GENERAL INFO

Title: /PTaW P01Ta02W10O40-1H-iso-12
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116098
Program: ADF 2019
Author: Buils, Jordi
Formula: HO40PTa2W10
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: -4
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 0.36
System 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.03
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.01
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -416.9061 eV
Kinetic Energy 415.7543 eV
Coulomb (Steric+OrbInt) Energy -45.0526 eV
XC Energy -408.5117 eV
Solvation -19.1470 eV
Total Bonding Energy -473.8631 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000065156
Orthogonalized Fragments: 0.00049618378967
SCF: 0.00035614136562

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
-8.29915824 7.41956522 4.55621930 12.02851237

Quadrupole moment

XX YY ZZ XY XZ YZ
7.18656756 -32.70843798 11.10902971 19.10880395 -8.89109525 -26.29537152

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.077913 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.728 41.965 229.997 321.690
Internal Energy (kcal.mol-1): 0.889 0.889 131.950 133.727
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.227 229.189
G (kJ.mol-1 // kcal.mol-1) -45560.1 // -10889.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.090089 -2.546381 2.546129
W -0.084971 -2.557313 -2.587028
W 0.135838 2.527116 -2.611132
W -0.073821 2.544378 2.562256
W 2.548015 -2.562749 0.067417
W 2.559812 2.558633 -0.124348
W -2.482478 2.510780 0.078607
W -2.561599 -2.555795 -0.127234
W -2.551113 0.085227 2.547621
W 2.551091 -0.101567 2.537966
Ta -2.565763 -0.126563 -2.610954
Ta 2.610996 0.082638 -2.583818
O 0.877067 -0.864533 0.896847
O -0.900584 -0.895639 -0.927169
O 0.901389 0.903966 -0.930707
O -0.927822 0.927466 0.843391
O -3.020240 -1.164281 1.179345
O 3.083830 -1.235931 -1.153420
O -3.037523 1.229602 -1.127095
O 3.003553 1.180453 1.185831
O 1.185682 -1.248068 -3.061757
O 1.165538 1.173515 3.051790
O -1.165354 1.236958 -3.052584
O -1.175747 -1.148736 3.046418
O -1.142404 3.013003 -1.119787
O -1.174908 -2.993904 1.190531
O 1.152556 3.009208 1.181493
O 1.158624 -3.045993 -1.141923
O 3.366530 -1.504209 1.511081
O -3.430574 -1.535731 -1.463915
O 3.432908 1.547031 -1.459103
O -3.359447 1.511783 1.489876
O 1.475288 -1.470409 3.391682
O 1.515667 1.565385 -3.443500
O -1.492297 1.494998 3.373854
O -1.487567 -1.582763 -3.437891
O -1.485709 -3.398395 -1.466075
O -1.502197 3.368640 1.497798
O 1.484742 -3.367600 1.523751
O 1.484901 3.402202 -1.472484
O -0.203466 -3.741618 3.759830
O 0.207181 -3.826234 -3.725777
O -0.187883 3.803699 -3.732723
O 0.195848 3.759517 3.759628
O 3.729594 -3.803604 -0.165875
O 3.728538 3.785961 0.219002
O -3.755098 3.860675 -0.170189
O -3.737197 -3.778068 0.211014
O -3.815203 0.188124 -3.814648
O -3.767851 -0.179675 3.744462
O 3.756632 0.183916 3.742330
O 3.852628 -0.195305 -3.804955
P -0.004614 0.010202 -0.039851
H -4.311008 3.879989 -0.977709

Total CPs

Type CP Number
3,-3 54
3,+1 38
3,-1 77
3,+3 14

CP type: (3,-3) Atom

CP # x y z rho
1 0.090089 -2.546381 2.546129 0.4361414E+07
2 -0.084971 -2.557313 -2.587028 0.4361414E+07
3 0.135838 2.527116 -2.611132 0.4361414E+07
4 -0.073821 2.544378 2.562256 0.4361414E+07
5 2.548015 -2.562749 0.067417 0.4361414E+07
6 2.559812 2.558633 -0.124348 0.4361414E+07
7 -2.482478 2.510780 0.078607 0.4361414E+07
8 -2.561599 -2.555795 -0.127234 0.4361414E+07
9 -2.551113 0.085227 2.547621 0.4361414E+07
10 2.551091 -0.101567 2.537966 0.4361414E+07
11 -2.565763 -0.126563 -2.610954 0.3882646E+07
12 2.610996 0.082638 -2.583818 0.3882646E+07
13 0.877067 -0.864533 0.896847 0.3187858E+03
14 -0.900584 -0.895639 -0.927169 0.3187787E+03
15 0.901389 0.903966 -0.930707 0.3187770E+03
16 -0.927822 0.927466 0.843391 0.3187752E+03
17 -3.020240 -1.164281 1.179345 0.3188683E+03
18 3.083830 -1.235931 -1.153420 0.3188699E+03
19 -3.037523 1.229602 -1.127095 0.3189652E+03
20 3.003553 1.180453 1.185831 0.3188649E+03
21 1.185682 -1.248068 -3.061757 0.3188630E+03
22 1.165538 1.173515 3.051790 0.3188733E+03
23 -1.165354 1.236958 -3.052584 0.3188587E+03
24 -1.175747 -1.148736 3.046418 0.3188732E+03
25 -1.142404 3.013003 -1.119787 0.3189306E+03
26 -1.174908 -2.993904 1.190531 0.3188713E+03
27 1.152556 3.009208 1.181493 0.3188761E+03
28 1.158624 -3.045993 -1.141923 0.3188663E+03
29 3.366530 -1.504209 1.511081 0.3189523E+03
30 -3.430574 -1.535731 -1.463915 0.3189420E+03
31 3.432908 1.547031 -1.459103 0.3189422E+03
32 -3.359447 1.511783 1.489876 0.3189780E+03
33 1.475288 -1.470409 3.391682 0.3189558E+03
34 1.515667 1.565385 -3.443500 0.3189486E+03
35 -1.492297 1.494998 3.373854 0.3189529E+03
36 -1.487567 -1.582763 -3.437891 0.3189287E+03
37 -1.485709 -3.398395 -1.466075 0.3189513E+03
38 -1.502197 3.368640 1.497798 0.3189884E+03
39 1.484742 -3.367600 1.523751 0.3189569E+03
40 1.484901 3.402202 -1.472484 0.3189523E+03
41 -0.203466 -3.741618 3.759830 0.3193681E+03
42 0.207181 -3.826234 -3.725777 0.3193590E+03
43 -0.187883 3.803699 -3.732723 0.3193637E+03
44 0.195848 3.759517 3.759628 0.3193785E+03
45 3.729594 -3.803604 -0.165875 0.3193629E+03
46 3.728538 3.785961 0.219002 0.3193638E+03
47 -3.755098 3.860675 -0.170189 0.3186937E+03
48 -3.737197 -3.778068 0.211014 0.3193633E+03
49 -3.815203 0.188124 -3.814648 0.3192298E+03
50 -3.767851 -0.179675 3.744462 0.3193776E+03
51 3.756632 0.183916 3.742330 0.3193730E+03
52 3.852628 -0.195305 -3.804955 0.3192212E+03
53 -0.004614 0.010202 -0.039851 0.2439511E+04
54 -4.311008 3.879989 -0.977709 0.4489854E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.706748 0.513479 -0.619191 0.8633159E-02 0.3631744E-01 0.1051264E-02 0.6893622E+00 -0.1443344E+01 0.7096069E-02 -0.5112776E-02 0.1983292E-02
59 -0.564663 0.549010 -1.721126 0.8447723E-02 0.3451335E-01 0.9614436E-03 0.6996146E+00 -0.1458712E+01 0.6758309E-02 -0.4888282E-02 0.1870027E-02
60 -1.759406 1.769066 -1.766875 0.1203520E-01 0.5916154E-01 0.2368473E-02 0.7361999E+00 -0.1275745E+01 0.1167504E-01 -0.8559689E-02 0.3115348E-02
62 -1.104147 -2.116275 -1.264681 0.2490803E-01 0.9999800E-01 0.1413759E-01 0.1463931E+01 -0.5942793E+01 0.2276593E-01 -0.2053235E-01 0.2233576E-02
64 -0.105089 -2.930777 -0.076987 0.5049808E-02 0.2075613E-01 0.5141626E-03 0.4934673E+00 -0.4169590E+01 0.3886124E-02 -0.2583216E-02 0.1302908E-02
66 0.574228 -0.551169 -1.725399 0.8123161E-02 0.3300218E-01 0.8760667E-03 0.6854024E+00 -0.1454322E+01 0.6442854E-02 -0.4635163E-02 0.1807691E-02
68 -2.010254 -2.004069 -2.011477 0.1207298E-01 0.5403894E-01 0.1743459E-02 0.8102094E+00 -0.1166423E+01 0.1083078E-01 -0.8151816E-02 0.2678959E-02
71 -0.994571 2.106668 1.356338 0.2604645E-01 0.1016621E+00 0.1275940E-01 0.1551322E+01 -0.2641169E+01 0.2351495E-01 -0.2161438E-01 0.1900566E-02
73 -1.991322 2.000033 2.010514 0.1301322E-01 0.6299436E-01 0.2367089E-02 0.7875645E+00 -0.1161758E+01 0.1256623E-01 -0.9383874E-02 0.3182358E-02
77 -2.939968 -0.115208 -0.133019 0.4776722E-02 0.1962820E-01 0.4199659E-03 0.4756446E+00 -0.2430337E+01 0.3660369E-02 -0.2413687E-02 0.1246681E-02
79 0.017502 -0.001007 -2.925195 0.4306661E-02 0.1700957E-01 0.3435282E-03 0.4618357E+00 -0.5071400E+01 0.3162247E-02 -0.2072100E-02 0.1090147E-02
81 -0.577353 -0.497575 1.680982 0.8102115E-02 0.3336013E-01 0.8659225E-03 0.6751227E+00 -0.1417559E+01 0.6498447E-02 -0.4656860E-02 0.1841587E-02
84 0.060160 -0.053356 2.951907 0.5098150E-02 0.2086591E-01 0.5391592E-03 0.4987276E+00 -0.6833373E+01 0.3911253E-02 -0.2606027E-02 0.1305226E-02
85 -0.496044 1.687179 -0.584684 0.9377183E-02 0.4026008E-01 0.1280417E-02 0.7137166E+00 -0.1434125E+01 0.7907276E-02 -0.5749531E-02 0.2157745E-02
86 -1.181026 1.198507 2.082312 0.2411834E-01 0.9582450E-01 0.1321540E-01 0.1447824E+01 -0.7092492E+01 0.2175146E-01 -0.1954679E-01 0.2204666E-02
87 0.540872 -1.686821 -0.544321 0.8432545E-02 0.3482051E-01 0.9722063E-03 0.6913679E+00 -0.1450569E+01 0.6806492E-02 -0.4907857E-02 0.1898635E-02
89 0.538454 1.690753 0.510978 0.8568899E-02 0.3563344E-01 0.1016193E-02 0.6939004E+00 -0.1448817E+01 0.6969159E-02 -0.5029958E-02 0.1939201E-02
91 0.500307 0.588697 1.683474 0.8054651E-02 0.3312292E-01 0.8509761E-03 0.6733317E+00 -0.1414167E+01 0.6449767E-02 -0.4618803E-02 0.1830964E-02
94 1.398201 1.008922 -2.152173 0.2273384E-01 0.8591342E-01 0.8894296E-02 0.1463323E+01 -0.2470310E+01 0.1955720E-01 -0.1763604E-01 0.1921157E-02
95 1.749373 1.758278 1.779097 0.1250611E-01 0.6301982E-01 0.2648204E-02 0.7367835E+00 -0.1252706E+01 0.1243797E-01 -0.9120982E-02 0.3316986E-02
96 -2.104325 1.009695 1.340533 0.2661592E-01 0.1044254E+00 0.1381787E-01 0.1565704E+01 -0.2866969E+01 0.2421670E-01 -0.2232705E-01 0.1889649E-02
99 1.168025 2.121265 -1.210985 0.2541440E-01 0.1029130E+00 0.1517853E-01 0.1470989E+01 -0.7182950E+01 0.2345984E-01 -0.2119141E-01 0.2268424E-02
100 1.677924 0.568009 0.520166 0.8523929E-02 0.3554704E-01 0.1001557E-02 0.6895134E+00 -0.1438140E+01 0.6945764E-02 -0.5004767E-02 0.1940997E-02
101 2.021906 1.996582 -2.013780 0.1204650E-01 0.5399647E-01 0.1746955E-02 0.8078843E+00 -0.1170307E+01 0.1081703E-01 -0.8134948E-02 0.2682085E-02
102 0.171459 2.940397 -0.143041 0.5395788E-02 0.2265448E-01 0.5542066E-03 0.5049138E+00 -0.2306240E+01 0.4252353E-02 -0.2841086E-02 0.1411266E-02
103 2.136078 1.011028 -1.379489 0.2290742E-01 0.8692182E-01 0.9348545E-02 0.1464799E+01 -0.2661192E+01 0.1979209E-01 -0.1785374E-01 0.1938359E-02
107 1.788707 -1.791377 -1.768870 0.1182642E-01 0.5776611E-01 0.2233741E-02 0.7323108E+00 -0.1260346E+01 0.1139030E-01 -0.8339071E-02 0.3051228E-02
109 -1.697310 -0.538192 0.511597 0.8436071E-02 0.3493628E-01 0.9695067E-03 0.6895571E+00 -0.1440466E+01 0.6826486E-02 -0.4918903E-02 0.1907583E-02
111 1.711588 -0.547650 -0.575903 0.7848816E-02 0.3157602E-01 0.7976976E-03 0.6764921E+00 -0.1447788E+01 0.6152708E-02 -0.4411412E-02 0.1741296E-02
112 2.935974 0.066396 -0.079063 0.4601709E-02 0.1851619E-01 0.4018556E-03 0.4737982E+00 -0.3720618E+01 0.3451571E-02 -0.2274094E-02 0.1177477E-02
113 2.089776 -1.281429 1.069180 0.2419679E-01 0.9518916E-01 0.1247072E-01 0.1465397E+01 -0.4507290E+01 0.2167694E-01 -0.1955659E-01 0.2120350E-02
114 1.994635 -1.998427 2.018036 0.1275928E-01 0.6078796E-01 0.2252230E-02 0.7897799E+00 -0.1182053E+01 0.1213171E-01 -0.9066422E-02 0.3065284E-02
118 -1.326817 -1.069429 -2.153258 0.2335872E-01 0.8933064E-01 0.1046370E-01 0.1472407E+01 -0.3324567E+01 0.2036890E-01 -0.1840514E-01 0.1963760E-02
119 -2.131736 -1.038022 -1.356332 0.2339069E-01 0.8907556E-01 0.1018571E-01 0.1479993E+01 -0.3016753E+01 0.2033889E-01 -0.1840890E-01 0.1929997E-02
123 -0.558657 -1.668586 0.527876 0.8476053E-02 0.3535926E-01 0.9966063E-03 0.6866985E+00 -0.1444383E+01 0.6904925E-02 -0.4970034E-02 0.1934890E-02
135 1.130538 -1.189430 2.111760 0.2482846E-01 0.9982344E-01 0.1412452E-01 0.1458692E+01 -0.6128437E+01 0.2270439E-01 -0.2045292E-01 0.2251468E-02
136 -1.762690 -1.742331 1.778882 0.1252396E-01 0.6310442E-01 0.2655283E-02 0.7375463E+00 -0.1252430E+01 0.1245667E-01 -0.9137237E-02 0.3319434E-02
161 1.262629 -2.086997 1.088434 0.2391027E-01 0.9412730E-01 0.1228389E-01 0.1452798E+01 -0.4809554E+01 0.2138571E-01 -0.1923960E-01 0.2146111E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.928762 1.965836 0.830827 0.1449105E+00 0.5697164E+00 0.1105086E+01 0.4835642E+01 0.2301790E-01 0.2097421E+00 -0.2770551E+00 -0.6731299E-01
57 -1.673613 1.690590 0.451493 0.5185900E-01 0.2073608E+00 0.1076011E+00 0.2396588E+01 0.1127609E-01 0.5526673E-01 -0.5869327E-01 -0.3426535E-02
58 -2.763742 1.816642 -0.566480 0.1795633E+00 0.7555860E+00 0.1875586E+01 0.5212251E+01 0.2329035E-01 0.2900270E+00 -0.3911575E+00 -0.1011305E+00
61 -0.495218 1.703131 1.669576 0.3620072E-01 0.1409875E+00 0.4501086E-01 0.1936249E+01 0.1860832E-01 0.3487237E-01 -0.3449787E-01 0.3745015E-03
63 -3.008931 -0.871193 -1.993718 0.1174367E+00 0.4889815E+00 0.7629258E+00 0.3968813E+01 0.3136064E-02 0.1623584E+00 -0.2024715E+00 -0.4011305E-01
65 -1.976399 -2.987133 -0.840229 0.1535381E+00 0.6076345E+00 0.1269940E+01 0.4992648E+01 0.3778642E-01 0.2276768E+00 -0.3034449E+00 -0.7576816E-01
67 -1.696618 -1.690032 -0.518474 0.3823818E-01 0.1516840E+00 0.5247503E-01 0.1971676E+01 0.1493338E-01 0.3774198E-01 -0.3756297E-01 0.1790111E-03
69 -1.821037 -2.772289 0.572388 0.1317711E+00 0.5589901E+00 0.9740942E+00 0.4206390E+01 0.1187465E-01 0.1911371E+00 -0.2425267E+00 -0.5138958E-01
76 -1.759697 2.760478 -0.563730 0.1694714E+00 0.7065279E+00 0.1637596E+01 0.5061873E+01 0.1727390E-01 0.2667694E+00 -0.3569069E+00 -0.9013744E-01
78 -1.984503 -0.897096 -3.035000 0.1237619E+00 0.5122631E+00 0.8502190E+00 0.4134580E+01 0.8468435E-02 0.1736269E+00 -0.2191880E+00 -0.4556112E-01
83 -0.378731 0.382135 0.314188 0.1958264E+00 0.6542397E+00 0.2042349E+01 0.6955501E+01 0.1300920E-01 0.2986468E+00 -0.4337337E+00 -0.1350869E+00
88 0.508088 1.681603 -1.734060 0.4029473E-01 0.1603404E+00 0.5994082E-01 0.2035404E+01 0.1044746E-01 0.4032163E-01 -0.4055815E-01 -0.2365269E-03
92 0.587229 1.809286 2.806597 0.1502108E+00 0.6308394E+00 0.1280871E+01 0.4636567E+01 0.1221982E-01 0.2270119E+00 -0.2963140E+00 -0.6930209E-01
93 -0.559234 1.834008 -2.832247 0.1617995E+00 0.6713853E+00 0.1486203E+01 0.4931018E+01 0.1102578E-01 0.2498397E+00 -0.3318332E+00 -0.8199343E-01
98 0.874221 2.003154 -3.040293 0.1689506E+00 0.6605115E+00 0.1546030E+01 0.5386816E+01 0.3001002E-01 0.2583375E+00 -0.3515471E+00 -0.9320963E-01
104 0.850113 2.973110 -1.993631 0.1328291E+00 0.5303491E+00 0.9319237E+00 0.4493037E+01 0.2084630E-01 0.1876781E+00 -0.2427690E+00 -0.5509084E-01
105 0.580251 2.776071 1.821369 0.1532890E+00 0.6440278E+00 0.1335613E+01 0.4697790E+01 0.1223850E-01 0.2334008E+00 -0.3057946E+00 -0.7239382E-01
106 1.975345 2.990083 -0.841921 0.1511275E+00 0.5977897E+00 0.1227460E+01 0.4942770E+01 0.3525209E-01 0.2227456E+00 -0.2960439E+00 -0.7329822E-01
108 2.820993 -1.848731 -0.584023 0.1633527E+00 0.6804988E+00 0.1521887E+01 0.4943063E+01 0.7493569E-02 0.2535727E+00 -0.3370206E+00 -0.8344796E-01
115 3.010257 2.006726 -0.836769 0.1636648E+00 0.6468226E+00 0.1452992E+01 0.5216994E+01 0.2890793E-01 0.2484067E+00 -0.3351077E+00 -0.8670102E-01
116 -3.168026 3.215684 -0.080921 0.1704379E+00 0.6509958E+00 0.1570550E+01 0.5545983E+01 0.1165567E+00 0.2589331E+00 -0.3551173E+00 -0.9618417E-01
117 -1.947553 2.947299 0.835749 0.1488207E+00 0.6001747E+00 0.1194647E+01 0.4798526E+01 0.2004804E-01 0.2200272E+00 -0.2900107E+00 -0.6998352E-01
120 -1.693829 -0.497136 -1.729465 0.3682118E-01 0.1548280E+00 0.5544539E-01 0.1813816E+01 0.1292909E-01 0.3750589E-01 -0.3630478E-01 0.1201105E-02
122 -1.813609 -0.572859 2.796832 0.1494937E+00 0.6270656E+00 0.1265905E+01 0.4627416E+01 0.1015112E-01 0.2254148E+00 -0.2940632E+00 -0.6864842E-01
125 1.716792 0.481153 -1.719287 0.3466882E-01 0.1445641E+00 0.4766499E-01 0.1757051E+01 0.1271911E-01 0.3467762E-01 -0.3321422E-01 0.1463403E-02
126 1.810295 0.576151 2.794777 0.1355944E+00 0.5701855E+00 0.1027982E+01 0.4325138E+01 0.7096131E-02 0.1977864E+00 -0.2530263E+00 -0.5523999E-01
127 1.695271 1.696364 -0.518672 0.3856375E-01 0.1530128E+00 0.5357477E-01 0.1982367E+01 0.1443918E-01 0.3814079E-01 -0.3802836E-01 0.1124218E-03
128 1.808834 2.781467 0.568633 0.1287365E+00 0.5445983E+00 0.9222044E+00 0.4153107E+01 0.1198589E-01 0.1850070E+00 -0.2338644E+00 -0.4885743E-01
129 2.849623 -0.615444 -1.821951 0.1173598E+00 0.5116064E+00 0.8028572E+00 0.3789156E+01 0.2417174E-01 0.1660409E+00 -0.2041803E+00 -0.3813933E-01
130 2.967166 -0.848686 1.979556 0.1505041E+00 0.6018253E+00 0.1225478E+01 0.4875922E+01 0.4128771E-01 0.2225731E+00 -0.2946899E+00 -0.7211677E-01
131 1.678758 -0.472736 1.681856 0.3957626E-01 0.1574481E+00 0.5750438E-01 0.2011563E+01 0.1024842E-01 0.3943789E-01 -0.3951375E-01 -0.7585745E-04
132 3.280253 -0.066716 -3.241993 0.2286597E+00 0.8363161E+00 0.2784277E+01 0.7045178E+01 0.1663401E-02 0.3848858E+00 -0.5606926E+00 -0.1758068E+00
133 3.203830 0.052561 3.190086 0.2503941E+00 0.9028685E+00 0.3357875E+01 0.7592104E+01 0.1582999E-02 0.4360894E+00 -0.6464617E+00 -0.2103723E+00
134 3.030812 0.856404 -1.979408 0.1147450E+00 0.4779666E+00 0.7263597E+00 0.3906355E+01 0.6262469E-02 0.1574572E+00 -0.1954228E+00 -0.3796559E-01
137 -3.198203 -3.217584 0.055429 0.2494915E+00 0.8973681E+00 0.3324491E+01 0.7592802E+01 0.1631428E-02 0.4334588E+00 -0.6425755E+00 -0.2091168E+00
138 -0.485449 -1.691961 -1.722670 0.3783110E-01 0.1492135E+00 0.5092876E-01 0.1968883E+01 0.1146082E-01 0.3710992E-01 -0.3691646E-01 0.1934603E-03
139 -1.706513 0.500078 1.661659 0.3695338E-01 0.1446824E+00 0.4758241E-01 0.1952636E+01 0.1162975E-01 0.3588506E-01 -0.3559953E-01 0.2855319E-03
140 -1.820134 0.595364 -2.833019 0.1168582E+00 0.5113163E+00 0.7970633E+00 0.3764339E+01 0.2326813E-01 0.1654180E+00 -0.2030070E+00 -0.3758896E-01
141 -0.828440 1.974893 2.974972 0.1425078E+00 0.5697919E+00 0.1086358E+01 0.4702128E+01 0.3007698E-01 0.2066001E+00 -0.2707522E+00 -0.6415211E-01
143 0.071920 3.202571 3.210769 0.2508847E+00 0.8998185E+00 0.3361161E+01 0.7642730E+01 0.2696914E-02 0.4365143E+00 -0.6480740E+00 -0.2115597E+00
145 -0.582629 -1.799100 2.795942 0.1358693E+00 0.5723690E+00 0.1034181E+01 0.4323205E+01 0.8331306E-02 0.1984977E+00 -0.2539031E+00 -0.5540544E-01
146 0.574739 -2.801096 -1.815526 0.1300409E+00 0.5471824E+00 0.9383121E+00 0.4203533E+01 0.1194898E-01 0.1870345E+00 -0.2372735E+00 -0.5023893E-01
147 -0.584711 -2.768375 1.819167 0.1518408E+00 0.6397514E+00 0.1315074E+01 0.4654964E+01 0.1186984E-01 0.2307094E+00 -0.3014809E+00 -0.7077152E-01
148 0.593374 -1.853590 -2.826421 0.1616904E+00 0.6699019E+00 0.1480195E+01 0.4936383E+01 0.9277164E-02 0.2494375E+00 -0.3313995E+00 -0.8196203E-01
149 0.474830 -1.670584 1.686731 0.3800337E-01 0.1502979E+00 0.5172017E-01 0.1969536E+01 0.1025415E-01 0.3738369E-01 -0.3719291E-01 0.1907787E-03
150 0.361399 0.373445 -0.400377 0.2039418E+00 0.7395117E+00 0.2400606E+01 0.6584332E+01 0.7692640E-02 0.3261349E+00 -0.4673919E+00 -0.1412570E+00
151 1.966645 -0.828979 2.973897 0.1437452E+00 0.5725459E+00 0.1105347E+01 0.4747430E+01 0.3072634E-01 0.2086794E+00 -0.2742223E+00 -0.6554292E-01
152 1.852056 -0.621356 -2.825465 0.1157445E+00 0.5054837E+00 0.7785338E+00 0.3747484E+01 0.2438749E-01 0.1631761E+00 -0.1999813E+00 -0.3680519E-01
153 -3.239057 0.042422 -3.259650 0.2287354E+00 0.8411254E+00 0.2798529E+01 0.7008763E+01 0.2538150E-02 0.3858229E+00 -0.5613645E+00 -0.1755416E+00
154 -2.804413 0.588733 -1.826233 0.1002364E+00 0.4368764E+00 0.5740053E+00 0.3411646E+01 0.6331765E-02 0.1349155E+00 -0.1606120E+00 -0.2569644E-01
155 -2.964841 0.843340 1.976682 0.1391893E+00 0.5568253E+00 0.1034945E+01 0.4626336E+01 0.4384419E-01 0.2001401E+00 -0.2610738E+00 -0.6093375E-01
157 -0.826794 -2.984296 -1.980260 0.1291035E+00 0.5156007E+00 0.8757477E+00 0.4407539E+01 0.1687209E-01 0.1806222E+00 -0.2323443E+00 -0.5172204E-01
158 -0.539306 2.768795 -1.819226 0.1136050E+00 0.4721220E+00 0.6931196E+00 0.3889446E+01 0.5283196E-02 0.1551992E+00 -0.1923679E+00 -0.3716871E-01
159 -0.831904 2.968509 1.989678 0.1350903E+00 0.5405756E+00 0.9712902E+00 0.4533816E+01 0.3860446E-01 0.1922155E+00 -0.2492871E+00 -0.5707163E-01
160 0.351831 -0.343032 0.340875 0.2031730E+00 0.7272781E+00 0.2353046E+01 0.6653079E+01 0.2803718E-02 0.3228230E+00 -0.4638264E+00 -0.1410034E+00
162 0.825737 -1.962208 2.977316 0.1407457E+00 0.5616821E+00 0.1057620E+01 0.4672125E+01 0.2795561E-01 0.2029574E+00 -0.2654943E+00 -0.6253687E-01
163 1.679142 -1.680755 0.476191 0.3502303E-01 0.1355733E+00 0.4131816E-01 0.1905586E+01 0.9711002E-02 0.3335999E-01 -0.3282665E-01 0.5333364E-03
164 1.972531 -2.970542 0.840019 0.1311247E+00 0.5283613E+00 0.9137703E+00 0.4413903E+01 0.1877876E-01 0.1852325E+00 -0.2383747E+00 -0.5314221E-01
165 1.802994 -2.804211 -0.578298 0.1531640E+00 0.6409235E+00 0.1330006E+01 0.4714127E+01 0.1169091E-01 0.2327120E+00 -0.3051932E+00 -0.7248115E-01
166 2.963356 -1.990000 0.833915 0.1334255E+00 0.5301525E+00 0.9388679E+00 0.4528391E+01 0.1776138E-01 0.1883895E+00 -0.2442409E+00 -0.5585138E-01
167 -3.009520 -1.999566 -0.840374 0.1620200E+00 0.6406314E+00 0.1422568E+01 0.5179479E+01 0.2739331E-01 0.2450276E+00 -0.3298974E+00 -0.8486975E-01
168 -2.788439 -1.813000 0.566671 0.1318028E+00 0.5521568E+00 0.9626793E+00 0.4260150E+01 0.1333510E-01 0.1900374E+00 -0.2420356E+00 -0.5199821E-01
169 -0.038935 3.218241 -3.218297 0.2490359E+00 0.9005744E+00 0.3324062E+01 0.7542756E+01 0.2720078E-02 0.4331296E+00 -0.6411156E+00 -0.2079860E+00
170 2.775197 0.582134 1.813557 0.1477898E+00 0.6253006E+00 0.1243174E+01 0.4552659E+01 0.1334045E-01 0.2228326E+00 -0.2893401E+00 -0.6650746E-01
171 2.779095 1.822239 0.571675 0.1352804E+00 0.5680041E+00 0.1022223E+01 0.4325005E+01 0.1320389E-01 0.1970266E+00 -0.2520521E+00 -0.5502552E-01
172 -1.976593 0.834387 2.968322 0.1408290E+00 0.5613199E+00 0.1056690E+01 0.4679751E+01 0.2634775E-01 0.2030049E+00 -0.2656798E+00 -0.6267490E-01
173 2.021779 0.865128 -3.023610 0.1107447E+00 0.4646522E+00 0.6771334E+00 0.3787535E+01 0.8427562E-02 0.1507707E+00 -0.1853782E+00 -0.3460760E-01
174 -4.186573 3.872698 -0.800500 0.3299107E+00 -0.1801331E+01 0.6389261E+01 -0.6025787E+01 0.3941635E-03 0.1520463E+00 -0.7544253E+00 -0.6023790E+00
175 3.187985 -3.234829 -0.058623 0.2495747E+00 0.8931372E+00 0.3314026E+01 0.7633011E+01 0.9981439E-03 0.4329115E+00 -0.6425386E+00 -0.2096272E+00
176 0.833410 -2.966202 1.990197 0.1529425E+00 0.6095123E+00 0.1267789E+01 0.4945129E+01 0.3602629E-01 0.2271736E+00 -0.3019691E+00 -0.7479552E-01
177 3.192683 3.223170 0.061073 0.2495379E+00 0.8979776E+00 0.3326913E+01 0.7590003E+01 0.1584406E-02 0.4336484E+00 -0.6428025E+00 -0.2091540E+00
178 -2.784488 -0.581318 1.814087 0.1502883E+00 0.6338245E+00 0.1283428E+01 0.4618694E+01 0.1373622E-01 0.2276142E+00 -0.2967722E+00 -0.6915803E-01
179 -3.210107 -0.057879 3.195856 0.2508683E+00 0.9003501E+00 0.3361921E+01 0.7637386E+01 0.1364515E-02 0.4365717E+00 -0.6480560E+00 -0.2114842E+00
180 -0.833841 -2.027102 -3.023680 0.1558074E+00 0.6139303E+00 0.1303470E+01 0.5063770E+01 0.2044091E-01 0.2318552E+00 -0.3102277E+00 -0.7837257E-01
181 -0.367691 -0.356923 -0.398924 0.2043393E+00 0.7433481E+00 0.2418520E+01 0.6571644E+01 0.5297605E-02 0.3274338E+00 -0.4690306E+00 -0.1415968E+00
182 0.072785 -3.244420 -3.203708 0.2491697E+00 0.8956058E+00 0.3312767E+01 0.7591396E+01 0.1588740E-02 0.4325551E+00 -0.6412087E+00 -0.2086536E+00
183 -0.068464 -3.193591 3.203311 0.2499519E+00 0.8988777E+00 0.3337885E+01 0.7603379E+01 0.1457576E-02 0.4345841E+00 -0.6444488E+00 -0.2098647E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
70 2.379657 0.004556 -0.034977 0.4087843E-02 0.1666739E-01 0.1340878E-03 0.4320850E+00 -0.2689470E+00 0.3077970E-02 -0.1989093E-02 0.1088877E-02
72 -1.816012 1.825987 1.843919 0.1266112E-01 0.5940627E-01 0.1384297E-02 0.7978125E+00 -0.6614006E+00 0.1187584E-01 -0.8900112E-02 0.2975728E-02
74 -1.121049 1.086790 -1.171027 0.5009987E-02 0.2066069E-01 0.1543440E-03 0.4892484E+00 -0.2357406E+00 0.3864624E-02 -0.2564075E-02 0.1300549E-02
75 0.058624 2.334688 -0.031320 0.4652367E-02 0.1972192E-01 0.1817121E-03 0.4530233E+00 -0.3997135E+00 0.3659258E-02 -0.2388034E-02 0.1271223E-02
80 0.012329 -0.008283 -2.449151 0.3991894E-02 0.1603808E-01 0.1345095E-03 0.4316109E+00 -0.1677819E+00 0.2961439E-02 -0.1913358E-02 0.1048081E-02
82 -0.041150 0.049560 2.320161 0.4275772E-02 0.1758210E-01 0.1373619E-03 0.4414689E+00 -0.2797585E+00 0.3253764E-02 -0.2112004E-02 0.1141760E-02
90 1.086877 1.107329 1.110677 0.4850464E-02 0.1990290E-01 0.1449526E-03 0.4812111E+00 -0.1716840E+00 0.3716213E-02 -0.2456700E-02 0.1259513E-02
97 -2.388257 -0.038422 -0.061241 0.4268486E-02 0.1781692E-01 0.1544846E-03 0.4344138E+00 -0.3569368E+00 0.3291983E-02 -0.2129736E-02 0.1162247E-02
110 1.801219 -1.805422 1.813893 0.1225140E-01 0.5607867E-01 0.1187469E-02 0.8000648E+00 -0.5807521E+00 0.1121588E-01 -0.8412103E-02 0.2803782E-02
121 -1.110014 -1.080100 1.105567 0.4820857E-02 0.1977497E-01 0.1426183E-03 0.4794070E+00 -0.1381883E+00 0.3690839E-02 -0.2437936E-02 0.1252903E-02
124 1.139988 -1.101901 -1.132903 0.4727484E-02 0.1884976E-01 0.1295864E-03 0.4868077E+00 -0.7178867E-01 0.3523968E-02 -0.2335497E-02 0.1188471E-02
142 -0.016418 -2.331276 -0.002227 0.4342138E-02 0.1803328E-01 0.1519817E-03 0.4416157E+00 -0.3280468E+00 0.3337371E-02 -0.2166422E-02 0.1170949E-02
144 1.874555 1.834123 -1.872054 0.1182880E-01 0.5154791E-01 0.1075881E-02 0.8209251E+00 -0.6736977E+00 0.1035452E-01 -0.7822073E-02 0.2532452E-02
156 -1.857080 -1.842105 -1.866519 0.1184293E-01 0.5154644E-01 0.1061926E-02 0.8225829E+00 -0.6791277E+00 0.1035779E-01 -0.7828972E-02 0.2528819E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 149 1 13 2.483561 2.484585 29
2 145 1 24 1.950909 1.951283 23
3 147 1 26 1.907391 1.907775 23
4 162 1 33 1.947165 1.947821 27
5 176 1 39 1.914345 1.914901 23
6 183 1 41 1.728536 1.728538 20
7 138 2 14 2.486265 2.487209 29
8 148 2 21 1.885219 1.885508 23
9 146 2 28 1.968162 1.968533 23
10 180 2 36 1.908138 1.908649 23
11 157 2 37 1.981419 1.982102 24
12 182 2 42 1.729816 1.729821 21
13 88 3 15 2.458559 2.459619 29
14 93 3 23 1.884805 1.885113 23
15 158 3 25 2.023388 2.023707 25
16 98 3 34 1.876616 1.877055 23
17 104 3 40 1.970347 1.971018 23
18 169 3 43 1.729864 1.729868 20
19 61 4 16 2.509625 2.510552 29
20 92 4 22 1.911784 1.912166 23
21 105 4 27 1.904356 1.904731 23
22 141 4 35 1.942155 1.942775 23
23 159 4 38 1.962839 1.963202 24
24 143 4 44 1.727131 1.727133 21
25 163 5 13 2.522689 2.523589 29
26 108 5 18 1.880953 1.881220 23
27 165 5 28 1.904321 1.904695 23
28 166 5 29 1.968410 1.969039 23
29 164 5 39 1.974650 1.975303 23
30 175 5 45 1.729241 1.729245 20
31 127 6 15 2.477600 2.478637 29
32 171 6 20 1.952654 1.953077 24
33 128 6 27 1.971956 1.972369 25
34 115 6 31 1.888705 1.889189 23
35 106 6 40 1.919508 1.920093 23
36 177 6 46 1.729203 1.729208 22
37 57 7 16 2.347069 2.348083 27
38 58 7 19 1.844779 1.845286 23
39 76 7 25 1.866594 1.867159 24
40 56 7 32 1.938750 1.939552 24
41 117 7 38 1.926390 1.927153 23
42 116 7 47 1.871811 1.873247 23
43 67 8 14 2.480925 2.481952 29
44 168 8 17 1.963113 1.963516 23
45 69 8 26 1.962487 1.962898 25
46 167 8 30 1.892713 1.893206 23
47 65 8 37 1.913115 1.913731 25
48 137 8 48 1.729275 1.729277 21
49 120 9 14 2.489866 2.491200 29
50 154 9 19 2.064844 2.065009 25
51 140 9 23 2.003839 2.004112 25
52 63 9 30 2.012300 2.012780 25
53 78 9 36 1.991695 1.992133 25
54 153 9 49 1.763238 1.763248 22
55 139 10 16 2.499768 2.500732 29
56 178 10 17 1.911421 1.911814 23
57 122 10 24 1.913921 1.914353 25
58 155 10 32 1.951228 1.951690 24
59 172 10 35 1.947102 1.947749 25
60 179 10 50 1.727153 1.727155 20
61 131 11 13 2.465309 2.466404 29
62 170 11 20 1.917437 1.917835 23
63 126 11 22 1.951821 1.952236 25
64 130 11 29 1.920114 1.920746 27
65 151 11 33 1.939049 1.939702 26
66 133 11 51 1.727808 1.727813 23
67 125 12 15 2.515971 2.517246 29
68 129 12 18 2.002058 2.002330 26
69 152 12 21 2.007667 2.007935 25
70 134 12 31 2.021131 2.021529 25
71 173 12 34 2.034045 2.034443 24
72 132 12 52 1.763541 1.763545 24
73 160 13 53 1.555611 1.555623 21
74 181 14 53 1.552624 1.552641 21
75 150 15 53 1.553474 1.553498 23
76 83 16 53 1.572833 1.572886 22
77 174 47 54 0.980560 0.980823 19

Timing

Factor
Cpu 61576.99
System 490.32
Elapsed 63528.77


Report data Creative Commons License
This HTML file Creative Commons License