GENERAL INFO

Title: /PMoW P01Mo02W07O34-0H-iso-480
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115180
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo2O34PW7
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: -9
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 0.59
System 0.03
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.03
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -303.6149 eV
Kinetic Energy 346.6405 eV
Coulomb (Steric+OrbInt) Energy 16.9382 eV
XC Energy -356.3168 eV
Solvation -101.4976 eV
Total Bonding Energy -397.8505 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000058716
Orthogonalized Fragments: 0.00044088396039
SCF: 0.00027800468882

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
2.98621818 -28.05747354 0.00000000 28.21594089

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.34998235 -3.03993404 0.00000000 84.78485114 0.00000000 -45.43486879

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.074377 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.733 40.713 202.059 291.505
Internal Energy (kcal.mol-1): 0.889 0.889 102.499 104.276
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 182.535 188.497
G (kJ.mol-1 // kcal.mol-1) -38311.6 // -9156.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.084957 -0.057639 3.569795
W 0.084957 -0.057639 -3.569795
W -2.186089 2.908198 0.000000
W 1.098367 2.901479 -1.892532
W -3.161908 -0.051812 -1.722928
W -3.161908 -0.051812 1.722928
W 1.098367 2.901479 1.892532
O 4.737721 0.063718 2.522465
O 1.448341 4.518760 -2.522752
O -4.546494 0.087981 -2.824167
O 0.716398 0.401806 1.284684
O 0.000940 -1.734662 0.000000
O 0.716398 0.401806 -1.284684
O -1.508902 0.377552 0.000000
O -2.866259 -1.797084 1.718792
O 3.401029 0.383951 0.000000
O -2.866259 -1.797084 -1.718792
O 1.492614 3.152875 0.000000
O 2.921249 -1.794013 -1.575531
O -0.754373 3.137611 1.298411
O -0.053118 -1.801476 -3.299108
O -1.695926 0.356982 2.923758
O -1.695926 0.356982 -2.923758
O -0.053118 -1.801476 3.299108
O -0.754373 3.137611 -1.298411
O 2.921249 -1.794013 1.575531
O 2.751740 2.050867 2.070432
O 4.737721 0.063718 -2.522465
O 2.751740 2.050867 -2.070432
O -4.098110 -0.078672 0.000000
O 0.419073 2.030635 3.412509
O 2.047412 -0.087221 -3.523606
O -3.171944 2.036615 1.342465
O -4.546494 0.087981 2.824167
O -3.171944 2.036615 -1.342465
O 2.047412 -0.087221 3.523606
O 0.419073 2.030635 -3.412509
O -0.166321 0.066782 5.322704
O 1.448341 4.518760 2.522752
O -0.166321 0.066782 -5.322704
O -2.910407 4.523498 0.000000
Mo 3.101690 -0.066048 1.866291
Mo 3.101690 -0.066048 -1.866291
P -0.012785 -0.240225 0.000000

Total CPs

Type CP Number
3,-3 44
3,-1 59
3,+1 24
3,+3 8

CP type: (3,-3) Atom

CP # x y z rho
1 0.084957 -0.057639 3.569795 0.4361415E+07
2 0.084957 -0.057639 -3.569795 0.4361415E+07
3 -2.186089 2.908198 0.000000 0.4361415E+07
4 1.098367 2.901479 -1.892532 0.4361415E+07
5 -3.161908 -0.051812 -1.722928 0.4361415E+07
6 -3.161908 -0.051812 1.722928 0.4361415E+07
7 1.098367 2.901479 1.892532 0.4361415E+07
8 4.737721 0.063718 2.522465 0.3192805E+03
9 1.448341 4.518760 -2.522752 0.3191598E+03
10 -4.546494 0.087981 -2.824167 0.3191574E+03
11 0.716398 0.401806 1.284684 0.3188098E+03
12 0.000940 -1.734662 0.000000 0.3189140E+03
13 0.716398 0.401806 -1.284684 0.3188098E+03
14 -1.508902 0.377552 0.000000 0.3188016E+03
15 -2.866259 -1.797084 1.718792 0.3192149E+03
16 3.401029 0.383951 0.000000 0.3189534E+03
17 -2.866259 -1.797084 -1.718792 0.3192149E+03
18 1.492614 3.152875 0.000000 0.3188539E+03
19 2.921249 -1.794013 -1.575531 0.3193554E+03
20 -0.754373 3.137611 1.298411 0.3188569E+03
21 -0.053118 -1.801476 -3.299108 0.3192176E+03
22 -1.695926 0.356982 2.923758 0.3188125E+03
23 -1.695926 0.356982 -2.923758 0.3188125E+03
24 -0.053118 -1.801476 3.299108 0.3192176E+03
25 -0.754373 3.137611 -1.298411 0.3188569E+03
26 2.921249 -1.794013 1.575531 0.3193554E+03
27 2.751740 2.050867 2.070432 0.3189927E+03
28 4.737721 0.063718 -2.522465 0.3192805E+03
29 2.751740 2.050867 -2.070432 0.3189927E+03
30 -4.098110 -0.078672 0.000000 0.3188751E+03
31 0.419073 2.030635 3.412509 0.3189521E+03
32 2.047412 -0.087221 -3.523606 0.3189371E+03
33 -3.171944 2.036615 1.342465 0.3189499E+03
34 -4.546494 0.087981 2.824167 0.3191574E+03
35 -3.171944 2.036615 -1.342465 0.3189499E+03
36 2.047412 -0.087221 3.523606 0.3189371E+03
37 0.419073 2.030635 -3.412509 0.3189521E+03
38 -0.166321 0.066782 5.322704 0.3191580E+03
39 1.448341 4.518760 2.522752 0.3191598E+03
40 -0.166321 0.066782 -5.322704 0.3191580E+03
41 -2.910407 4.523498 0.000000 0.3191600E+03
42 3.101690 -0.066048 1.866291 0.1240650E+06
43 3.101690 -0.066048 -1.866291 0.1240650E+06
44 -0.012785 -0.240225 0.000000 0.2439642E+04

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.373029 0.159161 -2.351011 0.1403801E+00 0.5814093E+00 0.1097710E+01 0.4494079E+01 0.5551230E-02 0.2057724E+00 -0.2661924E+00 -0.6042003E-01
46 -2.373029 0.159161 2.351011 0.1403801E+00 0.5814093E+00 0.1097710E+01 0.4494079E+01 0.5551230E-02 0.2057724E+00 -0.2661924E+00 -0.6042003E-01
47 -3.908682 0.024396 -2.315910 0.2211528E+00 0.8180522E+00 0.2630033E+01 0.6812703E+01 0.1836948E-01 0.3685565E+00 -0.5325999E+00 -0.1640434E+00
48 -3.641788 -0.061472 -0.800670 0.1365570E+00 0.5312243E+00 0.9718350E+00 0.4697410E+01 0.3724081E-01 0.1925115E+00 -0.2522169E+00 -0.5970541E-01
49 -3.641788 -0.061472 0.800670 0.1365570E+00 0.5312243E+00 0.9718350E+00 0.4697410E+01 0.3724081E-01 0.1925115E+00 -0.2522169E+00 -0.5970541E-01
50 -3.908682 0.024396 2.315910 0.2211528E+00 0.8180522E+00 0.2630033E+01 0.6812703E+01 0.1836948E-01 0.3685565E+00 -0.5325999E+00 -0.1640434E+00
51 -2.291357 0.155088 -0.848667 0.4473456E-01 0.1659326E+00 0.7171356E-01 0.2341100E+01 0.1957342E-01 0.4384148E-01 -0.4619980E-01 -0.2358319E-02
52 -1.415160 3.019230 0.680929 0.1385337E+00 0.5775817E+00 0.1064515E+01 0.4425126E+01 0.1394606E-01 0.2027583E+00 -0.2611211E+00 -0.5836284E-01
53 -2.577329 3.778952 -0.000000 0.2237897E+00 0.8084846E+00 0.2644586E+01 0.7030859E+01 0.1300044E-03 0.3715950E+00 -0.5410688E+00 -0.1694738E+00
54 -1.415160 3.019230 -0.680929 0.1385337E+00 0.5775817E+00 0.1064515E+01 0.4425126E+01 0.1394606E-01 0.2027583E+00 -0.2611211E+00 -0.5836284E-01
55 -1.829070 1.612235 0.000000 0.2875762E-01 0.1040321E+00 0.2311633E-01 0.1787999E+01 0.4464482E-01 0.2508907E-01 -0.2417012E-01 0.9189552E-03
56 -2.702857 2.428619 -0.714374 0.1684079E+00 0.6570357E+00 0.1528925E+01 0.5386354E+01 0.3469125E-01 0.2569654E+00 -0.3496719E+00 -0.9270649E-01
57 -2.702857 2.428619 0.714374 0.1684079E+00 0.6570357E+00 0.1528925E+01 0.5386354E+01 0.3469125E-01 0.2569654E+00 -0.3496719E+00 -0.9270649E-01
66 0.264161 1.039304 -3.469793 0.9194883E-01 0.3729037E+00 0.4154010E+00 0.3461467E+01 0.1697282E-01 0.1159337E+00 -0.1386415E+00 -0.2270776E-01
67 0.264161 1.039304 3.469793 0.9194883E-01 0.3729037E+00 0.4154010E+00 0.3461467E+01 0.1697282E-01 0.1159337E+00 -0.1386415E+00 -0.2270776E-01
68 0.117502 3.016116 1.563700 0.1338125E+00 0.5591827E+00 0.9894501E+00 0.4314072E+01 0.1226371E-01 0.1937119E+00 -0.2476281E+00 -0.5391621E-01
69 0.117502 3.016116 -1.563700 0.1338125E+00 0.5591827E+00 0.9894501E+00 0.4314072E+01 0.1226371E-01 0.1937119E+00 -0.2476281E+00 -0.5391621E-01
72 0.732470 2.422685 -2.694512 0.1688463E+00 0.6579345E+00 0.1537778E+01 0.5402355E+01 0.3462890E-01 0.2577556E+00 -0.3510275E+00 -0.9327194E-01
73 1.294846 3.024195 -0.882835 0.1372782E+00 0.5738467E+00 0.1048171E+01 0.4386856E+01 0.1321457E-01 0.2005321E+00 -0.2576025E+00 -0.5707039E-01
74 1.294846 3.024195 0.882835 0.1372782E+00 0.5738467E+00 0.1048171E+01 0.4386856E+01 0.1321457E-01 0.2005321E+00 -0.2576025E+00 -0.5707039E-01
75 0.732470 2.422685 2.694512 0.1688463E+00 0.6579345E+00 0.1537778E+01 0.5402355E+01 0.3462890E-01 0.2577556E+00 -0.3510275E+00 -0.9327195E-01
76 1.287375 3.773212 -2.232897 0.2235114E+00 0.8096593E+00 0.2644105E+01 0.7006110E+01 0.7769377E-03 0.3713000E+00 -0.5401851E+00 -0.1688852E+00
78 1.287375 3.773212 2.232897 0.2235114E+00 0.8096593E+00 0.2644105E+01 0.7006110E+01 0.7769377E-03 0.3713000E+00 -0.5401851E+00 -0.1688852E+00
79 0.893280 1.622028 -1.568218 0.2978710E-01 0.1083255E+00 0.2564529E-01 0.1820803E+01 0.4109045E-01 0.2627255E-01 -0.2546373E-01 0.8088163E-03
80 1.975532 2.433430 -1.980803 0.1737408E+00 0.6773668E+00 0.1634554E+01 0.5503329E+01 0.3853453E-01 0.2682183E+00 -0.3670949E+00 -0.9887661E-01
81 1.975532 2.433430 1.980803 0.1737408E+00 0.6773668E+00 0.1634554E+01 0.5503329E+01 0.3853453E-01 0.2682183E+00 -0.3670949E+00 -0.9887661E-01
89 1.124589 -0.068538 3.527018 0.1359142E+00 0.5283511E+00 0.9627029E+00 0.4685958E+01 0.3647373E-01 0.1912182E+00 -0.2503485E+00 -0.5913037E-01
91 1.124589 -0.068538 -3.527018 0.1359142E+00 0.5283511E+00 0.9627029E+00 0.4685958E+01 0.3647373E-01 0.1912182E+00 -0.2503485E+00 -0.5913037E-01
94 1.880910 0.160428 -1.548333 0.3604769E-01 0.1360761E+00 0.4507540E-01 0.1992020E+01 0.3423346E-01 0.3397378E-01 -0.3392853E-01 0.4524651E-04
95 1.880910 0.160428 1.548333 0.3604769E-01 0.1360761E+00 0.4507540E-01 0.1992020E+01 0.3423346E-01 0.3397378E-01 -0.3392853E-01 0.4524651E-04
96 0.389125 0.163759 -2.381893 0.4590212E-01 0.1701417E+00 0.7628158E-01 0.2383363E+01 0.1924308E-01 0.4525319E-01 -0.4797094E-01 -0.2717754E-02
98 0.389125 0.163759 2.381893 0.4590212E-01 0.1701417E+00 0.7628158E-01 0.2383363E+01 0.1924308E-01 0.4525319E-01 -0.4797094E-01 -0.2717754E-02
100 -2.291357 0.155088 0.848667 0.4473456E-01 0.1659326E+00 0.7171356E-01 0.2341100E+01 0.1957342E-01 0.4384148E-01 -0.4619980E-01 -0.2358319E-02
101 -3.153790 1.044863 -1.511335 0.9151736E-01 0.3705475E+00 0.4100291E+00 0.3456275E+01 0.1620504E-01 0.1151210E+00 -0.1376052E+00 -0.2248414E-01
103 -3.153790 1.044863 1.511335 0.9151736E-01 0.3705475E+00 0.4100291E+00 0.3456275E+01 0.1620504E-01 0.1151210E+00 -0.1376052E+00 -0.2248414E-01
105 0.012525 -0.997375 3.421196 0.2230808E+00 0.8748566E+00 0.2798535E+01 0.6463184E+01 0.8233457E-02 0.3814077E+00 -0.5441013E+00 -0.1626936E+00
106 0.012525 -0.997375 -3.421196 0.2230808E+00 0.8748566E+00 0.2798535E+01 0.6463184E+01 0.8233457E-02 0.3814077E+00 -0.5441013E+00 -0.1626936E+00
107 -0.007458 -0.851694 0.000000 0.2300377E+00 0.1078800E+01 0.3761426E+01 0.5516585E+01 0.5356956E-03 0.4277707E+00 -0.5858412E+00 -0.1580706E+00
109 3.001201 -0.987459 1.710859 0.2130782E+00 0.8265906E+00 0.2505330E+01 0.6337059E+01 0.1091503E-01 0.3560215E+00 -0.5053954E+00 -0.1493739E+00
110 2.528771 -0.072102 -2.727406 0.1279491E+00 0.4924954E+00 0.8252873E+00 0.4545758E+01 0.4274151E-01 0.1753644E+00 -0.2276050E+00 -0.5224058E-01
111 2.528771 -0.072102 2.727406 0.1279491E+00 0.4924954E+00 0.8252873E+00 0.4545758E+01 0.4274151E-01 0.1753644E+00 -0.2276050E+00 -0.5224058E-01
112 3.973802 0.003993 -2.216786 0.2104016E+00 0.7693701E+00 0.2334321E+01 0.6666425E+01 0.1538510E-01 0.3419345E+00 -0.4915265E+00 -0.1495920E+00
113 3.243979 0.163480 -0.878001 0.1313867E+00 0.5348998E+00 0.9224795E+00 0.4374478E+01 0.7498847E-02 0.1866461E+00 -0.2395672E+00 -0.5292115E-01
114 3.243979 0.163480 0.878001 0.1313867E+00 0.5348998E+00 0.9224795E+00 0.4374478E+01 0.7498847E-02 0.1866461E+00 -0.2395672E+00 -0.5292115E-01
115 3.973802 0.003993 2.216786 0.2104016E+00 0.7693701E+00 0.2334321E+01 0.6666425E+01 0.1538510E-01 0.3419345E+00 -0.4915265E+00 -0.1495920E+00
116 -0.857901 0.156273 3.212946 0.1401018E+00 0.5812259E+00 0.1094937E+01 0.4480648E+01 0.6723418E-02 0.2053822E+00 -0.2654579E+00 -0.6007571E-01
117 -0.049713 0.010417 -4.514656 0.2208314E+00 0.8185643E+00 0.2626769E+01 0.6791960E+01 0.1826278E-01 0.3680797E+00 -0.5315183E+00 -0.1634386E+00
118 -0.049713 0.010417 4.514656 0.2208314E+00 0.8185643E+00 0.2626769E+01 0.6791960E+01 0.1826278E-01 0.3680797E+00 -0.5315183E+00 -0.1634386E+00
121 0.893280 1.622028 1.568218 0.2978710E-01 0.1083255E+00 0.2564529E-01 0.1820803E+01 0.4109045E-01 0.2627255E-01 -0.2546373E-01 0.8088163E-03
122 2.941373 -1.695007 0.000000 0.6002710E-02 0.2374180E-01 0.9113493E-03 0.5754556E+00 0.9280112E+00 0.4526231E-02 -0.3117012E-02 0.1409218E-02
125 2.900113 1.038121 -1.966599 0.8032285E-01 0.3250385E+00 0.3057727E+00 0.3170129E+01 0.1621101E-01 0.9710699E-01 -0.1129544E+00 -0.1584737E-01
126 2.900113 1.038121 1.966599 0.8032285E-01 0.3250385E+00 0.3057727E+00 0.3170129E+01 0.1621101E-01 0.9710699E-01 -0.1129544E+00 -0.1584737E-01
127 -0.613745 0.010029 0.000000 0.1782245E+00 0.4769150E+00 0.1327614E+01 0.8155512E+01 0.3004825E-02 0.2415477E+00 -0.3638667E+00 -0.1223190E+00
129 3.001201 -0.987459 -1.710859 0.2130782E+00 0.8265906E+00 0.2505330E+01 0.6337059E+01 0.1091503E-01 0.3560215E+00 -0.5053954E+00 -0.1493739E+00
131 -3.001117 -0.992368 -1.717652 0.2230960E+00 0.8740512E+00 0.2795690E+01 0.6469875E+01 0.8627401E-02 0.3813003E+00 -0.5440878E+00 -0.1627875E+00
132 -3.001117 -0.992368 1.717652 0.2230960E+00 0.8740512E+00 0.2795690E+01 0.6469875E+01 0.8627401E-02 0.3813003E+00 -0.5440878E+00 -0.1627875E+00
133 -0.857901 0.156273 -3.212946 0.1401018E+00 0.5812259E+00 0.1094937E+01 0.4480648E+01 0.6723418E-02 0.2053822E+00 -0.2654579E+00 -0.6007571E-01
134 0.278728 0.021068 0.516764 0.1813801E+00 0.5017961E+00 0.1423029E+01 0.7981207E+01 0.4461314E-02 0.2505051E+00 -0.3755612E+00 -0.1250561E+00
135 0.278728 0.021068 -0.516764 0.1813801E+00 0.5017961E+00 0.1423029E+01 0.7981207E+01 0.4461314E-02 0.2505051E+00 -0.3755612E+00 -0.1250561E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -0.513318 1.538065 0.823453 0.6389327E-02 0.2554741E-01 0.4905615E-03 0.5934146E+00 -0.1382672E+01 0.4889576E-02 -0.3392301E-02 0.1497275E-02
59 -0.513318 1.538065 -0.823453 0.6389327E-02 0.2554741E-01 0.4905615E-03 0.5934146E+00 -0.1382672E+01 0.4889576E-02 -0.3392301E-02 0.1497275E-02
60 -1.212559 1.727317 -2.090901 0.4692550E-02 0.1910389E-01 0.4388905E-03 0.4744306E+00 -0.4605710E+01 0.3561627E-02 -0.2347281E-02 0.1214346E-02
63 -1.212559 1.727317 2.090901 0.4692550E-02 0.1910389E-01 0.4388905E-03 0.4744306E+00 -0.4605710E+01 0.3561627E-02 -0.2347281E-02 0.1214346E-02
64 -2.295897 1.232648 0.628808 0.2194415E-01 0.8483245E-01 0.1019981E-01 0.1397169E+01 -0.6018104E+01 0.1907730E-01 -0.1694648E-01 0.2130818E-02
65 -2.295897 1.232648 -0.628808 0.2194415E-01 0.8483245E-01 0.1019981E-01 0.1397169E+01 -0.6018104E+01 0.1907730E-01 -0.1694648E-01 0.2130818E-02
70 -0.004494 3.119985 -0.000000 0.1285906E-01 0.6450831E-01 0.2765683E-02 0.7539563E+00 -0.1241984E+01 0.1277790E-01 -0.9428730E-02 0.3349174E-02
71 0.945353 1.551014 -0.000000 0.6283962E-02 0.2510172E-01 0.4707240E-03 0.5874428E+00 -0.1376785E+01 0.4798030E-02 -0.3320629E-02 0.1477401E-02
77 2.429102 1.749130 0.000000 0.4568905E-02 0.1864578E-01 0.4174526E-03 0.4649285E+00 -0.4370602E+01 0.3468836E-02 -0.2276228E-02 0.1192608E-02
83 1.834261 1.053864 -1.669875 0.2008548E-01 0.7557761E-01 0.7381344E-02 0.1353185E+01 -0.3170595E+01 0.1685754E-01 -0.1482067E-01 0.2036864E-02
84 1.834261 1.053864 1.669875 0.2008548E-01 0.7557761E-01 0.7381344E-02 0.1353185E+01 -0.3170595E+01 0.1685754E-01 -0.1482067E-01 0.2036864E-02
85 -2.765204 0.105235 0.000000 0.2606133E-01 0.1021495E+00 0.1462065E-01 0.1545389E+01 -0.4931655E+01 0.2360245E-01 -0.2166752E-01 0.1934928E-02
86 -0.920164 0.247404 -1.544352 0.8855393E-02 0.3800464E-01 0.1088439E-02 0.6872629E+00 -0.1384103E+01 0.7422406E-02 -0.5343652E-02 0.2078754E-02
87 -0.920164 0.247404 1.544352 0.8855393E-02 0.3800464E-01 0.1088439E-02 0.6872629E+00 -0.1384103E+01 0.7422406E-02 -0.5343652E-02 0.2078754E-02
90 1.537142 0.110238 -2.261511 0.2406744E-01 0.9219173E-01 0.1120444E-01 0.1499585E+01 -0.3354420E+01 0.2112568E-01 -0.1920342E-01 0.1922256E-02
92 1.801089 0.262304 -0.000000 0.7994097E-02 0.3357220E-01 0.8684829E-03 0.6560179E+00 -0.1406019E+01 0.6513031E-02 -0.4633013E-02 0.1880018E-02
93 1.537142 0.110238 2.261511 0.2406744E-01 0.9219173E-01 0.1120444E-01 0.1499585E+01 -0.3354420E+01 0.2112568E-01 -0.1920342E-01 0.1922256E-02
97 1.928536 -1.598465 0.000000 0.2858576E-02 0.1021021E-01 0.6000445E-04 0.3885928E+00 -0.1133148E+01 0.1867019E-02 -0.1181486E-02 0.6855338E-03
104 -3.345587 1.246286 0.000000 0.1232301E-01 0.5762577E-01 0.2089432E-02 0.7861842E+00 -0.1214788E+01 0.1149198E-01 -0.8577521E-02 0.2914461E-02
108 2.981850 -1.456957 0.000000 0.5917625E-02 0.2569891E-01 0.7279743E-03 0.5191317E+00 -0.2306580E+01 0.4839031E-02 -0.3253335E-02 0.1585696E-02
119 1.682812 1.243692 2.885686 0.1212049E-01 0.5627987E-01 0.2028928E-02 0.7830581E+00 -0.1230687E+01 0.1121624E-01 -0.8362523E-02 0.2853722E-02
120 1.682812 1.243692 -2.885686 0.1212049E-01 0.5627987E-01 0.2028928E-02 0.7830581E+00 -0.1230687E+01 0.1121624E-01 -0.8362523E-02 0.2853722E-02
123 0.581319 1.231795 -2.296391 0.2231936E-01 0.8678507E-01 0.1063085E-01 0.1404875E+01 -0.5764318E+01 0.1954427E-01 -0.1739227E-01 0.2151998E-02
124 0.581319 1.231795 2.296391 0.2231936E-01 0.8678507E-01 0.1063085E-01 0.1404875E+01 -0.5764318E+01 0.1954427E-01 -0.1739227E-01 0.2151998E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -0.959460 1.355053 -1.600908 0.3882591E-02 0.1620350E-01 0.1171880E-03 0.4078875E+00 -0.2067908E+00 0.2975967E-02 -0.1901059E-02 0.1074908E-02
62 -0.959460 1.355053 1.600908 0.3882591E-02 0.1620350E-01 0.1171880E-03 0.4078875E+00 -0.2067908E+00 0.2975967E-02 -0.1901059E-02 0.1074908E-02
82 1.945359 -1.275226 0.000000 0.2811440E-02 0.1065511E-01 0.4941079E-04 0.3621901E+00 -0.8224123E+00 0.1936651E-02 -0.1209524E-02 0.7271269E-03
88 -0.011640 1.814888 -0.000000 0.3716992E-02 0.1493304E-01 0.8145469E-04 0.4115769E+00 -0.9360250E-01 0.2744927E-02 -0.1756594E-02 0.9883325E-03
99 1.859534 1.350928 -0.000000 0.3687753E-02 0.1530621E-01 0.1024795E-03 0.3962918E+00 -0.2520066E+00 0.2803774E-02 -0.1780995E-02 0.1022779E-02
102 -2.968851 1.079900 -0.000000 0.1154988E-01 0.5233893E-01 0.1015627E-02 0.7769940E+00 -0.4587789E+00 0.1041761E-01 -0.7750497E-02 0.2667118E-02
128 1.494533 1.067122 2.537206 0.1124089E-01 0.5045155E-01 0.9416836E-03 0.7704412E+00 -0.3802077E+00 0.1002817E-01 -0.7443459E-02 0.2584715E-02
130 1.494533 1.067122 -2.537206 0.1124089E-01 0.5045155E-01 0.9416836E-03 0.7704412E+00 -0.3802077E+00 0.1002817E-01 -0.7443459E-02 0.2584715E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 98 1 13 2.414859 2.416117 27
2 116 1 24 1.939284 1.939632 23
3 105 1 26 1.770115 1.770164 23
4 67 1 33 2.120674 2.121106 25
5 89 1 39 1.963221 1.963700 23
6 118 1 41 1.775193 1.775212 25
7 115 2 5 1.767485 1.767525 23
8 96 3 15 2.414859 2.416149 29
9 106 3 23 1.770115 1.770162 22
10 133 3 25 1.939284 1.939633 23
11 91 3 34 1.963221 1.963725 25
12 66 3 40 2.120674 2.121108 25
13 117 3 43 1.775193 1.775215 24
14 55 4 16 2.619685 2.620522 29
15 52 4 22 1.946359 1.946789 23
16 54 4 27 1.946359 1.946834 25
17 57 4 35 1.879835 1.880238 24
18 56 4 38 1.879835 1.880240 25
19 53 4 44 1.770263 1.770266 21
20 95 5 13 2.499354 2.500570 29
21 114 5 18 1.942973 1.943542 23
22 109 5 28 1.761523 1.761647 22
23 126 5 29 2.155334 2.155988 25
24 111 5 39 1.964343 1.965031 23
25 76 6 8 1.770666 1.770669 21
26 79 6 15 2.600720 2.601873 29
27 73 6 20 1.949438 1.949870 23
28 69 6 27 1.959945 1.960411 25
29 80 6 31 1.867841 1.868195 22
30 72 6 40 1.878866 1.879252 23
31 47 7 9 1.774640 1.774660 22
32 51 7 16 2.425956 2.427176 27
33 131 7 19 1.770141 1.770188 22
34 45 7 25 1.938610 1.938960 23
35 48 7 32 1.961040 1.961532 23
36 101 7 38 2.122824 2.123292 27
37 100 10 16 2.425956 2.427176 27
38 132 10 17 1.770141 1.770190 22
39 46 10 24 1.938610 1.938959 23
40 49 10 32 1.961040 1.961556 25
41 103 10 35 2.122824 2.123257 25
42 50 10 37 1.774640 1.774659 23
43 121 11 13 2.600720 2.601871 29
44 74 11 20 1.949438 1.949869 23
45 68 11 22 1.959945 1.960410 24
46 81 11 29 1.867841 1.868195 22
47 75 11 33 1.878866 1.879251 23
48 78 11 42 1.770666 1.770669 23
49 94 12 15 2.499354 2.500572 29
50 113 12 18 1.942973 1.943543 23
51 129 12 21 1.761523 1.761646 22
52 112 12 30 1.767485 1.767523 23
53 125 12 31 2.155334 2.155997 29
54 110 12 34 1.964343 1.965032 23
55 134 13 36 1.610690 1.610713 21
56 107 14 36 1.494500 1.494500 19
57 135 15 36 1.610690 1.610713 21
58 127 16 36 1.618646 1.618657 22
59 122 21 28 3.151063 3.160147 33

Timing

Factor
Cpu 20438.41
System 232.89
Elapsed 21105.06


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