GENERAL INFO

Title: /AsMoW As01Mo06W06O40-1H-iso-263692813
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115746
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo6O40W6
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: -2
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 0.76
System 0.04
Elapsed 2.16

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.06
Elapsed 2.21

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.59
System 0.05
Elapsed 2.12

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.07
Elapsed 3.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -384.6949 eV
Kinetic Energy 411.3738 eV
Coulomb (Steric+OrbInt) Energy -113.6493 eV
XC Energy -356.5943 eV
Solvation -5.0770 eV
Total Bonding Energy -448.6417 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000080569
Orthogonalized Fragments: 0.00042506850083
SCF: 0.00025295401620

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
-8.03672685 6.76640159 -2.10855170 10.71537023

Quadrupole moment

XX YY ZZ XY XZ YZ
7.69073298 -33.57763948 17.66096832 3.55968241 -7.83758658 -11.25041539

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.983717 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.200 41.403 226.526 317.129
Internal Energy (kcal.mol-1): 0.889 0.889 129.594 131.371
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 224.229 230.190
G (kJ.mol-1 // kcal.mol-1) -43130.8 // -10308.5

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.084200 -2.556004 2.551167
Mo -0.055496 -2.608446 -2.520088
Mo 0.159980 2.552616 -2.595213
Mo -0.108751 2.595705 2.559127
Mo -2.508769 -0.174892 -2.650751
Mo 2.535810 -0.085685 2.594094
W 2.588943 -2.549694 0.163418
W 2.566159 2.530366 -0.106396
W -2.501604 2.502886 0.062711
W -2.561015 -2.518149 -0.117769
W -2.551389 0.132804 2.560810
W 2.553489 0.077620 -2.548623
O 0.967218 -0.966828 0.977042
O -0.975595 -0.987179 -0.998123
O 0.992767 0.968604 -0.990007
O -0.999967 0.998308 0.925332
O -2.991096 -1.132189 1.155010
O 2.987686 -1.175005 -1.165881
O -2.984581 1.176769 -1.099064
O 3.009940 1.143976 1.144893
O 1.126364 -1.139663 -3.008644
O 1.167340 1.169690 3.018958
O -1.163244 1.181104 -2.970219
O -1.154819 -1.148692 2.991795
O -1.132867 3.011543 -1.099017
O -1.160602 -2.998302 1.118249
O 1.169170 2.991618 1.156106
O 1.174727 -3.025468 -1.156993
O 3.426958 -1.515643 1.517806
O -3.417910 -1.472522 -1.526622
O 3.405994 1.503107 -1.538819
O -3.380899 1.539906 1.529132
O 1.523417 -1.535832 3.402009
O 1.520119 1.515926 -3.442167
O -1.479952 1.503915 3.418765
O -1.522257 -1.521837 -3.472929
O -1.543914 -3.390876 -1.550206
O -1.526126 3.395983 1.507590
O 1.514339 -3.418834 1.497634
O 1.520679 3.407339 -1.512297
O -0.239546 -3.752187 3.730059
O 0.248796 -3.779156 -3.729455
O -0.201283 3.761254 -3.749050
O 0.204878 3.793124 3.736285
O 3.782084 -3.746286 -0.162564
O 3.764855 3.727504 0.199903
O -3.776288 3.823794 -0.216402
O -3.769884 -3.705695 0.187826
O -3.724131 0.222084 -3.787689
O -3.746106 -0.180149 3.758331
O 3.733218 0.220296 3.776645
O 3.737223 -0.242890 -3.756274
As 0.000910 -0.006889 -0.023101
H -4.439070 3.801150 -0.940036

Total CPs

Type CP Number
3,-3 54
3,+1 39
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.084200 -2.556004 2.551167 0.1240647E+06
2 -0.055496 -2.608446 -2.520088 0.1240647E+06
3 0.159980 2.552616 -2.595213 0.1240647E+06
4 -0.108751 2.595705 2.559127 0.1240647E+06
5 -2.508769 -0.174892 -2.650751 0.1240647E+06
6 2.535810 -0.085685 2.594094 0.1240647E+06
7 2.588943 -2.549694 0.163418 0.4361414E+07
8 2.566159 2.530366 -0.106396 0.4361414E+07
9 -2.501604 2.502886 0.062711 0.4361413E+07
10 -2.561015 -2.518149 -0.117769 0.4361414E+07
11 -2.551389 0.132804 2.560810 0.4361414E+07
12 2.553489 0.077620 -2.548623 0.4361414E+07
13 0.967218 -0.966828 0.977042 0.3190399E+03
14 -0.975595 -0.987179 -0.998123 0.3190283E+03
15 0.992767 0.968604 -0.990007 0.3190180E+03
16 -0.999967 0.998308 0.925332 0.3190121E+03
17 -2.991096 -1.132189 1.155010 0.3188793E+03
18 2.987686 -1.175005 -1.165881 0.3188753E+03
19 -2.984581 1.176769 -1.099064 0.3190574E+03
20 3.009940 1.143976 1.144893 0.3189509E+03
21 1.126364 -1.139663 -3.008644 0.3189475E+03
22 1.167340 1.169690 3.018958 0.3190297E+03
23 -1.163244 1.181104 -2.970219 0.3190031E+03
24 -1.154819 -1.148692 2.991795 0.3189531E+03
25 -1.132867 3.011543 -1.099017 0.3189917E+03
26 -1.160602 -2.998302 1.118249 0.3189498E+03
27 1.169170 2.991618 1.156106 0.3189527E+03
28 1.174727 -3.025468 -1.156993 0.3189785E+03
29 3.426958 -1.515643 1.517806 0.3190597E+03
30 -3.417910 -1.472522 -1.526622 0.3190639E+03
31 3.405994 1.503107 -1.538819 0.3189957E+03
32 -3.380899 1.539906 1.529132 0.3190138E+03
33 1.523417 -1.535832 3.402009 0.3191291E+03
34 1.520119 1.515926 -3.442167 0.3190775E+03
35 -1.479952 1.503915 3.418765 0.3190522E+03
36 -1.522257 -1.521837 -3.472929 0.3191666E+03
37 -1.543914 -3.390876 -1.550206 0.3190672E+03
38 -1.526126 3.395983 1.507590 0.3190901E+03
39 1.514339 -3.418834 1.497634 0.3190589E+03
40 1.520679 3.407339 -1.512297 0.3190678E+03
41 -0.239546 -3.752187 3.730059 0.3195758E+03
42 0.248796 -3.779156 -3.729455 0.3195766E+03
43 -0.201283 3.761254 -3.749050 0.3195816E+03
44 0.204878 3.793124 3.736285 0.3195861E+03
45 3.782084 -3.746286 -0.162564 0.3194288E+03
46 3.764855 3.727504 0.199903 0.3194238E+03
47 -3.776288 3.823794 -0.216402 0.3186849E+03
48 -3.769884 -3.705695 0.187826 0.3194250E+03
49 -3.724131 0.222084 -3.787689 0.3195782E+03
50 -3.746106 -0.180149 3.758331 0.3194303E+03
51 3.733218 0.220296 3.776645 0.3195751E+03
52 3.737223 -0.242890 -3.756274 0.3194263E+03
53 0.000910 -0.006889 -0.023101 0.4276079E+05
54 -4.439070 3.801150 -0.940036 0.4430877E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.162094 -1.094146 -1.383852 0.2865291E-01 0.1166735E+00 0.1880935E-01 0.1584609E+01 -0.4372872E+01 0.2714900E-01 -0.2512962E-01 0.2019380E-02
56 -2.158219 1.086720 1.367281 0.3059407E-01 0.1231168E+00 0.2022431E-01 0.1675038E+01 -0.3446145E+01 0.2911219E-01 -0.2744518E-01 0.1667012E-02
57 -1.669727 0.479009 -0.595670 0.9093424E-02 0.3665211E-01 0.1096464E-02 0.7448347E+00 -0.1471109E+01 0.7246176E-02 -0.5329323E-02 0.1916852E-02
60 0.503539 0.580485 1.660726 0.8057185E-02 0.3096787E-01 0.7820463E-03 0.7205665E+00 -0.1470612E+01 0.6091079E-02 -0.4440190E-02 0.1650889E-02
63 -2.906256 -0.200064 -0.220152 0.5432262E-02 0.2296735E-01 0.5121499E-03 0.5036593E+00 -0.1780220E+01 0.4309880E-02 -0.2877922E-02 0.1431957E-02
66 -1.065236 -1.405725 -2.208322 0.2589995E-01 0.1020128E+00 0.1352679E-01 0.1531523E+01 -0.3115900E+01 0.2351192E-01 -0.2152064E-01 0.1991279E-02
68 -0.565189 -0.505128 1.640439 0.8609347E-02 0.3322787E-01 0.8987898E-03 0.7499995E+00 -0.1468931E+01 0.6576349E-02 -0.4845730E-02 0.1730619E-02
72 -1.661870 -0.525761 0.509586 0.9072412E-02 0.3513868E-01 0.1002383E-02 0.7739251E+00 -0.1466139E+01 0.6989560E-02 -0.5194450E-02 0.1795111E-02
79 -1.726494 1.752194 -1.722591 0.1225107E-01 0.6146799E-01 0.2578395E-02 0.7298845E+00 -0.1287042E+01 0.1211402E-01 -0.8861043E-02 0.3252977E-02
80 0.549059 -1.678594 -0.543217 0.8621295E-02 0.3317324E-01 0.9021516E-03 0.7529732E+00 -0.1477392E+01 0.6569646E-02 -0.4845983E-02 0.1723663E-02
83 -0.161364 -2.888584 -0.190975 0.5332835E-02 0.2201348E-01 0.5485746E-03 0.5095515E+00 -0.3005863E+01 0.4136288E-02 -0.2769207E-02 0.1367081E-02
86 -1.731030 -1.739173 1.731658 0.1225461E-01 0.6203720E-01 0.2555639E-02 0.7235356E+00 -0.1244657E+01 0.1220979E-01 -0.8910276E-02 0.3299511E-02
87 -0.526380 -1.661273 0.525192 0.9055068E-02 0.3504426E-01 0.1005771E-02 0.7735396E+00 -0.1476677E+01 0.6970214E-02 -0.5179365E-02 0.1790850E-02
88 -0.152751 2.892688 0.202420 0.5662082E-02 0.2377537E-01 0.6365815E-03 0.5213301E+00 -0.2897311E+01 0.4479012E-02 -0.3014182E-02 0.1464830E-02
91 -0.474064 1.668935 -0.578295 0.9126130E-02 0.3639237E-01 0.1063404E-02 0.7546529E+00 -0.1452642E+01 0.7209712E-02 -0.5321331E-02 0.1888381E-02
94 0.527560 1.663270 0.524526 0.8653005E-02 0.3360442E-01 0.9188468E-03 0.7478739E+00 -0.1468559E+01 0.6647898E-02 -0.4894691E-02 0.1753207E-02
95 0.193251 -2.903250 0.170382 0.5275932E-02 0.2188218E-01 0.5055957E-03 0.5035251E+00 -0.2189513E+01 0.4106123E-02 -0.2741701E-02 0.1364422E-02
96 -0.532239 0.537963 -1.661799 0.8940565E-02 0.3462716E-01 0.1006667E-02 0.7664278E+00 -0.1507630E+01 0.6876993E-02 -0.5097198E-02 0.1779796E-02
98 -0.114496 0.135901 2.902595 0.5137823E-02 0.2089811E-01 0.5236437E-03 0.5044344E+00 -0.4288057E+01 0.3922257E-02 -0.2619986E-02 0.1302270E-02
99 0.164171 0.197326 -2.873156 0.5371984E-02 0.2215662E-01 0.5345311E-03 0.5124690E+00 -0.2500748E+01 0.4165877E-02 -0.2792600E-02 0.1373277E-02
101 -0.214736 -0.185855 -2.877189 0.5339276E-02 0.2203497E-01 0.5082491E-03 0.5100797E+00 -0.2162537E+01 0.4140811E-02 -0.2772880E-02 0.1367931E-02
104 1.658974 -0.553713 -0.535534 0.9052014E-02 0.3509564E-01 0.1003794E-02 0.7719729E+00 -0.1470448E+01 0.6978142E-02 -0.5182376E-02 0.1795766E-02
105 -1.075483 1.387599 2.138519 0.2641105E-01 0.1049399E+00 0.1485339E-01 0.1538090E+01 -0.3726980E+01 0.2421529E-01 -0.2219558E-01 0.2019701E-02
106 -1.011080 2.157848 1.427686 0.2833491E-01 0.1153215E+00 0.1576327E-01 0.1573642E+01 -0.2370926E+01 0.2678170E-01 -0.2473302E-01 0.2048677E-02
111 -1.080239 -2.167736 -1.392684 0.2897005E-01 0.1180061E+00 0.1910471E-01 0.1595722E+01 -0.4148484E+01 0.2751373E-01 -0.2552593E-01 0.1987804E-02
114 0.236241 2.912567 -0.205665 0.5521675E-02 0.2325512E-01 0.5406058E-03 0.5111471E+00 -0.1885506E+01 0.4371137E-02 -0.2928493E-02 0.1442644E-02
115 2.177382 1.250853 -1.204585 0.2994464E-01 0.1239728E+00 0.2271191E-01 0.1605037E+01 -0.1016297E+02 0.2895300E-01 -0.2691281E-01 0.2040192E-02
117 1.165178 1.298542 -2.189828 0.2797529E-01 0.1139606E+00 0.1869893E-01 0.1558892E+01 -0.6609913E+01 0.2639562E-01 -0.2430108E-01 0.2094541E-02
119 0.178620 -0.163074 2.881316 0.5101548E-02 0.2107630E-01 0.4874066E-03 0.4942980E+00 -0.2577631E+01 0.3946798E-02 -0.2624522E-02 0.1322276E-02
121 0.525715 -0.537381 -1.667509 0.9247760E-02 0.3591887E-01 0.1056821E-02 0.7816602E+00 -0.1476841E+01 0.7156327E-02 -0.5332936E-02 0.1823391E-02
125 1.672021 0.520486 0.528331 0.8852411E-02 0.3452777E-01 0.9633562E-03 0.7560441E+00 -0.1460622E+01 0.6842318E-02 -0.5052691E-02 0.1789626E-02
134 2.883530 -0.189639 0.172587 0.5234460E-02 0.2164017E-01 0.4995479E-03 0.5025034E+00 -0.2290793E+01 0.4059789E-02 -0.2709536E-02 0.1350253E-02
142 1.752548 1.735198 1.754331 0.1213139E-01 0.6138900E-01 0.2506031E-02 0.7189640E+00 -0.1248545E+01 0.1207052E-01 -0.8793790E-02 0.3276730E-02
143 1.727244 -1.758275 -1.754913 0.1223865E-01 0.6171668E-01 0.2535347E-02 0.7257152E+00 -0.1250519E+01 0.1215231E-01 -0.8875451E-02 0.3276860E-02
144 1.086835 -2.165676 1.355917 0.2748511E-01 0.1109637E+00 0.1672637E-01 0.1554515E+01 -0.3937372E+01 0.2568123E-01 -0.2362153E-01 0.2059695E-02
150 1.122813 2.159042 -1.358497 0.2839561E-01 0.1157763E+00 0.1879797E-01 0.1573061E+01 -0.4952127E+01 0.2688451E-01 -0.2482495E-01 0.2059559E-02
153 2.166045 -1.061760 1.394146 0.2671734E-01 0.1065778E+00 0.1480312E-01 0.1543839E+01 -0.3177945E+01 0.2461875E-01 -0.2259305E-01 0.2025693E-02
154 1.304371 -1.145455 2.168215 0.2754878E-01 0.1134685E+00 0.1918224E-01 0.1526072E+01 -0.1438897E+02 0.2612646E-01 -0.2388580E-01 0.2240662E-02
164 2.877872 0.102939 -0.126765 0.5305900E-02 0.2156864E-01 0.5678246E-03 0.5156901E+00 -0.7083837E+01 0.4058221E-02 -0.2724281E-02 0.1333940E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -3.215792 -3.161475 0.046990 0.2543481E+00 0.9269801E+00 0.3499237E+01 0.7590266E+01 0.1750325E-02 0.4476644E+00 -0.6635838E+00 -0.2159194E+00
59 -3.193573 3.189016 -0.111692 0.1758538E+00 0.6871775E+00 0.1713226E+01 0.5535163E+01 0.1145607E+00 0.2730146E+00 -0.3742348E+00 -0.1012202E+00
61 -2.996675 -1.951082 -0.867261 0.1395915E+00 0.5487328E+00 0.1025661E+01 0.4717193E+01 0.3679216E-01 0.1993087E+00 -0.2614343E+00 -0.6212554E-01
62 -2.969508 -0.856477 -2.041200 0.1350065E+00 0.5234645E+00 0.9293972E+00 0.4677174E+01 0.4491613E-01 0.1892580E+00 -0.2476499E+00 -0.5839189E-01
70 -2.742442 1.785070 -0.561665 0.1871394E+00 0.7833194E+00 0.2038723E+01 0.5386205E+01 0.1642253E-01 0.3063499E+00 -0.4168699E+00 -0.1105200E+00
71 -2.947814 1.978104 0.843329 0.1370985E+00 0.5331557E+00 0.9689041E+00 0.4711370E+01 0.2600026E-01 0.1935215E+00 -0.2537541E+00 -0.6023260E-01
73 -2.769417 -0.539923 1.809425 0.1389218E+00 0.5859574E+00 0.1083946E+01 0.4382255E+01 0.9690272E-02 0.2046518E+00 -0.2628143E+00 -0.5816248E-01
75 -2.741222 0.530482 -1.836628 0.8631472E-01 0.3534502E+00 0.3681623E+00 0.3286697E+01 0.1946732E-01 0.1073119E+00 -0.1262612E+00 -0.1894931E-01
77 -2.977286 0.880648 2.001223 0.1465720E+00 0.5816874E+00 0.1150601E+01 0.4826978E+01 0.5235949E-01 0.2139392E+00 -0.2824566E+00 -0.6851738E-01
78 -1.969405 0.861586 2.998432 0.1438553E+00 0.5661852E+00 0.1095535E+01 0.4806893E+01 0.3547759E-01 0.2077638E+00 -0.2739814E+00 -0.6621754E-01
82 -2.007872 -2.963443 -0.876855 0.1367517E+00 0.5354493E+00 0.9781804E+00 0.4671424E+01 0.3068732E-01 0.1934628E+00 -0.2530633E+00 -0.5960050E-01
84 -1.811197 -2.757061 0.541006 0.1440098E+00 0.6029222E+00 0.1162620E+01 0.4522087E+01 0.1088597E-01 0.2140898E+00 -0.2774490E+00 -0.6335924E-01
85 -1.729738 -1.714514 -0.548018 0.4934392E-01 0.2017189E+00 0.9942881E-01 0.2267719E+01 0.1212582E-01 0.5267990E-01 -0.5493007E-01 -0.2250169E-02
89 -1.763757 2.757091 -0.559873 0.1699783E+00 0.7042297E+00 0.1638345E+01 0.5103732E+01 0.1765617E-01 0.2671299E+00 -0.3582024E+00 -0.9107250E-01
90 -1.970150 2.956972 0.831585 0.1381212E+00 0.5431940E+00 0.9939091E+00 0.4681933E+01 0.1659035E-01 0.1964989E+00 -0.2571993E+00 -0.6070041E-01
92 -1.795708 0.541391 -2.799582 0.1325039E+00 0.5538188E+00 0.9545758E+00 0.4285087E+01 0.1545563E-01 0.1911849E+00 -0.2439151E+00 -0.5273018E-01
93 -1.739599 0.557290 1.705859 0.4489545E-01 0.1820789E+00 0.7860785E-01 0.2146301E+01 0.1168014E-01 0.4662967E-01 -0.4773960E-01 -0.1109931E-02
100 -1.716408 1.719752 0.487210 0.5903326E-01 0.2391699E+00 0.1484464E+00 0.2578702E+01 0.1488092E-01 0.6555948E-01 -0.7132649E-01 -0.5767008E-02
102 -1.709010 -0.569027 -1.786856 0.4426163E-01 0.1884965E+00 0.8295925E-01 0.2024676E+01 0.1478736E-01 0.4731794E-01 -0.4751174E-01 -0.1938022E-03
103 -1.804239 -0.548044 2.773861 0.1382449E+00 0.5813163E+00 0.1070150E+01 0.4381428E+01 0.1204996E-01 0.2030109E+00 -0.2606926E+00 -0.5768179E-01
107 -0.842908 -2.999018 -1.996408 0.1354333E+00 0.5283069E+00 0.9394430E+00 0.4658752E+01 0.5276147E-01 0.1906032E+00 -0.2491298E+00 -0.5852653E-01
108 -0.023749 -2.901451 -0.051516 0.5355931E-02 0.2149455E-01 0.6385363E-03 0.5256255E+00 0.2661950E+01 0.4053178E-02 -0.2732719E-02 0.1320459E-02
109 -0.571776 -2.771467 1.790981 0.1285416E+00 0.5402271E+00 0.8973167E+00 0.4176153E+01 0.7130973E-02 0.1840408E+00 -0.2330248E+00 -0.4898403E-01
110 -0.823794 -2.024359 -2.998489 0.1011469E+00 0.3941699E+00 0.4953247E+00 0.3838702E+01 0.1754577E-01 0.1287408E+00 -0.1589392E+00 -0.3019837E-01
112 -0.548455 1.764510 1.709772 0.3903721E-01 0.1644293E+00 0.6063387E-01 0.1882632E+01 0.9226057E-02 0.4030320E-01 -0.3949909E-01 0.8041146E-03
113 -0.537965 1.824876 -2.774279 0.1305594E+00 0.5494316E+00 0.9300685E+00 0.4214178E+01 0.1277797E-01 0.1880470E+00 -0.2387362E+00 -0.5068914E-01
116 -0.831683 2.005811 2.991190 0.1313924E+00 0.5154010E+00 0.8824948E+00 0.4540306E+01 0.4398677E-01 0.1834034E+00 -0.2379566E+00 -0.5455319E-01
118 -0.469927 -0.478793 -0.492827 0.1882350E+00 0.5239546E+00 0.1419743E+01 0.8131178E+01 0.2862521E-02 0.2648411E+00 -0.3986936E+00 -0.1338525E+00
122 -0.013685 0.032903 2.897468 0.5145919E-02 0.2060586E-01 0.5761725E-03 0.5129329E+00 0.4297999E+01 0.3874703E-02 -0.2597941E-02 0.1276763E-02
123 -0.482153 0.477382 0.430908 0.1826036E+00 0.4950836E+00 0.1300087E+01 0.8180570E+01 0.1154932E-01 0.2512667E+00 -0.3787625E+00 -0.1274958E+00
124 -0.507698 -1.762934 -1.725504 0.4344539E-01 0.1827983E+00 0.7830888E-01 0.2024016E+01 0.2922725E-01 0.4588249E-01 -0.4606541E-01 -0.1829173E-03
126 -0.570800 -1.809266 2.765682 0.1358371E+00 0.5744517E+00 0.1019403E+01 0.4305832E+01 0.1540169E-01 0.1988041E+00 -0.2539953E+00 -0.5519121E-01
127 0.516229 -1.727207 1.728730 0.4345858E-01 0.1837890E+00 0.7887727E-01 0.2014124E+01 0.7689491E-02 0.4605542E-01 -0.4616357E-01 -0.1081563E-03
128 -2.774457 -1.776569 0.559327 0.1428400E+00 0.6053041E+00 0.1156846E+01 0.4443476E+01 0.7396766E-02 0.2129529E+00 -0.2745798E+00 -0.6162690E-01
129 -0.519249 2.774545 -1.806658 0.1055941E+00 0.4344705E+00 0.5752613E+00 0.3741556E+01 0.1358749E-01 0.1401449E+00 -0.1716722E+00 -0.3152728E-01
130 -0.023972 2.905509 0.068136 0.5686686E-02 0.2306875E-01 0.7478951E-03 0.5411959E+00 0.2254313E+01 0.4364989E-02 -0.2962789E-02 0.1402200E-02
131 0.566104 2.785923 1.815323 0.1317215E+00 0.5554439E+00 0.9483302E+00 0.4230587E+01 0.1546076E-01 0.1904845E+00 -0.2421081E+00 -0.5162357E-01
132 -0.032997 3.199698 -3.212607 0.2446118E+00 0.8718334E+00 0.3169815E+01 0.7562094E+01 0.3080979E-02 0.4200091E+00 -0.6220599E+00 -0.2020508E+00
133 0.058639 3.236873 3.189506 0.2456185E+00 0.8667479E+00 0.3179350E+01 0.7658706E+01 0.1342039E-02 0.4210483E+00 -0.6254096E+00 -0.2043613E+00
135 1.717836 -0.517283 1.750268 0.4199091E-01 0.1770836E+00 0.7252596E-01 0.1974059E+01 0.1421189E-01 0.4407950E-01 -0.4388810E-01 0.1914018E-03
136 0.466520 -0.469659 0.459193 0.1895788E+00 0.5261675E+00 0.1435846E+01 0.8193550E+01 0.5519040E-03 0.2673271E+00 -0.4031123E+00 -0.1357852E+00
137 -0.005805 0.027622 -2.881384 0.5414155E-02 0.2159858E-01 0.6481359E-03 0.5326057E+00 0.2206695E+01 0.4079076E-02 -0.2758509E-02 0.1320568E-02
138 1.741218 1.711821 -0.539089 0.4778514E-01 0.1952228E+00 0.9201311E-01 0.2221114E+01 0.1237658E-01 0.5060429E-01 -0.5240290E-01 -0.1798602E-02
139 0.566288 1.726559 -1.757409 0.4353860E-01 0.1854735E+00 0.7960389E-01 0.2001959E+01 0.1183562E-01 0.4638353E-01 -0.4639867E-01 -0.1514127E-04
140 0.562240 1.839073 2.783554 0.1227969E+00 0.5118475E+00 0.8082658E+00 0.4084305E+01 0.5714030E-02 0.1724138E+00 -0.2168657E+00 -0.4445193E-01
141 0.879569 1.991899 -3.022870 0.1465741E+00 0.5721116E+00 0.1118967E+01 0.4907886E+01 0.6042410E-01 0.2123461E+00 -0.2816642E+00 -0.6931815E-01
145 0.842870 -2.004845 2.978994 0.1299228E+00 0.5055923E+00 0.8575299E+00 0.4542431E+01 0.4512874E-01 0.1799578E+00 -0.2335175E+00 -0.5355972E-01
146 0.566962 -1.828654 -2.760665 0.1293204E+00 0.5395299E+00 0.9024418E+00 0.4223860E+01 0.3141564E-02 0.1848758E+00 -0.2348691E+00 -0.4999330E-01
147 0.876373 2.983651 -2.008140 0.1365040E+00 0.5334345E+00 0.9577906E+00 0.4674920E+01 0.4941462E-01 0.1928126E+00 -0.2522665E+00 -0.5945395E-01
148 0.837765 -2.988682 1.982444 0.1243223E+00 0.4877668E+00 0.7837571E+00 0.4375045E+01 0.3884939E-01 0.1702112E+00 -0.2184807E+00 -0.4826951E-01
149 2.882472 0.046960 -0.070100 0.5307334E-02 0.2135677E-01 0.6011034E-03 0.5210406E+00 0.6865531E+01 0.4023118E-02 -0.2707043E-02 0.1316075E-02
151 1.739166 -1.720962 0.558033 0.4542889E-01 0.1842300E+00 0.8081888E-01 0.2163415E+01 0.1370652E-01 0.4731191E-01 -0.4856632E-01 -0.1254411E-02
155 1.998610 2.977192 -0.853014 0.1372851E+00 0.5401584E+00 0.9895026E+00 0.4660842E+01 0.3220438E-01 0.1949261E+00 -0.2548126E+00 -0.5988652E-01
156 1.818384 2.760132 0.564392 0.1401350E+00 0.5892083E+00 0.1101983E+01 0.4421693E+01 0.1010665E-01 0.2067555E+00 -0.2662088E+00 -0.5945339E-01
157 1.989364 -0.851509 2.998998 0.1345220E+00 0.5236707E+00 0.9250310E+00 0.4647403E+01 0.5119904E-01 0.1886830E+00 -0.2464483E+00 -0.5776530E-01
158 1.789558 -0.570914 -2.776637 0.1429662E+00 0.5977144E+00 0.1140920E+01 0.4506526E+01 0.1038559E-01 0.2118531E+00 -0.2742775E+00 -0.6242446E-01
159 1.993046 0.839498 -3.003303 0.1289439E+00 0.5078777E+00 0.8643509E+00 0.4465351E+01 0.2432005E-01 0.1791401E+00 -0.2313108E+00 -0.5217071E-01
160 1.734675 0.514517 -1.731802 0.4874419E-01 0.1991109E+00 0.9655036E-01 0.2251073E+01 0.1648654E-01 0.5186070E-01 -0.5394367E-01 -0.2082973E-02
161 1.808883 0.579701 2.799526 0.1434275E+00 0.6033762E+00 0.1140599E+01 0.4488271E+01 0.2379457E-01 0.2134009E+00 -0.2759577E+00 -0.6255681E-01
162 1.835193 -2.785975 -0.535950 0.1220718E+00 0.5134922E+00 0.8179891E+00 0.4031236E+01 0.1684797E-01 0.1718324E+00 -0.2152917E+00 -0.4345933E-01
163 2.003594 -2.995272 0.872168 0.1511343E+00 0.5939583E+00 0.1220715E+01 0.4975028E+01 0.4099866E-01 0.2221163E+00 -0.2957431E+00 -0.7362677E-01
165 2.769695 -0.589303 -1.807883 0.1482476E+00 0.6276015E+00 0.1254523E+01 0.4559408E+01 0.8687038E-02 0.2238291E+00 -0.2907577E+00 -0.6692868E-01
166 2.983346 -0.837172 2.013350 0.1169806E+00 0.4592678E+00 0.6862619E+00 0.4198268E+01 0.2875603E-01 0.1568833E+00 -0.1989498E+00 -0.4206641E-01
167 3.235308 -3.198001 -0.012680 0.2549982E+00 0.9247736E+00 0.3506334E+01 0.7640812E+01 0.1072025E-02 0.4485465E+00 -0.6658996E+00 -0.2173531E+00
168 2.987879 0.835918 -1.999542 0.1425834E+00 0.5624053E+00 0.1075622E+01 0.4768103E+01 0.3733050E-01 0.2054678E+00 -0.2703343E+00 -0.6486649E-01
169 2.768899 0.561113 1.825182 0.1255127E+00 0.5262327E+00 0.8510389E+00 0.4120167E+01 0.2732045E-02 0.1780457E+00 -0.2245333E+00 -0.4648756E-01
170 2.785675 1.787721 0.561086 0.1471963E+00 0.6177900E+00 0.1221347E+01 0.4577204E+01 0.1213718E-01 0.2207880E+00 -0.2871284E+00 -0.6634045E-01
171 2.993814 1.971898 -0.866530 0.1395523E+00 0.5487922E+00 0.1024700E+01 0.4714476E+01 0.3205238E-01 0.1992682E+00 -0.2613383E+00 -0.6207014E-01
172 2.784782 -1.815931 -0.543090 0.1345042E+00 0.5700977E+00 0.1016436E+01 0.4267992E+01 0.1036117E-01 0.1963985E+00 -0.2502725E+00 -0.5387405E-01
173 3.177026 0.077237 3.227072 0.2440829E+00 0.8677426E+00 0.3150358E+01 0.7570383E+01 0.7568381E-04 0.4183381E+00 -0.6197406E+00 -0.2014025E+00
174 -3.159514 0.037392 -3.258738 0.2436484E+00 0.8725599E+00 0.3153752E+01 0.7506263E+01 0.2388185E-02 0.4183293E+00 -0.6185187E+00 -0.2001894E+00
175 -3.198740 -0.036259 3.209685 0.2555069E+00 0.9239179E+00 0.3514732E+01 0.7673333E+01 0.1178966E-02 0.4493834E+00 -0.6677874E+00 -0.2184039E+00
176 -1.975010 -0.890250 -3.068396 0.1653621E+00 0.6386896E+00 0.1443620E+01 0.5375060E+01 0.7456977E-01 0.2494897E+00 -0.3393071E+00 -0.8981733E-01
177 -0.088167 -3.196431 3.182222 0.2441381E+00 0.8701491E+00 0.3157347E+01 0.7552294E+01 0.2717418E-03 0.4188424E+00 -0.6201475E+00 -0.2013051E+00
178 -0.856509 3.001731 1.994627 0.1358977E+00 0.5376619E+00 0.9595053E+00 0.4603882E+01 0.6983434E-01 0.1927491E+00 -0.2510828E+00 -0.5833367E-01
179 0.478490 0.462813 -0.489003 0.1875168E+00 0.5220918E+00 0.1411287E+01 0.8108367E+01 0.2208211E-02 0.2634033E+00 -0.3962836E+00 -0.1328803E+00
180 0.597297 -2.810966 -1.795596 0.1513237E+00 0.6396298E+00 0.1286456E+01 0.4629450E+01 0.2515989E-01 0.2299856E+00 -0.3000637E+00 -0.7007811E-01
181 3.018654 -1.986288 0.885386 0.1596256E+00 0.6289137E+00 0.1377497E+01 0.5146672E+01 0.5018258E-01 0.2396861E+00 -0.3221438E+00 -0.8245770E-01
182 3.215556 3.178917 0.058880 0.2546125E+00 0.9248718E+00 0.3498136E+01 0.7620750E+01 0.1889390E-02 0.4478210E+00 -0.6644241E+00 -0.2166031E+00
183 3.194701 -0.095284 -3.202960 0.2548967E+00 0.9272358E+00 0.3509338E+01 0.7615470E+01 0.1912899E-02 0.4487616E+00 -0.6657143E+00 -0.2169527E+00
184 0.106207 -3.234923 -3.167997 0.2441222E+00 0.8693386E+00 0.3154574E+01 0.7558514E+01 0.6107370E-03 0.4186776E+00 -0.6200206E+00 -0.2013430E+00
185 -4.292804 3.803266 -0.782726 0.3273411E+00 -0.1821799E+01 0.6398903E+01 -0.5880945E+01 0.1674976E-02 0.1427793E+00 -0.7410083E+00 -0.5982290E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 -1.100583 -1.097190 1.110081 0.5287539E-02 0.2048027E-01 0.1523041E-03 0.5399666E+00 -0.5379339E-01 0.3874155E-02 -0.2628244E-02 0.1245911E-02
65 -1.093959 1.099350 -1.138036 0.5335738E-02 0.2109387E-01 0.1649788E-03 0.5322484E+00 -0.3672272E+00 0.3983444E-02 -0.2693421E-02 0.1290024E-02
67 -2.324858 -0.049555 -0.064912 0.4848423E-02 0.2021145E-01 0.1977222E-03 0.4735326E+00 -0.4734234E+00 0.3767358E-02 -0.2481853E-02 0.1285505E-02
69 0.027373 -2.330962 -0.006991 0.4663419E-02 0.1900311E-01 0.1755642E-03 0.4720225E+00 -0.3522354E+00 0.3540930E-02 -0.2331083E-02 0.1209847E-02
74 0.056575 2.306107 -0.024751 0.4811089E-02 0.1994283E-01 0.1863667E-03 0.4737675E+00 -0.3858314E+00 0.3717483E-02 -0.2449258E-02 0.1268225E-02
76 -0.028959 0.058134 2.305737 0.4436249E-02 0.1791831E-01 0.1514893E-03 0.4606199E+00 -0.3047280E+00 0.3330281E-02 -0.2180986E-02 0.1149295E-02
81 1.088354 1.099122 1.128834 0.5056239E-02 0.1954575E-01 0.1402134E-03 0.5251382E+00 -0.1068995E+00 0.3685300E-02 -0.2484164E-02 0.1201136E-02
97 1.104370 -1.144938 -1.105532 0.5317097E-02 0.2060539E-01 0.1538854E-03 0.5416973E+00 -0.4969915E-01 0.3899310E-02 -0.2647273E-02 0.1252037E-02
120 -0.015034 0.010770 -2.330760 0.4784932E-02 0.1948504E-01 0.1887993E-03 0.4805126E+00 -0.3334806E+00 0.3637624E-02 -0.2403988E-02 0.1233636E-02
152 2.338964 -0.026025 0.010893 0.4699924E-02 0.1914792E-01 0.1817599E-03 0.4745801E+00 -0.3257630E+00 0.3569955E-02 -0.2352929E-02 0.1217026E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 127 1 13 2.404802 2.406675 30
2 126 1 24 1.926097 1.926600 27
3 109 1 26 1.948952 1.949459 25
4 145 1 33 1.958578 1.959394 28
5 148 1 39 1.974767 1.975671 27
6 177 1 41 1.710395 1.710404 20
7 124 2 14 2.406547 2.408323 30
8 146 2 21 1.947512 1.948010 26
9 180 2 28 1.882919 1.883385 23
10 110 2 36 2.059129 2.059954 29
11 107 2 37 1.941199 1.942078 27
12 184 2 42 1.710475 1.710485 21
13 139 3 15 2.404021 2.405826 30
14 113 3 23 1.942317 1.942883 27
15 129 3 25 2.029943 2.030509 26
16 141 3 34 1.908412 1.909147 27
17 147 3 40 1.937720 1.938576 29
18 132 3 43 1.709577 1.709589 22
19 112 4 16 2.452597 2.454116 33
20 140 4 22 1.968089 1.968646 28
21 131 4 27 1.938633 1.939172 28
22 116 4 35 1.952223 1.953084 27
23 178 4 38 1.937814 1.938302 23
24 133 4 44 1.708179 1.708190 22
25 151 5 13 2.407787 2.409752 30
26 172 5 18 1.953408 1.953773 23
27 162 5 28 1.992449 1.992855 28
28 181 5 29 1.898920 1.899492 23
29 163 5 39 1.921017 1.921669 28
30 167 5 45 1.720954 1.720964 24
31 138 6 15 2.386511 2.388258 31
32 170 6 20 1.919569 1.919971 23
33 156 6 27 1.938619 1.939026 28
34 171 6 31 1.952542 1.953195 23
35 155 6 40 1.959252 1.959958 27
36 182 6 46 1.721578 1.721581 23
37 100 7 16 2.294076 2.295402 28
38 70 7 19 1.827997 1.828600 23
39 89 7 25 1.865954 1.866484 24
40 71 7 32 1.962366 1.963178 24
41 90 7 38 1.958790 1.959602 26
42 59 7 47 1.856750 1.858446 24
43 85 8 14 2.373279 2.374992 27
44 128 8 17 1.930240 1.930622 27
45 84 8 26 1.928586 1.929032 25
46 61 8 30 1.952556 1.953283 25
47 82 8 37 1.961637 1.962319 25
48 58 8 48 1.721922 1.721928 23
49 102 9 14 2.396166 2.398056 30
50 75 9 19 2.112135 2.112676 26
51 92 9 23 1.936807 1.937407 25
52 62 9 30 1.942690 1.943546 25
53 176 9 36 1.861033 1.861624 23
54 174 9 49 1.710942 1.710956 20
55 93 10 16 2.414704 2.416421 30
56 73 10 17 1.941603 1.941994 25
57 103 10 24 1.943807 1.944227 27
58 77 10 32 1.931938 1.932427 25
59 78 10 35 1.940106 1.940788 26
60 175 10 50 1.720274 1.720277 20
61 135 11 13 2.419039 2.420688 31
62 169 11 20 1.958838 1.959321 23
63 161 11 22 1.905042 1.905587 30
64 166 11 29 1.999329 2.000283 28
65 157 11 33 1.944375 1.945192 28
66 173 11 51 1.710508 1.710516 20
67 160 12 15 2.378864 2.380531 30
68 165 12 18 1.915613 1.915978 27
69 158 12 21 1.931343 1.931798 27
70 168 12 31 1.943832 1.944525 28
71 159 12 34 1.983683 1.984387 26
72 183 12 52 1.721154 1.721157 20
73 136 13 53 1.689829 1.689834 25
74 118 14 53 1.692689 1.692692 25
75 179 15 53 1.694188 1.694189 22
76 123 16 53 1.706371 1.706393 24
77 149 18 20 3.273812 3.289478 35
78 137 21 23 3.260328 3.269439 35
79 122 22 24 3.281471 3.291119 35
80 130 25 27 3.222631 3.232446 35
81 108 26 28 3.260557 3.271497 35
82 185 47 54 0.981549 0.981827 18

Timing

Factor
Cpu 310255.40
System 720.86
Elapsed 312582.94


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