11 22 1.947826 1.948306 26
46 111 11 29 1.876402 1.876808 26
47 122 11 33 1.875110 1.875503 22
48 130 11 42 1.768385 1.768388 21
49 104 12 15 2.402689 2.404247 27
50 113 12 18 1.955068 1.955588 25
51 114 12 21 1.761430 1.761538 23
52 125 12 30 1.768123 1.768161 23
53 115 12 31 2.168546 2.169185 26
54 116 12 34 1.971330 1.972026 25
55 95 13 36 1.769907 1.769930 24
56 97 14 36 1.646038 1.646040 22
57 96 15 36 1.764651 1.764672 24
58 93 16 36 1.770396 1.770421 24

Timing

Factor
Cpu 145278.42
System 421.13
Elapsed 146508.75


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