GENERAL INFO

Title: /PMoW P01Mo04W05O31-2H-iso-2593
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115141
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo4O31PW5
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 0.34
System 0.03
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.04
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.72
System 0.05
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.01
Elapsed 1.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -299.3620 eV
Kinetic Energy 312.4218 eV
Coulomb (Steric+OrbInt) Energy -82.1020 eV
XC Energy -278.1004 eV
Solvation -2.3904 eV
Total Bonding Energy -349.5330 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060000
Orthogonalized Fragments: 0.00050087884124
SCF: 0.00028930081252

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
-4.80955083 7.27915252 7.36967597 11.42059387

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.79663679 -18.06635779 -11.72939533 -2.36652353 14.16815926 22.16316032

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.457802 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.400 40.412 198.685 287.496
Internal Energy (kcal.mol-1): 0.889 0.889 110.497 112.274
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 174.024 179.986
G (kJ.mol-1 // kcal.mol-1) -33611.2 // -8033.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.592165 -2.699539 2.121273
W -0.703553 3.644207 -0.616716
W 2.220514 3.525274 1.795122
W 2.014071 0.507884 3.495714
W -2.280581 1.006030 -2.073573
O -2.533596 -2.907494 -0.147770
O 1.901529 1.533836 -3.937606
O 2.832041 5.061957 2.265910
O 0.093365 -1.083737 0.308641
O -1.438394 0.285796 1.630367
O -0.388540 1.284771 -0.506275
O 1.079367 1.023553 1.481964
O 0.239963 0.730698 4.153589
O -2.692886 -0.245412 -0.760213
O 2.670915 -3.123130 -1.963804
O 1.314740 -0.612163 -2.225560
O 5.177286 0.572281 -0.128300
O 2.894971 -0.969022 -0.099314
O -1.768353 3.324752 0.936871
O 1.552019 -1.336202 2.939016
O 0.840433 3.835950 0.572265
O -1.009873 5.279862 -1.010089
O 2.573583 1.477314 -1.194220
O -3.920464 -1.375089 1.660890
O -0.046264 -3.028416 -1.948604
O -3.572419 0.876687 -3.206349
O -0.774774 0.778245 -3.077011
O 2.149568 2.497659 3.352735
O 1.323762 -3.305073 0.539151
O -2.229605 2.806554 -1.644848
O 3.511876 0.420348 2.244034
O 2.870354 0.231159 4.952520
O 3.546411 2.741005 0.895769
O -1.226317 -2.433961 2.179632
O 0.431661 3.060638 -2.063278
O 0.813640 -4.043247 3.174930
Mo 3.527941 0.628520 0.328811
Mo -2.433746 -1.473835 0.809929
Mo 1.169157 1.264350 -2.419130
Mo 1.342634 -2.293762 -1.240400
P -0.159746 0.408028 0.776016
H -2.242287 4.107771 1.290091
H 0.117530 0.612753 5.119519

Total CPs

Type CP Number
3,-3 43
3,+1 21
3,-1 59
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.592165 -2.699539 2.121273 0.4361415E+07
2 -0.703553 3.644207 -0.616716 0.4361414E+07
3 2.220514 3.525274 1.795122 0.4361416E+07
4 2.014071 0.507884 3.495714 0.4361414E+07
5 -2.280581 1.006030 -2.073573 0.4361415E+07
6 -2.533596 -2.907494 -0.147770 0.3195511E+03
7 1.901529 1.533836 -3.937606 0.3196058E+03
8 2.832041 5.061957 2.265910 0.3194338E+03
9 0.093365 -1.083737 0.308641 0.3188195E+03
10 -1.438394 0.285796 1.630367 0.3189893E+03
11 -0.388540 1.284771 -0.506275 0.3187723E+03
12 1.079367 1.023553 1.481964 0.3187751E+03
13 0.239963 0.730698 4.153589 0.3187757E+03
14 -2.692886 -0.245412 -0.760213 0.3188662E+03
15 2.670915 -3.123130 -1.963804 0.3195232E+03
16 1.314740 -0.612163 -2.225560 0.3190031E+03
17 5.177286 0.572281 -0.128300 0.3195687E+03
18 2.894971 -0.969022 -0.099314 0.3192896E+03
19 -1.768353 3.324752 0.936871 0.3187674E+03
20 1.552019 -1.336202 2.939016 0.3188108E+03
21 0.840433 3.835950 0.572265 0.3187959E+03
22 -1.009873 5.279862 -1.010089 0.3194876E+03
23 2.573583 1.477314 -1.194220 0.3190282E+03
24 -3.920464 -1.375089 1.660890 0.3195574E+03
25 -0.046264 -3.028416 -1.948604 0.3195513E+03
26 -3.572419 0.876687 -3.206349 0.3194161E+03
27 -0.774774 0.778245 -3.077011 0.3190816E+03
28 2.149568 2.497659 3.352735 0.3189589E+03
29 1.323762 -3.305073 0.539151 0.3190204E+03
30 -2.229605 2.806554 -1.644848 0.3190007E+03
31 3.511876 0.420348 2.244034 0.3190479E+03
32 2.870354 0.231159 4.952520 0.3194869E+03
33 3.546411 2.741005 0.895769 0.3191627E+03
34 -1.226317 -2.433961 2.179632 0.3190178E+03
35 0.431661 3.060638 -2.063278 0.3190620E+03
36 0.813640 -4.043247 3.174930 0.3194306E+03
37 3.527941 0.628520 0.328811 0.1240647E+06
38 -2.433746 -1.473835 0.809929 0.1240643E+06
39 1.169157 1.264350 -2.419130 0.1240646E+06
40 1.342634 -2.293762 -1.240400 0.1240645E+06
41 -0.159746 0.408028 0.776016 0.2439582E+04
42 -2.242287 4.107771 1.290091 0.4533654E+00
43 0.117530 0.612753 5.119519 0.4536580E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 1.533347 2.591205 -0.409721 0.4244566E-02 0.1745918E-01 0.3163119E-03 0.4391822E+00 -0.2071747E+01 0.3229354E-02 -0.2093912E-02 0.1135442E-02
47 -0.897842 -2.336735 -0.571744 0.4314417E-02 0.1673184E-01 0.2073862E-03 0.4709120E+00 -0.1368833E+01 0.3116940E-02 -0.2050921E-02 0.1066019E-02
50 -1.169408 -0.900350 0.720854 0.2870110E-01 0.1064533E+00 0.1175908E-01 0.1741613E+01 -0.1865567E+01 0.2546723E-01 -0.2432114E-01 0.1146089E-02
51 1.566948 -0.256638 0.468375 0.8002387E-02 0.3281501E-01 0.8835737E-03 0.6723156E+00 -0.1477928E+01 0.6388421E-02 -0.4573088E-02 0.1815333E-02
54 0.500328 2.255298 0.566197 0.7819736E-02 0.3356197E-01 0.8652934E-03 0.6325370E+00 -0.1404899E+01 0.6478211E-02 -0.4565929E-02 0.1912281E-02
56 0.499810 -0.068806 -0.940632 0.8497425E-02 0.3529006E-01 0.9493165E-03 0.6909390E+00 -0.1397867E+01 0.6897646E-02 -0.4972778E-02 0.1924868E-02
58 0.816566 -0.617569 1.770805 0.1025161E-01 0.4197520E-01 0.1499609E-02 0.7942196E+00 -0.1524897E+01 0.8384930E-02 -0.6276060E-02 0.2108870E-02
59 1.319282 1.148104 -0.188095 0.7509882E-02 0.2980022E-01 0.7205905E-03 0.6659611E+00 -0.1462326E+01 0.5793612E-02 -0.4137167E-02 0.1656444E-02
62 2.347207 1.713059 1.150220 0.1286968E-01 0.4339295E-01 0.1945262E-02 0.1122381E+01 -0.1932934E+01 0.9261466E-02 -0.7674696E-02 0.1586770E-02
63 1.653315 2.144123 1.920996 0.2065787E-01 0.7582786E-01 0.7435718E-02 0.1413385E+01 -0.3364931E+01 0.1710356E-01 -0.1525015E-01 0.1853408E-02
67 2.923416 1.812877 2.075723 0.1224376E-01 0.5173033E-01 0.1899034E-02 0.8664145E+00 -0.1324048E+01 0.1048922E-01 -0.8045853E-02 0.2443365E-02
68 0.222896 1.901605 -1.422466 0.2854968E-01 0.1144951E+00 0.1596272E-01 0.1605074E+01 -0.2515338E+01 0.2673972E-01 -0.2485568E-01 0.1884046E-02
72 2.206122 -0.967131 1.429639 0.4838647E-02 0.1980571E-01 0.4512848E-03 0.4816105E+00 -0.3425883E+01 0.3698394E-02 -0.2445362E-02 0.1253032E-02
73 2.220470 -0.061208 -1.130289 0.1090676E-01 0.5281827E-01 0.1948795E-02 0.6998241E+00 -0.1310932E+01 0.1034319E-01 -0.7481813E-02 0.2861377E-02
75 2.387188 0.757572 1.286572 0.2070117E-01 0.7828023E-01 0.7111499E-02 0.1373892E+01 -0.2320683E+01 0.1752790E-01 -0.1548573E-01 0.2042162E-02
82 -1.484981 0.219190 -0.094397 0.1406805E-01 0.5986815E-01 0.3254998E-02 0.9436419E+00 -0.1621566E+01 0.1233195E-01 -0.9696854E-02 0.2635092E-02
85 -1.270624 2.047395 -1.059025 0.2586309E-01 0.1009527E+00 0.1404345E-01 0.1543937E+01 -0.4358760E+01 0.2331980E-01 -0.2140143E-01 0.1918367E-02
90 -0.224538 0.526783 2.698371 0.6502723E-02 0.2983125E-01 0.9183546E-03 0.5233197E+00 -0.1971206E+01 0.5622345E-02 -0.3786878E-02 0.1835468E-02
97 -0.906863 -1.619297 1.059779 0.2243241E-01 0.8288822E-01 0.7511554E-02 0.1483361E+01 -0.2032781E+01 0.1893775E-01 -0.1715345E-01 0.1784304E-02
101 -0.293106 1.084403 -1.809992 0.2351351E-01 0.8968554E-01 0.9574781E-02 0.1482813E+01 -0.2396583E+01 0.2048871E-01 -0.1855604E-01 0.1932674E-02
118 0.773063 -2.139517 0.247822 0.2770164E-01 0.1146531E+00 0.1768858E-01 0.1524298E+01 -0.3759526E+01 0.2639074E-01 -0.2411821E-01 0.2272528E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.134790 3.935495 1.208232 0.3306803E+00 -0.1758518E+01 0.6286585E+01 -0.6196505E+01 0.2784769E-02 0.1609414E+00 -0.7615125E+00 -0.6005711E+00
46 -1.247415 -2.900780 -1.008395 0.6360952E-02 0.2545449E-01 0.1239310E-02 0.5911791E+00 0.1530269E+00 0.4869421E-02 -0.3375221E-02 0.1494201E-02
48 -1.780015 -1.962582 1.514869 0.9857452E-01 0.3844566E+00 0.4743253E+00 0.3770280E+01 0.1180344E-01 0.1244723E+00 -0.1528305E+00 -0.2835817E-01
49 -1.149135 -1.216486 0.569716 0.3035520E-01 0.1134780E+00 0.2613121E-01 0.1793728E+01 0.3867589E+00 0.2739419E-01 -0.2641889E-01 0.9753045E-03
53 -0.536089 2.419819 -0.531387 0.4861975E-01 0.1939321E+00 0.9418540E-01 0.2301360E+01 0.1773061E-01 0.5091817E-01 -0.5335331E-01 -0.2435143E-02
55 1.322821 -1.399335 -1.743668 0.1277200E+00 0.5295062E+00 0.8920245E+00 0.4215413E+01 0.1349031E-01 0.1812547E+00 -0.2301328E+00 -0.4887812E-01
61 1.237020 0.272230 -2.300945 0.1473621E+00 0.6301758E+00 0.1233137E+01 0.4495672E+01 0.1467078E-01 0.2230736E+00 -0.2886033E+00 -0.6552967E-01
64 2.083099 1.557645 3.395636 0.1227334E+00 0.4797801E+00 0.7745007E+00 0.4353539E+01 0.1156988E-01 0.1669942E+00 -0.2140434E+00 -0.4704921E-01
65 1.560381 1.409342 -3.233160 0.2463512E+00 0.8710931E+00 0.3201075E+01 0.7658431E+01 0.1052179E-02 0.4231492E+00 -0.6285250E+00 -0.2053759E+00
66 1.906479 1.358761 -1.760086 0.1548760E+00 0.6369630E+00 0.1323780E+01 0.4832137E+01 0.2558249E-01 0.2344060E+00 -0.3095713E+00 -0.7516529E-01
69 1.627874 2.213422 1.706435 0.2086231E-01 0.7570689E-01 0.9735002E-02 0.1439069E+01 0.1381179E+01 0.1715729E-01 -0.1538786E-01 0.1769431E-02
70 2.794721 0.464383 2.811518 0.1381486E+00 0.5642619E+00 0.1038364E+01 0.4508617E+01 0.4588106E-01 0.2000453E+00 -0.2590252E+00 -0.5897987E-01
71 3.179890 -0.217805 0.096456 0.2046620E+00 0.8179328E+00 0.2351476E+01 0.5988123E+01 0.2437782E-01 0.3404006E+00 -0.4763179E+00 -0.1359174E+00
74 3.500240 0.527100 1.339712 0.1403377E+00 0.5349103E+00 0.1005204E+01 0.4882280E+01 0.2068094E-01 0.1979676E+00 -0.2622076E+00 -0.6424004E-01
76 3.012868 1.068720 -0.466112 0.1172623E+00 0.4766578E+00 0.7186961E+00 0.4061349E+01 0.2268240E-01 0.1601044E+00 -0.2010443E+00 -0.4093991E-01
77 2.280508 0.817929 0.947206 0.2167387E-01 0.8231243E-01 0.1256973E-01 0.1410507E+01 0.4899955E+00 0.1855633E-01 -0.1653456E-01 0.2021775E-02
78 4.412368 0.598110 0.083536 0.2434758E+00 0.8395922E+00 0.3059721E+01 0.7791800E+01 0.1580842E-02 0.4125126E+00 -0.6151272E+00 -0.2026146E+00
79 -2.482486 -2.241108 0.296614 0.2337965E+00 0.8740028E+00 0.2978388E+01 0.6995688E+01 0.3175617E-01 0.4004276E+00 -0.5823545E+00 -0.1819269E+00
80 1.098835 -1.962553 2.554480 0.1702960E+00 0.7181041E+00 0.1681497E+01 0.5020724E+01 0.1606467E-01 0.2699091E+00 -0.3602922E+00 -0.9038309E-01
81 -1.891157 -0.561114 1.214720 0.7749803E-01 0.3001196E+00 0.2662185E+00 0.3234471E+01 0.1824135E-01 0.9046693E-01 -0.1059040E+00 -0.1543704E-01
83 -1.465093 0.887314 -2.601957 0.1932634E+00 0.7336668E+00 0.2025040E+01 0.6067785E+01 0.5268432E-01 0.3077666E+00 -0.4321166E+00 -0.1243499E+00
84 -1.309369 1.132872 -1.248710 0.3989685E-01 0.1566458E+00 0.5647022E-01 0.2049237E+01 0.1530530E-01 0.3948281E-01 -0.3980417E-01 -0.3213667E-03
86 -0.382050 -2.550276 2.136863 0.1848133E+00 0.7134227E+00 0.1856041E+01 0.5791908E+01 0.6280609E-01 0.2910737E+00 -0.4037918E+00 -0.1127181E+00
87 0.707600 -1.639639 -0.443967 0.5097944E-01 0.2138443E+00 0.1166346E+00 0.2258607E+01 0.1034025E-01 0.5576530E-01 -0.5806954E-01 -0.2304236E-02
88 0.332012 -1.843984 1.204211 0.4023908E-01 0.1526581E+00 0.5465782E-01 0.2132914E+01 0.8947025E-01 0.3900997E-01 -0.3985540E-01 -0.8454341E-03
89 0.342413 0.653453 1.066186 0.2027563E+00 0.7424875E+00 0.2374396E+01 0.6494531E+01 0.3869598E-01 0.3246691E+00 -0.4637163E+00 -0.1390472E+00
91 1.078857 0.622400 3.866933 0.1587389E+00 0.6238725E+00 0.1380749E+01 0.5140312E+01 0.1446958E+00 0.2375996E+00 -0.3192310E+00 -0.8163144E-01
92 2.143786 -1.594865 -0.642224 0.4931474E-01 0.2069898E+00 0.1092987E+00 0.2207795E+01 0.1449512E-01 0.5353959E-01 -0.5533174E-01 -0.1792143E-02
93 2.054584 -2.737491 -1.625744 0.2350815E+00 0.8577183E+00 0.2957923E+01 0.7193924E+01 0.2300561E-01 0.4000514E+00 -0.5856732E+00 -0.1856218E+00
95 3.507917 1.728278 0.634560 0.7207292E-01 0.2965135E+00 0.2460697E+00 0.2900829E+01 0.3520201E-01 0.8525788E-01 -0.9638738E-01 -0.1112950E-01
96 -2.980490 0.935748 -2.687266 0.2534659E+00 0.9199584E+00 0.3454093E+01 0.7604035E+01 0.6971179E-02 0.4448012E+00 -0.6596128E+00 -0.2148116E+00
98 -0.047557 -0.190651 0.582900 0.1916105E+00 0.6160513E+00 0.1837182E+01 0.7123527E+01 0.1923664E-01 0.2855276E+00 -0.4170424E+00 -0.1315148E+00
99 0.143674 1.016470 -2.734751 0.8861160E-01 0.3462734E+00 0.3703989E+00 0.3504922E+01 0.9300024E-02 0.1082815E+00 -0.1299946E+00 -0.2171310E-01
100 -0.678704 0.358395 1.121606 0.2117185E+00 0.7812968E+00 0.2580238E+01 0.6633283E+01 0.5061521E-01 0.3461562E+00 -0.4969883E+00 -0.1508320E+00
102 0.379480 1.262275 -1.421157 0.3841578E-01 0.1550764E+00 0.5553412E-01 0.1943495E+01 0.5245638E-01 0.3840399E-01 -0.3803889E-01 0.3651074E-03
103 0.766952 2.199070 -2.213926 0.1247963E+00 0.4894972E+00 0.7926740E+00 0.4387319E+01 0.3276439E-01 0.1710654E+00 -0.2197565E+00 -0.4869108E-01
104 1.323239 -2.799787 -0.296628 0.1028146E+00 0.4016491E+00 0.5229149E+00 0.3871305E+01 0.2208165E-01 0.1317293E+00 -0.1630463E+00 -0.3131700E-01
105 1.760268 -0.464124 3.192538 0.1241723E+00 0.5246979E+00 0.8638350E+00 0.4058929E+01 0.2340464E-01 0.1761876E+00 -0.2212008E+00 -0.4501316E-01
106 -0.517706 0.483089 2.865852 0.6762965E-02 0.2909846E-01 0.1419104E-02 0.5727587E+00 0.5629417E+00 0.5544176E-02 -0.3813738E-02 0.1730438E-02
107 2.552921 4.359413 2.050381 0.2560302E+00 0.9042259E+00 0.3463952E+01 0.7867225E+01 0.4540178E-02 0.4471105E+00 -0.6681646E+00 -0.2210541E+00
108 2.931117 3.095286 1.311006 0.2141864E+00 0.8018204E+00 0.2503870E+01 0.6589549E+01 0.4520013E-01 0.3537882E+00 -0.5071213E+00 -0.1533331E+00
109 -3.230655 -1.421975 1.266105 0.2408489E+00 0.8520480E+00 0.3054274E+01 0.7540329E+01 0.1581312E-01 0.4097047E+00 -0.6063975E+00 -0.1966927E+00
110 -0.870025 4.530816 -0.830867 0.2621519E+00 0.9649895E+00 0.3782023E+01 0.7667946E+01 0.6911063E-02 0.4691436E+00 -0.6970398E+00 -0.2278962E+00
111 2.478383 0.358434 4.284538 0.2602177E+00 0.9831927E+00 0.3796128E+01 0.7433656E+01 0.4959104E-02 0.4683953E+00 -0.6909924E+00 -0.2225971E+00
112 0.148786 0.638199 4.904736 0.3314117E+00 -0.1773492E+01 0.6344665E+01 -0.6166853E+01 0.4065637E-02 0.1601207E+00 -0.7636144E+00 -0.6034937E+00
113 1.504142 0.755389 2.448044 0.6172143E-01 0.2536747E+00 0.1731828E+00 0.2618560E+01 0.2239965E-01 0.6995673E-01 -0.7649477E-01 -0.6538045E-02
114 -2.552562 -0.822889 -0.010915 0.1088736E+00 0.4564879E+00 0.6318391E+00 0.3747326E+01 0.2105414E-01 0.1473567E+00 -0.1805914E+00 -0.3323471E-01
115 -2.241167 1.967490 -1.835844 0.1792891E+00 0.6906182E+00 0.1744789E+01 0.5688069E+01 0.4932932E-01 0.2787815E+00 -0.3849085E+00 -0.1061270E+00
116 -0.099550 3.311520 -1.378240 0.1488372E+00 0.5858044E+00 0.1183286E+01 0.4917147E+01 0.4248687E-01 0.2176543E+00 -0.2888575E+00 -0.7120322E-01
117 0.115683 3.735013 0.015947 0.1313480E+00 0.5617666E+00 0.9889920E+00 0.4163223E+01 0.3126097E-01 0.1910761E+00 -0.2417105E+00 -0.5063443E-01
119 1.479404 3.682759 1.143081 0.1642062E+00 0.7075952E+00 0.1588482E+01 0.4795244E+01 0.1529535E-01 0.2593113E+00 -0.3417239E+00 -0.8241254E-01
120 -0.254455 0.762203 0.258379 0.1964291E+00 0.6729239E+00 0.2110658E+01 0.6797100E+01 0.1481133E-01 0.3027344E+00 -0.4372379E+00 -0.1345035E+00
121 2.179164 2.962100 2.618280 0.1710921E+00 0.6777101E+00 0.1609408E+01 0.5361495E+01 0.3764648E-01 0.2643492E+00 -0.3592708E+00 -0.9492163E-01
122 0.711816 -3.428186 2.691872 0.2542061E+00 0.9244603E+00 0.3481805E+01 0.7603875E+01 0.9797012E-03 0.4469717E+00 -0.6628284E+00 -0.2158567E+00
123 0.598984 -2.686409 -1.619006 0.2357577E+00 0.8680342E+00 0.2996018E+01 0.7142540E+01 0.1888586E-01 0.4030044E+00 -0.5890003E+00 -0.1859959E+00
124 0.977652 -3.010324 1.265751 0.1829652E+00 0.6931046E+00 0.1792911E+01 0.5862665E+01 0.5560585E-01 0.2848275E+00 -0.3963787E+00 -0.1115513E+00
125 -1.497620 3.178554 -1.155385 0.1164829E+00 0.4546495E+00 0.6878228E+00 0.4210884E+01 0.5965668E-02 0.1555448E+00 -0.1974272E+00 -0.4188240E-01
126 -1.276329 3.495581 0.208366 0.1574747E+00 0.6057663E+00 0.1330983E+01 0.5223875E+01 0.1274382E+00 0.2328130E+00 -0.3141845E+00 -0.8137146E-01
127 -2.490251 0.337759 -1.365672 0.1695996E+00 0.7132810E+00 0.1648840E+01 0.5020269E+01 0.3541780E-01 0.2680828E+00 -0.3578453E+00 -0.8976253E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 1.320514 2.193968 -0.088450 0.3811014E-02 0.1550801E-01 0.1156182E-03 0.4131662E+00 -0.2509811E+00 0.2851642E-02 -0.1826283E-02 0.1025360E-02
57 1.381632 0.167002 -0.422216 0.4514674E-02 0.1821490E-01 0.1251750E-03 0.4665488E+00 -0.1878100E+00 0.3389905E-02 -0.2226086E-02 0.1163819E-02
60 1.791965 -0.776365 1.259483 0.4462398E-02 0.1836745E-01 0.1763765E-03 0.4537793E+00 -0.2745595E+00 0.3408524E-02 -0.2225185E-02 0.1183339E-02
94 2.514179 1.666406 1.784204 0.1085175E-01 0.4308419E-01 0.7106474E-03 0.8507358E+00 -0.5071529E+00 0.8707917E-02 -0.6644788E-02 0.2063130E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 88 1 13 2.478962 2.480119 29
2 80 1 24 1.857071 1.857268 22
3 124 1 33 1.845268 1.845734 22
4 86 1 39 1.838700 1.839183 23
5 122 1 41 1.721859 1.721863 21
6 79 2 5 1.727003 1.727097 22
7 46 2 29 3.073181 3.080477 33
8 53 3 15 2.382933 2.384277 27
9 126 3 23 1.910362 1.911227 25
10 117 3 25 1.958145 1.958317 23
11 110 3 26 1.709954 1.709959 20
12 125 3 34 2.021770 2.022628 25
13 116 3 40 1.929198 1.929943 23
14 77 4 16 2.735201 2.736675 31
15 78 4 21 1.712441 1.712484 26
16 71 4 22 1.770899 1.771140 22
17 76 4 27 1.987680 1.988171 26
18 74 4 35 1.926570 1.927174 23
19 95 4 38 2.187321 2.188683 25
20 49 5 13 2.605716 2.609501 29
21 81 5 14 2.181776 2.183605 27
22 114 5 18 2.010354 2.010801 23
23 109 5 28 1.715872 1.715933 21
24 48 5 39 2.062962 2.063932 28
25 65 6 8 1.707267 1.707276 21
26 102 6 15 2.466951 2.467998 29
27 61 6 20 1.892080 1.892617 26
28 66 6 27 1.875679 1.876347 27
29 99 6 31 2.109022 2.110217 25
30 103 6 40 1.974127 1.975017 25
31 107 7 9 1.719593 1.719609 21
32 69 7 16 2.767470 2.773280 31
33 119 7 25 1.869899 1.870041 22
34 121 7 32 1.867401 1.867866 23
35 108 7 38 1.783793 1.784011 22
36 113 10 16 2.279205 2.280568 27
37 91 10 17 1.905231 1.906161 25
38 105 10 24 1.980923 1.981179 29
39 64 10 32 1.999502 2.000353 23
40 70 10 35 1.953915 1.954751 28
41 111 10 37 1.712332 1.712336 21
42 87 11 13 2.329026 2.330690 27
43 93 11 19 1.724963 1.724996 23
44 55 11 20 1.949126 1.949697 25
45 92 11 22 2.338111 2.338579 27
46 123 11 29 1.723458 1.723482 22
47 104 11 33 2.046926 2.047934 28
48 84 12 15 2.472639 2.473556 29
49 127 12 18 1.860380 1.860634 22
50 96 12 30 1.723007 1.723016 21
51 83 12 31 1.823795 1.824281 25
52 115 12 34 1.851565 1.851936 22
53 98 13 36 1.583625 1.583855 21
54 106 14 17 3.062918 3.071608 33
55 100 14 36 1.542659 1.542759 21
56 120 15 36 1.570126 1.570172 23
57 89 16 36 1.553266 1.553390 22
58 112 17 43 0.980776 0.981030 21
59 45 23 42 0.981069 0.981327 22

Timing

Factor
Cpu 44016.66
System 538.05
Elapsed 45571.63


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