GENERAL INFO

Title: /SiMo Si01Mo09O31-3H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114645
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo9O31Si
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 0.33
System 0.04
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.03
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.03
Elapsed 0.88

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -267.1043 eV
Kinetic Energy 315.1774 eV
Coulomb (Steric+OrbInt) Energy -135.0975 eV
XC Energy -255.2068 eV
Solvation -2.8184 eV
Total Bonding Energy -345.0496 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000079482
Orthogonalized Fragments: 0.00038230346080
SCF: 0.00016098304997

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
-10.07027124 -10.01246965 -10.04993642 17.39715877

Quadrupole moment

XX YY ZZ XY XZ YZ
0.22868787 -2.91515626 -2.85565161 0.11292576 -3.18277372 -0.34161363

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.618217 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.602 39.581 195.081 282.264
Internal Energy (kcal.mol-1): 0.889 0.889 114.174 115.951
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 175.450 181.412
G (kJ.mol-1 // kcal.mol-1) -33156.7 // -7924.6

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.473759 -2.356612 2.845603
Mo -0.070301 2.218842 -2.487157
Mo -0.026731 2.318937 2.841358
Mo 2.236576 -2.502527 -0.029622
Mo 2.310312 2.822629 -0.038159
Mo -2.359483 2.816061 0.483367
Mo -2.487202 -0.051930 2.263512
Mo 2.836619 -0.031998 2.323869
Mo 2.801301 0.447138 -2.352783
O 3.540119 -3.594979 -0.171340
O 3.486751 4.048129 0.229919
O -3.522593 3.991497 0.024160
O 1.045932 -0.898142 0.995713
O -0.932715 -0.934746 -0.901343
O 0.970923 1.034007 -0.882048
O -0.890914 0.973216 1.065408
O -3.377604 -1.099704 0.960092
O 2.629689 -1.185691 -1.337252
O 4.066570 0.254062 3.491138
O 3.085523 1.302951 1.092062
O 0.259662 3.497298 4.060652
O 1.317231 1.096519 3.094122
O -1.125410 0.908474 -3.359337
O -1.166929 -1.352521 2.663557
O -1.362460 2.623860 -1.158556
O -0.214813 3.520642 -3.580762
O 1.095929 3.081930 1.310831
O 0.921695 -3.387934 -1.068475
O 3.446843 -1.520341 1.425439
O 3.968356 -0.019637 -3.521381
O 3.597858 1.753471 -1.416346
O -3.384038 1.564000 1.370747
O 1.777076 -1.403006 3.626713
O 1.540406 1.322810 -3.380409
O -1.506860 1.418524 3.463919
O -3.575050 -0.183285 3.572101
O -1.403235 3.609461 1.777870
O 1.350669 -3.390675 1.593293
O 1.398734 3.430257 -1.517773
O 0.017101 -3.513240 4.028344
Si -0.028233 -0.033422 -0.006345
H -1.427709 1.110102 -4.272451
H -4.298508 -1.378994 1.159282
H 1.118743 -4.306775 -1.355838

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 19
3,+3 1

CP type: (3,-3) Atom

CP # x y z rho
1 0.473759 -2.356612 2.845603 0.1240650E+06
2 -0.070301 2.218842 -2.487157 0.1240647E+06
3 -0.026731 2.318937 2.841358 0.1240646E+06
4 2.236576 -2.502527 -0.029622 0.1240647E+06
5 2.310312 2.822629 -0.038159 0.1240646E+06
6 -2.359483 2.816061 0.483367 0.1240650E+06
7 -2.487202 -0.051930 2.263512 0.1240647E+06
8 2.836619 -0.031998 2.323869 0.1240646E+06
9 2.801301 0.447138 -2.352783 0.1240650E+06
10 3.540119 -3.594979 -0.171340 0.3196446E+03
11 3.486751 4.048129 0.229919 0.3195477E+03
12 -3.522593 3.991497 0.024160 0.3195662E+03
13 1.045932 -0.898142 0.995713 0.3187554E+03
14 -0.932715 -0.934746 -0.901343 0.3189505E+03
15 0.970923 1.034007 -0.882048 0.3187560E+03
16 -0.890914 0.973216 1.065408 0.3187559E+03
17 -3.377604 -1.099704 0.960092 0.3188826E+03
18 2.629689 -1.185691 -1.337252 0.3189587E+03
19 4.066570 0.254062 3.491138 0.3195484E+03
20 3.085523 1.302951 1.092062 0.3190646E+03
21 0.259662 3.497298 4.060652 0.3195484E+03
22 1.317231 1.096519 3.094122 0.3190627E+03
23 -1.125410 0.908474 -3.359337 0.3188830E+03
24 -1.166929 -1.352521 2.663557 0.3189594E+03
25 -1.362460 2.623860 -1.158556 0.3189581E+03
26 -0.214813 3.520642 -3.580762 0.3196456E+03
27 1.095929 3.081930 1.310831 0.3190642E+03
28 0.921695 -3.387934 -1.068475 0.3188816E+03
29 3.446843 -1.520341 1.425439 0.3192017E+03
30 3.968356 -0.019637 -3.521381 0.3195669E+03
31 3.597858 1.753471 -1.416346 0.3192709E+03
32 -3.384038 1.564000 1.370747 0.3191695E+03
33 1.777076 -1.403006 3.626713 0.3192702E+03
34 1.540406 1.322810 -3.380409 0.3191678E+03
35 -1.506860 1.418524 3.463919 0.3192041E+03
36 -3.575050 -0.183285 3.572101 0.3196444E+03
37 -1.403235 3.609461 1.777870 0.3192687E+03
38 1.350669 -3.390675 1.593293 0.3191696E+03
39 1.398734 3.430257 -1.517773 0.3192028E+03
40 0.017101 -3.513240 4.028344 0.3195668E+03
41 -0.028233 -0.033422 -0.006345 0.1943444E+04
42 -1.427709 1.110102 -4.272451 0.4521195E+00
43 -4.298508 -1.378994 1.159282 0.4521365E+00
44 1.118743 -4.306775 -1.355838 0.4521747E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.982137 3.444269 0.236888 0.2399286E+00 0.8796667E+00 0.3099046E+01 0.7257133E+01 0.3421622E-02 0.4126052E+00 -0.6052938E+00 -0.1926885E+00
47 -0.747197 2.969418 2.268947 0.7711650E-01 0.3032086E+00 0.2743866E+00 0.3175294E+01 0.2236739E-01 0.9065044E-01 -0.1054987E+00 -0.1484830E-01
48 -1.600881 1.860987 0.763534 0.4377073E-01 0.1705516E+00 0.7115344E-01 0.2196496E+01 0.2978860E-01 0.4403426E-01 -0.4543062E-01 -0.1396361E-02
49 -1.827868 2.708583 -0.377936 0.1331820E+00 0.5600493E+00 0.9837260E+00 0.4273622E+01 0.2302884E-02 0.1930682E+00 -0.2461240E+00 -0.5305584E-01
51 -2.890077 2.141725 0.955172 0.1729792E+00 0.6392583E+00 0.1553448E+01 0.5788862E+01 0.5962857E-01 0.2607338E+00 -0.3616531E+00 -0.1009192E+00
52 -1.845414 3.228842 1.174790 0.1969620E+00 0.7122532E+00 0.2024398E+01 0.6450839E+01 0.5898797E-01 0.3101518E+00 -0.4422403E+00 -0.1320885E+00
54 -0.973465 0.092890 -2.112626 0.7142412E-02 0.2780758E-01 0.1331801E-02 0.6564347E+00 0.4248158E+00 0.5395174E-02 -0.3838453E-02 0.1556721E-02
55 -0.377743 0.381937 0.435857 0.1214174E+00 0.5929791E+00 0.1108476E+01 0.3459727E+01 0.9344048E-02 0.1843109E+00 -0.2203771E+00 -0.3606615E-01
56 -0.623897 1.543025 -2.973340 0.1526901E+00 0.5941752E+00 0.1249912E+01 0.5058828E+01 0.1338324E+00 0.2242721E+00 -0.3000005E+00 -0.7572833E-01
57 -0.459844 1.626879 1.916198 0.4756715E-01 0.1847293E+00 0.8625818E-01 0.2329464E+01 0.4129593E-01 0.4871822E-01 -0.5125412E-01 -0.2535899E-02
60 0.455769 1.601444 -1.650561 0.6787526E-01 0.2435108E+00 0.1816372E+00 0.3196055E+01 0.2501108E-01 0.7301320E-01 -0.8514871E-01 -0.1213551E-01
66 1.764576 -2.942001 0.829596 0.1037269E+00 0.3946639E+00 0.5178089E+00 0.3998262E+01 0.2123432E-01 0.1315261E+00 -0.1643861E+00 -0.3286008E-01
68 1.615833 -1.666309 0.488403 0.6857060E-01 0.2469543E+00 0.1867146E+00 0.3205481E+01 0.2533394E-01 0.7414268E-01 -0.8654680E-01 -0.1240411E-01
69 2.937976 -3.085795 -0.099644 0.2461385E+00 0.9139416E+00 0.3351327E+01 0.7288876E+01 0.9055292E-02 0.4298905E+00 -0.6312957E+00 -0.2014051E+00
71 -2.136900 -0.960336 0.134268 0.7164536E-02 0.2790582E-01 0.1341420E-02 0.6575041E+00 0.4251585E+00 0.5415478E-02 -0.3854501E-02 0.1560977E-02
72 -2.983246 -0.600734 1.591190 0.1528188E+00 0.5943133E+00 0.1251797E+01 0.5064760E+01 0.1326033E+00 0.2244712E+00 -0.3003640E+00 -0.7589283E-01
75 -1.655035 0.466120 1.639042 0.6889778E-01 0.2477772E+00 0.1884786E+00 0.3220282E+01 0.2566861E-01 0.7454255E-01 -0.8714080E-01 -0.1259825E-01
77 -0.407537 -0.411447 -0.381646 0.1743864E+00 0.1116543E+01 0.3113183E+01 0.3359377E+01 0.2081815E-03 0.3423774E+00 -0.4056191E+00 -0.6324176E-01
78 0.099436 -2.143479 -0.930099 0.7131406E-02 0.2775433E-01 0.1327859E-02 0.6560060E+00 0.4192546E+00 0.5384346E-02 -0.3830111E-02 0.1554235E-02
79 0.228618 -2.975794 3.477706 0.2399477E+00 0.8803291E+00 0.3101239E+01 0.7252634E+01 0.3550084E-02 0.4127509E+00 -0.6054195E+00 -0.1926686E+00
80 0.748576 -1.603021 1.886874 0.4407818E-01 0.1717913E+00 0.7237444E-01 0.2206233E+01 0.2879194E-01 0.4442404E-01 -0.4590025E-01 -0.1476209E-02
84 0.701799 2.832179 -1.968078 0.8527928E-01 0.3254449E+00 0.3315143E+00 0.3498444E+01 0.2777483E-01 0.1016804E+00 -0.1219996E+00 -0.2031920E-01
86 0.559063 2.708970 2.031866 0.1010917E+00 0.4199399E+00 0.5335385E+00 0.3599855E+01 0.2934817E-01 0.1329784E+00 -0.1609719E+00 -0.2799346E-01
87 2.032813 0.556933 2.717812 0.1016817E+00 0.4224433E+00 0.5405568E+00 0.3613399E+01 0.2927221E-01 0.1340095E+00 -0.1624083E+00 -0.2839873E-01
88 1.852401 0.729444 -1.592590 0.4447377E-01 0.1734331E+00 0.7396925E-01 0.2218134E+01 0.2766581E-01 0.4493459E-01 -0.4651091E-01 -0.1576316E-02
89 2.122359 0.912691 -2.884836 0.1720478E+00 0.6361893E+00 0.1536239E+01 0.5764681E+01 0.5941403E-01 0.2588411E+00 -0.3586348E+00 -0.9979374E-01
90 2.266215 -0.749622 2.980821 0.7674212E-01 0.3017879E+00 0.2714537E+00 0.3164471E+01 0.2228297E-01 0.9008960E-01 -0.1047322E+00 -0.1464263E-01
91 1.665708 2.940089 0.682040 0.1716235E+00 0.7089181E+00 0.1664219E+01 0.5152030E+01 0.3002460E-01 0.2703350E+00 -0.3634404E+00 -0.9310546E-01
92 1.621706 1.890914 -0.460701 0.4772971E-01 0.1852600E+00 0.8691404E-01 0.2336036E+01 0.4083282E-01 0.4890892E-01 -0.5150283E-01 -0.2593915E-02
93 -2.931204 0.803648 1.787822 0.1034046E+00 0.3934793E+00 0.5143067E+00 0.3989551E+01 0.2109092E-01 0.1309885E+00 -0.1636071E+00 -0.3261863E-01
94 -3.068011 -0.116302 2.967602 0.2461039E+00 0.9130461E+00 0.3347911E+01 0.7294319E+01 0.9293903E-02 0.4296764E+00 -0.6310913E+00 -0.2014149E+00
95 -1.962687 0.720898 2.870974 0.8533141E-01 0.3254740E+00 0.3317630E+00 0.3501696E+01 0.2734711E-01 0.1017336E+00 -0.1220987E+00 -0.2036513E-01
96 -0.816992 1.834666 3.151096 0.1765465E+00 0.6433517E+00 0.1600851E+01 0.5951090E+01 0.6479803E-01 0.2667521E+00 -0.3726663E+00 -0.1059142E+00
97 0.414954 -0.383815 0.407135 0.1214650E+00 0.5933035E+00 0.1109626E+01 0.3460097E+01 0.9155663E-02 0.1844209E+00 -0.2205159E+00 -0.3609503E-01
98 0.384282 0.406979 -0.361135 0.1215527E+00 0.5942459E+00 0.1112744E+01 0.3458765E+01 0.9066203E-02 0.1846809E+00 -0.2208002E+00 -0.3611939E-01
99 1.558280 -2.995843 -0.574067 0.1525686E+00 0.5939310E+00 0.1248176E+01 0.5054201E+01 0.1333505E+00 0.2240654E+00 -0.2996481E+00 -0.7558270E-01
100 0.939969 -2.892300 2.171084 0.1727797E+00 0.6385754E+00 0.1549733E+01 0.5783919E+01 0.5963029E-01 0.2603238E+00 -0.3610037E+00 -0.1006799E+00
102 1.904053 -0.466130 1.640938 0.4738265E-01 0.1837905E+00 0.8535773E-01 0.2326246E+01 0.4192684E-01 0.4844600E-01 -0.5094438E-01 -0.2498374E-02
103 2.849378 -1.976774 0.735432 0.8617362E-01 0.3291549E+00 0.3396900E+00 0.3519682E+01 0.2888548E-01 0.1031308E+00 -0.1239730E+00 -0.2084212E-01
104 2.436295 -1.797076 -0.714842 0.1442863E+00 0.6220853E+00 0.1197255E+01 0.4396817E+01 0.1027417E-01 0.2176474E+00 -0.2797734E+00 -0.6212603E-01
105 2.941145 3.477382 0.103553 0.2381819E+00 0.8675580E+00 0.3033398E+01 0.7269355E+01 0.2239949E-02 0.4073675E+00 -0.5978455E+00 -0.1904780E+00
106 -1.779874 -0.733407 2.466949 0.1446471E+00 0.6238068E+00 0.1203699E+01 0.4402971E+01 0.1010133E-01 0.2184096E+00 -0.2808675E+00 -0.6245790E-01
107 1.078338 -4.102040 -1.289891 0.3302611E+00 -0.1773053E+01 0.6319941E+01 -0.6132729E+01 0.4475140E-02 0.1575601E+00 -0.7583834E+00 -0.6008233E+00
108 1.820186 3.124357 -0.827973 0.1764791E+00 0.6432210E+00 0.1599606E+01 0.5948512E+01 0.6469800E-01 0.2666288E+00 -0.3724524E+00 -0.1058236E+00
109 2.959265 2.247127 -0.759052 0.7671833E-01 0.3017434E+00 0.2712771E+00 0.3163302E+01 0.2232578E-01 0.9006163E-01 -0.1046874E+00 -0.1462578E-01
110 3.215901 1.144871 -1.849201 0.1972436E+00 0.7125516E+00 0.2029104E+01 0.6463512E+01 0.5901856E-01 0.3106580E+00 -0.4431781E+00 -0.1325201E+00
111 2.706759 2.018846 0.551697 0.1009208E+00 0.4192213E+00 0.5315290E+00 0.3595875E+01 0.2924439E-01 0.1326814E+00 -0.1605574E+00 -0.2787604E-01
112 0.124807 2.950788 3.492824 0.2382660E+00 0.8677671E+00 0.3035642E+01 0.7271881E+01 0.2211853E-02 0.4075570E+00 -0.5981722E+00 -0.1906152E+00
113 1.169851 -1.843989 3.251862 0.1971749E+00 0.7128138E+00 0.2028585E+01 0.6457380E+01 0.5905667E-01 0.3105902E+00 -0.4429770E+00 -0.1323868E+00
114 -0.747247 2.425019 -1.775499 0.1442509E+00 0.6218643E+00 0.1196540E+01 0.4396579E+01 0.1061133E-01 0.2175638E+00 -0.2796616E+00 -0.6209778E-01
115 -0.386840 -1.821388 2.743389 0.1326747E+00 0.5575939E+00 0.9752412E+00 0.4265224E+01 0.2039929E-02 0.1920266E+00 -0.2446547E+00 -0.5262812E-01
116 2.704496 -0.409394 -1.811469 0.1331995E+00 0.5599928E+00 0.9839221E+00 0.4274988E+01 0.2350010E-02 0.1930806E+00 -0.2461629E+00 -0.5308237E-01
117 3.139614 -0.826537 1.840913 0.1758658E+00 0.6410191E+00 0.1587610E+01 0.5934417E+01 0.6422292E-01 0.2653396E+00 -0.3704245E+00 -0.1050848E+00
118 -1.358419 1.068688 -4.069013 0.3301998E+00 -0.1772532E+01 0.6317461E+01 -0.6132635E+01 0.4421509E-02 0.1575068E+00 -0.7581466E+00 -0.6006398E+00
119 3.493815 0.119374 2.949794 0.2382944E+00 0.8675381E+00 0.3035530E+01 0.7275247E+01 0.2211166E-02 0.4075711E+00 -0.5982577E+00 -0.1906866E+00
120 3.424969 0.196586 -2.978363 0.2398840E+00 0.8807787E+00 0.3101187E+01 0.7245724E+01 0.3681743E-02 0.4127081E+00 -0.6052216E+00 -0.1925134E+00
121 -0.141867 2.919335 -3.071108 0.2463814E+00 0.9133686E+00 0.3354671E+01 0.7305448E+01 0.8909848E-02 0.4302517E+00 -0.6321612E+00 -0.2019095E+00
122 -4.093321 -1.314814 1.118387 0.3302360E+00 -0.1773205E+01 0.6320286E+01 -0.6131429E+01 0.4464674E-02 0.1574775E+00 -0.7582561E+00 -0.6007786E+00
123 0.782847 1.741538 -2.929408 0.1045066E+00 0.3975840E+00 0.5265344E+00 0.4018744E+01 0.2219849E-01 0.1328385E+00 -0.1662810E+00 -0.3344251E-01
124 0.690663 1.670046 2.955281 0.1712827E+00 0.7077432E+00 0.1657814E+01 0.5143514E+01 0.2979311E-01 0.2696358E+00 -0.3623359E+00 -0.9270003E-01
125 2.948528 0.680751 1.670128 0.1716844E+00 0.7090654E+00 0.1665136E+01 0.5154008E+01 0.3004133E-01 0.2704496E+00 -0.3636328E+00 -0.9318325E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.046978 2.252109 1.543601 0.2243022E-01 0.7724650E-01 0.7106375E-02 0.1591440E+01 -0.2331936E+01 0.1799663E-01 -0.1668164E-01 0.1314994E-02
50 -0.598080 1.497770 -0.460463 0.1068624E-01 0.4300499E-01 0.1448308E-02 0.8307473E+00 -0.1417914E+01 0.8656094E-02 -0.6560939E-02 0.2095154E-02
53 -0.652262 0.459481 -1.896052 0.6472233E-02 0.2334781E-01 0.5204657E-03 0.6634231E+00 -0.1728968E+01 0.4536696E-02 -0.3236440E-02 0.1300256E-02
58 0.577641 0.497974 1.771793 0.8063663E-02 0.3238295E-01 0.7668786E-03 0.6900026E+00 -0.1356408E+01 0.6328172E-02 -0.4560606E-02 0.1767566E-02
59 0.499788 1.750730 0.583655 0.8052394E-02 0.3233373E-01 0.7644250E-03 0.6894440E+00 -0.1356245E+01 0.6317801E-02 -0.4552169E-02 0.1765632E-02
62 1.503175 -0.486003 -0.576185 0.1072159E-01 0.4317595E-01 0.1458958E-02 0.8320254E+00 -0.1417583E+01 0.8692803E-02 -0.6591619E-02 0.2101184E-02
63 1.755073 0.565545 0.509603 0.8069004E-02 0.3240273E-01 0.7680665E-03 0.6903427E+00 -0.1356735E+01 0.6332496E-02 -0.4564310E-02 0.1768186E-02
64 1.342286 1.126740 -2.099154 0.2954442E-01 0.1159835E+00 0.1886786E-01 0.1677553E+01 -0.4932778E+01 0.2743759E-01 -0.2587932E-01 0.1558271E-02
65 1.143672 -2.110331 1.386133 0.2943675E-01 0.1153423E+00 0.1857857E-01 0.1676644E+01 -0.4752923E+01 0.2728155E-01 -0.2572753E-01 0.1554025E-02
67 0.465193 -1.923813 -0.610615 0.6458920E-02 0.2342499E-01 0.5225228E-03 0.6589718E+00 -0.1722634E+01 0.4547349E-02 -0.3238450E-02 0.1308899E-02
70 2.232949 -1.295724 1.090624 0.3125365E-01 0.1260479E+00 0.2263624E-01 0.1695296E+01 -0.5637906E+01 0.2991167E-01 -0.2831136E-01 0.1600306E-02
73 -1.916731 -0.639887 0.496552 0.6496153E-02 0.2350335E-01 0.5276854E-03 0.6630970E+00 -0.1730141E+01 0.4566600E-02 -0.3257363E-02 0.1309238E-02
74 -0.472996 -0.595626 1.530509 0.1072158E-01 0.4317570E-01 0.1458628E-02 0.8320296E+00 -0.1417191E+01 0.8692760E-02 -0.6591596E-02 0.2101164E-02
76 -2.102605 1.366225 1.158479 0.2942870E-01 0.1153658E+00 0.1854408E-01 0.1675539E+01 -0.4673771E+01 0.2728179E-01 -0.2572214E-01 0.1559655E-02
81 1.049708 2.217218 -1.300878 0.3120809E-01 0.1253120E+00 0.2208553E-01 0.1701110E+01 -0.4895200E+01 0.2976740E-01 -0.2820679E-01 0.1560605E-02
82 -1.290620 1.070224 2.252111 0.3128018E-01 0.1259834E+00 0.2250270E-01 0.1698563E+01 -0.5326276E+01 0.2991353E-01 -0.2833119E-01 0.1582334E-02
83 1.803974 1.798103 1.803772 0.1082110E-01 0.5211734E-01 0.1829428E-02 0.6999761E+00 -0.1250410E+01 0.1020626E-01 -0.7383186E-02 0.2823074E-02
85 2.245190 1.520268 -1.045806 0.2252939E-01 0.7760860E-01 0.7146025E-02 0.1595705E+01 -0.2310850E+01 0.1809478E-01 -0.1678742E-01 0.1307367E-02
101 1.537414 -1.047242 2.270457 0.2243483E-01 0.7730750E-01 0.7097251E-02 0.1590728E+01 -0.2317858E+01 0.1800855E-01 -0.1669023E-01 0.1318323E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 1.134314 1.129351 1.143057 0.4292419E-02 0.1696639E-01 0.9946564E-04 0.4604620E+00 -0.3377879E-02 0.3153248E-02 -0.2064898E-02 0.1088350E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 80 1 13 2.424173 2.424787 27
2 115 1 24 1.932148 1.932363 23
3 113 1 33 1.793916 1.794229 23
4 100 1 39 1.845681 1.846126 24
5 79 1 41 1.716158 1.716196 24
6 69 2 5 1.706680 1.706923 26
7 60 3 15 2.250413 2.251182 27
8 56 3 23 1.894998 1.896370 24
9 114 3 25 1.897076 1.897383 23
10 121 3 26 1.706323 1.706555 21
11 123 3 34 2.048206 2.049227 25
12 84 3 40 2.136656 2.137391 26
13 57 4 16 2.389932 2.390538 27
14 112 4 21 1.719661 1.719696 24
15 124 4 22 1.834238 1.834824 22
16 86 4 27 2.045736 2.046161 25
17 96 4 35 1.840954 1.841638 22
18 47 4 38 2.165923 2.167055 25
19 68 5 13 2.245662 2.246670 29
20 104 5 18 1.896969 1.897279 24
21 99 5 28 1.895277 1.896664 24
22 103 5 29 2.132284 2.133020 25
23 66 5 39 2.051218 2.052235 25
24 105 6 8 1.719804 1.719840 23
25 92 6 15 2.388572 2.389179 27
26 111 6 20 2.046405 2.046828 24
27 91 6 27 1.833504 1.834089 22
28 109 6 31 2.168010 2.169147 25
29 108 6 40 1.841043 1.841729 22
30 45 7 9 1.716201 1.716236 22
31 48 7 16 2.427251 2.427855 27
32 49 7 25 1.930519 1.930737 27
33 51 7 32 1.845214 1.845660 24
34 52 7 38 1.794334 1.794650 27
35 75 10 16 2.243772 2.244505 25
36 72 10 17 1.894611 1.896002 24
37 106 10 24 1.895968 1.896276 23
38 93 10 32 2.052455 2.053476 25
39 95 10 35 2.136417 2.137154 25
40 94 10 37 1.706773 1.707019 24
41 102 11 13 2.391812 2.392418 27
42 119 11 19 1.719629 1.719661 21
43 125 11 20 1.833410 1.833996 22
44 87 11 22 2.043375 2.043797 25
45 117 11 29 1.842475 1.843164 22
46 90 11 33 2.167878 2.169013 25
47 88 12 15 2.420282 2.420903 27
48 116 12 18 1.930514 1.930729 23
49 120 12 30 1.716251 1.716286 21
50 110 12 31 1.793857 1.794168 25
51 89 12 34 1.847342 1.847790 24
52 97 13 36 1.704608 1.704670 21
53 71 14 17 3.077277 3.089148 34
54 54 14 23 3.078363 3.090253 34
55 78 14 28 3.079757 3.091456 34
56 77 14 36 1.559325 1.559327 23
57 98 15 36 1.704281 1.704346 21
58 55 16 36 1.704756 1.704823 24
59 122 17 43 0.982723 0.982971 19
60 118 23 42 0.982759 0.983008 19
61 107 28 44 0.982686 0.982934 20

Timing

Factor
Cpu 28479.91
System 391.33
Elapsed 29426.08


Report data Creative Commons License
This HTML file Creative Commons License