GENERAL INFO

Title: /AsMoW As01Mo05W04O31-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115664
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

ATOM INFO

Atomic coordinates [Å] (optimized)

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 0.53
System 0.04
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.27

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.08
System 0.04
Elapsed 2.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.03
Elapsed 1.03

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.04

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -287.5921 eV
Kinetic Energy 318.1074 eV
Coulomb (Steric+OrbInt) Energy -101.9251 eV
XC Energy -268.9806 eV
Solvation -2.6417 eV
Total Bonding Energy -343.0321 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062763
Orthogonalized Fragments: 0.00045109294589
SCF: 0.00022943541887

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
-1.19534337 7.72792340 6.32821765 10.05962149

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.84965523 -27.52131768 -1.72913301 -7.02624341 14.27606934 29.87589864

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.328604 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.331 40.247 199.905 288.483
Internal Energy (kcal.mol-1): 0.889 0.889 108.414 110.192
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 177.186 183.148
G (kJ.mol-1 // kcal.mol-1) -32993.9 // -7885.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.606948 -2.778023 2.123493
W -0.777034 3.681016 -0.603314
W 3.452520 0.607547 0.371975
W -2.142701 -2.093150 0.193564
O -3.020815 -3.358742 -0.605338
O 1.947380 1.533085 -3.923820
O 2.722300 4.947072 2.216860
O -0.186020 -1.033670 0.717821
O -1.524508 1.044349 2.170633
O -0.492315 1.419864 -0.481723
O 1.300881 1.133812 1.529545
O 0.448022 0.909841 4.383865
O -2.319730 -0.584864 -1.070061
O 2.237251 -3.156602 -2.129945
O 1.115548 -0.571234 -2.139794
O 5.088223 0.474553 -0.139249
O 2.732511 -0.989899 -0.115274
O -2.012891 3.732460 0.829259
O 1.382647 -1.299952 3.042886
O 0.705904 3.728826 0.636214
O -0.874047 5.289062 -1.188655
O 2.556307 1.430624 -1.185834
O -3.272419 -1.480132 1.353231
O -0.355262 -2.777910 -1.190107
O -3.538599 0.832300 -3.192220
O -0.750200 0.906516 -3.190984
O 2.381294 2.458387 3.417140
O 1.617795 -3.185055 0.681614
O -2.214313 2.808526 -1.692623
O 3.577534 0.299002 2.247974
O 3.053643 0.082049 4.962856
O 3.536602 2.645219 0.859612
O -1.122199 -3.184449 1.562287
O 0.471507 3.093743 -2.102308
O 0.926158 -4.072178 3.212025
Mo 1.156404 1.373508 -2.419149
Mo 2.182717 3.374018 1.815292
Mo 2.110931 0.419864 3.587157
Mo 1.308712 -2.135309 -1.114987
Mo -2.209423 0.970027 -2.120856
As -0.341039 0.682723 1.102223
H -2.533497 4.548397 0.984144
H 0.447373 0.872580 5.366267

Total CPs

Type CP Number
3,-3 43
3,+1 22
3,-1 61
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.606948 -2.778023 2.123493 0.4361415E+07
2 -0.777034 3.681016 -0.603314 0.4361414E+07
3 3.452520 0.607547 0.371975 0.4361414E+07
4 -2.142701 -2.093150 0.193564 0.4361414E+07
5 -3.020815 -3.358742 -0.605338 0.3193744E+03
6 1.947380 1.533085 -3.923820 0.3196033E+03
7 2.722300 4.947072 2.216860 0.3195886E+03
8 -0.186020 -1.033670 0.717821 0.3190075E+03
9 -1.524508 1.044349 2.170633 0.3194141E+03
10 -0.492315 1.419864 -0.481723 0.3189979E+03
11 1.300881 1.133812 1.529545 0.3189956E+03
12 0.448022 0.909841 4.383865 0.3188921E+03
13 -2.319730 -0.584864 -1.070061 0.3188522E+03
14 2.237251 -3.156602 -2.129945 0.3195652E+03
15 1.115548 -0.571234 -2.139794 0.3190010E+03
16 5.088223 0.474553 -0.139249 0.3194492E+03
17 2.732511 -0.989899 -0.115274 0.3190081E+03
18 -2.012891 3.732460 0.829259 0.3187372E+03
19 1.382647 -1.299952 3.042886 0.3188616E+03
20 0.705904 3.728826 0.636214 0.3188709E+03
21 -0.874047 5.289062 -1.188655 0.3194893E+03
22 2.556307 1.430624 -1.185834 0.3189790E+03
23 -3.272419 -1.480132 1.353231 0.3194088E+03
24 -0.355262 -2.777910 -1.190107 0.3193015E+03
25 -3.538599 0.832300 -3.192220 0.3195740E+03
26 -0.750200 0.906516 -3.190984 0.3192110E+03
27 2.381294 2.458387 3.417140 0.3191658E+03
28 1.617795 -3.185055 0.681614 0.3191143E+03
29 -2.214313 2.808526 -1.692623 0.3190825E+03
30 3.577534 0.299002 2.247974 0.3190659E+03
31 3.053643 0.082049 4.962856 0.3196509E+03
32 3.536602 2.645219 0.859612 0.3191914E+03
33 -1.122199 -3.184449 1.562287 0.3189897E+03
34 0.471507 3.093743 -2.102308 0.3191059E+03
35 0.926158 -4.072178 3.212025 0.3194386E+03
36 1.156404 1.373508 -2.419149 0.1240647E+06
37 2.182717 3.374018 1.815292 0.1240649E+06
38 2.110931 0.419864 3.587157 0.1240647E+06
39 1.308712 -2.135309 -1.114987 0.1240646E+06
40 -2.209423 0.970027 -2.120856 0.1240649E+06
41 -0.341039 0.682723 1.102223 0.4276111E+05
42 -2.533497 4.548397 0.984144 0.4511280E+00
43 0.447373 0.872580 5.366267 0.4519328E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -2.099974 -0.351583 1.475239 0.6829553E-02 0.2396238E-01 0.8052216E-03 0.7069742E+00 -0.1945095E+02 0.4699597E-02 -0.3408598E-02 0.1290999E-02
46 0.100674 0.860125 2.895250 0.7338917E-02 0.2980466E-01 0.8353738E-03 0.6407900E+00 -0.1693485E+01 0.5763214E-02 -0.4075265E-02 0.1687949E-02
50 -1.335015 2.327093 0.965864 0.6657532E-02 0.2641444E-01 0.6582752E-03 0.6146491E+00 -0.1700681E+01 0.5078890E-02 -0.3554171E-02 0.1524719E-02
51 -1.417782 1.905605 -1.174285 0.3061875E-01 0.1234490E+00 0.2008390E-01 0.1672777E+01 -0.3347145E+01 0.2917911E-01 -0.2749597E-01 0.1683141E-02
56 0.734788 -2.016782 0.367954 0.1956687E-01 0.6815336E-01 0.4657066E-02 0.1436574E+01 -0.1796806E+01 0.1543837E-01 -0.1383840E-01 0.1599973E-02
59 -1.232237 -0.042577 -0.161641 0.1114834E-01 0.4437395E-01 0.1646412E-02 0.8639775E+00 -0.1492466E+01 0.8993078E-02 -0.6892670E-02 0.2100408E-02
60 -0.713430 -2.078055 1.091441 0.3311183E-01 0.1370592E+00 0.2753770E-01 0.1716632E+01 -0.8249932E+01 0.3264654E-01 -0.3102828E-01 0.1618260E-02
63 1.359693 -0.335259 0.568958 0.6813058E-02 0.2670271E-01 0.5302447E-03 0.6318703E+00 -0.1372642E+01 0.5153479E-02 -0.3631280E-02 0.1522199E-02
64 1.208289 1.255864 -0.193138 0.6723985E-02 0.2624287E-01 0.5013711E-03 0.6289939E+00 -0.1351974E+01 0.5061586E-02 -0.3562456E-02 0.1499130E-02
65 1.462562 2.486255 -0.336819 0.4078513E-02 0.1672968E-01 0.2698286E-03 0.4288400E+00 -0.1740421E+01 0.3087211E-02 -0.1992003E-02 0.1095208E-02
68 -0.534646 -1.914628 -0.186130 0.2462434E-01 0.9387795E-01 0.1185698E-01 0.1529880E+01 -0.3502462E+01 0.2163057E-01 -0.1979166E-01 0.1838914E-02
69 0.311491 -0.128674 -0.705983 0.6096419E-02 0.2351532E-01 0.4100650E-03 0.5961931E+00 -0.1369799E+01 0.4503373E-02 -0.3127916E-02 0.1375457E-02
70 0.386339 2.233887 0.703667 0.1075101E-01 0.4317580E-01 0.1493678E-02 0.8358370E+00 -0.1443465E+01 0.8699630E-02 -0.6605311E-02 0.2094319E-02
71 -0.355539 1.209229 -1.827801 0.2035745E-01 0.7253807E-01 0.5952785E-02 0.1441849E+01 -0.2157253E+01 0.1644755E-01 -0.1476058E-01 0.1686968E-02
80 0.003716 -1.829672 -0.272294 0.2504723E-01 0.9719802E-01 0.1354642E-01 0.1520158E+01 -0.6788461E+01 0.2235618E-01 -0.2041286E-01 0.1943322E-02
82 0.731374 -0.399155 1.976001 0.1032411E-01 0.4093038E-01 0.1367185E-02 0.8241158E+00 -0.1465543E+01 0.8227203E-02 -0.6221812E-02 0.2005391E-02
86 2.447815 1.745999 1.136560 0.2157976E-01 0.7543338E-01 0.6879171E-02 0.1528014E+01 -0.2449906E+01 0.1737487E-01 -0.1589138E-01 0.1483480E-02
88 2.042199 -0.944733 1.473270 0.4324077E-02 0.1745380E-01 0.3020421E-03 0.4531188E+00 -0.1870867E+01 0.3238494E-02 -0.2113538E-02 0.1124957E-02
89 0.195269 1.933761 -1.421973 0.2772517E-01 0.1086251E+00 0.1430804E-01 0.1611164E+01 -0.2489030E+01 0.2539639E-01 -0.2363651E-01 0.1759889E-02
90 2.482690 0.720393 1.627631 0.2918654E-01 0.1139606E+00 0.1791976E-01 0.1673000E+01 -0.4166341E+01 0.2693744E-01 -0.2538473E-01 0.1552711E-02
105 2.098740 -0.036903 -1.121788 0.1170552E-01 0.5811157E-01 0.2283932E-02 0.7155971E+00 -0.1270836E+01 0.1141795E-01 -0.8308004E-02 0.3109945E-02
113 1.844301 1.684164 2.524019 0.2910415E-01 0.1176655E+00 0.2015053E-01 0.1612707E+01 -0.7428882E+01 0.2751759E-01 -0.2561879E-01 0.1898792E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.921715 0.896597 -2.693223 0.2422744E+00 0.8764048E+00 0.3134037E+01 0.7403223E+01 0.4521934E-02 0.4164100E+00 -0.6137188E+00 -0.1973088E+00
47 -2.754406 -1.761991 0.821914 0.2478874E+00 0.9249051E+00 0.3378704E+01 0.7287975E+01 0.1961724E-01 0.4350127E+00 -0.6387992E+00 -0.2037864E+00
48 -2.225333 -1.290125 -0.472987 0.1251371E+00 0.5337104E+00 0.8850356E+00 0.4042199E+01 0.2424097E-01 0.1788419E+00 -0.2242562E+00 -0.4541428E-01
49 -2.124573 -0.341019 1.497019 0.6829717E-02 0.2407887E-01 0.8425903E-03 0.7035822E+00 0.1813950E+02 0.4719040E-02 -0.3418362E-02 0.1300678E-02
52 -1.689987 2.402513 1.415234 0.7629134E-02 0.3060717E-01 0.1675523E-02 0.6656542E+00 0.3330404E+00 0.5950104E-02 -0.4248414E-02 0.1701690E-02
53 -1.525614 3.197981 -1.175528 0.1237971E+00 0.4677664E+00 0.7657689E+00 0.4530035E+01 0.1851967E-01 0.1662527E+00 -0.2155637E+00 -0.4931107E-01
54 -1.583878 -2.653225 0.910819 0.1153292E+00 0.4455393E+00 0.6724196E+00 0.4226289E+01 0.2809013E-01 0.1527140E+00 -0.1940431E+00 -0.4132914E-01
55 -1.197642 -2.433571 -0.517784 0.5119917E-01 0.1970440E+00 0.1047957E+00 0.2468812E+01 0.4243453E-01 0.5311003E-01 -0.5695906E-01 -0.3849029E-02
57 -1.139077 -1.520618 0.465887 0.6331637E-01 0.2406677E+00 0.1649835E+00 0.2879975E+01 0.1939477E-01 0.6899115E-01 -0.7781538E-01 -0.8824229E-02
58 -2.198535 1.939332 -1.880282 0.1546375E+00 0.5905974E+00 0.1242269E+01 0.5198123E+01 0.5640496E-01 0.2263495E+00 -0.3050496E+00 -0.7870012E-01
61 -1.426463 0.939794 -2.679808 0.1876541E+00 0.6951354E+00 0.1852705E+01 0.6097340E+01 0.5667006E-01 0.2924591E+00 -0.4111344E+00 -0.1186753E+00
62 -1.336522 1.190690 -1.254916 0.4360831E-01 0.1770154E+00 0.7465823E-01 0.2103217E+01 0.4544303E-01 0.4501515E-01 -0.4577644E-01 -0.7612930E-03
66 -1.443440 3.733471 0.150188 0.1627396E+00 0.6446566E+00 0.1472503E+01 0.5185292E+01 0.1225870E+00 0.2467233E+00 -0.3322825E+00 -0.8555916E-01
67 0.195480 -1.852408 1.417071 0.5028083E-01 0.1971385E+00 0.9768045E-01 0.2394302E+01 0.4435921E-01 0.5252347E-01 -0.5576231E-01 -0.3238841E-02
72 -0.919123 0.859616 1.624727 0.2130451E+00 0.6238174E+00 0.1825676E+01 0.8394763E+01 0.2165842E-02 0.3221695E+00 -0.4883847E+00 -0.1662152E+00
74 -0.442364 0.939428 3.241293 0.8822446E-02 0.3612272E-01 0.2371038E-02 0.7185898E+00 0.2901350E+00 0.7102013E-02 -0.5173345E-02 0.1928668E-02
75 -0.415522 1.036201 0.341532 0.1636780E+00 0.4087402E+00 0.9384064E+00 0.8256889E+01 0.5341173E-02 0.2087451E+00 -0.3153052E+00 -0.1065601E+00
76 -0.828586 4.551670 -0.923397 0.2592174E+00 0.9773508E+00 0.3767718E+01 0.7430241E+01 0.1932512E-02 0.4654732E+00 -0.6866086E+00 -0.2211354E+00
77 -0.266383 -0.141769 0.920263 0.1594347E+00 0.3880203E+00 0.8629760E+00 0.8325238E+01 0.1010777E-01 0.1992685E+00 -0.3015318E+00 -0.1022634E+00
78 0.529575 -1.571735 -0.176719 0.2837638E-01 0.1104426E+00 0.2484184E-01 0.1647169E+01 0.2558686E+00 0.2598700E-01 -0.2436335E-01 0.1623650E-02
79 0.011365 3.694484 0.057586 0.1407337E+00 0.5944859E+00 0.1124247E+01 0.4413690E+01 0.2654168E-01 0.2084092E+00 -0.2681969E+00 -0.5978769E-01
81 -0.160891 -1.859298 -0.251089 0.2509984E-01 0.1015398E+00 0.1631941E-01 0.1460254E+01 0.7486977E+01 0.2310138E-01 -0.2081781E-01 0.2283569E-02
83 -0.118235 3.349065 -1.385760 0.1132963E+00 0.4487428E+00 0.6561708E+00 0.4073571E+01 0.2549158E-01 0.1509565E+00 -0.1897274E+00 -0.3877083E-01
84 -0.319651 -2.978306 1.815365 0.1752573E+00 0.6690257E+00 0.1645510E+01 0.5653237E+01 0.6475843E-01 0.2690943E+00 -0.3709322E+00 -0.1018379E+00
85 0.417807 -2.469790 -1.140583 0.2016476E+00 0.7487790E+00 0.2155764E+01 0.6381379E+01 0.6121799E-01 0.3238900E+00 -0.4605852E+00 -0.1366952E+00
87 0.314805 1.396849 -1.414019 0.3264913E-01 0.1276821E+00 0.3542954E-01 0.1799986E+01 0.1645024E+00 0.3085644E-01 -0.2979234E-01 0.1064093E-02
92 0.447534 0.900070 1.307380 0.1630177E+00 0.4033426E+00 0.9207282E+00 0.8311202E+01 0.6295698E-02 0.2069013E+00 -0.3129670E+00 -0.1060657E+00
93 0.150306 1.130094 -2.794124 0.8836497E-01 0.3476526E+00 0.3712678E+00 0.3474838E+01 0.9584807E-02 0.1082770E+00 -0.1296408E+00 -0.2136380E-01
94 0.451902 0.879532 5.147085 0.3298577E+00 -0.1759159E+01 0.6250500E+01 -0.6168589E+01 0.5036936E-02 0.1589538E+00 -0.7576975E+00 -0.5987436E+00
96 0.778424 2.274660 -2.234619 0.1586165E+00 0.6100240E+00 0.1317608E+01 0.5250252E+01 0.5167841E-01 0.2351198E+00 -0.3177336E+00 -0.8261382E-01
97 1.130357 0.351350 -2.257500 0.1232199E+00 0.5178252E+00 0.8265539E+00 0.4060361E+01 0.1641430E-01 0.1739108E+00 -0.2183652E+00 -0.4445446E-01
98 0.778985 -3.478934 2.713662 0.2545741E+00 0.9404373E+00 0.3537734E+01 0.7492734E+01 0.2554345E-02 0.4503415E+00 -0.6655737E+00 -0.2152322E+00
99 1.144360 -2.989029 1.341911 0.2021157E+00 0.7492774E+00 0.2195564E+01 0.6401829E+01 0.5800951E-01 0.3247440E+00 -0.4621686E+00 -0.1374246E+00
100 1.245302 0.679225 4.028020 0.1491180E+00 0.5739338E+00 0.1172504E+01 0.5034637E+01 0.1483826E+00 0.2160535E+00 -0.2886235E+00 -0.7257003E-01
101 1.016570 -1.983592 2.606987 0.1504405E+00 0.6404345E+00 0.1298776E+01 0.4578745E+01 0.1692703E-01 0.2289218E+00 -0.2977350E+00 -0.6881320E-01
102 1.209585 -1.296630 -1.641726 0.1518829E+00 0.6324190E+00 0.1290843E+01 0.4711108E+01 0.2140648E-01 0.2295446E+00 -0.3009844E+00 -0.7143985E-01
103 1.454708 -2.662230 -0.162847 0.8928672E-01 0.3525255E+00 0.3828027E+00 0.3486589E+01 0.2582990E-01 0.1099672E+00 -0.1318031E+00 -0.2183586E-01
104 3.500908 0.452207 1.373448 0.1579116E+00 0.6072378E+00 0.1324310E+01 0.5235335E+01 0.3396940E-01 0.2336685E+00 -0.3155276E+00 -0.8185907E-01
106 1.721534 -0.480913 3.290268 0.1282049E+00 0.5440400E+00 0.9110836E+00 0.4128795E+01 0.2418967E-01 0.1842663E+00 -0.2325225E+00 -0.4825624E-01
107 1.700296 2.226475 1.666274 0.4286581E-01 0.1726515E+00 0.7096689E-01 0.2095533E+01 0.4849202E-01 0.4385012E-01 -0.4453736E-01 -0.6872468E-03
108 1.400959 3.551673 1.193255 0.1354914E+00 0.5788522E+00 0.1026474E+01 0.4254986E+01 0.1211363E-01 0.1991007E+00 -0.2534884E+00 -0.5438766E-01
109 1.805935 -2.683364 -1.658430 0.2427108E+00 0.8479757E+00 0.3067369E+01 0.7674410E+01 0.1077072E-01 0.4124840E+00 -0.6129741E+00 -0.2004901E+00
110 1.889969 1.386649 -1.755917 0.1570393E+00 0.6612666E+00 0.1400534E+01 0.4763403E+01 0.2645769E-01 0.2414561E+00 -0.3175955E+00 -0.7613941E-01
111 2.329862 0.872799 0.957657 0.3817868E-01 0.1412410E+00 0.4721697E-01 0.2111968E+01 0.8233275E-01 0.3596918E-01 -0.3662811E-01 -0.6589339E-03
112 1.579320 1.459120 -3.225950 0.2463473E+00 0.8639700E+00 0.3179324E+01 0.7721365E+01 0.4773134E-02 0.4219545E+00 -0.6279165E+00 -0.2059620E+00
114 1.666883 0.778011 2.528557 0.5531913E-01 0.2178128E+00 0.1274300E+00 0.2540906E+01 0.2138593E-01 0.5936222E-01 -0.6427123E-01 -0.4909010E-02
115 2.245257 1.484824 3.471413 0.1013144E+00 0.3735821E+00 0.4755237E+00 0.4061432E+01 0.1192076E-01 0.1254836E+00 -0.1575717E+00 -0.3208808E-01
116 2.866527 0.364416 2.863325 0.1199795E+00 0.4817627E+00 0.7455828E+00 0.4174698E+01 0.4839705E-01 0.1640944E+00 -0.2077480E+00 -0.4365368E-01
117 2.617614 0.240235 4.322923 0.2490299E+00 0.9285216E+00 0.3439511E+01 0.7315438E+01 0.3123131E-02 0.4377762E+00 -0.6434220E+00 -0.2056458E+00
118 2.470287 4.216378 2.031199 0.2434860E+00 0.8799845E+00 0.3167160E+01 0.7434664E+01 0.2388350E-02 0.4192636E+00 -0.6185311E+00 -0.1992675E+00
119 3.052871 -0.242452 0.103207 0.1903435E+00 0.7963945E+00 0.2126732E+01 0.5449814E+01 0.3026891E-01 0.3135742E+00 -0.4280497E+00 -0.1144756E+00
120 2.896505 2.975757 1.307282 0.1877292E+00 0.6964306E+00 0.1860339E+01 0.6090065E+01 0.5334670E-01 0.2927929E+00 -0.4114782E+00 -0.1186853E+00
121 3.471098 1.676499 0.639465 0.9589808E-01 0.3856746E+00 0.4581317E+00 0.3589842E+01 0.2264536E-01 0.1219671E+00 -0.1475155E+00 -0.2554840E-01
122 4.339655 0.535596 0.095004 0.2565867E+00 0.9232081E+00 0.3530249E+01 0.7733399E+01 0.3282790E-02 0.4513487E+00 -0.6718954E+00 -0.2205467E+00
123 -2.616117 -2.779955 -0.239841 0.2457534E+00 0.9054017E+00 0.3278215E+01 0.7338453E+01 0.2819828E-01 0.4277439E+00 -0.6291375E+00 -0.2013935E+00
124 -2.261812 0.150753 -1.559093 0.1505368E+00 0.6438414E+00 0.1284148E+01 0.4559374E+01 0.2547608E-01 0.2296200E+00 -0.2982796E+00 -0.6865963E-01
125 -0.629701 2.506430 -0.508862 0.6389121E-01 0.2461948E+00 0.1701435E+00 0.2858048E+01 0.2683619E-01 0.7035064E-01 -0.7915260E-01 -0.8801956E-02
126 2.045763 -1.528767 -0.587752 0.9180653E-01 0.3884944E+00 0.4380038E+00 0.3313989E+01 0.3934381E-01 0.1183935E+00 -0.1396634E+00 -0.2126989E-01
127 2.280230 2.872846 2.656929 0.1679760E+00 0.6335888E+00 0.1471277E+01 0.5561827E+01 0.6710079E-01 0.2524278E+00 -0.3464584E+00 -0.9403058E-01
128 2.965536 1.041069 -0.448256 0.1272471E+00 0.5288799E+00 0.8935771E+00 0.4194396E+01 0.2971759E-01 0.1805772E+00 -0.2289343E+00 -0.4835718E-01
129 -2.416478 4.368992 0.947011 0.3306823E+00 -0.1790536E+01 0.6384922E+01 -0.6085763E+01 0.3606463E-02 0.1556098E+00 -0.7588535E+00 -0.6032437E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
73 1.703210 -0.797270 1.334836 0.4169590E-02 0.1681332E-01 0.1557580E-03 0.4427060E+00 -0.3710320E+00 0.3112359E-02 -0.2021389E-02 0.1090970E-02
91 1.153771 0.195426 -0.322547 0.3708899E-02 0.1445777E-01 0.7659829E-04 0.4235649E+00 -0.2540861E+00 0.2664788E-02 -0.1715132E-02 0.9496559E-03
95 1.318300 2.241242 -0.177551 0.3988890E-02 0.1639506E-01 0.1593831E-03 0.4216839E+00 -0.4026411E+00 0.3020573E-02 -0.1942382E-02 0.1078191E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 67 1 13 2.376442 2.378387 29
2 101 1 24 1.905698 1.905906 25
3 99 1 33 1.807347 1.807696 23
4 84 1 39 1.862816 1.863367 25
5 98 1 41 1.720940 1.720954 22
6 123 2 5 1.735239 1.735258 21
7 125 3 15 2.282248 2.283803 27
8 66 3 23 1.892685 1.893954 27
9 79 3 25 1.933345 1.933600 28
10 76 3 26 1.714015 1.714071 28
11 53 3 34 2.003397 2.004320 28
12 83 3 40 2.037333 2.038013 27
13 111 4 16 2.499295 2.500683 29
14 122 4 21 1.718883 1.718892 22
15 119 4 22 1.818697 1.819147 23
16 128 4 27 1.976720 1.977007 25
17 104 4 35 1.905309 1.905883 25
18 121 4 38 2.096894 2.097869 27
19 57 5 13 2.286033 2.287109 30
20 48 5 18 1.975605 1.975826 28
21 47 5 28 1.731150 1.731167 24
22 55 5 29 2.361860 2.362569 30
23 54 5 39 2.026268 2.027124 28
24 112 6 8 1.707380 1.707388 21
25 87 6 15 2.544414 2.545760 29
26 97 6 20 1.965128 1.965630 26
27 110 6 27 1.866563 1.867164 28
28 93 6 31 2.109253 2.110412 27
29 96 6 40 1.878479 1.879297 24
30 118 7 9 1.710820 1.710859 25
31 107 7 16 2.424420 2.426226 28
32 108 7 25 1.922782 1.923028 26
33 127 7 32 1.855729 1.856355 26
34 120 7 38 1.810379 1.810636 24
35 114 10 16 2.323719 2.325178 29
36 100 10 17 1.907901 1.908865 25
37 106 10 24 1.945352 1.945626 27
38 115 10 32 2.063390 2.064367 26
39 116 10 35 1.989709 1.990766 26
40 117 10 37 1.701579 1.701607 23
41 78 11 13 2.609027 2.610670 30
42 109 11 19 1.713289 1.713318 24
43 102 11 20 1.879860 1.880394 25
44 126 11 22 2.082929 2.083422 25
45 85 11 29 1.785326 1.785790 24
46 103 11 33 2.103633 2.104753 26
47 62 12 15 2.416106 2.417708 31
48 124 12 18 1.879900 1.880073 23
49 45 12 30 1.712747 1.712786 24
50 61 12 31 1.810673 1.810978 24
51 58 12 34 1.887720 1.888341 27
52 81 13 29 2.590600 2.606626 31
53 77 13 36 1.765729 1.765762 24
54 74 14 17 2.967720 2.979822 33
55 52 14 23 3.043640 3.056902 34
56 49 14 28 3.177475 3.305233 35
57 72 14 36 1.634892 1.634907 25
58 75 15 36 1.753609 1.753654 25
59 92 16 36 1.755558 1.755630 24
60 94 17 43 0.983108 0.983391 21
61 129 23 42 0.980190 0.980429 21

Timing

Factor
Cpu 133920.26
System 332.84
Elapsed 134904.64


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