GENERAL INFO

Title: /VMo V01Mo09O34-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116147
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo9O34V
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: -8
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 0.01
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.03
Elapsed 0.73

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.62
System 0.04
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -257.7113 eV
Kinetic Energy 355.8300 eV
Coulomb (Steric+OrbInt) Energy -97.1131 eV
XC Energy -312.4033 eV
Solvation -79.5804 eV
Total Bonding Energy -390.9780 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000077388
Orthogonalized Fragments: 0.00036625056685
SCF: 0.00015409245233

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
-21.92845327 -15.17026643 2.22866099 26.75744712

Quadrupole moment

XX YY ZZ XY XZ YZ
38.67616415 58.87617384 -1.72423345 3.55733455 4.14836757 -42.23349870

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.266023 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.744 39.863 205.782 293.389
Internal Energy (kcal.mol-1): 0.889 0.889 107.746 109.523
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 187.245 193.207
G (kJ.mol-1 // kcal.mol-1) -37628.9 // -8993.5

QTAIM

Geometry in the CP search

Atom x y z
Mo 1.814246 -2.651503 1.674064
Mo -1.845290 2.500806 -1.871739
Mo 1.821511 2.496217 1.861851
Mo 1.670296 -2.649975 -1.730737
Mo 1.715777 2.581241 -1.928755
Mo -1.723221 2.565721 1.997080
Mo -0.058187 0.013507 3.586248
Mo 3.728766 -0.188894 -0.100933
Mo -0.170048 0.072387 -3.632401
O 2.610687 -3.662824 -2.835298
O 2.920038 3.776294 -2.404355
O -2.889043 3.779453 2.491396
O 1.168242 -1.213302 -0.034868
O -1.666104 -0.924864 0.072427
O -0.214761 0.894599 -1.452308
O -0.100260 0.889969 1.408240
O -1.443181 -1.020710 3.245968
O 1.195626 -1.178957 -2.831707
O -2.998940 1.144149 1.441601
O 2.926153 1.152906 -1.171791
O -1.479057 -1.077930 -3.385277
O 3.093994 1.261569 1.421237
O -3.161004 1.333250 -1.776029
O 1.290070 -1.132584 2.904179
O -1.697970 2.937952 -0.057177
O 0.199788 -3.350878 1.752420
O 1.528077 2.947139 0.044279
O 0.113069 -3.460419 -1.677692
O 3.610665 -1.471009 -1.387492
O 0.232030 -0.113193 -5.343683
O 1.533142 1.517775 -3.419481
O -1.381104 1.648952 3.604369
O 3.513746 -1.355053 1.331393
O -1.202082 1.671478 -3.666039
O 1.291631 1.643552 3.464683
O 0.154051 -0.129247 5.335080
O -0.106635 3.470377 2.068544
O 2.341520 -3.456553 -0.004069
O 0.123846 3.480337 -2.152721
O 2.748090 -3.636342 2.803611
O 5.439062 0.236770 -0.076801
O -2.621207 3.932491 -2.566853
O 2.757259 3.865234 2.456879
V -0.224133 -0.129336 -0.013695
H -2.583913 0.382075 0.954421

Total CPs

Type CP Number
3,-3 45
3,+1 28
3,-1 64
3,+3 8

CP type: (3,-3) Atom

CP # x y z rho
1 1.814246 -2.651503 1.674064 0.1240649E+06
2 -1.845290 2.500806 -1.871739 0.1240649E+06
3 1.821511 2.496217 1.861851 0.1240650E+06
4 1.670296 -2.649975 -1.730737 0.1240650E+06
5 1.715777 2.581241 -1.928755 0.1240651E+06
6 -1.723221 2.565721 1.997080 0.1240650E+06
7 -0.058187 0.013507 3.586248 0.1240648E+06
8 3.728766 -0.188894 -0.100933 0.1240651E+06
9 -0.170048 0.072387 -3.632401 0.1240649E+06
10 2.610687 -3.662824 -2.835298 0.3192939E+03
11 2.920038 3.776294 -2.404355 0.3192901E+03
12 -2.889043 3.779453 2.491396 0.3193344E+03
13 1.168242 -1.213302 -0.034868 0.3190123E+03
14 -1.666104 -0.924864 0.072427 0.3193520E+03
15 -0.214761 0.894599 -1.452308 0.3190230E+03
16 -0.100260 0.889969 1.408240 0.3190500E+03
17 -1.443181 -1.020710 3.245968 0.3193719E+03
18 1.195626 -1.178957 -2.831707 0.3189664E+03
19 -2.998940 1.144149 1.441601 0.3187445E+03
20 2.926153 1.152906 -1.171791 0.3189801E+03
21 -1.479057 -1.077930 -3.385277 0.3193537E+03
22 3.093994 1.261569 1.421237 0.3191149E+03
23 -3.161004 1.333250 -1.776029 0.3193500E+03
24 1.290070 -1.132584 2.904179 0.3189720E+03
25 -1.697970 2.937952 -0.057177 0.3190036E+03
26 0.199788 -3.350878 1.752420 0.3193647E+03
27 1.528077 2.947139 0.044279 0.3190086E+03
28 0.113069 -3.460419 -1.677692 0.3193607E+03
29 3.610665 -1.471009 -1.387492 0.3191625E+03
30 0.232030 -0.113193 -5.343683 0.3192946E+03
31 1.533142 1.517775 -3.419481 0.3191387E+03
32 -1.381104 1.648952 3.604369 0.3190723E+03
33 3.513746 -1.355053 1.331393 0.3190947E+03
34 -1.202082 1.671478 -3.666039 0.3190501E+03
35 1.291631 1.643552 3.464683 0.3190745E+03
36 0.154051 -0.129247 5.335080 0.3192960E+03
37 -0.106635 3.470377 2.068544 0.3191226E+03
38 2.341520 -3.456553 -0.004069 0.3190361E+03
39 0.123846 3.480337 -2.152721 0.3191318E+03
40 2.748090 -3.636342 2.803611 0.3193057E+03
41 5.439062 0.236770 -0.076801 0.3192892E+03
42 -2.621207 3.932491 -2.566853 0.3192831E+03
43 2.757259 3.865234 2.456879 0.3192970E+03
44 -0.224133 -0.129336 -0.013695 0.1070728E+05
45 -2.583913 0.382075 0.954421 0.4465591E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.549164 0.628840 -0.347822 0.4528831E-02 0.1663963E-01 0.2442274E-03 0.5133889E+00 -0.1562395E+01 0.3129213E-02 -0.2098519E-02 0.1030694E-02
49 -2.030523 0.225103 2.396726 0.6109941E-02 0.2487818E-01 0.7170670E-03 0.5656176E+00 -0.3569497E+01 0.4732677E-02 -0.3245809E-02 0.1486867E-02
51 -2.862553 1.424133 -0.167035 0.5925790E-02 0.2398744E-01 0.6576600E-03 0.5574507E+00 -0.2778915E+01 0.4555065E-02 -0.3113271E-02 0.1441794E-02
54 -0.829503 1.572549 0.023333 0.8091528E-02 0.2925327E-01 0.6540402E-03 0.7682272E+00 -0.1401514E+01 0.5811926E-02 -0.4310535E-02 0.1501391E-02
55 -1.552431 0.536900 1.007403 0.1206765E-01 0.4592729E-01 0.2093746E-02 0.9526061E+00 -0.1773624E+01 0.9477491E-02 -0.7473159E-02 0.2004332E-02
56 1.423984 0.413648 -0.819464 0.5667751E-02 0.1954722E-01 0.2989768E-03 0.6351547E+00 -0.1425125E+01 0.3775182E-02 -0.2663560E-02 0.1111622E-02
59 0.622763 -0.553495 -1.490190 0.9074609E-02 0.3403325E-01 0.8662988E-03 0.7993855E+00 -0.1377960E+01 0.6805778E-02 -0.5103244E-02 0.1702534E-02
61 -1.234002 -0.669283 1.673859 0.6288637E-02 0.2313721E-01 0.6032136E-03 0.6381113E+00 -0.2463877E+01 0.4471373E-02 -0.3158444E-02 0.1312929E-02
62 0.093239 2.082331 -2.933872 0.1115686E-01 0.5020607E-01 0.1522361E-02 0.7645873E+00 -0.1160110E+01 0.9967133E-02 -0.7382749E-02 0.2584384E-02
64 0.555769 1.609696 -0.062087 0.6802098E-02 0.2476937E-01 0.4708202E-03 0.6793648E+00 -0.1405719E+01 0.4829371E-02 -0.3466400E-02 0.1362971E-02
66 1.651659 0.379021 0.791572 0.4438094E-02 0.1511198E-01 0.1716202E-03 0.5465367E+00 -0.1374859E+01 0.2862799E-02 -0.1947603E-02 0.9151961E-03
67 -0.043138 2.114378 2.898598 0.1183355E-01 0.5427551E-01 0.1786845E-02 0.7801913E+00 -0.1172094E+01 0.1081031E-01 -0.8051733E-02 0.2758573E-02
68 0.284262 2.145247 1.748406 0.2135584E-01 0.7831781E-01 0.6631992E-02 0.1446374E+01 -0.1997605E+01 0.1777284E-01 -0.1596622E-01 0.1806616E-02
71 -0.068130 2.930031 -0.351659 0.5511873E-02 0.2278139E-01 0.5224288E-03 0.5202333E+00 -0.1908766E+01 0.4290717E-02 -0.2886086E-02 0.1404631E-02
73 0.025056 2.154558 -1.791854 0.2201474E-01 0.8341909E-01 0.1030536E-01 0.1428468E+01 -0.1158732E+02 0.1886824E-01 -0.1688171E-01 0.1986530E-02
79 2.248286 -0.030063 2.084344 0.4696945E-02 0.1835741E-01 0.4026638E-03 0.4944938E+00 -0.3398044E+01 0.3437803E-02 -0.2286253E-02 0.1151550E-02
85 0.623722 1.199499 -2.440576 0.2176768E-01 0.8273840E-01 0.1003819E-01 0.1413382E+01 -0.9706503E+01 0.1866227E-01 -0.1663995E-01 0.2022327E-02
86 1.715268 -2.336810 -0.066451 0.3097364E-01 0.1236194E+00 0.2268038E-01 0.1702865E+01 -0.9479114E+01 0.2937436E-01 -0.2784388E-01 0.1530485E-02
89 2.974085 -2.040781 -0.035543 0.1092233E-01 0.4905958E-01 0.1491941E-02 0.7552335E+00 -0.1193080E+01 0.9720406E-02 -0.7175918E-02 0.2544488E-02
91 2.473040 -0.991201 0.309376 0.1936517E-01 0.6979502E-01 0.6039281E-02 0.1378767E+01 -0.2834140E+01 0.1564213E-01 -0.1383551E-01 0.1806625E-02
92 2.462334 -1.133877 -0.519343 0.1810124E-01 0.6487085E-01 0.5521076E-02 0.1325594E+01 -0.3675173E+01 0.1439483E-01 -0.1257194E-01 0.1822886E-02
99 0.736488 -0.605335 1.479661 0.8267603E-02 0.3075765E-01 0.7091645E-03 0.7573432E+00 -0.1380722E+01 0.6096862E-02 -0.4504312E-02 0.1592550E-02
102 1.964629 0.103250 -2.073624 0.4643567E-02 0.1869826E-01 0.4018540E-03 0.4763193E+00 -0.3192879E+01 0.3487474E-02 -0.2300383E-02 0.1187091E-02
104 -0.854599 1.407445 -2.428169 0.2939606E-01 0.1131542E+00 0.1701190E-01 0.1705131E+01 -0.3259669E+01 0.2689832E-01 -0.2550808E-01 0.1390237E-02
105 -0.680217 1.152982 2.557754 0.2542594E-01 0.9428321E-01 0.1210999E-01 0.1606844E+01 -0.3663000E+01 0.2202630E-01 -0.2048180E-01 0.1544500E-02
108 -0.092137 2.943203 0.259866 0.5586414E-02 0.2305355E-01 0.5684169E-03 0.5257313E+00 -0.2211528E+01 0.4347257E-02 -0.2931127E-02 0.1416130E-02
114 2.505512 1.769701 0.107258 0.1238358E-01 0.5954090E-01 0.2444697E-02 0.7671399E+00 -0.1296181E+01 0.1182666E-01 -0.8768091E-02 0.3058566E-02
117 0.720873 1.407218 2.256694 0.2562374E-01 0.9758583E-01 0.1345242E-01 0.1572645E+01 -0.5070352E+01 0.2265880E-01 -0.2092114E-01 0.1737659E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -2.092948 0.133272 2.346926 0.6118984E-02 0.2424621E-01 0.8084145E-03 0.5817927E+00 0.2203285E+01 0.4628796E-02 -0.3196040E-02 0.1432756E-02
48 -2.675965 0.554259 1.064026 0.3207044E+00 -0.1623680E+01 0.5711861E+01 -0.6377068E+01 0.3327684E-02 0.1608166E+00 -0.7275531E+00 -0.5667365E+00
50 -2.962468 1.295449 -0.179804 0.5951484E-02 0.2298807E-01 0.7753565E-03 0.5858944E+00 0.1206428E+01 0.4392536E-02 -0.3038055E-02 0.1354482E-02
52 -2.243136 -0.042413 0.652782 0.3431264E-01 0.1029132E+00 0.4558181E-01 0.2426045E+01 0.4971017E-01 0.2755521E-01 -0.2938211E-01 -0.1826902E-02
57 -0.741483 0.873073 3.576908 0.9143589E-01 0.3468470E+00 0.3858367E+00 0.3686971E+01 0.3084165E-01 0.1110918E+00 -0.1354718E+00 -0.2438003E-01
60 -1.412788 -0.839666 1.670824 0.6363485E-02 0.2349818E-01 0.8571659E-03 0.6408218E+00 0.1040585E+01 0.4543786E-02 -0.3213027E-02 0.1330759E-02
63 0.725340 1.717480 -1.686719 0.2802536E-01 0.1088121E+00 0.2427566E-01 0.1637525E+01 0.3646721E-01 0.2555963E-01 -0.2391622E-01 0.1643401E-02
69 0.809731 2.987645 1.963188 0.7744887E-01 0.3021567E+00 0.2724751E+00 0.3209268E+01 0.2666619E-01 0.9076370E-01 -0.1059882E+00 -0.1522452E-01
70 0.862610 3.045707 -2.038655 0.1747570E+00 0.6627328E+00 0.1607121E+01 0.5679791E+01 0.5195693E-01 0.2672965E+00 -0.3689097E+00 -0.1016133E+00
72 1.407056 -1.868130 -2.302622 0.1470504E+00 0.6001083E+00 0.1172469E+01 0.4704286E+01 0.1071778E-01 0.2176464E+00 -0.2852658E+00 -0.6761935E-01
74 1.401914 -1.901498 -0.856585 0.5997936E-01 0.2344579E+00 0.1526394E+00 0.2701166E+01 0.7527852E-02 0.6546424E-01 -0.7231398E-01 -0.6849749E-02
75 1.470795 -1.901402 0.797745 0.5358773E-01 0.2103032E+00 0.1181902E+00 0.2495799E+01 0.1236470E-01 0.5692029E-01 -0.6126480E-01 -0.4344504E-02
76 1.527861 -1.849606 2.308914 0.1076786E+00 0.4369530E+00 0.5943248E+00 0.3843506E+01 0.9293387E-02 0.1428018E+00 -0.1763654E+00 -0.3356356E-01
80 0.838251 1.669103 1.628575 0.3214228E-01 0.1229476E+00 0.3363580E-01 0.1821185E+01 0.1451047E+00 0.2982087E-01 -0.2890483E-01 0.9160369E-03
81 1.618509 2.755264 -0.887438 0.1097055E+00 0.4505658E+00 0.6226716E+00 0.3845050E+01 0.2319417E-01 0.1472796E+00 -0.1819178E+00 -0.3463819E-01
82 1.664547 2.717745 0.895845 0.1485731E+00 0.6103244E+00 0.1205940E+01 0.4705650E+01 0.8972718E-02 0.2213863E+00 -0.2901914E+00 -0.6880517E-01
83 2.319401 3.227008 2.179900 0.2135959E+00 0.7681337E+00 0.2377007E+01 0.6846959E+01 0.1939154E-02 0.3471631E+00 -0.5022928E+00 -0.1551297E+00
84 2.357772 3.218779 -2.182843 0.2135664E+00 0.7654737E+00 0.2368446E+01 0.6869172E+01 0.2338499E-02 0.3466694E+00 -0.5019704E+00 -0.1553010E+00
87 2.670247 -2.026540 -1.537514 0.5680857E-01 0.2260640E+00 0.1382861E+00 0.2559008E+01 0.1022442E-01 0.6178147E-01 -0.6704695E-01 -0.5265478E-02
90 2.692230 -1.963193 1.481860 0.7825347E-01 0.3166707E+00 0.2899847E+00 0.3115382E+01 0.1702839E-01 0.9388471E-01 -0.1086017E+00 -0.1471703E-01
93 -2.367335 1.802696 1.689314 0.1227211E+00 0.4637716E+00 0.7399480E+00 0.4503061E+01 0.9833234E-01 0.1643116E+00 -0.2126803E+00 -0.4836869E-01
94 -0.191093 0.484202 -2.499621 0.5297482E-01 0.2065383E+00 0.1138556E+00 0.2493035E+01 0.2250528E-01 0.5587751E-01 -0.6012046E-01 -0.4242944E-02
95 -0.083143 0.456006 2.456155 0.5089445E-01 0.1971422E+00 0.1033086E+00 0.2443155E+01 0.6624598E-02 0.5292573E-01 -0.5656592E-01 -0.3640190E-02
97 0.540149 -0.584002 -3.198468 0.1087906E+00 0.4456469E+00 0.6132343E+00 0.3833612E+01 0.1024733E-01 0.1454594E+00 -0.1795070E+00 -0.3404764E-01
98 0.481043 -0.685900 -0.026535 0.1662341E+00 0.6922586E+00 0.1845321E+01 0.5002783E+01 0.3043952E-01 0.2596772E+00 -0.3462898E+00 -0.8661259E-01
100 0.644646 -0.595325 3.211627 0.1477309E+00 0.6001306E+00 0.1179122E+01 0.4740450E+01 0.2203697E-01 0.2185588E+00 -0.2870850E+00 -0.6852615E-01
103 -0.712460 0.919851 -3.630932 0.1505906E+00 0.5593141E+00 0.1145090E+01 0.5251546E+01 0.6470921E-01 0.2156050E+00 -0.2913815E+00 -0.7577648E-01
106 -1.008810 1.666135 -1.646211 0.5366029E-01 0.2068782E+00 0.1165038E+00 0.2542847E+01 0.9462712E-02 0.5639883E-01 -0.6107813E-01 -0.4679297E-02
107 -0.897154 1.694252 1.682377 0.4431264E-01 0.1751191E+00 0.7574785E-01 0.2183529E+01 0.1047796E-01 0.4511892E-01 -0.4645806E-01 -0.1339143E-02
109 -0.082713 2.915337 -0.004611 0.5662593E-02 0.2250516E-01 0.7393984E-03 0.5508371E+00 0.1485475E+01 0.4267389E-02 -0.2908487E-02 0.1358902E-02
110 1.524187 2.036007 2.699815 0.1549833E+00 0.5893806E+00 0.1234726E+01 0.5228280E+01 0.5211456E-01 0.2266237E+00 -0.3059023E+00 -0.7927856E-01
111 2.340877 1.827327 -1.519359 0.1078765E+00 0.4554463E+00 0.6178798E+00 0.3698743E+01 0.9409443E-02 0.1460985E+00 -0.1783354E+00 -0.3223693E-01
112 2.434122 -0.752665 -0.049199 0.2052573E-01 0.7709980E-01 0.1031905E-01 0.1375279E+01 0.2846339E+00 0.1726804E-01 -0.1526113E-01 0.2006910E-02
113 2.489206 1.837369 1.614229 0.1776137E+00 0.7119152E+00 0.1733773E+01 0.5432243E+01 0.3597777E-01 0.2797899E+00 -0.3816010E+00 -0.1018111E+00
115 -0.970055 -0.540829 0.031246 0.2286163E+00 0.9245296E+00 0.3567738E+01 0.6370953E+01 0.1721492E-01 0.3995105E+00 -0.5678887E+00 -0.1683781E+00
116 -0.800314 -0.533545 3.401271 0.2132583E+00 0.8209586E+00 0.2497000E+01 0.6389526E+01 0.1458524E-01 0.3553904E+00 -0.5055412E+00 -0.1501508E+00
118 -0.867933 -0.541673 -3.497768 0.2141731E+00 0.8158960E+00 0.2499417E+01 0.6475200E+01 0.7557982E-02 0.3561114E+00 -0.5082488E+00 -0.1521374E+00
119 3.653405 -0.870948 -0.782075 0.1845503E+00 0.6922027E+00 0.1790241E+01 0.5955309E+01 0.4598276E-01 0.2871288E+00 -0.4012070E+00 -0.1140781E+00
120 3.596187 -0.805382 0.657838 0.1672301E+00 0.6312636E+00 0.1450967E+01 0.5541064E+01 0.3743938E-01 0.2509553E+00 -0.3440946E+00 -0.9313936E-01
121 -2.256443 3.264574 -2.244687 0.2087039E+00 0.7758650E+00 0.2324186E+01 0.6521959E+01 0.1386923E-01 0.3401508E+00 -0.4863354E+00 -0.1461846E+00
122 -1.763860 2.716760 -0.907216 0.1567114E+00 0.6424351E+00 0.1344583E+01 0.4885980E+01 0.2762984E-01 0.2378611E+00 -0.3151134E+00 -0.7725229E-01
123 -1.708034 2.744072 0.919619 0.9198475E-01 0.3724995E+00 0.4151300E+00 0.3467479E+01 0.1182463E-02 0.1159013E+00 -0.1386778E+00 -0.2277647E-01
124 -2.344963 3.212442 2.260343 0.2170363E+00 0.8068525E+00 0.2524903E+01 0.6694318E+01 0.1316539E-02 0.3595307E+00 -0.5173483E+00 -0.1578176E+00
125 2.313988 -3.175765 2.275535 0.2110554E+00 0.7915694E+00 0.2397402E+01 0.6513059E+01 0.1892190E-01 0.3467423E+00 -0.4955923E+00 -0.1488500E+00
126 2.174990 -3.189366 -2.317694 0.2093506E+00 0.7853199E+00 0.2353937E+01 0.6476748E+01 0.1708085E-01 0.3428166E+00 -0.4893032E+00 -0.1464866E+00
127 2.016954 -3.056460 -0.814960 0.1127356E+00 0.4243225E+00 0.6134305E+00 0.4272533E+01 0.4451270E-01 0.1462592E+00 -0.1864379E+00 -0.4017862E-01
128 2.085428 -3.060136 0.779721 0.1394814E+00 0.5189267E+00 0.9710084E+00 0.4981585E+01 0.5790045E-01 0.1941994E+00 -0.2586670E+00 -0.6446768E-01
129 4.641358 0.037687 -0.088013 0.2132945E+00 0.7574463E+00 0.2343952E+01 0.6927248E+01 0.6328091E-02 0.3448668E+00 -0.5003721E+00 -0.1555053E+00
130 -0.810637 2.995136 -2.014946 0.6904220E-01 0.2760325E+00 0.2162318E+00 0.2900752E+01 0.1958717E-01 0.7936799E-01 -0.8972786E-01 -0.1035987E-01
131 0.713575 0.826273 -3.503041 0.6492949E-01 0.2578091E+00 0.1867356E+00 0.2803615E+01 0.1700633E-01 0.7308473E-01 -0.8171720E-01 -0.8632465E-02
132 0.643070 0.868954 3.505022 0.8806370E-01 0.3525755E+00 0.3724938E+00 0.3406872E+01 0.3002650E-01 0.1088118E+00 -0.1294796E+00 -0.2066787E-01
133 0.951245 -3.021319 1.714039 0.2135172E+00 0.8230750E+00 0.2505740E+01 0.6385996E+01 0.1254188E-01 0.3561855E+00 -0.5066024E+00 -0.1504168E+00
134 0.839178 -3.082535 -1.699885 0.2161068E+00 0.8180500E+00 0.2541438E+01 0.6555625E+01 0.7820714E-02 0.3597929E+00 -0.5150733E+00 -0.1552804E+00
135 3.290017 0.522840 -0.655972 0.1475669E+00 0.6140897E+00 0.1197423E+01 0.4624123E+01 0.1643189E-01 0.2206661E+00 -0.2878097E+00 -0.6714363E-01
136 3.385165 0.569499 0.684185 0.7057898E-01 0.2873136E+00 0.2304253E+00 0.2891008E+01 0.1268671E-01 0.8249500E-01 -0.9316161E-01 -0.1066661E-01
137 -2.544976 1.874895 -1.822995 0.2132101E+00 0.8129072E+00 0.2477131E+01 0.6450376E+01 0.8365791E-02 0.3539661E+00 -0.5047054E+00 -0.1507393E+00
138 -0.856904 3.029547 2.027078 0.1689341E+00 0.6510335E+00 0.1503931E+01 0.5464355E+01 0.6608747E-01 0.2567338E+00 -0.3507093E+00 -0.9397546E-01
139 0.046123 -0.024738 -4.544696 0.2101439E+00 0.7835232E+00 0.2363157E+01 0.6532647E+01 0.1768319E-01 0.3438572E+00 -0.4918336E+00 -0.1479764E+00
140 -0.222604 0.390443 -0.747182 0.1664527E+00 0.6845627E+00 0.1838648E+01 0.5070116E+01 0.1706336E-01 0.2587110E+00 -0.3462813E+00 -0.8757029E-01
141 -0.164135 0.388710 0.712595 0.1720080E+00 0.7031654E+00 0.1966665E+01 0.5213589E+01 0.7427434E-02 0.2699449E+00 -0.3640984E+00 -0.9415352E-01
142 0.054953 -0.059881 4.519073 0.2103076E+00 0.7822865E+00 0.2364044E+01 0.6551471E+01 0.1595871E-01 0.3439281E+00 -0.4922845E+00 -0.1483564E+00
143 1.609173 2.006093 -2.711409 0.1757367E+00 0.6602120E+00 0.1609862E+01 0.5754850E+01 0.5140440E-01 0.2683445E+00 -0.3716361E+00 -0.1032915E+00
144 -1.532512 2.068269 2.838181 0.1582106E+00 0.5973372E+00 0.1286183E+01 0.5338914E+01 0.7318833E-01 0.2324367E+00 -0.3155391E+00 -0.8310240E-01
145 -1.495711 2.056216 -2.799628 0.9770273E-01 0.3689965E+00 0.4464039E+00 0.3870514E+01 0.3589579E-01 0.1210080E+00 -0.1497669E+00 -0.2875889E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -2.059565 0.976373 -0.261575 0.4052551E-02 0.1491688E-01 0.1009338E-03 0.4758638E+00 -0.5324860E+00 0.2781913E-02 -0.1834607E-02 0.9473065E-03
58 -0.042194 1.962550 2.713955 0.1167439E-01 0.5260473E-01 0.1205757E-02 0.7870072E+00 -0.6923752E+00 0.1049247E-01 -0.7833752E-02 0.2658715E-02
65 0.067416 1.962463 -2.768307 0.1106179E-01 0.4915377E-01 0.1084050E-02 0.7698956E+00 -0.7441051E+00 0.9769099E-02 -0.7249754E-02 0.2519345E-02
77 1.559328 0.041039 -1.551749 0.3957501E-02 0.1548594E-01 0.1173557E-03 0.4405996E+00 -0.3456006E+00 0.2865285E-02 -0.1859086E-02 0.1006199E-02
78 1.729189 -0.020810 1.445663 0.3382896E-02 0.1319038E-01 0.7043122E-04 0.3982634E+00 -0.2210343E+00 0.2417282E-02 -0.1536969E-02 0.8803131E-03
88 2.730087 -1.891264 -0.052966 0.1068574E-01 0.4678375E-01 0.9106230E-03 0.7635878E+00 -0.6477218E+00 0.9285772E-02 -0.6875605E-02 0.2410167E-02
96 -0.075282 2.192144 -0.018114 0.4402282E-02 0.1752334E-01 0.1362860E-03 0.4650070E+00 -0.3960166E+00 0.3260076E-02 -0.2139317E-02 0.1120758E-02
101 1.498778 0.873877 0.115856 0.3494506E-02 0.1186159E-01 0.5887162E-04 0.4674983E+00 -0.5861154E+00 0.2207984E-02 -0.1450571E-02 0.7574126E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 75 1 13 2.325123 2.325544 27
2 76 1 24 2.023626 2.024121 25
3 133 1 26 1.761175 1.761275 22
4 90 1 33 2.164834 2.165492 27
5 128 1 39 1.934490 1.935042 24
6 125 1 41 1.765743 1.765766 21
7 126 2 5 1.769252 1.769288 21
8 106 3 15 2.326897 2.327351 27
9 137 3 23 1.761661 1.761756 22
10 122 3 25 1.872280 1.872774 23
11 145 3 34 2.078705 2.079297 25
12 130 3 40 2.217189 2.217861 27
13 121 3 43 1.770579 1.770614 22
14 80 4 16 2.545388 2.545814 29
15 113 4 22 1.826940 1.827335 26
16 82 4 27 1.895522 1.896194 26
17 110 4 35 1.891265 1.891944 27
18 69 4 38 2.170128 2.170735 28
19 83 4 44 1.761786 1.761799 21
20 74 5 13 2.278609 2.279002 27
21 72 5 18 1.897720 1.898226 24
22 134 5 28 1.756299 1.756338 22
23 87 5 29 2.296260 2.296838 27
24 127 5 39 2.020518 2.021116 24
25 84 6 8 1.761985 1.762011 20
26 63 6 15 2.607440 2.607739 29
27 111 6 20 2.019442 2.020038 27
28 81 6 27 2.015434 2.016125 26
29 143 6 31 1.840267 1.840682 22
30 70 6 40 1.841949 1.842397 22
31 124 7 9 1.754034 1.754063 24
32 107 7 16 2.406009 2.406371 27
33 93 7 19 1.989192 1.991013 25
34 123 7 25 2.087862 2.088406 25
35 144 7 32 1.881724 1.882174 24
36 138 7 38 1.853877 1.854497 22
37 95 10 16 2.348122 2.348531 27
38 116 10 17 1.761705 1.761890 21
39 100 10 24 1.896454 1.896969 23
40 57 10 32 2.103597 2.104218 28
41 132 10 35 2.119866 2.120518 25
42 142 10 37 1.767438 1.767461 21
43 112 11 13 2.758634 2.760908 31
44 135 11 20 1.895085 1.895657 23
45 136 11 22 2.196310 2.196887 25
46 119 11 29 1.820165 1.820393 23
47 120 11 33 1.859495 1.860018 22
48 129 11 42 1.762635 1.762682 25
49 94 12 15 2.330416 2.330921 27
50 97 12 18 2.017928 2.018430 25
51 118 12 21 1.760058 1.760113 22
52 139 12 30 1.767652 1.767683 21
53 131 12 31 2.243955 2.244497 26
54 103 12 34 1.903503 1.904038 23
55 98 13 36 1.764692 1.764768 25
56 60 14 17 3.182804 3.213146 35
57 115 14 36 1.649109 1.649122 21
58 52 14 45 1.824384 1.828470 27
59 140 15 36 1.765825 1.765861 21
60 141 16 36 1.753918 1.753944 21
61 47 17 19 3.219121 3.237331 35
62 50 19 23 3.227254 3.243735 35
63 48 19 45 0.995163 0.995230 20
64 109 25 27 3.227655 3.228487 35

Timing

Factor
Cpu 20844.99
System 1285.17
Elapsed 22644.50


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