GENERAL INFO

Title: /SiMo Si01Mo11O39-3H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114655
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo11O39Si
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: -5
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 0.34
System 0.03
Elapsed 0.40

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 0.74
System 0.03
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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -326.0982 eV
Kinetic Energy 406.2486 eV
Coulomb (Steric+OrbInt) Energy -151.3144 eV
XC Energy -345.4826 eV
Solvation -29.5505 eV
Total Bonding Energy -446.1970 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000096660
Orthogonalized Fragments: 0.00048222185923
SCF: 0.00018721956556

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
1.08846553 -1.65725877 -2.49983773 3.19068214

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.26781387 1.94590732 -2.41603373 8.91887122 13.33825789 5.34894265

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.473829 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.219 40.493 220.239 308.950
Internal Energy (kcal.mol-1): 0.889 0.889 139.467 141.245
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 217.950 223.912
G (kJ.mol-1 // kcal.mol-1) -42843.4 // -10239.8

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.109743 -2.643574 2.431076
Mo 0.128469 2.607169 -2.405613
Mo -0.062208 2.527966 2.455230
Mo 2.455861 -2.527988 -0.048679
Mo 2.602710 2.429633 -0.076742
Mo -2.651408 2.440502 0.213426
Mo -2.692449 -2.384000 -0.150191
Mo -2.415307 -0.087516 -2.581240
Mo -2.436809 0.099629 2.664768
Mo 2.528957 -0.266956 2.602157
Mo 2.522211 0.150236 -2.635375
Si -0.054625 -0.017906 -0.011844
O 0.922593 -0.999379 0.910012
O -1.102161 -0.890312 -0.916049
O 0.921389 0.938337 -0.959822
O -0.950173 0.951111 1.001118
O -3.029793 -1.124876 1.227640
O 3.037058 -1.105616 -1.126273
O -2.999955 1.122620 -1.149450
O 2.991986 1.164197 1.214272
O 1.307726 -1.255532 -3.094218
O 1.118528 1.191775 2.981070
O -1.070444 1.080567 -3.057722
O -1.129203 -1.143984 3.075531
O -1.182095 2.987302 -1.180420
O -1.175958 -2.996020 1.169151
O 1.118687 3.048135 1.056356
O 1.188299 -3.113542 -1.165228
O 3.448765 -1.483847 1.599188
O -3.578680 -1.504511 -1.500164
O 3.456011 1.494453 -1.509300
O -3.507339 1.481906 1.566358
O 1.450298 -1.504381 3.494132
O 1.543103 1.496316 -3.464329
O -1.561858 1.598428 3.440340
O -1.808509 -1.698420 -3.455704
O -1.588506 -3.482624 -1.420332
O -1.572787 3.422089 1.448577
O 1.573657 -3.437550 1.571798
O 1.580010 3.426049 -1.554492
O -0.219894 -3.793405 3.688269
O 3.801443 -0.117805 -3.772507
O -0.190673 3.725319 -3.693950
O 0.190710 3.787149 3.625504
O 3.757522 -3.677318 -0.198194
O 3.771463 3.672141 0.226844
O -3.831114 3.647156 -0.190251
O -3.846780 -3.618067 0.256150
O -3.665382 0.310729 -3.723219
O -3.663639 -0.199939 3.853484
O 3.666305 0.184000 3.831565
H -1.591927 -2.422218 -2.786302
H -0.621041 -3.341238 -1.232203
H 1.083378 -1.937325 -2.391929

Total CPs

Type CP Number
3,-3 54
3,+1 38
3,-1 79
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.109743 -2.643574 2.431076 0.1240649E+06
2 0.128469 2.607169 -2.405613 0.1240648E+06
3 -0.062208 2.527966 2.455230 0.1240649E+06
4 2.455861 -2.527988 -0.048679 0.1240649E+06
5 2.602710 2.429633 -0.076742 0.1240650E+06
6 -2.651408 2.440502 0.213426 0.1240650E+06
7 -2.692449 -2.384000 -0.150191 0.1240650E+06
8 -2.415307 -0.087516 -2.581240 0.1240648E+06
9 -2.436809 0.099629 2.664768 0.1240649E+06
10 2.528957 -0.266956 2.602157 0.1240650E+06
11 2.522211 0.150236 -2.635375 0.1240650E+06
12 -0.054625 -0.017906 -0.011844 0.1943312E+04
13 0.922593 -0.999379 0.910012 0.3186937E+03
14 -1.102161 -0.890312 -0.916049 0.3186745E+03
15 0.921389 0.938337 -0.959822 0.3186922E+03
16 -0.950173 0.951111 1.001118 0.3186886E+03
17 -3.029793 -1.124876 1.227640 0.3190151E+03
18 3.037058 -1.105616 -1.126273 0.3190232E+03
19 -2.999955 1.122620 -1.149450 0.3190162E+03
20 2.991986 1.164197 1.214272 0.3190596E+03
21 1.307726 -1.255532 -3.094218 0.3188093E+03
22 1.118528 1.191775 2.981070 0.3190678E+03
23 -1.070444 1.080567 -3.057722 0.3190658E+03
24 -1.129203 -1.143984 3.075531 0.3190655E+03
25 -1.182095 2.987302 -1.180420 0.3190882E+03
26 -1.175958 -2.996020 1.169151 0.3190859E+03
27 1.118687 3.048135 1.056356 0.3190260E+03
28 1.188299 -3.113542 -1.165228 0.3192844E+03
29 3.448765 -1.483847 1.599188 0.3191951E+03
30 -3.578680 -1.504511 -1.500164 0.3191685E+03
31 3.456011 1.494453 -1.509300 0.3191024E+03
32 -3.507339 1.481906 1.566358 0.3191285E+03
33 1.450298 -1.504381 3.494132 0.3191179E+03
34 1.543103 1.496316 -3.464329 0.3191470E+03
35 -1.561858 1.598428 3.440340 0.3191104E+03
36 -1.808509 -1.698420 -3.455704 0.3188329E+03
37 -1.588506 -3.482624 -1.420332 0.3187780E+03
38 -1.572787 3.422089 1.448577 0.3191116E+03
39 1.573657 -3.437550 1.571798 0.3191125E+03
40 1.580010 3.426049 -1.554492 0.3191280E+03
41 -0.219894 -3.793405 3.688269 0.3194485E+03
42 3.801443 -0.117805 -3.772507 0.3194517E+03
43 -0.190673 3.725319 -3.693950 0.3194542E+03
44 0.190710 3.787149 3.625504 0.3194449E+03
45 3.757522 -3.677318 -0.198194 0.3194130E+03
46 3.771463 3.672141 0.226844 0.3194609E+03
47 -3.831114 3.647156 -0.190251 0.3194495E+03
48 -3.846780 -3.618067 0.256150 0.3194427E+03
49 -3.665382 0.310729 -3.723219 0.3194437E+03
50 -3.663639 -0.199939 3.853484 0.3194526E+03
51 3.666305 0.184000 3.831565 0.3194467E+03
52 -1.591927 -2.422218 -2.786302 0.4302090E+00
53 -0.621041 -3.341238 -1.232203 0.4444232E+00
54 1.083378 -1.937325 -2.391929 0.4327025E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.607275 -1.672143 0.495821 0.8704223E-02 0.3460807E-01 0.9445194E-03 0.7333631E+00 -0.1434030E+01 0.6825524E-02 -0.4999030E-02 0.1826494E-02
56 -0.288580 -0.588935 -2.995253 0.3704872E-02 0.1462426E-01 0.1752504E-03 0.4179855E+00 -0.1407747E+01 0.2692074E-02 -0.1728083E-02 0.9639915E-03
59 -2.319658 -1.084847 -1.322892 0.2780189E-01 0.1055057E+00 0.1415437E-01 0.1666458E+01 -0.2800926E+01 0.2491015E-01 -0.2344388E-01 0.1466274E-02
60 -1.719820 1.700508 -1.784380 0.1127766E-01 0.5395653E-01 0.1973937E-02 0.7243266E+00 -0.1273366E+01 0.1062118E-01 -0.7753223E-02 0.2867954E-02
62 -2.929243 0.154106 0.197329 0.5381981E-02 0.2226522E-01 0.5467805E-03 0.5115519E+00 -0.2616618E+01 0.4185446E-02 -0.2804586E-02 0.1380859E-02
63 -2.206618 1.114797 1.381260 0.2514878E-01 0.9336308E-01 0.1148650E-01 0.1593308E+01 -0.3207552E+01 0.2175868E-01 -0.2017660E-01 0.1582086E-02
65 -1.208354 1.273496 2.212925 0.2809598E-01 0.1103740E+00 0.1735591E-01 0.1621137E+01 -0.5682994E+01 0.2585115E-01 -0.2410879E-01 0.1742360E-02
67 -1.541475 -1.934509 -1.856342 0.1257036E-01 0.5562874E-01 0.2247135E-02 0.8418347E+00 -0.1327651E+01 0.1122272E-01 -0.8538246E-02 0.2684470E-02
68 0.090392 -2.975851 0.085123 0.5178377E-02 0.2048819E-01 0.4984268E-03 0.5213136E+00 -0.3471603E+01 0.3859730E-02 -0.2597413E-02 0.1262317E-02
74 -2.269224 -2.144437 -2.002271 0.1313154E-01 0.5726107E-01 0.2340944E-02 0.8795890E+00 -0.1331951E+01 0.1164210E-01 -0.8968939E-02 0.2673164E-02
75 -0.112587 -2.161919 -1.069248 0.6703706E-02 0.2558162E-01 0.7689540E-03 0.6420124E+00 -0.2718229E+01 0.4947924E-02 -0.3500444E-02 0.1447480E-02
78 0.429545 -0.745053 -1.756632 0.5538854E-02 0.2150148E-01 0.4347302E-03 0.5557055E+00 -0.1692259E+01 0.4081434E-02 -0.2787497E-02 0.1293936E-02
80 -0.527034 0.516757 -1.680884 0.9174202E-02 0.3696687E-01 0.1053282E-02 0.7494586E+00 -0.1409699E+01 0.7315526E-02 -0.5389334E-02 0.1926192E-02
82 -0.578699 1.675171 -0.486596 0.8442636E-02 0.3310758E-01 0.8647281E-03 0.7285887E+00 -0.1433757E+01 0.6523006E-02 -0.4769116E-02 0.1753890E-02
86 1.331594 -2.216367 1.087390 0.2707046E-01 0.1037124E+00 0.1444257E-01 0.1621593E+01 -0.3574292E+01 0.2429287E-01 -0.2265765E-01 0.1635228E-02
88 0.490730 1.687121 0.491090 0.8764025E-02 0.3477393E-01 0.9171537E-03 0.7382420E+00 -0.1393057E+01 0.6865304E-02 -0.5037125E-02 0.1828178E-02
90 0.555134 0.449935 1.678685 0.8397917E-02 0.3342045E-01 0.8759177E-03 0.7154076E+00 -0.1427698E+01 0.6566293E-02 -0.4777474E-02 0.1788819E-02
92 1.719246 1.784309 1.721187 0.1196467E-01 0.5864248E-01 0.2340688E-02 0.7354767E+00 -0.1281332E+01 0.1157084E-01 -0.8481054E-02 0.3089782E-02
93 1.175661 1.271551 -2.194595 0.2571251E-01 0.9931463E-01 0.1380004E-01 0.1554202E+01 -0.4751024E+01 0.2298390E-01 -0.2113913E-01 0.1844762E-02
96 1.149618 -1.306830 2.176272 0.2455885E-01 0.9173259E-01 0.1147693E-01 0.1558725E+01 -0.3916684E+01 0.2124651E-01 -0.1955988E-01 0.1686636E-02
98 2.185404 -1.381772 1.088036 0.2407025E-01 0.8979527E-01 0.1026607E-01 0.1539905E+01 -0.2836652E+01 0.2072739E-01 -0.1900595E-01 0.1721432E-02
99 2.936927 -0.185193 0.253900 0.5196138E-02 0.2150960E-01 0.4753322E-03 0.4994000E+00 -0.2019092E+01 0.4032513E-02 -0.2687625E-02 0.1344888E-02
100 1.667785 -0.504746 -0.544809 0.8581518E-02 0.3405434E-01 0.8870985E-03 0.7278595E+00 -0.1401352E+01 0.6708505E-02 -0.4903426E-02 0.1805079E-02
102 1.671821 0.493107 0.546058 0.7791361E-02 0.3061603E-01 0.7284320E-03 0.6892125E+00 -0.1417646E+01 0.5981878E-02 -0.4309749E-02 0.1672130E-02
103 -1.750902 -1.736378 1.797890 0.1135486E-01 0.5538056E-01 0.2063754E-02 0.7137707E+00 -0.1262666E+01 0.1087714E-01 -0.7909131E-02 0.2968004E-02
104 0.193192 -0.175311 2.978852 0.5387391E-02 0.2219468E-01 0.5051380E-03 0.5140377E+00 -0.1982749E+01 0.4174485E-02 -0.2800299E-02 0.1374186E-02
110 2.167088 1.116267 -1.325993 0.2512737E-01 0.9575413E-01 0.1255032E-01 0.1551317E+01 -0.4063606E+01 0.2214840E-01 -0.2035827E-01 0.1790134E-02
113 1.385723 2.162674 -1.087164 0.2587418E-01 0.9668829E-01 0.1178390E-01 0.1613183E+01 -0.2737287E+01 0.2261371E-01 -0.2105535E-01 0.1558361E-02
116 0.276554 -1.609669 -1.578067 0.5466016E-02 0.2082394E-01 0.4359900E-03 0.5612655E+00 -0.1876792E+01 0.3957647E-02 -0.2709309E-02 0.1248339E-02
122 -1.249792 2.170377 1.226314 0.2825155E-01 0.1126451E+00 0.1826817E-01 0.1603140E+01 -0.6617194E+01 0.2629859E-01 -0.2443591E-01 0.1862678E-02
123 -1.742336 -0.457582 0.600454 0.9171295E-02 0.3696105E-01 0.1056442E-02 0.7491807E+00 -0.1412990E+01 0.7313947E-02 -0.5387630E-02 0.1926317E-02
124 -0.504758 -0.553713 1.712925 0.8303408E-02 0.3274232E-01 0.8256994E-03 0.7165794E+00 -0.1408437E+01 0.6434656E-02 -0.4683733E-02 0.1750924E-02
127 -0.273911 2.946152 0.180320 0.5627826E-02 0.2377677E-01 0.5401691E-03 0.5160535E+00 -0.1731365E+01 0.4474049E-02 -0.3003905E-02 0.1470144E-02
128 -0.314659 -1.240407 -2.524557 0.4148070E-02 0.1661632E-01 0.1988580E-03 0.4441079E+00 -0.1299145E+01 0.3076863E-02 -0.1999646E-02 0.1077217E-02
129 1.978340 -1.993918 1.995802 0.1184832E-01 0.5154191E-01 0.1453950E-02 0.8232800E+00 -0.1035393E+01 0.1035838E-01 -0.7831278E-02 0.2527100E-02
131 0.324492 -1.789563 -0.730662 0.6415053E-02 0.2440709E-01 0.6019649E-03 0.6253132E+00 -0.1893142E+01 0.4703768E-02 -0.3305764E-02 0.1398004E-02
137 1.853301 -1.782039 -1.729848 0.1415875E-01 0.6493481E-01 0.3362926E-02 0.8793808E+00 -0.1446797E+01 0.1320174E-01 -0.1016977E-01 0.3031966E-02
142 -1.723405 0.596425 -0.413329 0.9792555E-02 0.3972950E-01 0.1221336E-02 0.7774278E+00 -0.1413693E+01 0.7908534E-02 -0.5884693E-02 0.2023841E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -3.307424 -3.044107 0.065846 0.2264163E+00 0.8590087E+00 0.2813705E+01 0.6747275E+01 0.1568772E-02 0.3846668E+00 -0.5545814E+00 -0.1699146E+00
58 -3.146668 -1.909038 -0.870160 0.1755920E+00 0.6759663E+00 0.1647628E+01 0.5613011E+01 0.9456380E-01 0.2707530E+00 -0.3725143E+00 -0.1017614E+00
61 -2.814573 1.738540 -0.506968 0.1357639E+00 0.5675804E+00 0.1004787E+01 0.4354043E+01 0.1894586E-01 0.1975663E+00 -0.2532375E+00 -0.5567119E-01
64 -3.088533 1.922479 0.931505 0.1637252E+00 0.6297925E+00 0.1414701E+01 0.5361360E+01 0.7266916E-01 0.2456548E+00 -0.3338614E+00 -0.8820664E-01
66 -1.607257 -2.757515 -2.323845 0.4482576E-01 0.1160076E+00 0.7936871E-01 0.3360003E+01 0.2426809E-01 0.3557567E-01 -0.4214945E-01 -0.6573777E-02
69 -1.893875 -2.691011 0.538742 0.8841965E-01 0.3700955E+00 0.3991355E+00 0.3267488E+01 0.7308903E-02 0.1120694E+00 -0.1316148E+00 -0.1954548E-01
70 -0.837749 -3.371011 -1.272335 0.3219225E+00 -0.1667312E+01 0.5781534E+01 -0.6249544E+01 0.5390329E-02 0.1562789E+00 -0.7293858E+00 -0.5731069E+00
71 -0.536945 -1.850312 2.756651 0.1008159E+00 0.4175100E+00 0.5272737E+00 0.3604356E+01 0.1162209E-01 0.1322873E+00 -0.1601970E+00 -0.2790978E-01
72 -0.576668 -2.810356 1.759151 0.1721020E+00 0.7076687E+00 0.1660885E+01 0.5185133E+01 0.3667141E-01 0.2708346E+00 -0.3647521E+00 -0.9391745E-01
77 -0.421486 0.382480 0.407761 0.1352179E+00 0.7027181E+00 0.1515566E+01 0.3493192E+01 0.5142347E-02 0.2194001E+00 -0.2631206E+00 -0.4372054E-01
87 0.517753 1.737285 -1.657650 0.5259276E-01 0.2026256E+00 0.1097439E+00 0.2510704E+01 0.8320555E-02 0.5496814E-01 -0.5927987E-01 -0.4311734E-02
91 0.563480 1.813278 2.717336 0.1621599E+00 0.6775514E+00 0.1481733E+01 0.4904296E+01 0.2936709E-01 0.2513799E+00 -0.3333720E+00 -0.8199207E-01
94 0.864606 2.009942 -2.944305 0.9484291E-01 0.3694569E+00 0.4310823E+00 0.3678953E+01 0.1447416E-01 0.1182101E+00 -0.1440559E+00 -0.2584586E-01
95 -1.669324 0.520508 1.799610 0.4758219E-01 0.1840210E+00 0.8674189E-01 0.2339663E+01 0.1750181E-01 0.4860962E-01 -0.5121400E-01 -0.2604376E-02
97 1.662284 -1.733570 0.430298 0.5013617E-01 0.1892165E+00 0.9631500E-01 0.2482596E+01 0.1622449E-01 0.5110892E-01 -0.5491372E-01 -0.3804799E-02
101 1.696428 -0.620361 1.727095 0.4145361E-01 0.1610107E+00 0.6317692E-01 0.2125017E+01 0.1320755E-01 0.4109138E-01 -0.4193010E-01 -0.8387120E-03
105 0.192672 -1.155407 -1.885575 0.6003769E-02 0.2327274E-01 0.8265320E-03 0.5872264E+00 0.4095056E+00 0.4448222E-02 -0.3078259E-02 0.1369963E-02
107 1.696712 0.537653 -1.767599 0.4135539E-01 0.1590209E+00 0.6196449E-01 0.2143117E+01 0.2046981E-01 0.4070349E-01 -0.4165176E-01 -0.9482753E-03
108 1.784013 0.496720 2.784786 0.9712276E-01 0.4035274E+00 0.4850165E+00 0.3504359E+01 0.1205063E-01 0.1261756E+00 -0.1514693E+00 -0.2529374E-01
109 1.992767 0.866210 -3.056685 0.1663287E+00 0.6456490E+00 0.1475697E+01 0.5369024E+01 0.7830951E-01 0.2520459E+00 -0.3426795E+00 -0.9063363E-01
111 3.151488 -3.142289 -0.125424 0.2242083E+00 0.8295914E+00 0.2699593E+01 0.6873347E+01 0.8944197E-02 0.3758515E+00 -0.5443051E+00 -0.1684536E+00
112 2.956067 -1.973392 0.813626 0.7384139E-01 0.2927334E+00 0.2508705E+00 0.3059431E+01 0.3192750E-02 0.8610546E-01 -0.9902758E-01 -0.1292212E-01
114 3.206246 0.007639 -3.242574 0.2301798E+00 0.8405828E+00 0.2829204E+01 0.7087253E+01 0.1991289E-02 0.3883231E+00 -0.5665005E+00 -0.1781774E+00
115 1.883098 -0.602423 -2.844303 0.1463238E+00 0.5561504E+00 0.1108081E+01 0.5034378E+01 0.1185434E+00 0.2093530E+00 -0.2796685E+00 -0.7031544E-01
117 -3.280776 3.085481 -0.001866 0.2284082E+00 0.8455505E+00 0.2810358E+01 0.6955471E+01 0.4118860E-02 0.3859751E+00 -0.5605627E+00 -0.1745875E+00
119 -3.006824 -0.825618 -2.002183 0.8621880E-01 0.3303319E+00 0.3432451E+00 0.3510206E+01 0.3236621E-02 0.1033692E+00 -0.1241554E+00 -0.2078622E-01
120 -0.243911 -1.445900 -3.232583 0.5728119E-02 0.2236656E-01 0.9031971E-03 0.5649814E+00 0.5211472E-01 0.4254288E-02 -0.2916937E-02 0.1337351E-02
125 -1.877898 2.713207 -0.514078 0.8901348E-01 0.3707653E+00 0.4021011E+00 0.3298175E+01 0.5118172E-02 0.1127462E+00 -0.1328012E+00 -0.2005493E-01
126 -2.065708 2.943998 0.863220 0.1471390E+00 0.5634782E+00 0.1113914E+01 0.5015135E+01 0.5625041E-01 0.2116597E+00 -0.2824498E+00 -0.7079012E-01
130 0.057195 -2.002900 -1.031157 0.6768559E-02 0.2538105E-01 0.9553997E-03 0.6575526E+00 0.1430039E+01 0.4925566E-02 -0.3505869E-02 0.1419697E-02
132 0.812485 -2.032544 2.970603 0.1023640E+00 0.3985283E+00 0.5093323E+00 0.3873165E+01 0.1810481E-01 0.1307366E+00 -0.1618412E+00 -0.3110455E-01
133 0.509412 -1.787085 1.646303 0.4820912E-01 0.1864229E+00 0.8960832E-01 0.2360456E+01 0.6963431E-02 0.4940560E-01 -0.5220549E-01 -0.2799888E-02
134 0.887415 -3.046280 1.966290 0.1610169E+00 0.6149840E+00 0.1355208E+01 0.5339925E+01 0.7073551E-01 0.2393293E+00 -0.3249127E+00 -0.8558335E-01
135 1.775712 -2.835214 -0.639377 0.1995398E+00 0.7647529E+00 0.2157205E+01 0.6139617E+01 0.4111430E-02 0.3230959E+00 -0.4550036E+00 -0.1319077E+00
136 1.143953 -2.318825 -1.974479 0.4488905E-01 0.1242220E+00 0.8362052E-01 0.3145203E+01 0.1833094E-01 0.3698298E-01 -0.4291045E-01 -0.5927476E-02
138 1.984068 -2.985178 0.804645 0.1021507E+00 0.3965255E+00 0.5099989E+00 0.3879219E+01 0.2210373E-01 0.1301796E+00 -0.1612279E+00 -0.3104826E-01
140 2.747280 -1.770244 -0.621226 0.1555967E+00 0.6355895E+00 0.1331411E+01 0.4880195E+01 0.2149568E-01 0.2351733E+00 -0.3114492E+00 -0.7627590E-01
141 2.773836 -0.510321 -1.837613 0.1064440E+00 0.4304013E+00 0.5764605E+00 0.3827736E+01 0.1822017E-01 0.1403778E+00 -0.1731553E+00 -0.3277749E-01
143 -1.768924 1.668412 0.596972 0.4678924E-01 0.1828322E+00 0.8423996E-01 0.2289832E+01 0.1804557E-01 0.4791600E-01 -0.5012395E-01 -0.2207944E-02
144 -2.980533 0.823309 2.075184 0.9995230E-01 0.3909908E+00 0.4845399E+00 0.3794034E+01 0.2103389E-01 0.1269748E+00 -0.1562019E+00 -0.2922712E-01
145 -2.710308 0.545755 -1.818934 0.1252255E+00 0.5154158E+00 0.8404698E+00 0.4190604E+01 0.7501592E-02 0.1758986E+00 -0.2229433E+00 -0.4704467E-01
146 -0.851648 2.028429 2.954719 0.1119540E+00 0.4350548E+00 0.6212608E+00 0.4119098E+01 0.3662361E-01 0.1471772E+00 -0.1855907E+00 -0.3841348E-01
147 -1.859704 -1.607456 -0.521951 0.5616996E-01 0.2210966E+00 0.1306560E+00 0.2567663E+01 0.1259843E-01 0.6050367E-01 -0.6573318E-01 -0.5229512E-02
148 -1.731081 -0.485590 -1.710521 0.6252655E-01 0.2452966E+00 0.1671694E+00 0.2767127E+01 0.2513340E-01 0.6916473E-01 -0.7700530E-01 -0.7840567E-02
149 -1.741451 -0.564810 2.861959 0.1654198E+00 0.6833080E+00 0.1534138E+01 0.5027003E+01 0.3712812E-01 0.2570093E+00 -0.3431916E+00 -0.8618231E-01
150 -0.504070 1.709151 1.698103 0.5555458E-01 0.2158488E+00 0.1259594E+00 0.2582240E+01 0.1566494E-01 0.5919870E-01 -0.6443519E-01 -0.5236490E-02
151 -0.857571 2.977309 1.914807 0.1113326E+00 0.4325875E+00 0.6116886E+00 0.4104339E+01 0.3679824E-01 0.1460765E+00 -0.1840061E+00 -0.3792961E-01
152 0.348212 -0.423452 0.368218 0.1354563E+00 0.6982990E+00 0.1504291E+01 0.3525631E+01 0.3280032E-02 0.2189642E+00 -0.2633536E+00 -0.4438944E-01
153 1.814537 2.738684 0.520176 0.1240649E+00 0.5094941E+00 0.8193679E+00 0.4174031E+01 0.3519971E-02 0.1735259E+00 -0.2196782E+00 -0.4615233E-01
154 -2.088399 -2.947148 -0.803122 0.1186943E+00 0.4210536E+00 0.6566886E+00 0.4691652E+01 0.1001146E+00 0.1524855E+00 -0.1997076E+00 -0.4722208E-01
155 -0.569873 2.789755 -1.752171 0.1723228E+00 0.7161176E+00 0.1676354E+01 0.5134916E+01 0.4176982E-01 0.2725697E+00 -0.3661101E+00 -0.9354034E-01
156 0.347228 0.377652 -0.402979 0.1356640E+00 0.7001889E+00 0.1509898E+01 0.3525107E+01 0.4494235E-02 0.2195415E+00 -0.2640358E+00 -0.4449430E-01
157 1.945568 -0.922303 3.058524 0.1627433E+00 0.6254648E+00 0.1396005E+01 0.5344605E+01 0.6601265E-01 0.2435300E+00 -0.3306939E+00 -0.8716386E-01
158 2.791295 1.754039 0.608523 0.1651641E+00 0.6980266E+00 0.1558261E+01 0.4908333E+01 0.3665499E-01 0.2590939E+00 -0.3436811E+00 -0.8458725E-01
159 3.033264 1.925645 -0.838331 0.1458167E+00 0.5684114E+00 0.1111795E+01 0.4897363E+01 0.6094514E-01 0.2107234E+00 -0.2793440E+00 -0.6862059E-01
160 2.998372 0.852822 -2.027564 0.1209557E+00 0.4748337E+00 0.7449478E+00 0.4293208E+01 0.2572412E-01 0.1640790E+00 -0.2094495E+00 -0.4537052E-01
161 -0.498160 1.800612 -2.735438 0.1011148E+00 0.4181011E+00 0.5297194E+00 0.3617063E+01 0.8808887E-02 0.1326959E+00 -0.1608666E+00 -0.2817066E-01
162 0.563850 2.785095 1.710948 0.1449642E+00 0.6025171E+00 0.1162551E+01 0.4575216E+01 0.1949007E-01 0.2152797E+00 -0.2799302E+00 -0.6465047E-01
163 0.069883 3.200595 3.080512 0.2270213E+00 0.8496203E+00 0.2797971E+01 0.6852238E+01 0.4152057E-02 0.3841784E+00 -0.5559518E+00 -0.1717733E+00
164 -0.040466 3.202967 -3.095148 0.2281675E+00 0.8510881E+00 0.2821062E+01 0.6898081E+01 0.5760122E-02 0.3864678E+00 -0.5601635E+00 -0.1736958E+00
165 1.729804 1.659774 -0.512884 0.4493355E-01 0.1710356E+00 0.7461848E-01 0.2288115E+01 0.1451870E-01 0.4481214E-01 -0.4686539E-01 -0.2053248E-02
166 2.050621 2.935830 -0.848541 0.1025474E+00 0.4021779E+00 0.5155139E+00 0.3849489E+01 0.2111405E-01 0.1315371E+00 -0.1625298E+00 -0.3099265E-01
167 3.136311 -0.025805 3.258761 0.2288809E+00 0.8396368E+00 0.2802925E+01 0.7028632E+01 0.3718798E-02 0.3858352E+00 -0.5617612E+00 -0.1759260E+00
168 2.755714 0.484339 1.870421 0.1009293E+00 0.4218631E+00 0.5349502E+00 0.3573855E+01 0.1220911E-01 0.1331304E+00 -0.1607951E+00 -0.2766464E-01
169 -2.849670 -1.715658 0.581609 0.1470049E+00 0.6047389E+00 0.1185353E+01 0.4665857E+01 0.2539643E-01 0.2183575E+00 -0.2855304E+00 -0.6717282E-01
170 -2.094046 -0.950559 -3.013364 0.1419146E+00 0.5243615E+00 0.1010743E+01 0.5074123E+01 0.1259166E+00 0.1982550E+00 -0.2654197E+00 -0.6716466E-01
171 -2.733838 -0.541878 1.900171 0.1200729E+00 0.4996370E+00 0.7745630E+00 0.4030576E+01 0.9957704E-02 0.1671822E+00 -0.2094551E+00 -0.4227295E-01
172 -0.492591 -0.376237 -0.385519 0.1443640E+00 0.7847127E+00 0.1824137E+01 0.3488730E+01 0.2637543E-01 0.2448542E+00 -0.2935303E+00 -0.4867607E-01
173 3.226624 3.094314 0.083840 0.2300320E+00 0.8459229E+00 0.2840999E+01 0.7034980E+01 0.3090205E-02 0.3889476E+00 -0.5664145E+00 -0.1774669E+00
174 -1.699886 0.537119 -2.815042 0.1681927E+00 0.6937720E+00 0.1593114E+01 0.5090279E+01 0.3274980E-01 0.2627742E+00 -0.3521054E+00 -0.8933121E-01
175 -1.964174 0.894546 3.055508 0.1505871E+00 0.5805957E+00 0.1178785E+01 0.5058853E+01 0.6853609E-01 0.2191471E+00 -0.2931453E+00 -0.7399821E-01
176 0.000639 -3.257757 -1.216622 0.3185587E-01 0.1022187E+00 0.4376511E-01 0.2158069E+01 0.3802552E-02 0.2622791E-01 -0.2690114E-01 -0.6732324E-03
177 -0.065160 -3.256891 3.103442 0.2283272E+00 0.8461980E+00 0.2810813E+01 0.6946039E+01 0.5422337E-02 0.3859382E+00 -0.5603268E+00 -0.1743887E+00
178 3.005050 -0.912180 2.057001 0.1818794E+00 0.6916388E+00 0.1759809E+01 0.5817098E+01 0.6444391E-01 0.2829119E+00 -0.3929141E+00 -0.1100022E+00
179 -3.084542 0.122725 -3.189574 0.2256345E+00 0.8610351E+00 0.2803229E+01 0.6692704E+01 0.5049795E-02 0.3836164E+00 -0.5519740E+00 -0.1683576E+00
180 -1.639457 -2.258483 -2.935076 0.3064908E+00 -0.1512125E+01 0.5155702E+01 -0.6349233E+01 0.3127865E-02 0.1480139E+00 -0.6740591E+00 -0.5260452E+00
181 0.901323 3.022738 -1.946510 0.1618271E+00 0.6202839E+00 0.1374997E+01 0.5338770E+01 0.7233181E-01 0.2413620E+00 -0.3276531E+00 -0.8629105E-01
182 -3.092962 -0.058744 3.299190 0.2289549E+00 0.8460438E+00 0.2822054E+01 0.6979164E+01 0.2754489E-02 0.3870356E+00 -0.5625602E+00 -0.1755246E+00
183 1.134107 -1.783389 -2.547691 0.3100263E+00 -0.1558261E+01 0.5336971E+01 -0.6280158E+01 0.4888715E-02 0.1480451E+00 -0.6856554E+00 -0.5376103E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
73 0.910058 -1.150306 -1.221364 0.4188627E-02 0.1595859E-01 0.1159884E-03 0.4699716E+00 -0.4459022E+00 0.2972268E-02 -0.1954889E-02 0.1017379E-02
76 -0.109607 -2.340979 -0.165798 0.4101565E-02 0.1655138E-01 0.1106536E-03 0.4375506E+00 -0.3186176E+00 0.3060317E-02 -0.1982787E-02 0.1077529E-02
79 0.068637 -0.076822 2.336433 0.4601998E-02 0.1895910E-01 0.1640830E-03 0.4627781E+00 -0.4443422E+00 0.3525427E-02 -0.2311079E-02 0.1214348E-02
81 -1.107654 1.139138 -1.098969 0.5115787E-02 0.2001935E-01 0.1456186E-03 0.5228179E+00 -0.3526802E+00 0.3772662E-02 -0.2540486E-02 0.1232176E-02
83 -0.241245 -0.564004 -2.636541 0.3608795E-02 0.1434566E-01 0.1348040E-03 0.4078460E+00 -0.8282692E+00 0.2634728E-02 -0.1683040E-02 0.9516875E-03
84 -0.077278 2.303364 0.006473 0.4826896E-02 0.2001939E-01 0.1800679E-03 0.4745428E+00 -0.4108218E+00 0.3732402E-02 -0.2459955E-02 0.1272447E-02
85 -1.123282 -1.099717 1.155003 0.4864193E-02 0.1910273E-01 0.1280246E-03 0.5037353E+00 -0.1226549E+00 0.3584735E-02 -0.2393788E-02 0.1190948E-02
89 1.112056 1.053162 1.083673 0.4737023E-02 0.1847529E-01 0.1234986E-03 0.4983462E+00 -0.2872984E+00 0.3462843E-02 -0.2306865E-02 0.1155979E-02
106 2.312002 0.012294 0.040860 0.4457014E-02 0.1840840E-01 0.1552843E-03 0.4518598E+00 -0.3123922E+00 0.3414651E-02 -0.2227201E-02 0.1187449E-02
118 -1.924214 -1.892831 -1.832426 0.1194595E-01 0.5188577E-01 0.1084866E-02 0.8290853E+00 -0.5830786E+00 0.1044003E-01 -0.7908624E-02 0.2531408E-02
121 -2.429549 0.094067 0.143105 0.4931608E-02 0.2070629E-01 0.2173975E-03 0.4755087E+00 -0.2658967E+00 0.3861299E-02 -0.2546026E-02 0.1315273E-02
139 1.958917 -1.975155 1.973406 0.1184781E-01 0.5135764E-01 0.1368382E-02 0.8261740E+00 -0.9615089E+00 0.1032754E-01 -0.7815665E-02 0.2511872E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 133 1 13 2.382801 2.383552 30
2 71 1 24 2.049165 2.049603 24
3 72 1 26 1.835674 1.836270 22
4 132 1 33 2.055465 2.056183 29
5 134 1 39 1.873981 1.874537 24
6 177 1 41 1.735311 1.735337 22
7 152 2 13 1.663750 1.663755 22
8 172 2 14 1.635851 1.635959 20
9 156 2 15 1.663029 1.663036 21
10 77 2 16 1.663458 1.663477 21
11 87 3 15 2.346067 2.346793 27
12 161 3 23 2.047719 2.048146 24
13 155 3 25 1.833897 1.834430 23
14 94 3 34 2.087118 2.087817 25
15 181 3 40 1.871348 1.871915 23
16 164 3 43 1.735489 1.735529 24
17 150 4 16 2.321507 2.322112 27
18 91 4 22 1.859046 1.859550 24
19 162 4 27 1.903140 1.903647 25
20 146 4 35 2.020750 2.021350 25
21 151 4 38 2.023525 2.024305 25
22 163 4 44 1.737541 1.737571 25
23 97 5 13 2.367835 2.368484 27
24 140 5 18 1.876737 1.877266 26
25 135 5 28 1.787811 1.787966 22
26 112 5 29 2.188963 2.189732 25
27 138 5 39 2.057069 2.057745 25
28 111 5 45 1.742882 1.742915 23
29 165 6 15 2.414671 2.415311 27
30 158 6 20 1.849210 1.849695 22
31 153 6 27 1.966921 1.967506 25
32 159 6 31 1.911781 1.912535 23
33 166 6 40 2.054874 2.055571 26
34 173 6 46 1.732621 1.732637 21
35 143 7 16 2.394357 2.395184 27
36 61 7 19 1.927623 1.928407 23
37 125 7 25 2.097779 2.098224 29
38 64 7 32 1.865998 1.866482 23
39 126 7 38 1.911161 1.911858 27
40 117 7 47 1.735129 1.735165 22
41 147 8 14 2.312284 2.313166 27
42 169 8 17 1.896736 1.897471 25
43 69 8 26 2.101184 2.101668 25
44 58 8 30 1.838840 1.839286 22
45 154 8 37 2.009707 2.010911 23
46 57 8 48 1.737964 1.738003 22
47 148 9 14 2.267530 2.268101 27
48 145 9 19 1.963737 1.964343 25
49 174 9 23 1.843938 1.844466 22
50 119 9 30 2.128389 2.129046 25
51 170 9 36 1.930778 1.932116 23
52 179 9 49 1.739369 1.739414 22
53 95 10 16 2.388062 2.388758 27
54 171 10 17 1.978985 1.979597 23
55 149 10 24 1.850711 1.851330 23
56 144 10 32 2.064759 2.065449 25
57 175 10 35 1.900908 1.901569 26
58 182 10 50 1.734330 1.734354 22
59 101 11 13 2.445446 2.446218 27
60 168 11 20 2.046661 2.047195 24
61 108 11 22 2.064166 2.064841 28
62 178 11 29 1.825601 1.826061 23
63 157 11 33 1.868247 1.868795 23
64 167 11 51 1.734464 1.734494 24
65 107 12 15 2.447695 2.448382 31
66 141 12 18 2.029685 2.030343 25
67 115 12 21 1.913555 1.915210 24
68 160 12 31 1.986693 1.987510 25
69 109 12 34 1.859502 1.860097 23
70 114 12 42 1.732440 1.732458 22
71 105 14 21 3.268847 3.313681 35
72 130 14 28 3.201726 3.202781 35
73 120 21 36 3.168240 3.171439 35
74 183 21 54 1.004184 1.004284 18
75 176 28 53 1.824841 1.827035 25
76 136 28 54 1.702730 1.707812 23
77 180 36 52 1.009401 1.009505 17
78 66 37 52 1.729262 1.733469 22
79 70 37 53 0.995676 0.995811 21

Timing

Factor
Cpu 43098.87
System 356.32
Elapsed 44112.19


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