GENERAL INFO

Title: /PMo P01Mo11O39-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114978
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo11O39P
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 0.60
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.03
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -316.3342 eV
Kinetic Energy 400.3182 eV
Coulomb (Steric+OrbInt) Energy -117.8167 eV
XC Energy -348.2811 eV
Solvation -58.5446 eV
Total Bonding Energy -440.6583 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000088445
Orthogonalized Fragments: 0.00041969673227
SCF: 0.00017338302312

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
0.71408647 -1.71172087 0.00000000 1.85469885

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.67559143 -1.01149600 0.00000000 14.48767823 -0.00000000 6.18791320

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.590098 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.218 40.541 222.473 311.232
Internal Energy (kcal.mol-1): 0.889 0.889 118.720 120.497
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 211.286 217.248
G (kJ.mol-1 // kcal.mol-1) -42398.7 // -10133.5

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.107108 0.021878 3.562067
Mo 0.107108 0.021878 -3.562067
Mo -0.108245 3.617485 0.000000
Mo 2.479731 -1.861654 1.833754
Mo 2.608350 1.757757 -1.880435
Mo -2.578575 1.836219 -1.731258
Mo -2.479976 -2.083246 1.707770
Mo -2.479976 -2.083246 -1.707770
Mo -2.578575 1.836219 1.731258
Mo 2.608350 1.757757 1.880435
Mo 2.479731 -1.861654 -1.833754
P -0.075891 -0.083337 0.000000
O 0.853734 -0.097669 1.266155
O -1.020409 -1.320469 0.000000
O 0.853734 -0.097669 -1.266155
O -0.911535 1.247332 0.000000
O -3.051378 0.096394 1.627077
O 3.047887 -1.572101 0.000000
O -3.051378 0.096394 -1.627077
O 3.108912 1.759643 0.000000
O 1.374352 -3.162547 -1.485521
O 1.170546 2.950511 1.305159
O -1.163623 -1.289952 -2.928046
O -1.152169 1.364675 2.972323
O -1.152169 1.364675 -2.972323
O -1.163623 -1.289952 2.928046
O 1.170546 2.950511 -1.305159
O 1.374352 -3.162547 1.485521
O 3.403647 0.118912 2.133246
O -3.430172 -2.163097 0.000000
O 3.403647 0.118912 -2.133246
O -3.392798 2.268030 0.000000
O 1.479324 1.387665 3.460849
O 1.532171 -1.291250 -3.482657
O -1.456021 3.495838 1.345000
O -1.769122 -3.679083 -1.656007
O -1.769122 -3.679083 1.656007
O -1.456021 3.495838 -1.345000
O 1.532171 -1.291250 3.482657
O 1.479324 1.387665 -3.460849
O -0.200096 0.009190 5.276377
O 3.877442 -2.670384 -2.522995
O -0.200096 0.009190 -5.276377
O 0.243709 5.328398 0.000000
O 3.877442 -2.670384 2.522995
O 3.758919 2.881196 -2.556325
O -3.752661 2.549890 -2.812837
O -3.842859 -2.312867 2.789863
O -3.842859 -2.312867 -2.789863
O -3.752661 2.549890 2.812837
O 3.758919 2.881196 2.556325

Total CPs

Type CP Number
3,-3 51
3,+1 38
3,-1 75
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.107108 0.021878 3.562067 0.1240650E+06
2 0.107108 0.021878 -3.562067 0.1240650E+06
3 -0.108245 3.617485 0.000000 0.1240651E+06
4 2.479731 -1.861654 1.833754 0.1240649E+06
5 2.608350 1.757757 -1.880435 0.1240650E+06
6 -2.578575 1.836219 -1.731258 0.1240650E+06
7 -2.479976 -2.083246 1.707770 0.1240649E+06
8 -2.479976 -2.083246 -1.707770 0.1240649E+06
9 -2.578575 1.836219 1.731258 0.1240650E+06
10 2.608350 1.757757 1.880435 0.1240650E+06
11 2.479731 -1.861654 -1.833754 0.1240649E+06
12 -0.075891 -0.083337 0.000000 0.2439576E+04
13 0.853734 -0.097669 1.266155 0.3188001E+03
14 -1.020409 -1.320469 0.000000 0.3187821E+03
15 0.853734 -0.097669 -1.266155 0.3188001E+03
16 -0.911535 1.247332 0.000000 0.3187924E+03
17 -3.051378 0.096394 1.627077 0.3191868E+03
18 3.047887 -1.572101 0.000000 0.3189639E+03
19 -3.051378 0.096394 -1.627077 0.3191868E+03
20 3.108912 1.759643 0.000000 0.3189812E+03
21 1.374352 -3.162547 -1.485521 0.3194642E+03
22 1.170546 2.950511 1.305159 0.3190095E+03
23 -1.163623 -1.289952 -2.928046 0.3189719E+03
24 -1.152169 1.364675 2.972323 0.3190023E+03
25 -1.152169 1.364675 -2.972323 0.3190023E+03
26 -1.163623 -1.289952 2.928046 0.3189719E+03
27 1.170546 2.950511 -1.305159 0.3190095E+03
28 1.374352 -3.162547 1.485521 0.3194642E+03
29 3.403647 0.118912 2.133246 0.3191590E+03
30 -3.430172 -2.163097 0.000000 0.3190182E+03
31 3.403647 0.118912 -2.133246 0.3191590E+03
32 -3.392798 2.268030 0.000000 0.3190411E+03
33 1.479324 1.387665 3.460849 0.3190485E+03
34 1.532171 -1.291250 -3.482657 0.3190453E+03
35 -1.456021 3.495838 1.345000 0.3190713E+03
36 -1.769122 -3.679083 -1.656007 0.3194013E+03
37 -1.769122 -3.679083 1.656007 0.3194013E+03
38 -1.456021 3.495838 -1.345000 0.3190713E+03
39 1.532171 -1.291250 3.482657 0.3190453E+03
40 1.479324 1.387665 -3.460849 0.3190485E+03
41 -0.200096 0.009190 5.276377 0.3193984E+03
42 3.877442 -2.670384 -2.522995 0.3193400E+03
43 -0.200096 0.009190 -5.276377 0.3193984E+03
44 0.243709 5.328398 0.000000 0.3193619E+03
45 3.877442 -2.670384 2.522995 0.3193400E+03
46 3.758919 2.881196 -2.556325 0.3193746E+03
47 -3.752661 2.549890 -2.812837 0.3193623E+03
48 -3.842859 -2.312867 2.789863 0.3193469E+03
49 -3.842859 -2.312867 -2.789863 0.3193469E+03
50 -3.752661 2.549890 2.812837 0.3193623E+03
51 3.758919 2.881196 2.556325 0.3193746E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -3.009938 -0.338376 -0.000000 0.4824738E-02 0.1939287E-01 0.3128613E-03 0.4895091E+00 -0.1449916E+01 0.3627685E-02 -0.2407154E-02 0.1220531E-02
57 -1.777418 0.025255 -2.471085 0.1111574E-01 0.5381910E-01 0.1981467E-02 0.7088820E+00 -0.1288939E+01 0.1055949E-01 -0.7664208E-02 0.2895284E-02
58 -2.191579 -1.751580 -0.000000 0.2776555E-01 0.1169861E+00 0.2016315E-01 0.1499648E+01 -0.1498531E+02 0.2680759E-01 -0.2436867E-01 0.2438924E-02
59 -1.777418 0.025255 2.471085 0.1111574E-01 0.5381910E-01 0.1981467E-02 0.7088820E+00 -0.1288939E+01 0.1055949E-01 -0.7664208E-02 0.2895284E-02
61 -1.247931 2.293319 -0.713771 0.2235235E-01 0.8802356E-01 0.1089995E-01 0.1388522E+01 -0.5708224E+01 0.1976320E-01 -0.1752052E-01 0.2242685E-02
62 -2.137667 1.711089 -0.000000 0.2271322E-01 0.8849841E-01 0.1117026E-01 0.1418434E+01 -0.6569650E+01 0.1998012E-01 -0.1783563E-01 0.2144488E-02
63 -1.247931 2.293319 0.713771 0.2235235E-01 0.8802356E-01 0.1089995E-01 0.1388522E+01 -0.5708224E+01 0.1976320E-01 -0.1752052E-01 0.2242685E-02
65 -1.750724 -0.025844 -0.756514 0.8788285E-02 0.3690571E-01 0.1134680E-02 0.6988112E+00 -0.1496662E+01 0.7225539E-02 -0.5224652E-02 0.2000887E-02
68 -1.750724 -0.025844 0.756514 0.8788285E-02 0.3690571E-01 0.1134680E-02 0.6988112E+00 -0.1496662E+01 0.7225539E-02 -0.5224652E-02 0.2000887E-02
71 -2.013960 2.934822 0.000000 0.1215291E-01 0.5665458E-01 0.1998505E-02 0.7813490E+00 -0.1203324E+01 0.1128689E-01 -0.8410131E-02 0.2876757E-02
73 0.548196 1.521128 -0.848628 0.7440398E-02 0.3071789E-01 0.7506651E-03 0.6361343E+00 -0.1441730E+01 0.5933844E-02 -0.4188216E-02 0.1745628E-02
76 0.548196 1.521128 0.848628 0.7440398E-02 0.3071789E-01 0.7506651E-03 0.6361343E+00 -0.1441730E+01 0.5933844E-02 -0.4188216E-02 0.1745628E-02
77 0.094991 2.057380 -2.161447 0.5262521E-02 0.2151956E-01 0.5860201E-03 0.5098426E+00 -0.9119030E+01 0.4043743E-02 -0.2707596E-02 0.1336147E-02
78 -0.119409 2.209049 -2.010240 0.5243457E-02 0.2159881E-01 0.5511390E-03 0.5049088E+00 -0.3610325E+01 0.4054195E-02 -0.2708687E-02 0.1345508E-02
80 -0.119409 2.209049 2.010240 0.5243457E-02 0.2159881E-01 0.5511390E-03 0.5049088E+00 -0.3610325E+01 0.4054195E-02 -0.2708687E-02 0.1345508E-02
81 0.094991 2.057380 2.161447 0.5262521E-02 0.2151956E-01 0.5860201E-03 0.5098426E+00 -0.9119030E+01 0.4043743E-02 -0.2707596E-02 0.1336147E-02
82 -0.558105 0.790031 -1.588128 0.8205972E-02 0.3379382E-01 0.8940750E-03 0.6807579E+00 -0.1423709E+01 0.6590861E-02 -0.4733269E-02 0.1857593E-02
89 1.727710 0.771697 -0.000000 0.6042965E-02 0.2376984E-01 0.4433895E-03 0.5812152E+00 -0.1424631E+01 0.4537282E-02 -0.3132103E-02 0.1405179E-02
90 -0.608387 -0.862888 -1.535188 0.9348851E-02 0.3998308E-01 0.1297093E-02 0.7150459E+00 -0.1465080E+01 0.7855086E-02 -0.5714402E-02 0.2140684E-02
94 -0.608387 -0.862888 1.535188 0.9348851E-02 0.3998308E-01 0.1297093E-02 0.7150459E+00 -0.1465080E+01 0.7855086E-02 -0.5714402E-02 0.2140684E-02
96 -0.558105 0.790031 1.588128 0.8205972E-02 0.3379382E-01 0.8940750E-03 0.6807579E+00 -0.1423709E+01 0.6590861E-02 -0.4733269E-02 0.1857593E-02
97 1.307451 -0.808183 -2.239139 0.2483193E-01 0.9876313E-01 0.1333485E-01 0.1474695E+01 -0.4156224E+01 0.2252909E-01 -0.2036739E-01 0.2161697E-02
98 1.307451 -0.808183 2.239139 0.2483193E-01 0.9876313E-01 0.1333485E-01 0.1474695E+01 -0.4156224E+01 0.2252909E-01 -0.2036739E-01 0.2161697E-02
103 2.052168 0.031965 -2.875763 0.1166830E-01 0.5431755E-01 0.1862919E-02 0.7615277E+00 -0.1218018E+01 0.1077644E-01 -0.7973490E-02 0.2802949E-02
104 1.373652 0.767635 -2.162797 0.2017182E-01 0.7561716E-01 0.6902286E-02 0.1362180E+01 -0.2552632E+01 0.1689470E-01 -0.1488512E-01 0.2009588E-02
107 1.373652 0.767635 2.162797 0.2017182E-01 0.7561716E-01 0.6902286E-02 0.1362180E+01 -0.2552632E+01 0.1689470E-01 -0.1488512E-01 0.2009588E-02
108 2.052168 0.031965 2.875763 0.1166830E-01 0.5431755E-01 0.1862919E-02 0.7615277E+00 -0.1218018E+01 0.1077644E-01 -0.7973490E-02 0.2802949E-02
113 1.805075 2.526927 0.000000 0.1203512E-01 0.5987260E-01 0.2387973E-02 0.7274489E+00 -0.1242774E+01 0.1179353E-01 -0.8618904E-02 0.3174622E-02
118 3.027848 0.089454 -0.117501 0.4727739E-02 0.1894877E-01 0.4529221E-03 0.4843077E+00 -0.7901374E+01 0.3540504E-02 -0.2343817E-02 0.1196687E-02
119 3.027848 0.089454 0.117501 0.4727739E-02 0.1894877E-01 0.4529221E-03 0.4843077E+00 -0.7901374E+01 0.3540504E-02 -0.2343817E-02 0.1196687E-02
124 -0.264977 -2.584506 -1.148096 0.2952157E-02 0.1185439E-01 0.1020442E-03 0.3531558E+00 -0.1308278E+01 0.2150167E-02 -0.1336736E-02 0.8134306E-03
125 -0.264977 -2.584506 1.148096 0.2952157E-02 0.1185439E-01 0.1020442E-03 0.3531558E+00 -0.1308278E+01 0.2150167E-02 -0.1336736E-02 0.8134306E-03
130 1.666961 -0.789227 0.000000 0.8683272E-02 0.3711661E-01 0.1060877E-02 0.6810577E+00 -0.1406776E+01 0.7239375E-02 -0.5199597E-02 0.2039778E-02
135 -0.207253 -2.535805 1.925737 0.3027819E-02 0.1211503E-01 0.1283449E-03 0.3604446E+00 -0.1539151E+01 0.2201121E-02 -0.1373485E-02 0.8276359E-03
136 -0.207253 -2.535805 -1.925737 0.3027819E-02 0.1211503E-01 0.1283449E-03 0.3604446E+00 -0.1539151E+01 0.2201121E-02 -0.1373485E-02 0.8276359E-03
137 2.122277 -0.205679 1.681039 0.2009906E-01 0.7760891E-01 0.7947897E-02 0.1319252E+01 -0.3587352E+01 0.1720089E-01 -0.1499955E-01 0.2201338E-02
138 1.720826 -2.788633 -0.000000 0.7456760E-02 0.3390844E-01 0.1103311E-02 0.5783920E+00 -0.1738715E+01 0.6468588E-02 -0.4460067E-02 0.2008521E-02
152 2.122277 -0.205679 -1.681039 0.2009906E-01 0.7760891E-01 0.7947897E-02 0.1319252E+01 -0.3587352E+01 0.1720089E-01 -0.1499955E-01 0.2201338E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -2.763869 -0.941927 1.660454 0.6116031E-01 0.2562751E+00 0.1758871E+00 0.2552836E+01 0.7579611E-02 0.6997203E-01 -0.7587529E-01 -0.5903254E-02
54 -2.763869 -0.941927 -1.660454 0.6116031E-01 0.2562751E+00 0.1758871E+00 0.2552836E+01 0.7579611E-02 0.6997203E-01 -0.7587529E-01 -0.5903254E-02
60 -1.820127 1.577541 -2.373282 0.1298106E+00 0.5328025E+00 0.9053425E+00 0.4304246E+01 0.1105017E-01 0.1843551E+00 -0.2355096E+00 -0.5115449E-01
64 -1.820127 1.577541 2.373282 0.1298106E+00 0.5328025E+00 0.9053425E+00 0.4304246E+01 0.1105017E-01 0.1843551E+00 -0.2355096E+00 -0.5115449E-01
66 -1.715221 1.513202 -0.852465 0.3739157E-01 0.1493555E+00 0.5223409E-01 0.1929070E+01 0.1756536E-01 0.3689748E-01 -0.3645607E-01 0.4414080E-03
67 -1.715221 1.513202 0.852465 0.3739157E-01 0.1493555E+00 0.5223409E-01 0.1929070E+01 0.1756536E-01 0.3689748E-01 -0.3645607E-01 0.4414080E-03
69 -1.976829 2.694824 -1.515393 0.1062522E+00 0.4221872E+00 0.5597672E+00 0.3890490E+01 0.2126098E-01 0.1388027E+00 -0.1720585E+00 -0.3325587E-01
72 -1.976829 2.694824 1.515393 0.1062522E+00 0.4221872E+00 0.5597672E+00 0.3890490E+01 0.2126098E-01 0.1388027E+00 -0.1720585E+00 -0.3325587E-01
74 -0.821024 3.532392 -0.707457 0.1474685E+00 0.5751358E+00 0.1133267E+01 0.4931834E+01 0.5155652E-01 0.2140424E+00 -0.2843008E+00 -0.7025844E-01
75 -0.821024 3.532392 0.707457 0.1474685E+00 0.5751358E+00 0.1133267E+01 0.4931834E+01 0.5155652E-01 0.2140424E+00 -0.2843008E+00 -0.7025844E-01
79 -0.499657 2.390055 0.000000 0.3453861E-01 0.1403370E+00 0.4406317E-01 0.1798660E+01 0.1263431E-01 0.3390693E-01 -0.3272962E-01 0.1177310E-02
84 0.465340 -0.038772 2.369168 0.4261536E-01 0.1725674E+00 0.7219530E-01 0.2076179E+01 0.9891093E-02 0.4368960E-01 -0.4423734E-01 -0.5477474E-03
86 -0.055963 0.014787 4.477101 0.2246085E+00 0.8216775E+00 0.2687986E+01 0.6960208E+01 0.7115603E-03 0.3752399E+00 -0.5450603E+00 -0.1698205E+00
87 -0.055963 0.014787 -4.477101 0.2246085E+00 0.8216775E+00 0.2687986E+01 0.6960208E+01 0.7115603E-03 0.3752399E+00 -0.5450603E+00 -0.1698205E+00
88 -0.563504 -0.661926 -3.210543 0.1338929E+00 0.5641411E+00 0.9822007E+00 0.4280433E+01 0.2490714E-01 0.1946389E+00 -0.2482425E+00 -0.5360359E-01
91 0.465340 -0.038772 -2.369168 0.4261536E-01 0.1725674E+00 0.7219530E-01 0.2076179E+01 0.9891093E-02 0.4368960E-01 -0.4423734E-01 -0.5477474E-03
92 0.297697 -0.090491 -0.513282 0.1971301E+00 0.6558760E+00 0.2045545E+01 0.7015301E+01 0.7024567E-02 0.3010280E+00 -0.4380870E+00 -0.1370590E+00
93 0.297697 -0.090491 0.513282 0.1971301E+00 0.6558760E+00 0.2045545E+01 0.7015301E+01 0.7024567E-02 0.3010280E+00 -0.4380870E+00 -0.1370590E+00
95 -0.563504 -0.661926 3.210543 0.1338929E+00 0.5641411E+00 0.9822007E+00 0.4280433E+01 0.2490714E-01 0.1946389E+00 -0.2482425E+00 -0.5360359E-01
99 -0.559920 0.720140 -3.232446 0.1348289E+00 0.5584464E+00 0.9834868E+00 0.4374586E+01 0.1824983E-01 0.1948649E+00 -0.2501182E+00 -0.5525329E-01
100 0.566393 3.248542 -0.679347 0.1309798E+00 0.5410612E+00 0.9240489E+00 0.4302364E+01 0.1632045E-01 0.1871703E+00 -0.2390753E+00 -0.5190499E-01
101 0.566393 3.248542 0.679347 0.1309798E+00 0.5410612E+00 0.9240489E+00 0.4302364E+01 0.1632045E-01 0.1871703E+00 -0.2390753E+00 -0.5190499E-01
102 0.833171 0.737442 3.486372 0.1360052E+00 0.5348327E+00 0.9542707E+00 0.4634338E+01 0.5554522E-01 0.1924136E+00 -0.2511190E+00 -0.5870543E-01
105 1.706520 0.810702 -1.556884 0.2642793E-01 0.1038902E+00 0.2199959E-01 0.1555286E+01 0.8508860E-01 0.2404750E-01 -0.2212244E-01 0.1925059E-02
106 1.706520 0.810702 1.556884 0.2642793E-01 0.1038902E+00 0.2199959E-01 0.1555286E+01 0.8508860E-01 0.2404750E-01 -0.2212244E-01 0.1925059E-02
109 0.833171 0.737442 -3.486372 0.1360052E+00 0.5348327E+00 0.9542707E+00 0.4634338E+01 0.5554522E-01 0.1924136E+00 -0.2511190E+00 -0.5870543E-01
111 2.852748 1.756722 -0.884466 0.1302966E+00 0.5378130E+00 0.9112224E+00 0.4290790E+01 0.2170667E-01 0.1857873E+00 -0.2371213E+00 -0.5133402E-01
112 1.844334 2.373667 -1.563258 0.1277840E+00 0.5361779E+00 0.8839793E+00 0.4166441E+01 0.1040548E-01 0.1824444E+00 -0.2308443E+00 -0.4839992E-01
114 1.844334 2.373667 1.563258 0.1277840E+00 0.5361779E+00 0.8839793E+00 0.4166441E+01 0.1040548E-01 0.1824444E+00 -0.2308443E+00 -0.4839992E-01
115 2.852748 1.756722 0.884466 0.1302966E+00 0.5378130E+00 0.9112224E+00 0.4290790E+01 0.2170667E-01 0.1857873E+00 -0.2371213E+00 -0.5133402E-01
120 3.014499 0.878967 -2.008059 0.1754842E+00 0.6806359E+00 0.1644652E+01 0.5568803E+01 0.5562965E-01 0.2713696E+00 -0.3725802E+00 -0.1012106E+00
126 2.001521 1.551633 2.698595 0.1236630E+00 0.4827318E+00 0.7727077E+00 0.4381675E+01 0.3387508E-01 0.1685875E+00 -0.2164921E+00 -0.4790459E-01
128 0.859260 -0.667670 -3.497415 0.1358975E+00 0.5369668E+00 0.9564596E+00 0.4609829E+01 0.6557318E-01 0.1926330E+00 -0.2510243E+00 -0.5839131E-01
129 2.946716 -0.819794 -1.982449 0.7095784E-01 0.2879300E+00 0.2350794E+00 0.2910674E+01 0.5458278E-02 0.8290793E-01 -0.9383336E-01 -0.1092543E-01
131 2.946716 -0.819794 1.982449 0.7095784E-01 0.2879300E+00 0.2350794E+00 0.2910674E+01 0.5458278E-02 0.8290793E-01 -0.9383336E-01 -0.1092543E-01
132 0.859260 -0.667670 3.497415 0.1358975E+00 0.5369668E+00 0.9564596E+00 0.4609829E+01 0.6557318E-01 0.1926330E+00 -0.2510243E+00 -0.5839131E-01
133 1.636935 -0.966739 -1.519482 0.3806734E-01 0.1497919E+00 0.5427396E-01 0.1981735E+01 0.3629785E-01 0.3733398E-01 -0.3721999E-01 0.1139950E-03
134 1.636935 -0.966739 1.519482 0.3806734E-01 0.1497919E+00 0.5427396E-01 0.1981735E+01 0.3629785E-01 0.3733398E-01 -0.3721999E-01 0.1139950E-03
139 1.887434 -2.555229 -1.647792 0.2245015E+00 0.8544569E+00 0.2769781E+01 0.6687879E+01 0.1383838E-01 0.3805139E+00 -0.5474135E+00 -0.1668996E+00
140 1.887434 -2.555229 1.647792 0.2245015E+00 0.8544569E+00 0.2769781E+01 0.6687879E+01 0.1383838E-01 0.3805139E+00 -0.5474135E+00 -0.1668996E+00
141 3.014499 0.878967 2.008059 0.1754842E+00 0.6806359E+00 0.1644652E+01 0.5568803E+01 0.5562965E-01 0.2713696E+00 -0.3725802E+00 -0.1012106E+00
142 -1.719345 -1.659957 -0.842403 0.4669141E-01 0.1882030E+00 0.9026745E-01 0.2216741E+01 0.1916458E-01 0.4875038E-01 -0.5045002E-01 -0.1699640E-02
143 -1.719345 -1.659957 0.842403 0.4669141E-01 0.1882030E+00 0.9026745E-01 0.2216741E+01 0.1916458E-01 0.4875038E-01 -0.5045002E-01 -0.1699640E-02
144 -3.208291 -2.204103 -2.284525 0.2170997E+00 0.8012235E+00 0.2515819E+01 0.6744633E+01 0.1908586E-01 0.3587022E+00 -0.5170985E+00 -0.1583963E+00
145 -1.782800 -1.652148 -2.336930 0.1246815E+00 0.5123964E+00 0.8309581E+00 0.4184825E+01 0.1473487E-01 0.1747448E+00 -0.2213905E+00 -0.4664568E-01
146 -1.782800 -1.652148 2.336930 0.1246815E+00 0.5123964E+00 0.8309581E+00 0.4184825E+01 0.1473487E-01 0.1747448E+00 -0.2213905E+00 -0.4664568E-01
147 -3.208291 -2.204103 2.284525 0.2170997E+00 0.8012235E+00 0.2515819E+01 0.6744633E+01 0.1908586E-01 0.3587022E+00 -0.5170985E+00 -0.1583963E+00
148 -2.962025 -2.116604 -0.798375 0.1311613E+00 0.4953258E+00 0.8612444E+00 0.4710478E+01 0.4536180E-01 0.1797719E+00 -0.2357123E+00 -0.5594041E-01
149 -2.962025 -2.116604 0.798375 0.1311613E+00 0.4953258E+00 0.8612444E+00 0.4710478E+01 0.4536180E-01 0.1797719E+00 -0.2357123E+00 -0.5594041E-01
150 -2.814504 0.906501 1.672106 0.1878454E+00 0.7537229E+00 0.1958381E+01 0.5632946E+01 0.2943148E-01 0.3025238E+00 -0.4166169E+00 -0.1140931E+00
151 -2.814504 0.906501 -1.672106 0.1878454E+00 0.7537229E+00 0.1958381E+01 0.5632946E+01 0.2943148E-01 0.3025238E+00 -0.4166169E+00 -0.1140931E+00
153 -0.413632 0.454471 0.000000 0.1968591E+00 0.6563286E+00 0.2031976E+01 0.6994410E+01 0.3177292E-02 0.3006644E+00 -0.4372467E+00 -0.1365823E+00
154 -0.462550 -0.581645 0.000000 0.2025759E+00 0.7185643E+00 0.2280810E+01 0.6700809E+01 0.3450790E-01 0.3203841E+00 -0.4611272E+00 -0.1407431E+00
155 -0.192852 -3.386411 -1.565501 0.4909211E-02 0.1935978E-01 0.6988430E-03 0.5047374E+00 0.1268957E+00 0.3633781E-02 -0.2427616E-02 0.1206165E-02
156 -0.192852 -3.386411 1.565501 0.4909211E-02 0.1935978E-01 0.6988430E-03 0.5047374E+00 0.1268957E+00 0.3633781E-02 -0.2427616E-02 0.1206165E-02
157 0.079124 4.530606 0.000000 0.2219603E+00 0.7987682E+00 0.2584329E+01 0.7019687E+01 0.2728153E-03 0.3667573E+00 -0.5338226E+00 -0.1670653E+00
158 1.432614 -3.095312 0.000000 0.8031055E-02 0.3325493E-01 0.1957106E-02 0.6673875E+00 0.4027853E+00 0.6467236E-02 -0.4620738E-02 0.1846497E-02
159 1.972673 -1.545524 -2.689357 0.1218637E+00 0.4653215E+00 0.7412102E+00 0.4435921E+01 0.2983657E-01 0.1635590E+00 -0.2107876E+00 -0.4722859E-01
160 1.972673 -1.545524 2.689357 0.1218637E+00 0.4653215E+00 0.7412102E+00 0.4435921E+01 0.2983657E-01 0.1635590E+00 -0.2107876E+00 -0.4722859E-01
161 2.001521 1.551633 -2.698595 0.1236630E+00 0.4827318E+00 0.7727077E+00 0.4381675E+01 0.3387508E-01 0.1685875E+00 -0.2164921E+00 -0.4790459E-01
162 -2.098870 -2.934666 1.679121 0.2208966E+00 0.8376061E+00 0.2659145E+01 0.6640819E+01 0.9325644E-02 0.3713673E+00 -0.5333331E+00 -0.1619658E+00
163 -2.098870 -2.934666 -1.679121 0.2208966E+00 0.8376061E+00 0.2659145E+01 0.6640819E+01 0.9325644E-02 0.3713673E+00 -0.5333331E+00 -0.1619658E+00
164 3.222836 2.357357 -2.241874 0.2235202E+00 0.7924432E+00 0.2595520E+01 0.7158793E+01 0.7911749E-02 0.3684462E+00 -0.5387817E+00 -0.1703354E+00
165 3.222836 2.357357 2.241874 0.2235202E+00 0.7924432E+00 0.2595520E+01 0.7158793E+01 0.7911749E-02 0.3684462E+00 -0.5387817E+00 -0.1703354E+00
166 -2.988682 2.057407 0.810306 0.1289803E+00 0.5015304E+00 0.8449570E+00 0.4523991E+01 0.4577250E-01 0.1781267E+00 -0.2308708E+00 -0.5274410E-01
167 -2.988682 2.057407 -0.810306 0.1289803E+00 0.5015304E+00 0.8449570E+00 0.4523991E+01 0.4577250E-01 0.1781267E+00 -0.2308708E+00 -0.5274410E-01
168 -3.205178 2.217731 -2.307945 0.2208541E+00 0.8017624E+00 0.2571851E+01 0.6935483E+01 0.7802958E-02 0.3653191E+00 -0.5301976E+00 -0.1648785E+00
169 -3.205178 2.217731 2.307945 0.2208541E+00 0.8017624E+00 0.2571851E+01 0.6935483E+01 0.7802958E-02 0.3653191E+00 -0.5301976E+00 -0.1648785E+00
170 2.761225 -1.708448 -0.861662 0.1324610E+00 0.5314574E+00 0.9263917E+00 0.4462980E+01 0.9161698E-02 0.1874047E+00 -0.2419451E+00 -0.5454038E-01
171 2.761225 -1.708448 0.861662 0.1324610E+00 0.5314574E+00 0.9263917E+00 0.4462980E+01 0.9161698E-02 0.1874047E+00 -0.2419451E+00 -0.5454038E-01
172 0.041210 2.094273 -2.122411 0.5263581E-02 0.2135539E-01 0.6101980E-03 0.5139346E+00 0.1004536E+02 0.4016534E-02 -0.2694222E-02 0.1322313E-02
173 0.041210 2.094273 2.122411 0.5263581E-02 0.2135539E-01 0.6101980E-03 0.5139346E+00 0.1004536E+02 0.4016534E-02 -0.2694222E-02 0.1322313E-02
174 3.226068 -2.292570 2.202366 0.2169525E+00 0.7916509E+00 0.2488622E+01 0.6818476E+01 0.1660402E-01 0.3568523E+00 -0.5157919E+00 -0.1589396E+00
175 3.226068 -2.292570 -2.202366 0.2169525E+00 0.7916509E+00 0.2488622E+01 0.6818476E+01 0.1660402E-01 0.3568523E+00 -0.5157919E+00 -0.1589396E+00
176 -0.559920 0.720140 3.232446 0.1348289E+00 0.5584464E+00 0.9834868E+00 0.4374586E+01 0.1824983E-01 0.1948649E+00 -0.2501182E+00 -0.5525329E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.168915 0.007785 -1.582322 0.4860070E-02 0.2005352E-01 0.1457881E-03 0.4791743E+00 -0.3201718E+00 0.3742633E-02 -0.2471887E-02 0.1270746E-02
56 -1.168915 0.007785 1.582322 0.4860070E-02 0.2005352E-01 0.1457881E-03 0.4791743E+00 -0.3201718E+00 0.3742633E-02 -0.2471887E-02 0.1270746E-02
70 -1.802139 2.594322 0.000000 0.1142146E-01 0.5087741E-01 0.9450901E-03 0.7845564E+00 -0.4712541E+00 0.1014274E-01 -0.7566133E-02 0.2576609E-02
83 0.031112 1.608288 -1.637352 0.4203706E-02 0.1739621E-01 0.1322696E-03 0.4337229E+00 -0.3648996E+00 0.3213750E-02 -0.2078446E-02 0.1135304E-02
85 2.328109 0.100469 -0.000000 0.3754010E-02 0.1537502E-01 0.1032726E-03 0.4064026E+00 -0.3545948E+00 0.2822855E-02 -0.1801956E-02 0.1020900E-02
110 1.159241 1.485334 -0.000000 0.4000835E-02 0.1619524E-01 0.9762461E-04 0.4290194E+00 -0.1554888E+00 0.2988709E-02 -0.1928609E-02 0.1060100E-02
116 1.836928 0.017636 -2.547871 0.1099780E-01 0.4926421E-01 0.9083505E-03 0.7607776E+00 -0.4345940E+00 0.9772332E-02 -0.7228610E-02 0.2543721E-02
117 1.836928 0.017636 2.547871 0.1099780E-01 0.4926421E-01 0.9083505E-03 0.7607776E+00 -0.4345940E+00 0.9772332E-02 -0.7228610E-02 0.2543721E-02
121 -2.428445 -0.078395 0.000000 0.4490756E-02 0.1856367E-01 0.1780389E-03 0.4537482E+00 -0.7542232E+00 0.3444914E-02 -0.2248909E-02 0.1196005E-02
122 -0.195747 -2.266541 -1.507825 0.2781593E-02 0.1123223E-01 0.7549834E-04 0.3375228E+00 -0.5896490E+00 0.2030002E-02 -0.1251947E-02 0.7780551E-03
123 -0.195747 -2.266541 1.507825 0.2781593E-02 0.1123223E-01 0.7549834E-04 0.3375228E+00 -0.5896490E+00 0.2030002E-02 -0.1251947E-02 0.7780551E-03
127 0.031112 1.608288 1.637352 0.4203706E-02 0.1739621E-01 0.1322696E-03 0.4337229E+00 -0.3648996E+00 0.3213750E-02 -0.2078446E-02 0.1135304E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 84 1 13 2.417220 2.418475 29
2 176 1 24 1.933049 1.933724 26
3 95 1 26 1.933297 1.933873 23
4 102 1 33 1.938710 1.939421 26
5 132 1 39 1.939437 1.940167 26
6 86 1 41 1.741664 1.741684 22
7 93 2 13 1.570846 1.570885 22
8 154 2 14 1.556474 1.556564 21
9 92 2 15 1.570846 1.570886 23
10 153 2 16 1.571300 1.571305 21
11 91 3 15 2.417220 2.418449 27
12 88 3 23 1.933297 1.933875 23
13 99 3 25 1.933049 1.933722 23
14 128 3 34 1.939437 1.940171 25
15 109 3 40 1.938710 1.939416 23
16 87 3 43 1.741664 1.741681 21
17 79 4 16 2.502579 2.503719 29
18 101 4 22 1.945148 1.945771 25
19 100 4 27 1.945148 1.945766 23
20 75 4 35 1.907963 1.908576 25
21 74 4 38 1.907963 1.908576 24
22 157 4 44 1.746739 1.746760 28
23 134 5 13 2.465295 2.466579 27
24 171 5 18 1.941467 1.942085 26
25 140 5 28 1.742255 1.742318 23
26 131 5 29 2.205892 2.206624 26
27 160 5 39 1.985475 1.986218 26
28 174 5 45 1.755760 1.755800 27
29 105 6 15 2.626523 2.627349 29
30 111 6 20 1.945919 1.946521 23
31 112 6 27 1.954709 1.955424 23
32 120 6 31 1.839082 1.839610 23
33 161 6 40 1.977214 1.977874 23
34 164 6 46 1.744348 1.744362 21
35 66 7 16 2.474483 2.475516 29
36 151 7 19 1.805931 1.806370 22
37 60 7 25 1.948648 1.949150 24
38 167 7 32 1.961294 1.961964 23
39 69 7 38 2.040504 2.041250 24
40 168 7 47 1.748603 1.748629 22
41 143 8 14 2.372476 2.374324 27
42 53 8 17 2.254739 2.255202 26
43 146 8 26 1.962441 1.963064 23
44 149 8 30 1.955947 1.956681 23
45 162 8 37 1.747767 1.747796 22
46 147 8 48 1.755306 1.755341 22
47 142 9 14 2.372476 2.374323 27
48 54 9 19 2.254739 2.255202 26
49 145 9 23 1.962441 1.963066 23
50 148 9 30 1.955947 1.956682 23
51 163 9 36 1.747767 1.747797 22
52 144 9 49 1.755306 1.755343 22
53 67 10 16 2.474483 2.475518 29
54 150 10 17 1.805931 1.806373 22
55 64 10 24 1.948648 1.949150 27
56 166 10 32 1.961294 1.961963 23
57 72 10 35 2.040504 2.041250 24
58 169 10 50 1.748603 1.748628 23
59 106 11 13 2.626523 2.627349 29
60 115 11 20 1.945919 1.946520 23
61 114 11 22 1.954709 1.955422 23
62 141 11 29 1.839082 1.839610 23
63 126 11 33 1.977214 1.977889 25
64 165 11 51 1.744348 1.744364 21
65 133 12 15 2.465295 2.466579 27
66 170 12 18 1.941467 1.942086 28
67 139 12 21 1.742255 1.742317 23
68 129 12 31 2.205892 2.206561 25
69 159 12 34 1.985475 1.986218 26
70 175 12 42 1.755760 1.755799 24
71 158 21 28 2.971041 2.978849 33
72 155 21 36 3.190189 3.191970 35
73 173 22 24 3.269453 3.273544 35
74 172 25 27 3.269453 3.273544 35
75 156 28 37 3.190189 3.191968 35

Timing

Factor
Cpu 30899.36
System 256.35
Elapsed 31730.83


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