GENERAL INFO

Title: /AsMoW As01Mo08W03O39-0H-iso-11986590
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115710
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo8O39W3
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -7
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.05
Elapsed 2.22

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.45
System 0.05
Elapsed 1.80

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.04
Elapsed 1.31

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.07
Elapsed 2.95

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -329.8654 eV
Kinetic Energy 406.9048 eV
Coulomb (Steric+OrbInt) Energy -99.6198 eV
XC Energy -360.4170 eV
Solvation -58.3745 eV
Total Bonding Energy -441.3718 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000082091
Orthogonalized Fragments: 0.00041039593772
SCF: 0.00020563107398

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
2.34759441 -3.56774165 0.00000000 4.27082896

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.21421518 2.32227552 -0.00000000 14.64455099 0.00000000 8.56966419

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.517683 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.698 40.885 224.740 314.322
Internal Energy (kcal.mol-1): 0.889 0.889 117.400 119.178
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 213.420 219.382
G (kJ.mol-1 // kcal.mol-1) -42476.9 // -10152.2

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.109097 -0.011787 3.563854
Mo 0.109097 -0.011787 -3.563854
Mo 2.525082 -1.847481 1.850289
Mo 2.611735 1.745071 -1.901993
Mo -2.562752 -2.060815 1.719115
Mo -2.562752 -2.060815 -1.719115
Mo 2.611735 1.745071 1.901993
Mo 2.525082 -1.847481 -1.850289
As -0.071259 -0.136801 0.000000
W -0.089752 3.603536 0.000000
W -2.560706 1.853215 -1.715457
W -2.560706 1.853215 1.715457
O 0.963909 -0.101419 1.366729
O -1.072984 -1.503166 0.000000
O 0.963909 -0.101419 -1.366729
O -0.970299 1.341603 0.000000
O -3.005622 0.086550 1.593306
O 3.063220 -1.553062 0.000000
O -3.005622 0.086550 -1.593306
O 3.052532 1.738782 0.000000
O 1.417412 -3.147338 -1.502040
O 1.134687 2.948753 1.309566
O -1.153099 -1.300071 -2.916715
O -1.133046 1.353487 2.937086
O -1.133046 1.353487 -2.937086
O -1.153099 -1.300071 2.916715
O 1.134687 2.948753 -1.309566
O 1.417412 -3.147338 1.502040
O 3.465898 0.139838 2.157833
O -3.502035 -2.182662 0.000000
O 3.465898 0.139838 -2.157833
O -3.424309 2.248511 0.000000
O 1.491407 1.389396 3.470690
O 1.570169 -1.294078 -3.517080
O -1.487437 3.501810 1.339850
O -1.870164 -3.669168 -1.718957
O -1.870164 -3.669168 1.718957
O -1.487437 3.501810 -1.339850
O 1.570169 -1.294078 3.517080
O 1.491407 1.389396 -3.470690
O -0.210196 -0.003106 5.275338
O 3.930107 -2.649990 -2.528993
O -0.210196 -0.003106 -5.275338
O 0.245472 5.324153 0.000000
O 3.930107 -2.649990 2.528993
O 3.742327 2.908910 -2.539392
O -3.747297 2.522550 -2.821631
O -3.917203 -2.242373 2.817745
O -3.917203 -2.242373 -2.817745
O -3.747297 2.522550 2.821631
O 3.742327 2.908910 2.539392

Total CPs

Type CP Number
3,-3 51
3,-1 76
3,+1 38
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.109097 -0.011787 3.563854 0.1240649E+06
2 0.109097 -0.011787 -3.563854 0.1240649E+06
3 2.525082 -1.847481 1.850289 0.1240649E+06
4 2.611735 1.745071 -1.901993 0.1240650E+06
5 -2.562752 -2.060815 1.719115 0.1240648E+06
6 -2.562752 -2.060815 -1.719115 0.1240648E+06
7 2.611735 1.745071 1.901993 0.1240650E+06
8 2.525082 -1.847481 -1.850289 0.1240649E+06
9 -0.071259 -0.136801 0.000000 0.4276089E+05
10 -0.089752 3.603536 0.000000 0.4361415E+07
11 -2.560706 1.853215 -1.715457 0.4361414E+07
12 -2.560706 1.853215 1.715457 0.4361414E+07
13 0.963909 -0.101419 1.366729 0.3190423E+03
14 -1.072984 -1.503166 0.000000 0.3190872E+03
15 0.963909 -0.101419 -1.366729 0.3190424E+03
16 -0.970299 1.341603 0.000000 0.3190052E+03
17 -3.005622 0.086550 1.593306 0.3190339E+03
18 3.063220 -1.553062 0.000000 0.3189590E+03
19 -3.005622 0.086550 -1.593306 0.3190339E+03
20 3.052532 1.738782 0.000000 0.3189758E+03
21 1.417412 -3.147338 -1.502040 0.3194622E+03
22 1.134687 2.948753 1.309566 0.3189379E+03
23 -1.153099 -1.300071 -2.916715 0.3189790E+03
24 -1.133046 1.353487 2.937086 0.3189319E+03
25 -1.133046 1.353487 -2.937086 0.3189319E+03
26 -1.153099 -1.300071 2.916715 0.3189790E+03
27 1.134687 2.948753 -1.309566 0.3189379E+03
28 1.417412 -3.147338 1.502040 0.3194622E+03
29 3.465898 0.139838 2.157833 0.3191690E+03
30 -3.502035 -2.182662 0.000000 0.3190177E+03
31 3.465898 0.139838 -2.157833 0.3191690E+03
32 -3.424309 2.248511 0.000000 0.3189228E+03
33 1.491407 1.389396 3.470690 0.3190528E+03
34 1.570169 -1.294078 -3.517080 0.3190532E+03
35 -1.487437 3.501810 1.339850 0.3189387E+03
36 -1.870164 -3.669168 -1.718957 0.3193962E+03
37 -1.870164 -3.669168 1.718957 0.3193962E+03
38 -1.487437 3.501810 -1.339850 0.3189387E+03
39 1.570169 -1.294078 3.517080 0.3190532E+03
40 1.491407 1.389396 -3.470690 0.3190528E+03
41 -0.210196 -0.003106 5.275338 0.3194052E+03
42 3.930107 -2.649990 -2.528993 0.3193482E+03
43 -0.210196 -0.003106 -5.275338 0.3194052E+03
44 0.245472 5.324153 0.000000 0.3192431E+03
45 3.930107 -2.649990 2.528993 0.3193482E+03
46 3.742327 2.908910 -2.539392 0.3193807E+03
47 -3.747297 2.522550 -2.821631 0.3192408E+03
48 -3.917203 -2.242373 2.817745 0.3193569E+03
49 -3.917203 -2.242373 -2.817745 0.3193569E+03
50 -3.747297 2.522550 2.821631 0.3192408E+03
51 3.742327 2.908910 2.539392 0.3193807E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -2.779621 -0.935250 1.649086 0.7057881E-01 0.2999909E+00 0.2449672E+00 0.2768826E+01 0.5113170E-02 0.8460776E-01 -0.9421779E-01 -0.9610033E-02
58 -1.784592 -1.738386 -0.845184 0.5029807E-01 0.2048326E+00 0.1084254E+00 0.2305683E+01 0.1713805E-01 0.5381706E-01 -0.5642597E-01 -0.2608910E-02
61 -1.784592 -1.738386 0.845184 0.5029807E-01 0.2048326E+00 0.1084254E+00 0.2305683E+01 0.1713805E-01 0.5381706E-01 -0.5642597E-01 -0.2608910E-02
62 -3.286434 -2.156216 -2.304726 0.2180903E+00 0.8078153E+00 0.2548182E+01 0.6740546E+01 0.1950991E-01 0.3615157E+00 -0.5210776E+00 -0.1595619E+00
63 -3.038572 -2.117062 -0.804177 0.1291526E+00 0.4835974E+00 0.8244166E+00 0.4702200E+01 0.4978198E-01 0.1753484E+00 -0.2297974E+00 -0.5444904E-01
64 -3.038572 -2.117062 0.804177 0.1291526E+00 0.4835974E+00 0.8244166E+00 0.4702200E+01 0.4978198E-01 0.1753484E+00 -0.2297974E+00 -0.5444904E-01
65 -3.286434 -2.156216 2.304726 0.2180903E+00 0.8078153E+00 0.2548182E+01 0.6740546E+01 0.1950991E-01 0.3615157E+00 -0.5210776E+00 -0.1595619E+00
70 -0.220988 -3.368416 -1.600371 0.3706957E-02 0.1413071E-01 0.3600656E-03 0.4329907E+00 0.1590878E+00 0.2610054E-02 -0.1687431E-02 0.9226230E-03
71 -0.220988 -3.368416 1.600371 0.3706957E-02 0.1413071E-01 0.3600656E-03 0.4329907E+00 0.1590878E+00 0.2610054E-02 -0.1687431E-02 0.9226230E-03
72 -2.785528 0.901720 -1.646892 0.1899645E+00 0.7739420E+00 0.2052033E+01 0.5589318E+01 0.1896918E-01 0.3092323E+00 -0.4249792E+00 -0.1157468E+00
73 -2.785528 0.901720 1.646892 0.1899645E+00 0.7739420E+00 0.2052033E+01 0.5589318E+01 0.1896918E-01 0.3092323E+00 -0.4249792E+00 -0.1157468E+00
76 -1.819077 -1.648005 -2.335251 0.1137267E+00 0.4631852E+00 0.6721542E+00 0.3971573E+01 0.1487339E-01 0.1538464E+00 -0.1918966E+00 -0.3805015E-01
77 -1.819077 -1.648005 2.335251 0.1137267E+00 0.4631852E+00 0.6721542E+00 0.3971573E+01 0.1487339E-01 0.1538464E+00 -0.1918966E+00 -0.3805015E-01
78 -2.779621 -0.935250 -1.649086 0.7057881E-01 0.2999909E+00 0.2449672E+00 0.2768826E+01 0.5113170E-02 0.8460776E-01 -0.9421779E-01 -0.9610033E-02
79 -1.797078 1.577633 -2.353970 0.1391178E+00 0.5732522E+00 0.1066081E+01 0.4489917E+01 0.1193382E-01 0.2027860E+00 -0.2622590E+00 -0.5947295E-01
80 -1.731797 1.567331 -0.839756 0.4735121E-01 0.1879052E+00 0.8750294E-01 0.2272791E+01 0.2137746E-01 0.4911208E-01 -0.5124787E-01 -0.2135783E-02
82 -1.731797 1.567331 0.839756 0.4735121E-01 0.1879052E+00 0.8750294E-01 0.2272791E+01 0.2137746E-01 0.4911208E-01 -0.5124787E-01 -0.2135783E-02
83 -1.797078 1.577633 2.353970 0.1391178E+00 0.5732522E+00 0.1066081E+01 0.4489917E+01 0.1193382E-01 0.2027860E+00 -0.2622590E+00 -0.5947295E-01
86 -1.980975 2.714521 -1.504561 0.1233872E+00 0.4915483E+00 0.7841129E+00 0.4287100E+01 0.2498067E-01 0.1697296E+00 -0.2165720E+00 -0.4684249E-01
89 -1.980975 2.714521 1.504561 0.1233872E+00 0.4915483E+00 0.7841129E+00 0.4287100E+01 0.2498067E-01 0.1697296E+00 -0.2165720E+00 -0.4684249E-01
90 -2.190122 -2.918029 -1.718034 0.2189880E+00 0.8386847E+00 0.2629962E+01 0.6537046E+01 0.1320977E-01 0.3682191E+00 -0.5267671E+00 -0.1585479E+00
91 -2.190122 -2.918029 1.718034 0.2189880E+00 0.8386847E+00 0.2629962E+01 0.6537046E+01 0.1320977E-01 0.3682191E+00 -0.5267671E+00 -0.1585479E+00
100 -0.046460 2.140757 -2.048166 0.5881037E-02 0.2368086E-01 0.7911497E-03 0.5575779E+00 0.2791827E+01 0.4496974E-02 -0.3073732E-02 0.1423242E-02
103 -0.046460 2.140757 2.048166 0.5881037E-02 0.2368086E-01 0.7911497E-03 0.5575779E+00 0.2791827E+01 0.4496974E-02 -0.3073732E-02 0.1423242E-02
105 -0.521647 2.423616 -0.000000 0.4324944E-01 0.1723022E+00 0.7076989E-01 0.2131195E+01 0.1542419E-01 0.4401743E-01 -0.4495931E-01 -0.9418840E-03
107 -0.547804 0.697836 -3.216025 0.1292835E+00 0.5377161E+00 0.8969517E+00 0.4236092E+01 0.1215924E-01 0.1845283E+00 -0.2346276E+00 -0.5009929E-01
108 -0.505312 0.573334 0.000000 0.1732224E+00 0.4401658E+00 0.1082265E+01 0.8426952E+01 0.5050847E-02 0.2279133E+00 -0.3457851E+00 -0.1178718E+00
110 -0.547804 0.697836 3.216025 0.1292835E+00 0.5377161E+00 0.8969517E+00 0.4236092E+01 0.1215924E-01 0.1845283E+00 -0.2346276E+00 -0.5009929E-01
111 -0.833697 3.530339 -0.708558 0.1450128E+00 0.5689069E+00 0.1107542E+01 0.4848221E+01 0.3587600E-01 0.2097423E+00 -0.2772578E+00 -0.6751553E-01
112 -0.833697 3.530339 0.708558 0.1450128E+00 0.5689069E+00 0.1107542E+01 0.4848221E+01 0.3587600E-01 0.2097423E+00 -0.2772578E+00 -0.6751553E-01
113 0.880616 -0.684302 -3.516542 0.1347920E+00 0.5257270E+00 0.9266283E+00 0.4644720E+01 0.7332803E-01 0.1893651E+00 -0.2472985E+00 -0.5793336E-01
114 0.880616 -0.684302 3.516542 0.1347920E+00 0.5257270E+00 0.9266283E+00 0.4644720E+01 0.7332803E-01 0.1893651E+00 -0.2472985E+00 -0.5793336E-01
115 -0.559771 -0.681885 -3.205684 0.1397110E+00 0.5892362E+00 0.1071430E+01 0.4399212E+01 0.3000525E-01 0.2062133E+00 -0.2651176E+00 -0.5890426E-01
117 -0.560101 -0.793624 0.000000 0.1876411E+00 0.5007865E+00 0.1333536E+01 0.8462665E+01 0.2618777E-01 0.2600473E+00 -0.3948980E+00 -0.1348507E+00
118 -0.559771 -0.681885 3.205684 0.1397110E+00 0.5892362E+00 0.1071430E+01 0.4399212E+01 0.3000525E-01 0.2062133E+00 -0.2651176E+00 -0.5890426E-01
120 1.475504 -3.075562 -0.000000 0.7531289E-02 0.3103599E-01 0.1677919E-02 0.6424852E+00 0.4491313E+00 0.6003504E-02 -0.4248012E-02 0.1755492E-02
121 2.014441 -1.540247 -2.714511 0.1185074E+00 0.4459055E+00 0.6856349E+00 0.4418544E+01 0.3411072E-01 0.1564115E+00 -0.2013466E+00 -0.4493509E-01
122 0.523062 -0.058398 -2.418292 0.4908091E-01 0.2011218E+00 0.1013035E+00 0.2254283E+01 0.1196218E-01 0.5241136E-01 -0.5454227E-01 -0.2130911E-02
123 0.563616 3.239942 -0.689891 0.1524362E+00 0.6323306E+00 0.1305339E+01 0.4740409E+01 0.1556399E-01 0.2302845E+00 -0.3024864E+00 -0.7220186E-01
124 0.563616 3.239942 0.689891 0.1524362E+00 0.6323306E+00 0.1305339E+01 0.4740409E+01 0.1556399E-01 0.2302845E+00 -0.3024864E+00 -0.7220186E-01
128 0.838783 0.721489 -3.491873 0.1263296E+00 0.4901095E+00 0.8005851E+00 0.4471935E+01 0.5307904E-01 0.1730073E+00 -0.2234873E+00 -0.5047994E-01
130 0.838783 0.721489 3.491873 0.1263296E+00 0.4901095E+00 0.8005851E+00 0.4471935E+01 0.5307904E-01 0.1730073E+00 -0.2234873E+00 -0.5047994E-01
136 1.758660 0.804014 1.611205 0.3239624E-01 0.1316619E+00 0.3722807E-01 0.1723101E+01 0.4211400E-01 0.3139643E-01 -0.2987738E-01 0.1519043E-02
140 1.758660 0.804014 -1.611205 0.3239624E-01 0.1316619E+00 0.3722807E-01 0.1723101E+01 0.4211400E-01 0.3139643E-01 -0.2987738E-01 0.1519043E-02
141 1.711394 -0.960942 1.577166 0.4527268E-01 0.1812489E+00 0.8260398E-01 0.2186410E+01 0.2852369E-01 0.4671999E-01 -0.4812776E-01 -0.1407772E-02
142 2.014441 -1.540247 2.714511 0.1185074E+00 0.4459055E+00 0.6856349E+00 0.4418544E+01 0.3411072E-01 0.1564115E+00 -0.2013466E+00 -0.4493509E-01
143 1.711394 -0.960942 -1.577166 0.4527268E-01 0.1812489E+00 0.8260398E-01 0.2186410E+01 0.2852369E-01 0.4671999E-01 -0.4812776E-01 -0.1407772E-02
145 2.824113 1.739850 -0.895422 0.1281793E+00 0.5285683E+00 0.8755298E+00 0.4248237E+01 0.1917764E-01 0.1816565E+00 -0.2311710E+00 -0.4951445E-01
146 1.829840 2.366309 -1.577147 0.1152011E+00 0.4858762E+00 0.7090625E+00 0.3868258E+01 0.5354920E-02 0.1592916E+00 -0.1971142E+00 -0.3782259E-01
147 1.829840 2.366309 1.577147 0.1152011E+00 0.4858762E+00 0.7090625E+00 0.3868258E+01 0.5354921E-02 0.1592916E+00 -0.1971142E+00 -0.3782259E-01
148 2.824113 1.739850 0.895422 0.1281793E+00 0.5285683E+00 0.8755298E+00 0.4248237E+01 0.1917764E-01 0.1816565E+00 -0.2311710E+00 -0.4951445E-01
152 3.000464 -0.802684 -2.003287 0.6869967E-01 0.2769380E+00 0.2167649E+00 0.2867401E+01 0.7219188E-02 0.7924351E-01 -0.8925252E-01 -0.1000901E-01
153 2.790544 -1.692043 -0.870231 0.1299481E+00 0.5207831E+00 0.8838487E+00 0.4411362E+01 0.8793953E-02 0.1825206E+00 -0.2348455E+00 -0.5232486E-01
154 2.790544 -1.692043 0.870231 0.1299481E+00 0.5207831E+00 0.8838487E+00 0.4411362E+01 0.8793953E-02 0.1825206E+00 -0.2348455E+00 -0.5232486E-01
155 3.000464 -0.802684 2.003287 0.6869967E-01 0.2769380E+00 0.2167649E+00 0.2867401E+01 0.7219188E-02 0.7924351E-01 -0.8925252E-01 -0.1000901E-01
156 3.004942 0.088812 -0.000000 0.5092877E-02 0.2009009E-01 0.5721739E-03 0.5170945E+00 0.2308200E+01 0.3781201E-02 -0.2539880E-02 0.1241321E-02
157 3.215482 2.366161 -2.242893 0.2240317E+00 0.8005021E+00 0.2623965E+01 0.7113768E+01 0.5285946E-02 0.3706914E+00 -0.5412574E+00 -0.1705659E+00
158 3.215482 2.366161 2.242893 0.2240317E+00 0.8005021E+00 0.2623965E+01 0.7113768E+01 0.5285946E-02 0.3706914E+00 -0.5412574E+00 -0.1705659E+00
159 3.275510 -2.274505 2.213616 0.2175252E+00 0.7983676E+00 0.2514082E+01 0.6790885E+01 0.1741312E-01 0.3589622E+00 -0.5183325E+00 -0.1593703E+00
160 3.275510 -2.274505 -2.213616 0.2175252E+00 0.7983676E+00 0.2514082E+01 0.6790885E+01 0.1741312E-01 0.3589622E+00 -0.5183325E+00 -0.1593703E+00
161 -3.201343 2.214879 2.311977 0.2327800E+00 0.8599951E+00 0.2924060E+01 0.7058189E+01 0.7933503E-02 0.3962495E+00 -0.5775003E+00 -0.1812507E+00
162 -0.059825 -0.007343 4.477450 0.2248661E+00 0.8292803E+00 0.2712293E+01 0.6909582E+01 0.1746557E-02 0.3769626E+00 -0.5466050E+00 -0.1696425E+00
163 -0.059825 -0.007343 -4.477450 0.2248661E+00 0.8292803E+00 0.2712293E+01 0.6909582E+01 0.1746557E-02 0.3769626E+00 -0.5466050E+00 -0.1696425E+00
164 0.425043 -0.121270 -0.659242 0.1796052E+00 0.4680339E+00 0.1202306E+01 0.8417838E+01 0.4526693E-02 0.2421654E+00 -0.3673223E+00 -0.1251569E+00
165 0.425043 -0.121270 0.659242 0.1796052E+00 0.4680339E+00 0.1202306E+01 0.8417838E+01 0.4526693E-02 0.2421654E+00 -0.3673223E+00 -0.1251569E+00
166 0.523062 -0.058398 2.418292 0.4908091E-01 0.2011218E+00 0.1013035E+00 0.2254283E+01 0.1196218E-01 0.5241136E-01 -0.5454227E-01 -0.2130911E-02
167 0.090581 4.532613 0.000000 0.2340457E+00 0.8567511E+00 0.2939263E+01 0.7149238E+01 0.1099202E-02 0.3980051E+00 -0.5818224E+00 -0.1838173E+00
168 1.931669 -2.540590 -1.664445 0.2241008E+00 0.8519487E+00 0.2756180E+01 0.6687626E+01 0.1288293E-01 0.3793878E+00 -0.5457885E+00 -0.1664007E+00
170 1.931669 -2.540590 1.664445 0.2241008E+00 0.8519487E+00 0.2756180E+01 0.6687626E+01 0.1288293E-01 0.3793878E+00 -0.5457885E+00 -0.1664007E+00
171 2.008138 1.546180 -2.714707 0.1295432E+00 0.4990910E+00 0.8440506E+00 0.4579216E+01 0.4250629E-01 0.1784087E+00 -0.2320447E+00 -0.5363597E-01
172 2.008138 1.546180 2.714707 0.1295432E+00 0.4990910E+00 0.8440506E+00 0.4579216E+01 0.4250629E-01 0.1784087E+00 -0.2320447E+00 -0.5363597E-01
173 3.050275 0.884097 -2.031180 0.1770550E+00 0.6819560E+00 0.1668447E+01 0.5641184E+01 0.5747065E-01 0.2739527E+00 -0.3774163E+00 -0.1034637E+00
174 3.050275 0.884097 2.031180 0.1770550E+00 0.6819560E+00 0.1668447E+01 0.5641184E+01 0.5747065E-01 0.2739527E+00 -0.3774163E+00 -0.1034637E+00
175 -3.201343 2.214879 -2.311977 0.2327800E+00 0.8599952E+00 0.2924061E+01 0.7058188E+01 0.7933503E-02 0.3962495E+00 -0.5775003E+00 -0.1812507E+00
176 -3.002294 2.056941 -0.796901 0.1368400E+00 0.5352664E+00 0.9745362E+00 0.4678050E+01 0.3923012E-01 0.1935445E+00 -0.2532725E+00 -0.5972793E-01
177 -3.002294 2.056941 0.796901 0.1368400E+00 0.5352664E+00 0.9745362E+00 0.4678050E+01 0.3923012E-01 0.1935445E+00 -0.2532725E+00 -0.5972793E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.691440 -0.072693 -0.749181 0.9304732E-02 0.3538935E-01 0.1113259E-02 0.8015188E+00 -0.1589503E+01 0.7080109E-02 -0.5312881E-02 0.1767228E-02
54 -1.691440 -0.072693 0.749181 0.9304732E-02 0.3538935E-01 0.1113259E-02 0.8015188E+00 -0.1589503E+01 0.7080109E-02 -0.5312881E-02 0.1767228E-02
55 -0.250012 -2.625433 -1.870797 0.2710382E-02 0.1078011E-01 0.9334633E-04 0.3368018E+00 -0.1387820E+01 0.1947966E-02 -0.1200905E-02 0.7470605E-03
56 -0.250012 -2.625433 1.870797 0.2710382E-02 0.1078011E-01 0.9334633E-04 0.3368018E+00 -0.1387820E+01 0.1947966E-02 -0.1200905E-02 0.7470605E-03
57 -2.982880 -0.425933 0.000000 0.5364171E-02 0.2192955E-01 0.3659165E-03 0.5165207E+00 -0.1343401E+01 0.4126886E-02 -0.2771385E-02 0.1355501E-02
59 -0.602506 -0.858832 -1.521185 0.9475219E-02 0.3640924E-01 0.1164451E-02 0.8030027E+00 -0.1571203E+01 0.7286403E-02 -0.5470496E-02 0.1815907E-02
60 -0.602506 -0.858832 1.521185 0.9475219E-02 0.3640924E-01 0.1164451E-02 0.8030027E+00 -0.1571203E+01 0.7286403E-02 -0.5470496E-02 0.1815907E-02
67 -1.745789 0.011578 -2.451670 0.1146921E-01 0.5611671E-01 0.2140951E-02 0.7162699E+00 -0.1283755E+01 0.1102757E-01 -0.8025952E-02 0.3001613E-02
68 -1.745789 0.011578 2.451670 0.1146921E-01 0.5611671E-01 0.2140951E-02 0.7162699E+00 -0.1283755E+01 0.1102757E-01 -0.8025952E-02 0.3001613E-02
74 -2.262642 -1.831272 -0.000000 0.2938994E-01 0.1236010E+00 0.2305090E-01 0.1560471E+01 -0.2512329E+02 0.2863666E-01 -0.2637306E-01 0.2263595E-02
75 -0.294483 -2.732214 1.227026 0.2766205E-02 0.1106354E-01 0.9001378E-04 0.3395155E+00 -0.1315943E+01 0.2000434E-02 -0.1234982E-02 0.7654516E-03
81 -2.180362 1.751868 -0.000000 0.2714268E-01 0.1057935E+00 0.1577346E-01 0.1596769E+01 -0.4843846E+01 0.2467091E-01 -0.2289344E-01 0.1777468E-02
84 0.543225 1.486576 -0.855881 0.7392049E-02 0.2909725E-01 0.6547371E-03 0.6643079E+00 -0.1411891E+01 0.5654938E-02 -0.4035565E-02 0.1619373E-02
85 0.543225 1.486576 0.855881 0.7392049E-02 0.2909725E-01 0.6547371E-03 0.6643079E+00 -0.1411891E+01 0.5654938E-02 -0.4035565E-02 0.1619373E-02
87 -2.006291 2.881721 0.000000 0.1262639E-01 0.5948837E-01 0.2005394E-02 0.7930727E+00 -0.1118207E+01 0.1188050E-01 -0.8888914E-02 0.2991589E-02
93 -1.212124 2.390390 -0.664445 0.2717602E-01 0.1089508E+00 0.1706311E-01 0.1553671E+01 -0.6368165E+01 0.2521154E-01 -0.2318538E-01 0.2026165E-02
94 -1.212124 2.390390 0.664445 0.2717602E-01 0.1089508E+00 0.1706311E-01 0.1553671E+01 -0.6368165E+01 0.2521154E-01 -0.2318538E-01 0.2026165E-02
97 -0.529441 0.750133 -1.563415 0.8425120E-02 0.3271401E-01 0.8366717E-03 0.7348064E+00 -0.1421440E+01 0.6453937E-02 -0.4729372E-02 0.1724565E-02
98 2.216247 -0.241081 -1.742357 0.2265167E-01 0.8745420E-01 0.9767223E-02 0.1428892E+01 -0.2940709E+01 0.1978248E-01 -0.1770140E-01 0.2081074E-02
99 2.216247 -0.241081 1.742357 0.2265167E-01 0.8745420E-01 0.9767223E-02 0.1428892E+01 -0.2940709E+01 0.1978248E-01 -0.1770140E-01 0.2081074E-02
101 -0.160377 2.218125 -1.967259 0.5864647E-02 0.2422652E-01 0.6874218E-03 0.5424902E+00 -0.3394233E+01 0.4585364E-02 -0.3114097E-02 0.1471266E-02
102 -0.160377 2.218125 1.967259 0.5864647E-02 0.2422652E-01 0.6874218E-03 0.5424902E+00 -0.3394233E+01 0.4585364E-02 -0.3114097E-02 0.1471266E-02
104 -0.294483 -2.732214 -1.227026 0.2766205E-02 0.1106354E-01 0.9001378E-04 0.3395155E+00 -0.1315943E+01 0.2000434E-02 -0.1234982E-02 0.7654516E-03
106 1.673961 -0.783180 0.000000 0.8933915E-02 0.3602252E-01 0.9976349E-03 0.7358266E+00 -0.1405368E+01 0.7108183E-02 -0.5210737E-02 0.1897446E-02
109 -0.529441 0.750133 1.563415 0.8425120E-02 0.3271401E-01 0.8366717E-03 0.7348064E+00 -0.1421440E+01 0.6453937E-02 -0.4729372E-02 0.1724565E-02
116 0.208947 1.976494 -2.239282 0.5736094E-02 0.2405146E-01 0.6011112E-03 0.5266217E+00 -0.2034285E+01 0.4536328E-02 -0.3059791E-02 0.1476538E-02
119 0.208947 1.976494 2.239282 0.5736094E-02 0.2405146E-01 0.6011112E-03 0.5266217E+00 -0.2034285E+01 0.4536328E-02 -0.3059791E-02 0.1476538E-02
125 1.771038 2.517645 0.000000 0.1213555E-01 0.6048865E-01 0.2445578E-02 0.7300818E+00 -0.1258784E+01 0.1192151E-01 -0.8720859E-02 0.3200652E-02
129 1.713488 0.730064 -0.000000 0.6507388E-02 0.2514995E-01 0.4887855E-03 0.6214705E+00 -0.1409594E+01 0.4842906E-02 -0.3398325E-02 0.1444581E-02
131 1.413499 0.763384 -2.234890 0.2372713E-01 0.9169132E-01 0.1064780E-01 0.1472404E+01 -0.2882750E+01 0.2090716E-01 -0.1889150E-01 0.2015667E-02
133 1.413499 0.763384 2.234890 0.2372713E-01 0.9169132E-01 0.1064780E-01 0.1472404E+01 -0.2882750E+01 0.2090716E-01 -0.1889150E-01 0.2015667E-02
134 1.394723 -0.829191 -2.297135 0.2839649E-01 0.1141209E+00 0.1784818E-01 0.1595961E+01 -0.3955411E+01 0.2660901E-01 -0.2468779E-01 0.1921223E-02
135 1.394723 -0.829191 2.297135 0.2839649E-01 0.1141209E+00 0.1784818E-01 0.1595961E+01 -0.3955411E+01 0.2660901E-01 -0.2468779E-01 0.1921223E-02
138 2.065718 0.024873 2.854333 0.1135779E-01 0.5281456E-01 0.1619022E-02 0.7487716E+00 -0.1135874E+01 0.1045018E-01 -0.7696717E-02 0.2753462E-02
139 3.008263 0.085870 -0.260215 0.5041569E-02 0.2050761E-01 0.4635916E-03 0.4980899E+00 -0.2474675E+01 0.3843544E-02 -0.2560186E-02 0.1283357E-02
144 2.065718 0.024873 -2.854333 0.1135779E-01 0.5281456E-01 0.1619022E-02 0.7487716E+00 -0.1135874E+01 0.1045018E-01 -0.7696717E-02 0.2753462E-02
149 3.008263 0.085870 0.260215 0.5041569E-02 0.2050761E-01 0.4635916E-03 0.4980899E+00 -0.2474675E+01 0.3843544E-02 -0.2560186E-02 0.1283357E-02
169 1.738104 -2.792731 -0.000000 0.7106726E-02 0.3231379E-01 0.1023729E-02 0.5601976E+00 -0.1794975E+01 0.6139886E-02 -0.4201325E-02 0.1938561E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
66 -1.137494 -0.006734 -1.588686 0.5315731E-02 0.2064229E-01 0.1552740E-03 0.5404975E+00 -0.3437531E+00 0.3905261E-02 -0.2649949E-02 0.1255311E-02
69 -1.137494 -0.006734 1.588686 0.5315731E-02 0.2064229E-01 0.1552740E-03 0.5404975E+00 -0.3437531E+00 0.3905261E-02 -0.2649949E-02 0.1255311E-02
88 -1.898654 2.716768 0.000000 0.1252993E-01 0.5801946E-01 0.1439655E-02 0.8028240E+00 -0.8132081E+00 0.1161072E-01 -0.8716573E-02 0.2894146E-02
92 -2.344267 -0.125612 -0.000000 0.5034078E-02 0.2039425E-01 0.2077100E-03 0.4996188E+00 -0.7801760E+00 0.3823598E-02 -0.2548633E-02 0.1274964E-02
95 0.065101 1.554526 1.617445 0.4507105E-02 0.1848295E-01 0.1431399E-03 0.4584986E+00 -0.3596535E+00 0.3433592E-02 -0.2246446E-02 0.1187145E-02
96 0.065101 1.554526 -1.617445 0.4507105E-02 0.1848295E-01 0.1431399E-03 0.4584986E+00 -0.3596535E+00 0.3433592E-02 -0.2246446E-02 0.1187145E-02
126 -0.260472 -2.469719 -1.569254 0.2633633E-02 0.1059639E-01 0.6836507E-04 0.3266232E+00 -0.3730572E-01 0.1910275E-02 -0.1171452E-02 0.7388233E-03
127 -0.260472 -2.469719 1.569254 0.2633633E-02 0.1059639E-01 0.6836507E-04 0.3266232E+00 -0.3730572E-01 0.1910275E-02 -0.1171452E-02 0.7388233E-03
132 1.132818 1.477030 0.000000 0.4128569E-02 0.1625689E-01 0.9792038E-04 0.4503757E+00 -0.4801766E-01 0.3014553E-02 -0.1964883E-02 0.1049670E-02
137 1.963927 0.015545 2.699831 0.1128259E-01 0.5188045E-01 0.1186066E-02 0.7538602E+00 -0.7873555E+00 0.1027635E-01 -0.7582588E-02 0.2693762E-02
150 2.325939 0.086339 -0.000000 0.4115088E-02 0.1676353E-01 0.1253956E-03 0.4343898E+00 -0.3264905E+00 0.3097334E-02 -0.2003786E-02 0.1093548E-02
151 1.963927 0.015545 -2.699831 0.1128259E-01 0.5188045E-01 0.1186066E-02 0.7538602E+00 -0.7873555E+00 0.1027635E-01 -0.7582588E-02 0.2693762E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 166 1 13 2.359257 2.360942 27
2 110 1 24 1.949290 1.949926 26
3 118 1 26 1.916142 1.916739 27
4 130 1 33 1.970476 1.971233 28
5 114 1 39 1.944528 1.945252 27
6 162 1 41 1.741034 1.741057 22
7 165 2 13 1.714868 1.714901 21
8 117 2 14 1.694227 1.694284 24
9 164 2 15 1.714868 1.714901 21
10 108 2 16 1.730304 1.730317 26
11 122 3 15 2.359257 2.360948 29
12 115 3 23 1.916142 1.916742 26
13 107 3 25 1.949290 1.949925 26
14 113 3 34 1.944528 1.945256 27
15 128 3 40 1.970476 1.971234 27
16 163 3 43 1.741034 1.741056 21
17 105 4 16 2.427282 2.429036 30
18 124 4 22 1.908653 1.909095 27
19 123 4 27 1.908653 1.909096 27
20 112 4 35 1.938832 1.939368 29
21 111 4 38 1.938832 1.939368 28
22 167 4 44 1.752969 1.752977 24
23 141 5 13 2.391616 2.393599 31
24 154 5 18 1.949319 1.949934 25
25 170 5 28 1.742939 1.742996 23
26 155 5 29 2.220170 2.220883 29
27 142 5 39 1.999076 1.999854 26
28 159 5 45 1.754637 1.754675 26
29 140 6 15 2.532067 2.533609 32
30 145 6 20 1.952413 1.953056 28
31 146 6 27 1.995367 1.996150 27
32 173 6 31 1.836252 1.836724 23
33 171 6 40 1.960218 1.960903 25
34 157 6 46 1.743283 1.743306 26
35 80 7 16 2.394563 2.396119 30
36 72 7 19 1.825918 1.826258 23
37 79 7 25 1.944304 1.944694 26
38 176 7 32 1.960832 1.961359 25
39 86 7 38 2.002711 2.003278 27
40 175 7 47 1.754887 1.754902 23
41 61 8 14 2.342165 2.344645 31
42 52 8 17 2.196164 2.196697 28
43 77 8 26 2.000025 2.000709 27
44 64 8 30 1.962767 1.963497 27
45 91 8 37 1.751136 1.751191 24
46 65 8 48 1.753422 1.753457 24
47 58 9 14 2.342165 2.344646 30
48 78 9 19 2.196164 2.196699 28
49 76 9 23 2.000025 2.000709 27
50 63 9 30 1.962767 1.963499 27
51 90 9 36 1.751136 1.751192 24
52 62 9 49 1.753422 1.753459 24
53 82 10 16 2.394563 2.396121 31
54 73 10 17 1.825918 1.826260 23
55 83 10 24 1.944304 1.944695 27
56 177 10 32 1.960832 1.961359 24
57 89 10 35 2.002711 2.003277 29
58 161 10 50 1.754887 1.754902 23
59 136 11 13 2.532067 2.533609 33
60 148 11 20 1.952413 1.953056 27
61 147 11 22 1.995367 1.996149 29
62 174 11 29 1.836252 1.836724 23
63 172 11 33 1.960218 1.960902 26
64 158 11 51 1.743283 1.743308 26
65 143 12 15 2.391616 2.393603 30
66 153 12 18 1.949319 1.949934 27
67 168 12 21 1.742939 1.742994 23
68 152 12 31 2.220170 2.220883 29
69 121 12 34 1.999076 1.999854 26
70 160 12 42 1.754637 1.754674 24
71 156 18 20 3.291861 3.294149 35
72 120 21 28 3.004081 3.012360 33
73 70 21 36 3.335793 3.337789 35
74 103 22 24 3.215013 3.221188 35
75 100 25 27 3.215013 3.221188 35
76 71 28 37 3.335793 3.337789 35

Timing

Factor
Cpu 113886.07
System 329.86
Elapsed 114729.25


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