GENERAL INFO

Title: /AsMoW As01Mo04W05O31-2H-iso-24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115822
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo4O31W5
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: -1
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 0.75
System 0.05
Elapsed 2.00

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.06
Elapsed 1.76

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.06
Elapsed 1.93

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.36

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.08
Elapsed 3.01

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -293.5227 eV
Kinetic Energy 317.3484 eV
Coulomb (Steric+OrbInt) Energy -91.7383 eV
XC Energy -273.9520 eV
Solvation -2.6664 eV
Total Bonding Energy -344.5309 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060492
Orthogonalized Fragments: 0.00045827998979
SCF: 0.00025438361125

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
-1.73502023 7.02813152 5.81850310 9.28762112

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.86493271 -30.65078531 -3.20460189 -9.14694792 11.91622893 32.01188063

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.331987 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.470 40.393 201.084 289.947
Internal Energy (kcal.mol-1): 0.889 0.889 108.476 110.254
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 177.129 183.091
G (kJ.mol-1 // kcal.mol-1) -33140.1 // -7920.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.614338 -2.768930 2.129287
W -0.788507 3.683175 -0.632788
W 3.457077 0.614776 0.370829
W -2.137248 -2.095722 0.193588
W 2.148454 3.356899 1.806729
O -3.017791 -3.366553 -0.594052
O 1.946385 1.522702 -3.933676
O 2.705694 4.932561 2.214419
O -0.185391 -1.019908 0.718211
O -1.524702 1.055152 2.183772
O -0.512374 1.424242 -0.482138
O 1.289878 1.161719 1.524811
O 0.445159 0.877922 4.411838
O -2.315352 -0.596002 -1.084248
O 2.236917 -3.157696 -2.127276
O 1.108730 -0.572933 -2.141652
O 5.093104 0.477988 -0.136400
O 2.732444 -0.981332 -0.120478
O -2.008624 3.738840 0.813573
O 1.383197 -1.288223 3.036387
O 0.704255 3.727727 0.625938
O -0.872849 5.295692 -1.205977
O 2.559572 1.426830 -1.198845
O -3.265156 -1.467243 1.347138
O -0.351879 -2.776623 -1.178176
O -3.540027 0.826486 -3.194288
O -0.754099 0.905102 -3.192646
O 2.361825 2.452081 3.423257
O 1.624253 -3.177000 0.685135
O -2.213975 2.816480 -1.712417
O 3.567722 0.296356 2.242253
O 3.063438 0.074265 4.963944
O 3.520441 2.646595 0.860122
O -1.117155 -3.173647 1.569428
O 0.474038 3.088698 -2.105852
O 0.935240 -4.062295 3.218065
Mo 1.160179 1.364681 -2.426902
Mo 2.113006 0.432806 3.600280
Mo 1.313556 -2.134316 -1.110439
Mo -2.211317 0.964751 -2.123161
As -0.353524 0.692547 1.102651
H -2.448112 4.587809 1.030459
H 0.439278 0.791342 5.390997

Total CPs

Type CP Number
3,-3 43
3,+1 21
3,-1 60
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.614338 -2.768930 2.129287 0.4361415E+07
2 -0.788507 3.683175 -0.632788 0.4361414E+07
3 3.457077 0.614776 0.370829 0.4361414E+07
4 -2.137248 -2.095722 0.193588 0.4361414E+07
5 2.148454 3.356899 1.806729 0.4361415E+07
6 -3.017791 -3.366553 -0.594052 0.3193751E+03
7 1.946385 1.522702 -3.933676 0.3196057E+03
8 2.705694 4.932561 2.214419 0.3194415E+03
9 -0.185391 -1.019908 0.718211 0.3190102E+03
10 -1.524702 1.055152 2.183772 0.3194162E+03
11 -0.512374 1.424242 -0.482138 0.3189963E+03
12 1.289878 1.161719 1.524811 0.3189870E+03
13 0.445159 0.877922 4.411838 0.3188880E+03
14 -2.315352 -0.596002 -1.084248 0.3188557E+03
15 2.236917 -3.157696 -2.127276 0.3195676E+03
16 1.108730 -0.572933 -2.141652 0.3189993E+03
17 5.093104 0.477988 -0.136400 0.3194503E+03
18 2.732444 -0.981332 -0.120478 0.3190039E+03
19 -2.008624 3.738840 0.813573 0.3187398E+03
20 1.383197 -1.288223 3.036387 0.3188571E+03
21 0.704255 3.727727 0.625938 0.3187984E+03
22 -0.872849 5.295692 -1.205977 0.3194919E+03
23 2.559572 1.426830 -1.198845 0.3189832E+03
24 -3.265156 -1.467243 1.347138 0.3194090E+03
25 -0.351879 -2.776623 -1.178176 0.3192974E+03
26 -3.540027 0.826486 -3.194288 0.3195779E+03
27 -0.754099 0.905102 -3.192646 0.3192150E+03
28 2.361825 2.452081 3.423257 0.3190675E+03
29 1.624253 -3.177000 0.685135 0.3191108E+03
30 -2.213975 2.816480 -1.712417 0.3190766E+03
31 3.567722 0.296356 2.242253 0.3190605E+03
32 3.063438 0.074265 4.963944 0.3196528E+03
33 3.520441 2.646595 0.860122 0.3190947E+03
34 -1.117155 -3.173647 1.569428 0.3189872E+03
35 0.474038 3.088698 -2.105852 0.3191005E+03
36 0.935240 -4.062295 3.218065 0.3194378E+03
37 1.160179 1.364681 -2.426902 0.1240647E+06
38 2.113006 0.432806 3.600280 0.1240647E+06
39 1.313556 -2.134316 -1.110439 0.1240646E+06
40 -2.211317 0.964751 -2.123161 0.1240649E+06
41 -0.353524 0.692547 1.102651 0.4276111E+05
42 -2.448112 4.587809 1.030459 0.4510861E+00
43 0.439278 0.791342 5.390997 0.4520472E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 0.733860 -0.370473 1.979684 0.1019980E-01 0.4036293E-01 0.1335453E-02 0.8189988E+00 -0.1470630E+01 0.8104538E-02 -0.6118343E-02 0.1986194E-02
45 -0.342625 1.213143 -1.828535 0.2008268E-01 0.7143447E-01 0.5654396E-02 0.1431335E+01 -0.2081026E+01 0.1616602E-01 -0.1447343E-01 0.1692594E-02
48 1.447304 2.487425 -0.369392 0.4100094E-02 0.1683574E-01 0.2627716E-03 0.4299032E+00 -0.1608292E+01 0.3107529E-02 -0.2006123E-02 0.1101406E-02
51 0.365305 2.238991 0.678876 0.1096027E-01 0.4437188E-01 0.1549289E-02 0.8398613E+00 -0.1423394E+01 0.8948073E-02 -0.6803175E-02 0.2144897E-02
52 -1.333711 2.336437 0.975057 0.6686566E-02 0.2647905E-01 0.6728392E-03 0.6176124E+00 -0.1740216E+01 0.5094583E-02 -0.3569403E-02 0.1525180E-02
54 -0.694570 -2.068780 1.105325 0.3287669E-01 0.1364913E+00 0.2744347E-01 0.1703420E+01 -0.9434935E+01 0.3243613E-01 -0.3074944E-01 0.1686693E-02
56 -1.234133 -0.045604 -0.170600 0.1111093E-01 0.4431126E-01 0.1626755E-02 0.8603662E+00 -0.1481266E+01 0.8973706E-02 -0.6869597E-02 0.2104109E-02
57 0.303748 -0.118687 -0.711858 0.6062345E-02 0.2335043E-01 0.4053855E-03 0.5948206E+00 -0.1372399E+01 0.4470461E-02 -0.3103313E-02 0.1367148E-02
58 1.198712 1.266766 -0.207152 0.6556250E-02 0.2547330E-01 0.4721049E-03 0.6212797E+00 -0.1351298E+01 0.4904968E-02 -0.3441612E-02 0.1463357E-02
63 -1.428672 1.911216 -1.183834 0.3082246E-01 0.1242915E+00 0.2022269E-01 0.1679902E+01 -0.3240657E+01 0.2941515E-01 -0.2775742E-01 0.1657727E-02
67 0.735613 -2.007299 0.375023 0.1935712E-01 0.6735788E-01 0.4555256E-02 0.1427664E+01 -0.1801384E+01 0.1523317E-01 -0.1362686E-01 0.1606305E-02
68 0.107898 0.849624 2.908613 0.7086901E-02 0.2857031E-01 0.7598268E-03 0.6306554E+00 -0.1671590E+01 0.5512469E-02 -0.3882361E-02 0.1630108E-02
71 2.057775 -0.936695 1.474701 0.4318756E-02 0.1749808E-01 0.3049254E-03 0.4510456E+00 -0.1889512E+01 0.3245198E-02 -0.2115876E-02 0.1129322E-02
81 0.027488 -1.817151 -0.268648 0.2492554E-01 0.9642458E-01 0.1308119E-01 0.1519963E+01 -0.5454921E+01 0.2217750E-01 -0.2024886E-01 0.1928642E-02
88 1.362597 -0.310530 0.569802 0.6677769E-02 0.2615160E-01 0.5068872E-03 0.6239751E+00 -0.1369344E+01 0.5038514E-02 -0.3539129E-02 0.1499385E-02
91 2.096698 -0.036686 -1.128566 0.1174469E-01 0.5842780E-01 0.2307067E-02 0.7156976E+00 -0.1269626E+01 0.1148033E-01 -0.8353702E-02 0.3126623E-02
97 2.464675 1.689397 1.102778 0.2262352E-01 0.7782905E-01 0.6840041E-02 0.1602279E+01 -0.2107654E+01 0.1816750E-01 -0.1687774E-01 0.1289759E-02
99 1.837012 1.595598 2.579906 0.2998504E-01 0.1188481E+00 0.1837940E-01 0.1678013E+01 -0.3050040E+01 0.2811754E-01 -0.2652306E-01 0.1594481E-02
104 2.472816 0.736264 1.624627 0.2857868E-01 0.1112412E+00 0.1718613E-01 0.1654822E+01 -0.4401906E+01 0.2621038E-01 -0.2461046E-01 0.1599916E-02
116 0.196870 1.909058 -1.431349 0.2708472E-01 0.1054292E+00 0.1329547E-01 0.1596588E+01 -0.2405776E+01 0.2458516E-01 -0.2281302E-01 0.1772141E-02
120 -0.520737 -1.905318 -0.181390 0.2466514E-01 0.9459954E-01 0.1218534E-01 0.1522405E+01 -0.3765334E+01 0.2176737E-01 -0.1988486E-01 0.1882513E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.923446 0.891091 -2.695336 0.2425651E+00 0.8784128E+00 0.3144900E+01 0.7401081E+01 0.4546692E-02 0.4172857E+00 -0.6149681E+00 -0.1976825E+00
49 -2.612036 -2.785307 -0.233670 0.2457971E+00 0.9060842E+00 0.3280610E+01 0.7335098E+01 0.2791922E-01 0.4279397E+00 -0.6293584E+00 -0.2014187E+00
50 -2.199407 1.940421 -1.891296 0.1511215E+00 0.5790046E+00 0.1184820E+01 0.5102797E+01 0.5468677E-01 0.2196067E+00 -0.2944623E+00 -0.7485558E-01
53 -1.678766 2.411866 1.412276 0.7569421E-02 0.3020041E-01 0.1624629E-02 0.6658423E+00 0.3738998E+00 0.5871265E-02 -0.4192427E-02 0.1678838E-02
55 -1.578648 -2.648841 0.914728 0.1160371E+00 0.4484133E+00 0.6818686E+00 0.4242247E+01 0.2757071E-01 0.1539972E+00 -0.1958911E+00 -0.4189388E-01
59 -1.429337 0.936488 -2.681908 0.1886336E+00 0.6984298E+00 0.1873215E+01 0.6121467E+01 0.5678658E-01 0.2945473E+00 -0.4144871E+00 -0.1199398E+00
60 -1.347732 1.190198 -1.255517 0.4456079E-01 0.1811806E+00 0.7879292E-01 0.2130212E+01 0.4107833E-01 0.4627815E-01 -0.4726115E-01 -0.9829989E-03
61 -1.532158 3.203035 -1.200021 0.1289027E+00 0.4876366E+00 0.8390742E+00 0.4648225E+01 0.2150592E-01 0.1757163E+00 -0.2295234E+00 -0.5380714E-01
62 -1.442890 3.738768 0.131079 0.1626844E+00 0.6449994E+00 0.1471902E+01 0.5179611E+01 0.1270190E+00 0.2467018E+00 -0.3321538E+00 -0.8545196E-01
64 -1.136550 -1.514427 0.466050 0.6275335E-01 0.2386218E+00 0.1616567E+00 0.2861747E+01 0.1884808E-01 0.6822344E-01 -0.7679142E-01 -0.8567987E-02
65 -1.193038 -2.434235 -0.511886 0.5235905E-01 0.2022302E+00 0.1108688E+00 0.2497009E+01 0.4009842E-01 0.5474548E-01 -0.5893340E-01 -0.4187925E-02
66 0.305599 1.398171 -1.419616 0.3120496E-01 0.1213276E+00 0.3144060E-01 0.1756682E+01 0.1916434E+00 0.2910185E-01 -0.2787179E-01 0.1230052E-02
69 -0.445646 0.926920 3.262049 0.8599105E-02 0.3509387E-01 0.2242689E-02 0.7087133E+00 0.2817556E+00 0.6885291E-02 -0.4997114E-02 0.1888177E-02
70 -0.925660 0.869953 1.631374 0.2131578E+00 0.6243839E+00 0.1828312E+01 0.8394541E+01 0.2231916E-02 0.3224563E+00 -0.4888167E+00 -0.1663604E+00
72 -0.313322 -2.968308 1.821797 0.1745353E+00 0.6677483E+00 0.1633242E+01 0.5625216E+01 0.6409577E-01 0.2678009E+00 -0.3686647E+00 -0.1008638E+00
73 -0.431914 1.043672 0.341644 0.1639717E+00 0.4101405E+00 0.9436854E+00 0.8253320E+01 0.5821602E-02 0.2093993E+00 -0.3162635E+00 -0.1068642E+00
74 0.198816 -1.841592 1.420095 0.4924733E-01 0.1925710E+00 0.9269137E-01 0.2367701E+01 0.4767844E-01 0.5109309E-01 -0.5404345E-01 -0.2950354E-02
75 -0.272347 -0.130322 0.920799 0.1604211E+00 0.3906902E+00 0.8759136E+00 0.8353785E+01 0.9795007E-02 0.2011043E+00 -0.3045360E+00 -0.1034317E+00
76 0.150210 1.125142 -2.798476 0.8757038E-01 0.3456826E+00 0.3650799E+00 0.3442424E+01 0.9374765E-02 0.1071965E+00 -0.1279724E+00 -0.2077587E-01
77 1.663658 0.797951 2.533285 0.5220636E-01 0.2053080E+00 0.1110367E+00 0.2447633E+01 0.2346159E-01 0.5515628E-01 -0.5898555E-01 -0.3829276E-02
78 0.003339 3.694857 0.037044 0.1337942E+00 0.5662252E+00 0.1012421E+01 0.4259440E+01 0.3062806E-01 0.1948626E+00 -0.2481690E+00 -0.5330634E-01
79 -0.645300 2.509834 -0.522778 0.6402771E-01 0.2478324E+00 0.1720426E+00 0.2849280E+01 0.2744792E-01 0.7072806E-01 -0.7949802E-01 -0.8769958E-02
80 -0.185525 -1.855724 -0.240886 0.2503448E-01 0.1019824E+00 0.1653800E-01 0.1447612E+01 0.6404271E+01 0.2314836E-01 -0.2080112E-01 0.2347243E-02
82 0.530856 -1.564838 -0.174610 0.2803460E-01 0.1091487E+00 0.2409704E-01 0.1633372E+01 0.2690701E+00 0.2561980E-01 -0.2395243E-01 0.1667372E-02
84 -0.121590 3.347355 -1.401755 0.1155395E+00 0.4594929E+00 0.6879419E+00 0.4110408E+01 0.2729475E-01 0.1552781E+00 -0.1956830E+00 -0.4040489E-01
85 0.435277 0.919653 1.304826 0.1611085E+00 0.3968896E+00 0.8936297E+00 0.8282108E+01 0.3373827E-02 0.2031100E+00 -0.3069976E+00 -0.1038876E+00
86 2.861758 0.368736 2.866526 0.1183584E+00 0.4773817E+00 0.7261714E+00 0.4118566E+01 0.4633662E-01 0.1614856E+00 -0.2036258E+00 -0.4214020E-01
87 0.444973 0.809277 5.172468 0.3298305E+00 -0.1757773E+01 0.6251418E+01 -0.6172603E+01 0.4744848E-02 0.1591226E+00 -0.7576884E+00 -0.5985658E+00
89 1.208667 -1.297088 -1.640577 0.1508517E+00 0.6288978E+00 0.1274018E+01 0.4683998E+01 0.2136755E-01 0.2275561E+00 -0.2978878E+00 -0.7033168E-01
90 1.020685 -1.972832 2.606631 0.1529142E+00 0.6518860E+00 0.1346322E+01 0.4622261E+01 0.1951406E-01 0.2341971E+00 -0.3054227E+00 -0.7122562E-01
92 1.808052 -2.683478 -1.654932 0.2430041E+00 0.8481104E+00 0.3073389E+01 0.7688650E+01 0.1102241E-01 0.4130527E+00 -0.6140779E+00 -0.2010251E+00
93 0.781577 2.267514 -2.240303 0.1567234E+00 0.6035057E+00 0.1284563E+01 0.5201817E+01 0.4895310E-01 0.2313895E+00 -0.3119027E+00 -0.8051312E-01
94 1.151114 -2.980385 1.346568 0.2012553E+00 0.7472155E+00 0.2177784E+01 0.6374011E+01 0.5747691E-01 0.3229842E+00 -0.4591646E+00 -0.1361804E+00
95 1.244196 0.666110 4.048715 0.1492241E+00 0.5758077E+00 0.1176541E+01 0.5024206E+01 0.1500377E+00 0.2165086E+00 -0.2890654E+00 -0.7255672E-01
96 1.128887 0.346041 -2.262081 0.1250602E+00 0.5253462E+00 0.8535066E+00 0.4102352E+01 0.1618254E-01 0.1773558E+00 -0.2233751E+00 -0.4601927E-01
98 1.580644 1.449465 -3.234926 0.2467045E+00 0.8624931E+00 0.3182427E+01 0.7753289E+01 0.4944787E-02 0.4223805E+00 -0.6291376E+00 -0.2067572E+00
100 2.047968 -1.523584 -0.588293 0.9268795E-01 0.3923064E+00 0.4474056E+00 0.3334468E+01 0.3911568E-01 0.1198899E+00 -0.1417033E+00 -0.2181335E-01
102 1.723116 -0.468219 3.293416 0.1259470E+00 0.5334989E+00 0.8754353E+00 0.4087513E+01 0.2773501E-01 0.1797783E+00 -0.2261819E+00 -0.4640357E-01
103 1.674378 2.227395 1.658031 0.5066760E-01 0.1984352E+00 0.9939719E-01 0.2409231E+01 0.3578268E-01 0.5299237E-01 -0.5637594E-01 -0.3383574E-02
105 1.375424 3.544954 1.177396 0.1518095E+00 0.6515399E+00 0.1333415E+01 0.4569168E+01 0.1928418E-01 0.2326314E+00 -0.3023779E+00 -0.6974647E-01
106 0.421915 -2.468363 -1.131996 0.2010778E+00 0.7479177E+00 0.2145308E+01 0.6358671E+01 0.6152320E-01 0.3228097E+00 -0.4586401E+00 -0.1358303E+00
107 2.254449 2.858607 2.664389 0.1746120E+00 0.6687678E+00 0.1636084E+01 0.5620755E+01 0.6425261E-01 0.2680855E+00 -0.3689790E+00 -0.1008935E+00
108 1.893673 1.380563 -1.766280 0.1585285E+00 0.6679072E+00 0.1429627E+01 0.4790813E+01 0.2797160E-01 0.2446437E+00 -0.3223105E+00 -0.7766685E-01
109 2.328212 0.891869 0.956078 0.3689685E-01 0.1359674E+00 0.4314530E-01 0.2072497E+01 0.8517100E-01 0.3440256E-01 -0.3481328E-01 -0.4107158E-03
110 2.234934 1.489116 3.480523 0.1065221E+00 0.3951151E+00 0.5338697E+00 0.4174669E+01 0.1439450E-01 0.1345806E+00 -0.1703825E+00 -0.3580186E-01
111 3.463166 1.680973 0.638482 0.9723300E-01 0.3921335E+00 0.4727987E+00 0.3613006E+01 0.2130425E-01 0.1243881E+00 -0.1507429E+00 -0.2635474E-01
112 2.969437 1.042420 -0.455203 0.1254868E+00 0.5219288E+00 0.8673345E+00 0.4152712E+01 0.3123920E-01 0.1772973E+00 -0.2241124E+00 -0.4681510E-01
113 -2.747901 -1.756147 0.818572 0.2476964E+00 0.9256326E+00 0.3376555E+01 0.7272895E+01 0.1960001E-01 0.4347733E+00 -0.6381384E+00 -0.2033651E+00
114 -2.260498 0.142663 -1.566900 0.1513748E+00 0.6470848E+00 0.1298780E+01 0.4578688E+01 0.2664344E-01 0.2312974E+00 -0.3008237E+00 -0.6952624E-01
115 -2.348873 4.401149 0.979679 0.3306444E+00 -0.1789660E+01 0.6379633E+01 -0.6087580E+01 0.3659310E-02 0.1556691E+00 -0.7587531E+00 -0.6030840E+00
117 -0.833195 4.556281 -0.946027 0.2595836E+00 0.9799779E+00 0.3781538E+01 0.7427779E+01 0.1896792E-02 0.4666238E+00 -0.6882531E+00 -0.2216293E+00
118 0.787346 -3.469456 2.719624 0.2546690E+00 0.9390774E+00 0.3536026E+01 0.7508249E+01 0.3188466E-02 0.4502974E+00 -0.6658254E+00 -0.2155280E+00
119 1.460542 -2.657523 -0.158591 0.9021829E-01 0.3560092E+00 0.3914549E+00 0.3512715E+01 0.2539176E-01 0.1114415E+00 -0.1338807E+00 -0.2243918E-01
121 2.880375 2.965726 1.297556 0.1996737E+00 0.7416548E+00 0.2147273E+01 0.6337910E+01 0.5089386E-01 0.3194650E+00 -0.4535164E+00 -0.1340513E+00
122 3.497795 0.453957 1.370123 0.1593211E+00 0.6134812E+00 0.1350561E+01 0.5259372E+01 0.3314620E-01 0.2366855E+00 -0.3200006E+00 -0.8331515E-01
123 4.344528 0.540728 0.095953 0.2570178E+00 0.9217351E+00 0.3533390E+01 0.7767461E+01 0.3246320E-02 0.4519367E+00 -0.6734397E+00 -0.2215030E+00
124 -2.220336 -1.297194 -0.480141 0.1242789E+00 0.5299028E+00 0.8719027E+00 0.4024815E+01 0.2448490E-01 0.1771822E+00 -0.2218886E+00 -0.4470647E-01
125 2.623780 0.241725 4.329754 0.2498702E+00 0.9247275E+00 0.3444947E+01 0.7386806E+01 0.3087070E-02 0.4387372E+00 -0.6462925E+00 -0.2075553E+00
126 2.449638 4.210541 2.028349 0.2550664E+00 0.9421254E+00 0.3551011E+01 0.7503429E+01 0.5042258E-02 0.4515697E+00 -0.6676080E+00 -0.2160383E+00
127 3.054955 -0.234329 0.100060 0.1894254E+00 0.7927536E+00 0.2105208E+01 0.5430900E+01 0.2980709E-01 0.3115158E+00 -0.4248432E+00 -0.1133274E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 1.150623 0.209267 -0.322457 0.3651509E-02 0.1422651E-01 0.7400334E-04 0.4194066E+00 -0.2303451E+00 0.2619698E-02 -0.1682767E-02 0.9369305E-03
83 1.297584 2.239247 -0.213220 0.4009270E-02 0.1643454E-01 0.1562513E-03 0.4242589E+00 -0.4724866E+00 0.3029612E-02 -0.1950587E-02 0.1079024E-02
101 1.698943 -0.762397 1.331057 0.4126252E-02 0.1666690E-01 0.1489641E-03 0.4388856E+00 -0.3455816E+00 0.3082602E-02 -0.1998480E-02 0.1084122E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 74 1 13 2.385326 2.387297 29
2 90 1 24 1.899070 1.899270 25
3 94 1 33 1.808874 1.809226 22
4 72 1 39 1.864217 1.864769 25
5 118 1 41 1.720816 1.720830 22
6 49 2 5 1.735150 1.735169 23
7 79 3 15 2.280729 2.282325 28
8 62 3 23 1.893078 1.894280 27
9 78 3 25 1.953130 1.953377 27
10 117 3 26 1.713438 1.713486 23
11 61 3 34 1.987138 1.988011 27
12 84 3 40 2.029124 2.029802 25
13 109 4 16 2.515467 2.516752 29
14 123 4 21 1.718306 1.718315 21
15 127 4 22 1.820450 1.820898 23
16 112 4 27 1.982127 1.982416 24
17 122 4 35 1.901541 1.902108 25
18 111 4 38 2.090863 2.091912 28
19 64 5 13 2.289619 2.290729 29
20 124 5 18 1.978319 1.978546 24
21 113 5 28 1.731427 1.731444 25
22 65 5 29 2.352213 2.352909 30
23 55 5 39 2.023721 2.024575 26
24 98 6 8 1.706885 1.706893 20
25 66 6 15 2.565753 2.567150 31
26 96 6 20 1.959173 1.959655 25
27 108 6 27 1.862870 1.863468 26
28 76 6 31 2.112354 2.113530 28
29 93 6 40 1.883108 1.883929 25
30 126 7 9 1.720302 1.720319 22
31 103 7 16 2.373909 2.375811 29
32 105 7 25 1.901970 1.902182 27
33 107 7 32 1.864774 1.865313 25
34 121 7 38 1.811890 1.812200 22
35 77 10 16 2.348707 2.350147 31
36 95 10 17 1.907477 1.908398 24
37 102 10 24 1.952572 1.952848 27
38 110 10 32 2.042234 2.043241 27
39 86 10 35 1.994756 1.995822 24
40 125 10 37 1.700427 1.700452 23
41 82 11 13 2.613945 2.615725 30
42 92 11 19 1.712851 1.712878 22
43 89 11 20 1.882358 1.882891 23
44 100 11 22 2.079096 2.079580 25
45 106 11 29 1.786287 1.786763 24
46 119 11 33 2.099478 2.100599 25
47 60 12 15 2.406345 2.408236 29
48 114 12 18 1.877795 1.877981 23
49 46 12 30 1.712279 1.712319 24
50 59 12 31 1.808546 1.808859 24
51 50 12 34 1.896739 1.897375 27
52 80 13 29 2.590377 2.600931 31
53 75 13 36 1.763112 1.763157 26
54 69 14 17 2.979269 2.991158 33
55 53 14 23 3.051853 3.066685 33
56 70 14 36 1.634614 1.634625 23
57 73 15 36 1.752760 1.752808 26
58 85 16 36 1.760430 1.760509 23
59 87 17 43 0.982997 0.983278 20
60 115 23 42 0.980275 0.980515 20

Timing

Factor
Cpu 162872.12
System 514.05
Elapsed 164309.36


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