GENERAL INFO

Title: /AsMoW As01Mo06W05O39-2H-iso-19981516
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115709
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo6O39W5
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: -5
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 0.70
System 0.03
Elapsed 2.25

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.06
Elapsed 1.68

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.47
System 0.04
Elapsed 2.07

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.91
System 0.04
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.46
System 0.06
Elapsed 3.17

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -352.7988 eV
Kinetic Energy 408.6386 eV
Coulomb (Steric+OrbInt) Energy -106.7168 eV
XC Energy -364.7680 eV
Solvation -29.4929 eV
Total Bonding Energy -445.1379 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000077641
Orthogonalized Fragments: 0.00039808953079
SCF: 0.00024233875327

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
1.95262334 -2.53272995 1.01783899 3.35610714

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.87255978 8.51938999 -12.85034846 17.71205608 5.32111598 -1.83949630

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.147704 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.943 41.145 224.297 314.384
Internal Energy (kcal.mol-1): 0.889 0.889 132.254 134.032
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 217.835 223.796
G (kJ.mol-1 // kcal.mol-1) -42778.2 // -10224.2

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.111157 -2.650507 2.501194
Mo 0.058305 2.533274 -2.490279
Mo 2.517344 -2.566035 -0.033697
Mo 2.573918 2.538722 -0.071127
Mo -2.706954 -2.495745 -0.091922
Mo -2.500036 0.101292 2.656244
As -0.076389 -0.067506 -0.064595
W -0.110425 2.576821 2.521543
W -2.617484 2.454850 0.129806
W -2.502945 -0.247065 -2.695079
W 2.508371 -0.176877 2.562053
W 2.613366 0.159469 -2.599687
O 0.930459 -1.026331 0.931226
O -1.075275 -1.028259 -1.034632
O 0.956153 0.917043 -1.007151
O -0.976397 0.968633 0.972535
O -3.032080 -1.102871 1.177206
O 3.089149 -1.129197 -1.146560
O -2.969595 1.141612 -1.091317
O 2.985803 1.161438 1.185231
O 1.380272 -1.220492 -3.113898
O 1.111787 1.169275 2.958590
O -1.136499 1.121809 -3.005138
O -1.177135 -1.138610 3.062161
O -1.143526 3.022785 -1.128273
O -1.231113 -2.984633 1.241495
O 1.149945 3.057194 1.136382
O 1.208444 -3.080436 -1.139426
O 3.377148 -1.495895 1.569852
O -3.492859 -1.555659 -1.548773
O 3.455447 1.505286 -1.472930
O -3.436139 1.526586 1.587018
O 1.429295 -1.488383 3.448787
O 1.565946 1.489413 -3.430117
O -1.512218 1.565587 3.453917
O -1.820668 -1.455471 -3.765848
O -1.644874 -3.679230 -1.215405
O -1.508667 3.411190 1.508191
O 1.524742 -3.445904 1.561389
O 1.545767 3.365428 -1.522526
O -0.217211 -3.803462 3.746736
O 3.888621 -0.070808 -3.757781
O -0.217187 3.719256 -3.716392
O 0.228223 3.782783 3.725512
O 3.770779 -3.753359 -0.222391
O 3.770691 3.740646 0.245706
O -3.803883 3.687611 -0.202328
O -3.972016 -3.602121 0.300136
O -3.853038 0.358747 -3.631263
O -3.714834 -0.205044 3.845330
O 3.676858 0.181601 3.798121
H 1.132884 -1.921746 -2.446307
H -0.684529 -3.421807 -1.221018

Total CPs

Type CP Number
3,-3 53
3,+1 41
3,-1 80
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.111157 -2.650507 2.501194 0.1240648E+06
2 0.058305 2.533274 -2.490279 0.1240648E+06
3 2.517344 -2.566035 -0.033697 0.1240648E+06
4 2.573918 2.538722 -0.071127 0.1240649E+06
5 -2.706954 -2.495745 -0.091922 0.1240649E+06
6 -2.500036 0.101292 2.656244 0.1240648E+06
7 -0.076389 -0.067506 -0.064595 0.4276084E+05
8 -0.110425 2.576821 2.521543 0.4361414E+07
9 -2.617484 2.454850 0.129806 0.4361414E+07
10 -2.502945 -0.247065 -2.695079 0.4361414E+07
11 2.508371 -0.176877 2.562053 0.4361414E+07
12 2.613366 0.159469 -2.599687 0.4361414E+07
13 0.930459 -1.026331 0.931226 0.3190261E+03
14 -1.075275 -1.028259 -1.034632 0.3190858E+03
15 0.956153 0.917043 -1.007151 0.3190265E+03
16 -0.976397 0.968633 0.972535 0.3190016E+03
17 -3.032080 -1.102871 1.177206 0.3190129E+03
18 3.089149 -1.129197 -1.146560 0.3189396E+03
19 -2.969595 1.141612 -1.091317 0.3190014E+03
20 2.985803 1.161438 1.185231 0.3189522E+03
21 1.380272 -1.220492 -3.113898 0.3187189E+03
22 1.111787 1.169275 2.958590 0.3188835E+03
23 -1.136499 1.121809 -3.005138 0.3189124E+03
24 -1.177135 -1.138610 3.062161 0.3190672E+03
25 -1.143526 3.022785 -1.128273 0.3189777E+03
26 -1.231113 -2.984633 1.241495 0.3190389E+03
27 1.149945 3.057194 1.136382 0.3189395E+03
28 1.208444 -3.080436 -1.139426 0.3192954E+03
29 3.377148 -1.495895 1.569852 0.3190492E+03
30 -3.492859 -1.555659 -1.548773 0.3190128E+03
31 3.455447 1.505286 -1.472930 0.3190250E+03
32 -3.436139 1.526586 1.587018 0.3190165E+03
33 1.429295 -1.488383 3.448787 0.3190102E+03
34 1.565946 1.489413 -3.430117 0.3190321E+03
35 -1.512218 1.565587 3.453917 0.3190221E+03
36 -1.820668 -1.455471 -3.765848 0.3193031E+03
37 -1.644874 -3.679230 -1.215405 0.3188210E+03
38 -1.508667 3.411190 1.508191 0.3189746E+03
39 1.524742 -3.445904 1.561389 0.3191060E+03
40 1.545767 3.365428 -1.522526 0.3190911E+03
41 -0.217211 -3.803462 3.746736 0.3194661E+03
42 3.888621 -0.070808 -3.757781 0.3193231E+03
43 -0.217187 3.719256 -3.716392 0.3194748E+03
44 0.228223 3.782783 3.725512 0.3193288E+03
45 3.770779 -3.753359 -0.222391 0.3194295E+03
46 3.770691 3.740646 0.245706 0.3194769E+03
47 -3.803883 3.687611 -0.202328 0.3193066E+03
48 -3.972016 -3.602121 0.300136 0.3194821E+03
49 -3.853038 0.358747 -3.631263 0.3192772E+03
50 -3.714834 -0.205044 3.845330 0.3194696E+03
51 3.676858 0.181601 3.798121 0.3193241E+03
52 1.132884 -1.921746 -2.446307 0.4371331E+00
53 -0.684529 -3.421807 -1.221018 0.4454110E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.668064 0.503927 -0.534473 0.1018110E-01 0.3884365E-01 0.1336109E-02 0.8484337E+00 -0.1583681E+01 0.7847120E-02 -0.5983327E-02 0.1863793E-02
56 -2.173552 1.056515 1.437363 0.2646785E-01 0.1028569E+00 0.1346524E-01 0.1574869E+01 -0.2850908E+01 0.2389224E-01 -0.2207025E-01 0.1821987E-02
57 -0.650988 -1.679862 0.520672 0.8557967E-02 0.3248002E-01 0.9011645E-03 0.7596518E+00 -0.1530402E+01 0.6441400E-02 -0.4762794E-02 0.1678606E-02
65 -1.704840 -0.529382 0.541275 0.9075179E-02 0.3452098E-01 0.1033879E-02 0.7881739E+00 -0.1552802E+01 0.6887185E-02 -0.5144126E-02 0.1743059E-02
66 -2.902944 -0.283683 -0.277284 0.5706943E-02 0.2386634E-01 0.4866328E-03 0.5262190E+00 -0.1448898E+01 0.4501012E-02 -0.3035438E-02 0.1465573E-02
70 -2.263645 -1.344820 -1.182526 0.2941714E-01 0.1227191E+00 0.2181522E-01 0.1574111E+01 -0.7211703E+01 0.2850207E-01 -0.2632437E-01 0.2177698E-02
71 -1.280651 2.163662 1.176537 0.2897614E-01 0.1177409E+00 0.1994502E-01 0.1599878E+01 -0.6393331E+01 0.2747227E-01 -0.2550932E-01 0.1962948E-02
72 -2.907990 0.209890 0.255146 0.6100218E-02 0.2545001E-01 0.7112036E-03 0.5514432E+00 -0.2533527E+01 0.4826429E-02 -0.3290354E-02 0.1536075E-02
73 -1.310708 1.151657 2.191425 0.2627935E-01 0.1039588E+00 0.1506501E-01 0.1539724E+01 -0.4682383E+01 0.2399596E-01 -0.2200223E-01 0.1993739E-02
75 -1.798253 -1.716624 1.805345 0.1200178E-01 0.5941060E-01 0.2364571E-02 0.7297242E+00 -0.1257033E+01 0.1170816E-01 -0.8563663E-02 0.3144494E-02
76 0.020628 -2.961153 0.077400 0.4438300E-02 0.1754949E-01 0.3427569E-03 0.4706627E+00 -0.2651801E+01 0.3269077E-02 -0.2150782E-02 0.1118295E-02
86 -1.724195 1.722898 -1.732374 0.1160713E-01 0.5666786E-01 0.2170468E-02 0.7235764E+00 -0.1275014E+01 0.1115312E-01 -0.8139282E-02 0.3013841E-02
88 -0.326445 -1.134155 -2.737558 0.3572120E-02 0.1416580E-01 0.1515771E-03 0.4060524E+00 -0.1352561E+01 0.2600636E-02 -0.1659822E-02 0.9408144E-03
93 0.220128 2.949887 -0.208785 0.5620746E-02 0.2362303E-01 0.5868706E-03 0.5183234E+00 -0.2113103E+01 0.4447354E-02 -0.2988950E-02 0.1458404E-02
94 -0.548807 1.644726 -0.549037 0.8719990E-02 0.3367928E-01 0.8974810E-03 0.7558641E+00 -0.1434698E+01 0.6673919E-02 -0.4928019E-02 0.1745900E-02
96 -0.251711 -0.539457 -3.004907 0.3236466E-02 0.1260879E-01 0.1276882E-03 0.3870124E+00 -0.1293021E+01 0.2304788E-02 -0.1457379E-02 0.8474092E-03
97 -0.550533 -0.567405 1.682417 0.8031758E-02 0.3128052E-01 0.7771850E-03 0.7096162E+00 -0.1438761E+01 0.6138302E-02 -0.4456474E-02 0.1681828E-02
98 -0.580236 0.493685 -1.674720 0.9459176E-02 0.3658704E-01 0.1141336E-02 0.7968467E+00 -0.1528378E+01 0.7312601E-02 -0.5478442E-02 0.1834159E-02
102 0.514277 0.465948 1.638227 0.8454672E-02 0.3352911E-01 0.8686947E-03 0.7211392E+00 -0.1411721E+01 0.6595650E-02 -0.4809022E-02 0.1786628E-02
109 -0.180166 2.960843 0.183043 0.5687985E-02 0.2344642E-01 0.6087319E-03 0.5326812E+00 -0.2519236E+01 0.4428130E-02 -0.2994657E-02 0.1433474E-02
113 1.090230 1.339021 -2.197966 0.2738240E-01 0.1094145E+00 0.1594521E-01 0.1566718E+01 -0.3444307E+01 0.2537831E-01 -0.2340301E-01 0.1975303E-02
118 0.529065 1.684353 0.480365 0.7633267E-02 0.2980482E-01 0.6785429E-03 0.6841911E+00 -0.1399220E+01 0.5817145E-02 -0.4183085E-02 0.1634061E-02
123 0.335584 -1.603185 -1.666449 0.6036889E-02 0.2364781E-01 0.5715867E-03 0.5832358E+00 -0.1924624E+01 0.4515979E-02 -0.3120005E-02 0.1395974E-02
124 0.403746 -1.766623 -0.695293 0.7453379E-02 0.2859678E-01 0.7961461E-03 0.6853062E+00 -0.1773478E+01 0.5582695E-02 -0.4016195E-02 0.1566501E-02
125 -0.234973 -2.368188 -1.097227 0.7421058E-02 0.2901759E-01 0.8113251E-03 0.6704941E+00 -0.1723112E+01 0.5646936E-02 -0.4039475E-02 0.1607461E-02
126 0.129986 -0.158435 2.947608 0.5425061E-02 0.2231317E-01 0.5452960E-03 0.5172806E+00 -0.2398158E+01 0.4199786E-02 -0.2821278E-02 0.1378507E-02
130 1.682874 -0.564165 -0.553400 0.8188853E-02 0.3194518E-01 0.7872899E-03 0.7176505E+00 -0.1408796E+01 0.6279425E-02 -0.4572554E-02 0.1706870E-02
133 0.480380 -0.789819 -1.776369 0.5937546E-02 0.2337875E-01 0.5188612E-03 0.5738568E+00 -0.1715550E+01 0.4455460E-02 -0.3066234E-02 0.1389227E-02
134 1.653192 0.495361 0.516767 0.7763292E-02 0.3036719E-01 0.7165355E-03 0.6906930E+00 -0.1416648E+01 0.5935132E-02 -0.4278466E-02 0.1656665E-02
138 1.391449 -2.222050 1.016194 0.2618148E-01 0.1027139E+00 0.1340723E-01 0.1548725E+01 -0.2847096E+01 0.2374712E-01 -0.2181578E-01 0.1931340E-02
143 1.073051 -1.358016 2.158647 0.2617592E-01 0.1036246E+00 0.1470071E-01 0.1534571E+01 -0.4099641E+01 0.2389658E-01 -0.2188699E-01 0.2009581E-02
146 1.409595 2.109433 -1.048656 0.2634394E-01 0.1042304E+00 0.1430690E-01 0.1542008E+01 -0.3341491E+01 0.2406858E-01 -0.2207955E-01 0.1989030E-02
149 1.888749 -1.795121 -1.740661 0.1369242E-01 0.6370036E-01 0.3086173E-02 0.8477575E+00 -0.1394626E+01 0.1286683E-01 -0.9808568E-02 0.3058261E-02
150 1.945943 -2.011475 1.991049 0.1191620E-01 0.5478278E-01 0.1627956E-02 0.7819858E+00 -0.1050679E+01 0.1091544E-01 -0.8135178E-02 0.2780259E-02
155 1.729458 1.783960 1.726902 0.1234723E-01 0.6193602E-01 0.2559703E-02 0.7338699E+00 -0.1252422E+01 0.1221654E-01 -0.8949083E-02 0.3267461E-02
161 2.029554 1.978072 -1.998792 0.1205958E-01 0.5662251E-01 0.1778101E-02 0.7718108E+00 -0.1095828E+01 0.1125800E-01 -0.8360365E-02 0.2897632E-02
164 2.144862 -1.449229 1.006981 0.2596644E-01 0.1008858E+00 0.1245025E-01 0.1555263E+01 -0.2514672E+01 0.2335197E-01 -0.2148249E-01 0.1869488E-02
170 2.962763 0.158246 -0.125829 0.5246221E-02 0.2170722E-01 0.5446479E-03 0.5028285E+00 -0.3203762E+01 0.4072662E-02 -0.2718519E-02 0.1354143E-02
171 2.955303 -0.159772 0.188004 0.5226153E-02 0.2146544E-01 0.5182804E-03 0.5052546E+00 -0.2721266E+01 0.4029469E-02 -0.2692579E-02 0.1336890E-02
175 2.166407 1.340434 -1.075019 0.2530242E-01 0.1000284E+00 0.1338213E-01 0.1502310E+01 -0.3659824E+01 0.2293281E-01 -0.2085852E-01 0.2074296E-02
185 -1.977343 1.964557 2.000117 0.1232985E-01 0.5725354E-01 0.1653352E-02 0.7920281E+00 -0.1006205E+01 0.1143169E-01 -0.8549996E-02 0.2881694E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.917282 0.065365 0.097544 0.6143686E-02 0.2466264E-01 0.8770503E-03 0.5758225E+00 0.1585395E+01 0.4702160E-02 -0.3238661E-02 0.1463499E-02
58 -3.258558 3.121069 -0.049158 0.2403686E+00 0.8881830E+00 0.3130634E+01 0.7209527E+01 0.8724414E-02 0.4148380E+00 -0.6076302E+00 -0.1927922E+00
59 -3.382784 -3.087448 0.116562 0.2339390E+00 0.8568932E+00 0.2940306E+01 0.7142620E+01 0.3161458E-03 0.3978348E+00 -0.5814463E+00 -0.1836115E+00
61 -3.100570 -1.988269 -0.865664 0.1483625E+00 0.5751139E+00 0.1143175E+01 0.4981954E+01 0.8086447E-01 0.2152353E+00 -0.2866920E+00 -0.7145679E-01
62 -3.036930 1.951579 0.907902 0.1552126E+00 0.5999008E+00 0.1275967E+01 0.5149265E+01 0.4533100E-01 0.2286938E+00 -0.3074124E+00 -0.7871862E-01
63 -2.972613 0.848979 2.078068 0.1136048E+00 0.4467014E+00 0.6401827E+00 0.4110774E+01 0.3892344E-01 0.1509623E+00 -0.1902492E+00 -0.3928690E-01
64 -3.010230 -0.936244 -2.075098 0.1232727E+00 0.4741579E+00 0.7734639E+00 0.4437468E+01 0.2777264E-01 0.1666955E+00 -0.2148515E+00 -0.4815603E-01
67 -2.856581 -1.759546 0.584506 0.1411514E+00 0.5867990E+00 0.1086521E+01 0.4493650E+01 0.2445882E-01 0.2076694E+00 -0.2686390E+00 -0.6096964E-01
68 -2.763082 -0.531470 1.872829 0.1200231E+00 0.4923079E+00 0.7585260E+00 0.4087752E+01 0.7294854E-02 0.1659027E+00 -0.2087284E+00 -0.4282570E-01
69 -1.710276 0.526194 1.779628 0.4145751E-01 0.1701125E+00 0.6804417E-01 0.2011634E+01 0.9315287E-02 0.4261059E-01 -0.4269305E-01 -0.8246527E-04
74 -2.736311 0.481114 -1.846579 0.7853142E-01 0.3336845E+00 0.3105750E+00 0.2974058E+01 0.7233572E-02 0.9696398E-01 -0.1105068E+00 -0.1354284E-01
77 -2.132971 -0.899922 -3.271364 0.2338710E+00 0.9000217E+00 0.3044392E+01 0.6797053E+01 0.1922335E-01 0.4048993E+00 -0.5847931E+00 -0.1798938E+00
79 -1.752884 -0.618780 -1.820402 0.5483654E-01 0.2204843E+00 0.1284128E+00 0.2473729E+01 0.1612873E-01 0.5947316E-01 -0.6382524E-01 -0.4352076E-02
80 -1.796249 -0.560334 2.850429 0.1621834E+00 0.6772294E+00 0.1471510E+01 0.4907815E+01 0.4121986E-01 0.2513597E+00 -0.3334122E+00 -0.8205240E-01
81 -1.774923 0.479563 -2.842507 0.1328052E+00 0.5489570E+00 0.9720301E+00 0.4339435E+01 0.1575459E-01 0.1907496E+00 -0.2442600E+00 -0.5351039E-01
82 -2.120054 -3.101874 -0.673789 0.1366988E+00 0.5005167E+00 0.9220299E+00 0.4994239E+01 0.1287812E+00 0.1875736E+00 -0.2500181E+00 -0.6244444E-01
83 -1.968014 0.876207 3.056166 0.1363273E+00 0.5307745E+00 0.9508864E+00 0.4688218E+01 0.5578864E-01 0.1921452E+00 -0.2515967E+00 -0.5945156E-01
89 -1.928035 -2.734708 0.605201 0.1012721E+00 0.4128734E+00 0.5185977E+00 0.3672369E+01 0.1811732E-01 0.1319882E+00 -0.1607581E+00 -0.2876986E-01
90 -1.855690 -1.725119 -0.547377 0.4558276E-01 0.1859120E+00 0.8497648E-01 0.2155956E+01 0.2554399E-01 0.4768610E-01 -0.4889419E-01 -0.1208090E-02
91 0.250523 -1.208819 -1.924670 0.6460887E-02 0.2572035E-01 0.1008497E-02 0.6004680E+00 0.5128482E+00 0.4930235E-02 -0.3430383E-02 0.1499852E-02
92 -1.832705 2.741677 -0.533376 0.1146521E+00 0.4741940E+00 0.7011569E+00 0.3932125E+01 0.1230166E-01 0.1567236E+00 -0.1948987E+00 -0.3817509E-01
95 -2.017283 2.944994 0.857085 0.1208134E+00 0.4794640E+00 0.7492973E+00 0.4243418E+01 0.1741526E-01 0.1646843E+00 -0.2095025E+00 -0.4481826E-01
99 -0.023102 -3.300744 -1.184572 0.2478563E-01 0.8247098E-01 0.2535002E-01 0.1760537E+01 0.1036227E-01 0.1979488E-01 -0.1897202E-01 0.8228637E-03
100 -0.899903 -3.477324 -1.218262 0.3224585E+00 -0.1677323E+01 0.5834112E+01 -0.6229495E+01 0.3637904E-02 0.1558159E+00 -0.7309626E+00 -0.5751467E+00
101 -1.759056 1.678349 0.541909 0.5024923E-01 0.2023139E+00 0.1023611E+00 0.2330611E+01 0.1524685E-01 0.5336544E-01 -0.5615241E-01 -0.2786970E-02
104 -0.854301 2.028243 2.999663 0.1355301E+00 0.5349259E+00 0.9646632E+00 0.4606584E+01 0.3428463E-01 0.1918285E+00 -0.2499256E+00 -0.5809705E-01
106 -0.227314 -1.295530 -3.383501 0.4493736E-02 0.1719466E-01 0.5271950E-03 0.4904168E+00 0.1555230E+00 0.3217134E-02 -0.2135601E-02 0.1081532E-02
107 -0.559855 -1.851214 2.780937 0.9743760E-01 0.3988499E+00 0.4791377E+00 0.3564632E+01 0.1204211E-01 0.1257147E+00 -0.1517169E+00 -0.2600222E-01
108 -0.581510 2.772423 -1.766056 0.1529434E+00 0.6365157E+00 0.1291681E+01 0.4735385E+01 0.2740077E-01 0.2316754E+00 -0.3042219E+00 -0.7254649E-01
110 -0.855885 3.003618 1.970392 0.1528401E+00 0.6001418E+00 0.1243835E+01 0.5016738E+01 0.4485508E-01 0.2254717E+00 -0.3009080E+00 -0.7543628E-01
111 0.496212 1.690011 -1.717222 0.4793696E-01 0.1962014E+00 0.9578302E-01 0.2221751E+01 0.1299148E-01 0.5086317E-01 -0.5267599E-01 -0.1812823E-02
112 -0.012350 2.960376 0.019181 0.5736827E-02 0.2294954E-01 0.7585392E-03 0.5520250E+00 0.2001589E+01 0.4352786E-02 -0.2968188E-02 0.1384598E-02
115 -0.563597 -0.527749 -0.532382 0.1888565E+00 0.5079609E+00 0.1363928E+01 0.8433404E+01 0.2360891E-01 0.2631535E+00 -0.3993167E+00 -0.1361632E+00
116 -0.509805 0.431107 0.433763 0.1769691E+00 0.4637720E+00 0.1168280E+01 0.8288409E+01 0.5689146E-02 0.2374592E+00 -0.3589753E+00 -0.1215162E+00
117 -0.604520 -2.805214 1.832330 0.1566144E+00 0.6518466E+00 0.1362742E+01 0.4810465E+01 0.4014232E-01 0.2392947E+00 -0.3156277E+00 -0.7633300E-01
119 -0.533788 1.736065 1.710225 0.4681636E-01 0.1882194E+00 0.8631141E-01 0.2226442E+01 0.3030395E-01 0.4883073E-01 -0.5060660E-01 -0.1775870E-02
120 -0.573185 1.782851 -2.745625 0.1377482E+00 0.5899823E+00 0.1058859E+01 0.4291255E+01 0.2387316E-01 0.2038206E+00 -0.2601455E+00 -0.5632499E-01
122 0.114382 -2.014769 -1.052442 0.8225669E-02 0.3150744E-01 0.1654052E-02 0.7330812E+00 0.4868746E+00 0.6213637E-02 -0.4550413E-02 0.1663224E-02
127 -0.087026 3.166834 -3.146116 0.2329043E+00 0.8484432E+00 0.2898239E+01 0.7160657E+01 0.4576558E-03 0.3945493E+00 -0.5769879E+00 -0.1824385E+00
128 0.071962 3.228897 3.172681 0.2438949E+00 0.8937608E+00 0.3213057E+01 0.7340569E+01 0.4370150E-02 0.4223231E+00 -0.6212061E+00 -0.1988830E+00
129 0.848336 1.972361 -2.962815 0.1011783E+00 0.3930174E+00 0.4907308E+00 0.3851949E+01 0.3164388E-01 0.1285814E+00 -0.1589084E+00 -0.3032701E-01
131 0.406799 -0.529666 0.415347 0.1812660E+00 0.4811739E+00 0.1249715E+01 0.8314543E+01 0.4082921E-02 0.2468932E+00 -0.3734930E+00 -0.1265997E+00
135 0.419838 0.405720 -0.519765 0.1813030E+00 0.4822482E+00 0.1249866E+01 0.8298840E+01 0.1796221E-02 0.2471289E+00 -0.3736958E+00 -0.1265669E+00
136 0.540816 1.822412 2.738576 0.1494510E+00 0.6290227E+00 0.1265456E+01 0.4610822E+01 0.1125849E-01 0.2256834E+00 -0.2941112E+00 -0.6842776E-01
137 0.861507 -3.053012 1.992435 0.1601347E+00 0.6175259E+00 0.1339524E+01 0.5269473E+01 0.7859544E-01 0.2385058E+00 -0.3226301E+00 -0.8412433E-01
139 0.802986 -2.024306 2.980380 0.1181993E+00 0.4584611E+00 0.6924242E+00 0.4278930E+01 0.3457491E-01 0.1581486E+00 -0.2016820E+00 -0.4353337E-01
140 0.508658 -1.803947 1.684396 0.4395531E-01 0.1824382E+00 0.7931450E-01 0.2067836E+01 0.1255073E-01 0.4612523E-01 -0.4664089E-01 -0.5156642E-03
141 0.844209 2.950886 -1.968609 0.1296245E+00 0.5052269E+00 0.8529993E+00 0.4528332E+01 0.5491189E-01 0.1795310E+00 -0.2327552E+00 -0.5322424E-01
142 0.560968 2.815891 1.780478 0.1424133E+00 0.5944631E+00 0.1136212E+01 0.4502006E+01 0.1227178E-01 0.2105887E+00 -0.2725616E+00 -0.6197292E-01
147 1.748019 0.526008 -1.768640 0.4414807E-01 0.1760689E+00 0.7424249E-01 0.2158325E+01 0.2636780E-01 0.4517872E-01 -0.4634022E-01 -0.1161504E-02
148 1.187167 -2.298842 -1.992600 0.3981862E-01 0.1164877E+00 0.6527689E-01 0.2746692E+01 0.1872049E-01 0.3274612E-01 -0.3637031E-01 -0.3624185E-02
151 2.802878 -1.802518 -0.623784 0.1442681E+00 0.5936403E+00 0.1132646E+01 0.4606528E+01 0.1744784E-01 0.2128826E+00 -0.2773551E+00 -0.6447250E-01
152 1.188999 -1.763425 -2.594372 0.3143870E+00 -0.1597516E+01 0.5507680E+01 -0.6270118E+01 0.4020570E-02 0.1511062E+00 -0.7015914E+00 -0.5504852E+00
153 1.692404 -1.762994 0.440367 0.4326973E-01 0.1756847E+00 0.7509346E-01 0.2091798E+01 0.1659474E-01 0.4459315E-01 -0.4526512E-01 -0.6719759E-03
154 1.818330 2.793669 0.567709 0.1324922E+00 0.5568199E+00 0.9599877E+00 0.4261366E+01 0.1373050E-01 0.1916705E+00 -0.2441361E+00 -0.5246555E-01
156 1.763131 0.536404 2.757027 0.1263974E+00 0.5345614E+00 0.8840323E+00 0.4103734E+01 0.1327489E-01 0.1804977E+00 -0.2273550E+00 -0.4685730E-01
157 2.744778 0.533475 1.827683 0.1269385E+00 0.5289514E+00 0.8824131E+00 0.4176888E+01 0.1557882E-01 0.1802157E+00 -0.2281935E+00 -0.4797782E-01
158 2.043052 0.869357 -3.026962 0.1656942E+00 0.6469297E+00 0.1480555E+01 0.5324371E+01 0.5881970E-01 0.2513422E+00 -0.3409520E+00 -0.8960977E-01
159 1.814414 -2.834492 -0.618320 0.1992095E+00 0.7618316E+00 0.2135764E+01 0.6146168E+01 0.5958348E-02 0.3220696E+00 -0.4536813E+00 -0.1316117E+00
160 1.988722 -3.005591 0.804927 0.9774447E-01 0.3759195E+00 0.4560494E+00 0.3801940E+01 0.2123026E-01 0.1222042E+00 -0.1504286E+00 -0.2822435E-01
162 1.731751 1.698098 -0.531509 0.3722386E-01 0.1522491E+00 0.5232362E-01 0.1878282E+01 0.1750459E-01 0.3729013E-01 -0.3651799E-01 0.7721441E-03
163 2.018081 2.954898 -0.834997 0.1293330E+00 0.5025081E+00 0.8463004E+00 0.4535786E+01 0.4598799E-01 0.1787209E+00 -0.2318148E+00 -0.5309387E-01
166 2.772863 1.806423 0.593380 0.1420935E+00 0.5996757E+00 0.1118034E+01 0.4446178E+01 0.2429188E-01 0.2110403E+00 -0.2721617E+00 -0.6112139E-01
167 1.683267 -0.589423 1.709758 0.4391974E-01 0.1750378E+00 0.7312840E-01 0.2152357E+01 0.2643994E-01 0.4487063E-01 -0.4598180E-01 -0.1111175E-02
168 1.921992 -0.875306 3.017511 0.1531317E+00 0.5982912E+00 0.1248844E+01 0.5048269E+01 0.4591719E-01 0.2255625E+00 -0.3015521E+00 -0.7598968E-01
169 1.958520 -0.585273 -2.841464 0.1525738E+00 0.5878814E+00 0.1238716E+01 0.5106499E+01 0.1133247E+00 0.2230642E+00 -0.2991581E+00 -0.7609386E-01
172 3.140299 0.016335 3.230493 0.2433299E+00 0.8890730E+00 0.3191484E+01 0.7350804E+01 0.3977645E-02 0.4204872E+00 -0.6187062E+00 -0.1982190E+00
173 3.045044 0.871965 -1.988289 0.1410307E+00 0.5652985E+00 0.1068850E+01 0.4657911E+01 0.3223173E-01 0.2039293E+00 -0.2665341E+00 -0.6260472E-01
174 2.959748 0.019865 0.011905 0.5267415E-02 0.2118290E-01 0.6201207E-03 0.5187486E+00 0.3294797E+01 0.3988342E-02 -0.2680959E-02 0.1307384E-02
176 3.186899 -3.201311 -0.132947 0.2278484E+00 0.8277093E+00 0.2756133E+01 0.7076395E+01 0.9953249E-02 0.3820015E+00 -0.5570756E+00 -0.1750741E+00
177 2.948378 -1.994905 0.807037 0.8958618E-01 0.3544561E+00 0.3824268E+00 0.3487003E+01 0.3379147E-02 0.1105756E+00 -0.1325372E+00 -0.2196156E-01
178 3.018158 1.980915 -0.811735 0.1314607E+00 0.5182779E+00 0.8899731E+00 0.4519015E+01 0.4494979E-01 0.1839674E+00 -0.2383653E+00 -0.5439790E-01
179 3.213884 3.181408 0.097364 0.2346071E+00 0.8369280E+00 0.2897959E+01 0.7347853E+01 0.2530368E-02 0.3957223E+00 -0.5822126E+00 -0.1864903E+00
180 2.958625 -0.881811 2.019805 0.1749264E+00 0.6820125E+00 0.1660491E+01 0.5528152E+01 0.5410519E-01 0.2707633E+00 -0.3710234E+00 -0.1002601E+00
181 2.847486 -0.524893 -1.826617 0.1211075E+00 0.4946966E+00 0.7774520E+00 0.4129453E+01 0.1969825E-01 0.1675672E+00 -0.2114603E+00 -0.4389305E-01
182 -3.233105 0.079979 -3.199802 0.2353333E+00 0.8750745E+00 0.3012196E+01 0.7063833E+01 0.2205493E-01 0.4034033E+00 -0.5880379E+00 -0.1846346E+00
183 -3.149770 -0.061543 3.291591 0.2334121E+00 0.8398403E+00 0.2884347E+01 0.7260313E+01 0.3552889E-02 0.3940360E+00 -0.5781120E+00 -0.1840759E+00
184 -2.791826 1.746758 -0.526301 0.1882216E+00 0.7736924E+00 0.2028468E+01 0.5505885E+01 0.1738523E-01 0.3064430E+00 -0.4194628E+00 -0.1130199E+00
186 -0.063644 -3.266145 3.167178 0.2323910E+00 0.8422624E+00 0.2872007E+01 0.7186728E+01 0.3296317E-02 0.3925900E+00 -0.5746144E+00 -0.1820244E+00
187 3.303004 0.035258 -3.226027 0.2435623E+00 0.8891699E+00 0.3193503E+01 0.7361708E+01 0.2740725E-02 0.4209370E+00 -0.6195816E+00 -0.1986445E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.139382 -1.110750 1.165465 0.5077960E-02 0.1965633E-01 0.1416614E-03 0.5259279E+00 -0.1707129E+00 0.3706797E-02 -0.2499512E-02 0.1207285E-02
78 -2.318382 -0.025027 0.024927 0.5192667E-02 0.2126549E-01 0.2164982E-03 0.5045706E+00 -0.4464230E+00 0.3991329E-02 -0.2666286E-02 0.1325043E-02
84 -1.115871 1.125353 -1.134976 0.5510141E-02 0.2132871E-01 0.1640572E-03 0.5553751E+00 -0.2817318E+00 0.4048345E-02 -0.2764512E-02 0.1283833E-02
85 -1.972983 1.959789 1.995742 0.1232985E-01 0.5721273E-01 0.1631570E-02 0.7925925E+00 -0.9936772E+00 0.1142489E-01 -0.8546592E-02 0.2878295E-02
87 0.036319 2.276524 -0.014437 0.4582082E-02 0.1871167E-01 0.1510116E-03 0.4655203E+00 -0.3091501E+00 0.3481556E-02 -0.2285195E-02 0.1196362E-02
103 1.915232 -1.982574 1.956174 0.1191410E-01 0.5460291E-01 0.1486849E-02 0.7843310E+00 -0.9418937E+00 0.1088493E-01 -0.8119139E-02 0.2765795E-02
105 -0.113764 -2.434238 -0.091376 0.3922728E-02 0.1563665E-01 0.1143594E-03 0.4299816E+00 -0.2893704E+00 0.2886252E-02 -0.1863343E-02 0.1022909E-02
114 -0.254324 -0.565274 -2.834209 0.3224287E-02 0.1262795E-01 0.1097677E-03 0.3840048E+00 -0.5767441E+00 0.2306708E-02 -0.1456428E-02 0.8502793E-03
121 1.079611 1.103274 1.038798 0.4652602E-02 0.1833434E-01 0.1233977E-03 0.4873501E+00 -0.2203999E+00 0.3428025E-02 -0.2272465E-02 0.1155560E-02
132 0.004840 -0.061535 2.293930 0.4552757E-02 0.1864922E-01 0.1559915E-03 0.4621077E+00 -0.3464076E+00 0.3467285E-02 -0.2272264E-02 0.1195021E-02
144 1.017222 -1.156785 -1.237841 0.4495579E-02 0.1738649E-01 0.1354442E-03 0.4853377E+00 -0.5152507E+00 0.3249344E-02 -0.2152067E-02 0.1097277E-02
145 2.306899 -0.013450 0.015686 0.4344159E-02 0.1775686E-01 0.1413536E-03 0.4488382E+00 -0.2983412E+00 0.3291559E-02 -0.2143902E-02 0.1147657E-02
165 1.955020 1.906502 -1.925737 0.1203330E-01 0.5596102E-01 0.1431508E-02 0.7781006E+00 -0.8693395E+00 0.1114114E-01 -0.8292027E-02 0.2849114E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 140 1 13 2.402916 2.404763 29
2 107 1 24 2.064029 2.064539 29
3 117 1 26 1.870875 1.871604 26
4 139 1 33 1.996485 1.997382 28
5 137 1 39 1.874597 1.875225 25
6 186 1 41 1.728729 1.728749 23
7 131 2 13 1.710189 1.710203 22
8 115 2 14 1.691683 1.691745 24
9 135 2 15 1.709939 1.709957 25
10 116 2 16 1.720243 1.720252 22
11 111 3 15 2.370232 2.371848 30
12 120 3 23 1.919602 1.920116 27
13 108 3 25 1.881244 1.881831 27
14 129 3 34 2.060564 2.061343 27
15 141 3 40 1.959992 1.960781 26
16 127 3 43 1.727947 1.727968 24
17 119 4 16 2.394912 2.396878 31
18 136 4 22 1.914680 1.915106 28
19 142 4 27 1.933381 1.933818 26
20 104 4 35 1.963909 1.964484 27
21 110 4 38 1.917847 1.918460 27
22 128 4 44 1.737403 1.737412 25
23 153 5 13 2.412461 2.413969 29
24 151 5 18 1.905238 1.905722 25
25 159 5 28 1.788985 1.789183 24
26 177 5 29 2.110884 2.111721 29
27 160 5 39 2.074542 2.075250 27
28 176 5 45 1.736791 1.736822 24
29 162 6 15 2.474500 2.476154 29
30 166 6 20 1.909187 1.909744 26
31 154 6 27 1.937677 1.938239 27
32 178 6 31 1.951957 1.952767 27
33 163 6 40 1.961402 1.962186 25
34 179 6 46 1.725477 1.725492 24
35 101 7 16 2.369008 2.370504 30
36 184 7 19 1.827489 1.827785 23
37 92 7 25 2.019373 2.019668 29
38 62 7 32 1.911893 1.912398 26
39 95 7 38 2.010971 2.011581 30
40 58 7 47 1.742858 1.742872 24
41 90 8 14 2.388430 2.390702 30
42 67 8 17 1.912195 1.913012 27
43 89 8 26 2.048199 2.048747 27
44 61 8 30 1.903634 1.904423 26
45 82 8 37 1.947015 1.948557 26
46 59 8 48 1.725735 1.725763 23
47 79 9 14 2.324992 2.327299 30
48 74 9 19 2.172151 2.172468 28
49 81 9 23 1.958858 1.959316 27
50 64 9 30 2.001591 2.002246 28
51 77 9 36 1.752796 1.752812 24
52 182 9 49 1.751057 1.751078 24
53 69 10 16 2.430767 2.432209 30
54 68 10 17 1.980059 1.980677 28
55 80 10 24 1.858007 1.858659 26
56 63 10 32 2.012709 2.013659 28
57 83 10 35 1.938098 1.938856 28
58 183 10 50 1.727282 1.727298 25
59 167 11 13 2.423009 2.424837 27
60 157 11 20 1.978552 1.978993 26
61 156 11 22 1.979852 1.980239 25
62 180 11 29 1.865220 1.865676 24
63 168 11 33 1.915920 1.916506 26
64 172 11 51 1.738314 1.738325 24
65 147 12 15 2.420009 2.421676 29
66 181 12 18 1.999651 2.000147 28
67 169 12 21 1.920736 1.922315 28
68 173 12 31 1.946768 1.947376 28
69 158 12 34 1.885591 1.886109 27
70 187 12 42 1.737954 1.737960 23
71 91 14 21 3.223354 3.285238 35
72 122 14 28 3.072097 3.077227 33
73 55 17 19 3.191835 3.202377 35
74 174 18 20 3.270312 3.275089 35
75 106 21 36 3.275098 3.280240 35
76 152 21 52 0.999318 0.999430 22
77 112 25 27 3.223330 3.228838 35
78 148 28 52 1.748202 1.755242 24
79 99 28 53 1.925237 1.926235 27
80 100 37 53 0.994264 0.994395 23

Timing

Factor
Cpu 213321.56
System 658.89
Elapsed 214999.46


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