GENERAL INFO

Title: /AsMoW As01Mo05W07O40-0H-iso-2044800
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115706
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo5O40W7
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: -3
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 1.00
System 0.05
Elapsed 1.26

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.06
System 0.05
Elapsed 1.36

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.03
Elapsed 1.11

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.04
Elapsed 2.24

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -386.9367 eV
Kinetic Energy 414.0587 eV
Coulomb (Steric+OrbInt) Energy -102.7456 eV
XC Energy -365.9762 eV
Solvation -10.3108 eV
Total Bonding Energy -451.9106 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000078274
Orthogonalized Fragments: 0.00055127529903
SCF: 0.00029071903855

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
2.43231186 1.35296119 -0.59628217 2.84643591

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.76936432 -0.33787230 -3.25381942 2.78543808 0.77325813 -1.01607376

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.741433 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.303 41.481 227.434 318.219
Internal Energy (kcal.mol-1): 0.889 0.889 123.648 125.425
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.839 228.801
G (kJ.mol-1 // kcal.mol-1) -43472.4 // -10390.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.102296 -2.506842 2.586973
W -0.104074 -2.498385 -2.593707
W -2.491591 2.589011 0.104129
W -2.517343 -2.588518 -0.114081
W -2.600041 -0.110585 -2.515646
W -2.595602 0.107269 2.510899
W 2.594213 -0.109380 2.488974
Mo 0.115392 2.497378 -2.631064
Mo -0.120035 2.518109 2.630818
Mo 2.519995 -2.630866 0.113659
Mo 2.485414 2.635390 -0.099569
Mo 2.635371 0.103757 -2.485630
O 0.970850 -0.977761 0.982289
O -0.977926 -0.974330 -0.978903
O 0.981966 0.983666 -0.978047
O -0.988595 0.972360 0.978459
O -3.005087 -1.169032 1.142733
O 3.025685 -1.186220 -1.148132
O -3.000477 1.156013 -1.136498
O 2.993165 1.156406 1.127215
O 1.153314 -1.135100 -2.990130
O 1.167339 1.146652 2.997769
O -1.188951 1.140243 -3.019510
O -1.166244 -1.132079 3.005413
O -1.130690 2.989992 -1.156591
O -1.136132 -2.993583 1.163553
O 1.145664 3.028036 1.180190
O 1.146395 -3.009775 -1.169217
O 3.416140 -1.539868 1.496209
O -3.419795 -1.533834 -1.494263
O 3.417483 1.538912 -1.514942
O -3.407699 1.529236 1.504679
O 1.526784 -1.495795 3.403653
O 1.526602 1.504436 -3.424637
O -1.541695 1.498838 3.430341
O -1.543465 -1.500469 -3.410558
O -1.492955 -3.407984 -1.521579
O -1.498548 3.413452 1.539089
O 1.498718 -3.424612 1.539890
O 1.508007 3.425150 -1.542811
O -0.216238 -3.698132 3.792277
O 0.210339 -3.691127 -3.799437
O -0.211172 3.697569 -3.811133
O 0.202489 3.701943 3.826412
O 3.703624 -3.827679 -0.204094
O 3.694046 3.811440 0.213147
O -3.685498 3.793674 -0.213129
O -3.702390 -3.798050 0.208637
O -3.812605 0.204703 -3.699786
O -3.799843 -0.211953 3.702966
O 3.798488 0.208611 3.682919
O 3.808043 -0.211540 -3.696947
As 0.006773 0.010656 -0.003151

Total CPs

Type CP Number
3,-3 53
3,+1 39
3,-1 81
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.102296 -2.506842 2.586973 0.4361414E+07
2 -0.104074 -2.498385 -2.593707 0.4361414E+07
3 -2.491591 2.589011 0.104129 0.4361414E+07
4 -2.517343 -2.588518 -0.114081 0.4361414E+07
5 -2.600041 -0.110585 -2.515646 0.4361414E+07
6 -2.595602 0.107269 2.510899 0.4361414E+07
7 2.594213 -0.109380 2.488974 0.4361414E+07
8 0.115392 2.497378 -2.631064 0.1240648E+06
9 -0.120035 2.518109 2.630818 0.1240648E+06
10 2.519995 -2.630866 0.113659 0.1240648E+06
11 2.485414 2.635390 -0.099569 0.1240648E+06
12 2.635371 0.103757 -2.485630 0.1240648E+06
13 0.970850 -0.977761 0.982289 0.3190183E+03
14 -0.977926 -0.974330 -0.978903 0.3190081E+03
15 0.981966 0.983666 -0.978047 0.3190477E+03
16 -0.988595 0.972360 0.978459 0.3190173E+03
17 -3.005087 -1.169032 1.142733 0.3188727E+03
18 3.025685 -1.186220 -1.148132 0.3190243E+03
19 -3.000477 1.156013 -1.136498 0.3188774E+03
20 2.993165 1.156406 1.127215 0.3189458E+03
21 1.153314 -1.135100 -2.990130 0.3189473E+03
22 1.167339 1.146652 2.997769 0.3189587E+03
23 -1.188951 1.140243 -3.019510 0.3189483E+03
24 -1.166244 -1.132079 3.005413 0.3188738E+03
25 -1.130690 2.989992 -1.156591 0.3189434E+03
26 -1.136132 -2.993583 1.163553 0.3188711E+03
27 1.145664 3.028036 1.180190 0.3190291E+03
28 1.146395 -3.009775 -1.169217 0.3189575E+03
29 3.416140 -1.539868 1.496209 0.3190461E+03
30 -3.419795 -1.533834 -1.494263 0.3189788E+03
31 3.417483 1.538912 -1.514942 0.3191365E+03
32 -3.407699 1.529236 1.504679 0.3189905E+03
33 1.526784 -1.495795 3.403653 0.3189896E+03
34 1.526602 1.504436 -3.424637 0.3191375E+03
35 -1.541695 1.498838 3.430341 0.3190590E+03
36 -1.543465 -1.500469 -3.410558 0.3189791E+03
37 -1.492955 -3.407984 -1.521579 0.3189834E+03
38 -1.498548 3.413452 1.539089 0.3190464E+03
39 1.498718 -3.424612 1.539890 0.3190587E+03
40 1.508007 3.425150 -1.542811 0.3191284E+03
41 -0.216238 -3.698132 3.792277 0.3194041E+03
42 0.210339 -3.691127 -3.799437 0.3194000E+03
43 -0.211172 3.697569 -3.811133 0.3195506E+03
44 0.202489 3.701943 3.826412 0.3195539E+03
45 3.703624 -3.827679 -0.204094 0.3195548E+03
46 3.694046 3.811440 0.213147 0.3195483E+03
47 -3.685498 3.793674 -0.213129 0.3193992E+03
48 -3.702390 -3.798050 0.208637 0.3194041E+03
49 -3.812605 0.204703 -3.699786 0.3194045E+03
50 -3.799843 -0.211953 3.702966 0.3194045E+03
51 3.798488 0.208611 3.682919 0.3194006E+03
52 3.808043 -0.211540 -3.696947 0.3195477E+03
53 0.006773 0.010656 -0.003151 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.889218 0.161960 0.168242 0.5484483E-02 0.2259675E-01 0.5691485E-03 0.5201476E+00 -0.2742914E+01 0.4255861E-02 -0.2862533E-02 0.1393327E-02
55 -1.661818 0.527369 -0.531827 0.9051950E-02 0.3543301E-01 0.1004471E-02 0.7646137E+00 -0.1448812E+01 0.7034358E-02 -0.5210464E-02 0.1823894E-02
56 0.537819 -0.518203 -1.657397 0.9061669E-02 0.3516608E-01 0.1015048E-02 0.7717965E+00 -0.1479308E+01 0.6991891E-02 -0.5192262E-02 0.1799629E-02
57 0.538869 -1.667036 -0.530458 0.8622864E-02 0.3358471E-01 0.9106998E-03 0.7439735E+00 -0.1459139E+01 0.6638541E-02 -0.4880904E-02 0.1757637E-02
59 -1.742216 -1.737535 1.744292 0.1237605E-01 0.6256125E-01 0.2598147E-02 0.7293643E+00 -0.1241338E+01 0.1232812E-01 -0.9015932E-02 0.3312190E-02
62 -2.893082 -0.169952 -0.158803 0.5488297E-02 0.2262936E-01 0.5757442E-03 0.5200002E+00 -0.2842958E+01 0.4261864E-02 -0.2866387E-02 0.1395477E-02
63 -0.180193 0.188201 2.892207 0.5355552E-02 0.2227957E-01 0.5362964E-03 0.5070454E+00 -0.2386018E+01 0.4183959E-02 -0.2798027E-02 0.1385933E-02
70 -0.535520 -0.523242 1.665048 0.8957471E-02 0.3506301E-01 0.9792029E-03 0.7592877E+00 -0.1444275E+01 0.6953123E-02 -0.5140493E-02 0.1812629E-02
72 -0.524883 1.656435 -0.535391 0.9141634E-02 0.3530919E-01 0.1029720E-02 0.7800069E+00 -0.1487096E+01 0.7032424E-02 -0.5237550E-02 0.1794874E-02
75 -1.737413 1.739724 -1.749113 0.1216094E-01 0.6127474E-01 0.2496151E-02 0.7232311E+00 -0.1249372E+01 0.1205895E-01 -0.8799212E-02 0.3259737E-02
79 -1.667451 -0.538041 0.521600 0.8862171E-02 0.3473615E-01 0.9585401E-03 0.7528902E+00 -0.1441046E+01 0.6879046E-02 -0.5074055E-02 0.1804991E-02
88 -0.151540 2.901890 0.179180 0.5357645E-02 0.2194916E-01 0.5465683E-03 0.5150135E+00 -0.2963527E+01 0.4129197E-02 -0.2771106E-02 0.1358092E-02
92 -1.055375 2.156819 1.419814 0.2770416E-01 0.1109692E+00 0.1606212E-01 0.1575140E+01 -0.3165762E+01 0.2577787E-01 -0.2381343E-01 0.1964434E-02
94 -2.173936 -1.258166 -1.195168 0.2891400E-01 0.1182173E+00 0.2043711E-01 0.1587738E+01 -0.8146544E+01 0.2752364E-01 -0.2549296E-01 0.2030686E-02
95 -0.132455 -2.893552 -0.143354 0.5380227E-02 0.2203569E-01 0.5704193E-03 0.5165999E+00 -0.3823937E+01 0.4146933E-02 -0.2784943E-02 0.1361989E-02
99 -1.162267 -2.165571 -1.289452 0.2932199E-01 0.1201064E+00 0.2103285E-01 0.1599691E+01 -0.7658109E+01 0.2802329E-01 -0.2601996E-01 0.2003323E-02
100 0.183874 -2.891216 0.174320 0.5333324E-02 0.2217324E-01 0.5344252E-03 0.5059574E+00 -0.2444363E+01 0.4162987E-02 -0.2782663E-02 0.1380324E-02
103 -0.532310 -1.655340 0.525783 0.8956325E-02 0.3508216E-01 0.9824539E-03 0.7587113E+00 -0.1446653E+01 0.6956078E-02 -0.5141616E-02 0.1814462E-02
105 -1.293864 -1.165481 -2.169766 0.2914936E-01 0.1190588E+00 0.2064371E-01 0.1597964E+01 -0.7504832E+01 0.2777027E-01 -0.2577586E-01 0.1994415E-02
108 -0.535772 0.545490 -1.675316 0.8611801E-02 0.3326505E-01 0.8985871E-03 0.7495173E+00 -0.1466071E+01 0.6583038E-02 -0.4849814E-02 0.1733224E-02
109 0.526477 1.681727 0.555222 0.8466118E-02 0.3247152E-01 0.8710394E-03 0.7463074E+00 -0.1486696E+01 0.6421659E-02 -0.4725438E-02 0.1696221E-02
110 1.657111 0.535443 0.526407 0.9141837E-02 0.3531145E-01 0.1027434E-02 0.7799857E+00 -0.1484153E+01 0.7032844E-02 -0.5237824E-02 0.1795020E-02
112 2.899495 0.179742 -0.199588 0.5276079E-02 0.2180803E-01 0.5073252E-03 0.5052608E+00 -0.2273007E+01 0.4093786E-02 -0.2735564E-02 0.1358222E-02
115 -1.128183 1.330080 2.179351 0.2758867E-01 0.1116948E+00 0.1744960E-01 0.1554050E+01 -0.4887475E+01 0.2584827E-01 -0.2377284E-01 0.2075430E-02
116 2.171169 1.399663 -1.076656 0.2719979E-01 0.1096106E+00 0.1637647E-01 0.1546571E+01 -0.3972049E+01 0.2533179E-01 -0.2326094E-01 0.2070858E-02
122 0.199000 2.899002 -0.184779 0.5309653E-02 0.2196191E-01 0.5128648E-03 0.5070529E+00 -0.2250137E+01 0.4124313E-02 -0.2758147E-02 0.1366166E-02
124 0.186414 0.201979 -2.899256 0.5265660E-02 0.2188244E-01 0.4943619E-03 0.5018863E+00 -0.2050462E+01 0.4104678E-02 -0.2738745E-02 0.1365933E-02
126 1.288847 -1.161148 2.167532 0.2971612E-01 0.1221847E+00 0.2175722E-01 0.1607866E+01 -0.7623893E+01 0.2854981E-01 -0.2655345E-01 0.1996366E-02
129 0.146793 -0.136529 2.889264 0.5405498E-02 0.2214389E-01 0.5706693E-03 0.5181062E+00 -0.3615835E+01 0.4168685E-02 -0.2801398E-02 0.1367287E-02
134 0.523246 0.546224 1.663531 0.8839148E-02 0.3431894E-01 0.9614749E-03 0.7587464E+00 -0.1472159E+01 0.6804797E-02 -0.5029859E-02 0.1774938E-02
145 2.157342 -1.419466 1.050891 0.2745560E-01 0.1097830E+00 0.1567885E-01 0.1568422E+01 -0.3136192E+01 0.2547158E-01 -0.2349742E-01 0.1974162E-02
146 1.095261 2.175331 -1.378303 0.2718795E-01 0.1099335E+00 0.1684414E-01 0.1540909E+01 -0.4689863E+01 0.2538049E-01 -0.2327759E-01 0.2102893E-02
149 -2.173137 1.291888 1.163292 0.2972776E-01 0.1221541E+00 0.2171278E-01 0.1609319E+01 -0.7411649E+01 0.2855005E-01 -0.2656158E-01 0.1988469E-02
150 1.339689 -2.175855 1.112661 0.2763909E-01 0.1118526E+00 0.1734925E-01 0.1556586E+01 -0.4553484E+01 0.2589661E-01 -0.2383007E-01 0.2066540E-02
151 1.738821 1.758890 1.737094 0.1199300E-01 0.6025873E-01 0.2414606E-02 0.7185767E+00 -0.1247617E+01 0.1184731E-01 -0.8629937E-02 0.3217372E-02
152 1.395826 1.075279 -2.171137 0.2699288E-01 0.1085619E+00 0.1599240E-01 0.1541764E+01 -0.3869714E+01 0.2506768E-01 -0.2299489E-01 0.2072791E-02
153 1.757637 -1.745845 -1.738400 0.1199983E-01 0.6035384E-01 0.2422548E-02 0.7181246E+00 -0.1248557E+01 0.1186487E-01 -0.8641285E-02 0.3223587E-02
155 1.681669 -0.549112 -0.530690 0.8406441E-02 0.3227293E-01 0.8564884E-03 0.7420987E+00 -0.1481157E+01 0.6376726E-02 -0.4685219E-02 0.1691507E-02
163 2.901876 -0.174903 0.142897 0.5328140E-02 0.2181398E-01 0.5456654E-03 0.5134572E+00 -0.3172222E+01 0.4102353E-02 -0.2751211E-02 0.1351142E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -3.017137 -0.868157 -1.960696 0.1459266E+00 0.5761604E+00 0.1132237E+01 0.4837569E+01 0.4090319E-01 0.2121607E+00 -0.2802814E+00 -0.6812063E-01
61 -1.750800 -0.533309 -1.711125 0.4684293E-01 0.1907865E+00 0.8744100E-01 0.2198563E+01 0.1177800E-01 0.4927509E-01 -0.5085356E-01 -0.1578465E-02
64 -3.138125 3.241222 -0.066901 0.2519023E+00 0.9193562E+00 0.3430674E+01 0.7530946E+01 0.2305513E-02 0.4417103E+00 -0.6535815E+00 -0.2118712E+00
65 -2.796510 0.565354 -1.777559 0.1487266E+00 0.6273642E+00 0.1254108E+01 0.4585722E+01 0.1197411E-01 0.2244323E+00 -0.2920235E+00 -0.6759124E-01
66 -2.897198 -0.007641 0.001410 0.5521212E-02 0.2215077E-01 0.6741398E-03 0.5365558E+00 0.3056955E+01 0.4187009E-02 -0.2836325E-02 0.1350684E-02
67 -3.009116 0.864956 1.963574 0.1507144E+00 0.5936105E+00 0.1212081E+01 0.4954917E+01 0.4704846E-01 0.2214889E+00 -0.2945751E+00 -0.7308624E-01
71 -2.959527 2.013471 0.845211 0.1300907E+00 0.5111954E+00 0.8772310E+00 0.4502325E+01 0.2335772E-01 0.1810979E+00 -0.2343969E+00 -0.5329903E-01
73 -2.978588 -2.015136 -0.846067 0.1377294E+00 0.5423675E+00 0.9965073E+00 0.4666921E+01 0.2904451E-01 0.1958607E+00 -0.2561295E+00 -0.6026881E-01
74 -2.761051 -1.830119 0.552838 0.1335521E+00 0.5619167E+00 0.9932749E+00 0.4279166E+01 0.1095235E-01 0.1938417E+00 -0.2472043E+00 -0.5336257E-01
76 -2.747177 1.823311 -0.553280 0.1319629E+00 0.5543993E+00 0.9667794E+00 0.4251512E+01 0.1126570E-01 0.1906097E+00 -0.2426195E+00 -0.5200986E-01
78 -2.796910 -0.573742 1.778651 0.1485094E+00 0.6268183E+00 0.1252224E+01 0.4578553E+01 0.1216747E-01 0.2240498E+00 -0.2913949E+00 -0.6734518E-01
81 -0.574937 1.777678 -2.816723 0.1372305E+00 0.5787115E+00 0.1037893E+01 0.4347458E+01 0.1904613E-01 0.2012821E+00 -0.2578863E+00 -0.5660420E-01
82 -1.960224 -3.005878 -0.863752 0.1498547E+00 0.5902010E+00 0.1196881E+01 0.4936251E+01 0.4476903E-01 0.2197577E+00 -0.2919651E+00 -0.7220744E-01
83 -1.778594 -2.787393 0.566930 0.1450520E+00 0.6115213E+00 0.1188653E+01 0.4512401E+01 0.1018341E-01 0.2168964E+00 -0.2809125E+00 -0.6401611E-01
85 -1.711081 -1.743254 -0.537256 0.4716808E-01 0.1924502E+00 0.8905503E-01 0.2204830E+01 0.1376377E-01 0.4975504E-01 -0.5139752E-01 -0.1642481E-02
86 -1.703275 1.741882 0.531636 0.4922858E-01 0.2012015E+00 0.9903039E-01 0.2264701E+01 0.1130046E-01 0.5251946E-01 -0.5473856E-01 -0.2219096E-02
89 -1.762129 2.785446 -0.570058 0.1555956E+00 0.6526213E+00 0.1373380E+01 0.4752779E+01 0.1628692E-01 0.2380104E+00 -0.3128655E+00 -0.7485509E-01
90 -1.753446 0.530048 1.707596 0.4813208E-01 0.1965387E+00 0.9368938E-01 0.2233004E+01 0.1689437E-01 0.5104277E-01 -0.5295086E-01 -0.1908092E-02
91 -1.952180 3.008803 0.868617 0.1478147E+00 0.5800305E+00 0.1159771E+01 0.4909360E+01 0.4492904E-01 0.2153209E+00 -0.2856341E+00 -0.7031324E-01
93 -2.025734 -0.847485 -2.972537 0.1362808E+00 0.5364319E+00 0.9724174E+00 0.4636137E+01 0.2919557E-01 0.1930291E+00 -0.2519503E+00 -0.5892116E-01
96 -1.831821 -0.550516 2.758404 0.1343417E+00 0.5652506E+00 0.1006108E+01 0.4295925E+01 0.9464729E-02 0.1953865E+00 -0.2494604E+00 -0.5407388E-01
97 -1.845232 0.553360 -2.767683 0.1357454E+00 0.5684725E+00 0.1025009E+01 0.4346224E+01 0.1084671E-01 0.1976916E+00 -0.2532651E+00 -0.5557349E-01
98 -2.023332 0.844163 2.980850 0.1326342E+00 0.5212555E+00 0.9174711E+00 0.4560249E+01 0.2545241E-01 0.1859198E+00 -0.2415258E+00 -0.5560598E-01
102 -0.010875 2.905279 0.033139 0.5383078E-02 0.2148976E-01 0.6399845E-03 0.5301914E+00 0.2672783E+01 0.4056364E-02 -0.2740287E-02 0.1316077E-02
104 -0.870570 -1.956162 -3.009375 0.1465413E+00 0.5772636E+00 0.1140848E+01 0.4862268E+01 0.4179448E-01 0.2131610E+00 -0.2820062E+00 -0.6884513E-01
106 -0.872118 1.967595 3.031752 0.1411448E+00 0.5537643E+00 0.1033375E+01 0.4761347E+01 0.5935716E-01 0.2021550E+00 -0.2658690E+00 -0.6371397E-01
107 -0.844384 2.969546 2.040304 0.1251676E+00 0.4874766E+00 0.7886762E+00 0.4427374E+01 0.3930602E-01 0.1711728E+00 -0.2204765E+00 -0.4930367E-01
111 -0.021778 -2.896542 -0.032014 0.5391414E-02 0.2169117E-01 0.6399767E-03 0.5266250E+00 0.3730194E+01 0.4091157E-02 -0.2759523E-02 0.1331634E-02
113 -0.839718 -2.962644 -2.011681 0.1315163E+00 0.5172044E+00 0.8981074E+00 0.4531586E+01 0.2472669E-01 0.1838573E+00 -0.2384134E+00 -0.5455614E-01
114 -0.545701 1.713024 1.769816 0.4165875E-01 0.1759098E+00 0.7096808E-01 0.1961102E+01 0.8459612E-02 0.4369234E-01 -0.4340723E-01 0.2851043E-03
117 -0.555455 -2.750244 1.826063 0.1366861E+00 0.5755327E+00 0.1045142E+01 0.4342608E+01 0.8325643E-02 0.2000602E+00 -0.2562371E+00 -0.5617697E-01
118 0.526854 -1.704933 1.746215 0.4843285E-01 0.1977777E+00 0.9512934E-01 0.2242174E+01 0.1620090E-01 0.5144011E-01 -0.5343580E-01 -0.1995693E-02
119 -0.532020 -1.700125 -1.747924 0.4788795E-01 0.1954817E+00 0.9248953E-01 0.2226132E+01 0.1156850E-01 0.5071228E-01 -0.5255414E-01 -0.1841861E-02
120 -0.574452 -1.771002 2.793110 0.1479650E+00 0.6241207E+00 0.1241789E+01 0.4570281E+01 0.1113234E-01 0.2228704E+00 -0.2897106E+00 -0.6684022E-01
121 -0.538766 2.739705 -1.850256 0.1157062E+00 0.4830724E+00 0.7096638E+00 0.3919181E+01 0.3314162E-02 0.1593974E+00 -0.1980267E+00 -0.3862930E-01
123 0.863779 1.960692 -3.029778 0.1502952E+00 0.5866150E+00 0.1181279E+01 0.4990778E+01 0.7000331E-01 0.2197552E+00 -0.2928567E+00 -0.7310149E-01
125 0.537849 1.706676 -1.768786 0.4357911E-01 0.1840912E+00 0.7925925E-01 0.2020121E+01 0.1602528E-01 0.4617713E-01 -0.4633147E-01 -0.1543384E-03
128 -0.467139 -0.463474 -0.472788 0.1848324E+00 0.5089777E+00 0.1353039E+01 0.8119785E+01 0.7963751E-03 0.2570292E+00 -0.3868139E+00 -0.1297848E+00
130 0.030151 -0.020877 2.895079 0.5418491E-02 0.2178664E-01 0.6464378E-03 0.5287133E+00 0.3475000E+01 0.4111060E-02 -0.2775460E-02 0.1335600E-02
131 -0.473168 0.473392 0.469264 0.1864660E+00 0.5156120E+00 0.1383330E+01 0.8133730E+01 0.3399118E-02 0.2606790E+00 -0.3924550E+00 -0.1317760E+00
132 0.065524 -3.144331 -3.246621 0.2523217E+00 0.9182069E+00 0.3434946E+01 0.7561308E+01 0.2832739E-02 0.4423197E+00 -0.6550877E+00 -0.2127680E+00
133 1.772903 0.533244 -1.698173 0.4347257E-01 0.1832442E+00 0.7863879E-01 0.2021196E+01 0.1800518E-01 0.4597288E-01 -0.4613472E-01 -0.1618382E-03
135 -0.069464 -3.152019 3.239626 0.2526693E+00 0.9206364E+00 0.3448564E+01 0.7558677E+01 0.1277723E-02 0.4433891E+00 -0.6566191E+00 -0.2132300E+00
136 0.558217 -2.754909 -1.832018 0.1318931E+00 0.5514252E+00 0.9615315E+00 0.4270675E+01 0.1391104E-01 0.1900274E+00 -0.2421986E+00 -0.5217115E-01
137 0.842074 -2.975847 2.018465 0.1329750E+00 0.5227046E+00 0.9226891E+00 0.4567096E+01 0.2646463E-01 0.1865859E+00 -0.2424955E+00 -0.5590970E-01
138 0.568531 -1.767554 -2.787718 0.1561885E+00 0.6547892E+00 0.1383701E+01 0.4767166E+01 0.1713361E-01 0.2391936E+00 -0.3146898E+00 -0.7549627E-01
139 0.860860 -1.957027 3.002622 0.1483270E+00 0.5841203E+00 0.1170719E+01 0.4903183E+01 0.4441919E-01 0.2166887E+00 -0.2873474E+00 -0.7065866E-01
140 0.561667 1.790669 2.805128 0.1392474E+00 0.5869445E+00 0.1068584E+01 0.4391992E+01 0.2102025E-01 0.2052347E+00 -0.2637333E+00 -0.5849860E-01
141 0.845089 2.966446 -2.043249 0.1185936E+00 0.4587116E+00 0.6989250E+00 0.4300399E+01 0.3203486E-01 0.1586454E+00 -0.2026129E+00 -0.4396749E-01
142 0.544175 2.769211 1.862022 0.1160646E+00 0.4813457E+00 0.7111010E+00 0.3953568E+01 0.6226876E-02 0.1595173E+00 -0.1986982E+00 -0.3918089E-01
143 -0.058479 3.139936 -3.262192 0.2413964E+00 0.8641387E+00 0.3091401E+01 0.7463017E+01 0.1224516E-02 0.4127348E+00 -0.6094350E+00 -0.1967002E+00
144 0.051888 3.151871 3.270525 0.2423523E+00 0.8623039E+00 0.3102907E+01 0.7528318E+01 0.1890461E-02 0.4142047E+00 -0.6128335E+00 -0.1986288E+00
147 0.470589 -0.465238 0.471972 0.1866768E+00 0.5162726E+00 0.1387692E+01 0.8138634E+01 0.3275626E-02 0.2611185E+00 -0.3931688E+00 -0.1320503E+00
148 0.476910 0.479958 -0.473167 0.1905372E+00 0.5309128E+00 0.1458710E+01 0.8188847E+01 0.1067692E-03 0.2696340E+00 -0.4065397E+00 -0.1369058E+00
154 1.713165 -1.769499 0.539529 0.4135735E-01 0.1746189E+00 0.6977982E-01 0.1951835E+01 0.9073557E-02 0.4330428E-01 -0.4295384E-01 0.3504395E-03
156 1.850377 -0.545692 -2.734946 0.1145380E+00 0.4779194E+00 0.6941196E+00 0.3895006E+01 0.5573891E-02 0.1572157E+00 -0.1949515E+00 -0.3773583E-01
157 1.743622 -0.533600 1.699034 0.4868780E-01 0.1987825E+00 0.9629260E-01 0.2250446E+01 0.1152595E-01 0.5176997E-01 -0.5384431E-01 -0.2074342E-02
158 1.699998 1.773715 -0.528273 0.4392845E-01 0.1851596E+00 0.8065397E-01 0.2035370E+01 0.1410207E-01 0.4656278E-01 -0.4683566E-01 -0.2728790E-03
160 1.968351 -3.028608 0.867927 0.1404704E+00 0.5509776E+00 0.1022365E+01 0.4747379E+01 0.5824348E-01 0.2008171E+00 -0.2638898E+00 -0.6307268E-01
161 1.791442 -2.811368 -0.565791 0.1389183E+00 0.5858653E+00 0.1064083E+01 0.4382761E+01 0.2101216E-01 0.2046320E+00 -0.2627978E+00 -0.5816571E-01
162 2.037514 0.836792 -2.959928 0.1123773E+00 0.4342555E+00 0.6203111E+00 0.4152714E+01 0.2557488E-01 0.1475150E+00 -0.1864662E+00 -0.3895117E-01
164 1.773657 2.823004 0.579757 0.1476503E+00 0.6184251E+00 0.1206924E+01 0.4596037E+01 0.2721670E-01 0.2215002E+00 -0.2883941E+00 -0.6689393E-01
165 1.957789 3.031347 -0.864553 0.1450570E+00 0.5648008E+00 0.1091449E+01 0.4885952E+01 0.6476941E-01 0.2091164E+00 -0.2770326E+00 -0.6791618E-01
166 2.014364 -0.843318 2.956411 0.1322206E+00 0.5195630E+00 0.9086807E+00 0.4551351E+01 0.2594882E-01 0.1851236E+00 -0.2403564E+00 -0.5523281E-01
167 2.789379 0.567545 1.759339 0.1541172E+00 0.6466777E+00 0.1346227E+01 0.4720743E+01 0.1623176E-01 0.2349796E+00 -0.3082897E+00 -0.7331016E-01
168 3.027915 0.864918 -1.961099 0.1497632E+00 0.5828766E+00 0.1169454E+01 0.4993196E+01 0.6855958E-01 0.2184135E+00 -0.2911078E+00 -0.7269432E-01
169 3.153658 -3.271256 -0.055708 0.2424758E+00 0.8620386E+00 0.3104633E+01 0.7537033E+01 0.1352957E-02 0.4143903E+00 -0.6132710E+00 -0.1988807E+00
170 2.768917 -1.864924 -0.548937 0.1183219E+00 0.4916628E+00 0.7428895E+00 0.3996881E+01 0.4829259E-02 0.1638237E+00 -0.2047317E+00 -0.4090801E-01
171 2.971657 -2.041015 0.840187 0.1242289E+00 0.4845379E+00 0.7769917E+00 0.4398687E+01 0.3802066E-01 0.1695617E+00 -0.2179890E+00 -0.4842727E-01
172 2.955980 2.043924 -0.840483 0.1123175E+00 0.4344237E+00 0.6198381E+00 0.4147429E+01 0.2665939E-01 0.1474765E+00 -0.1863471E+00 -0.3887059E-01
173 2.736488 1.851745 0.543961 0.1171111E+00 0.4883996E+00 0.7284779E+00 0.3955194E+01 0.3540403E-02 0.1618881E+00 -0.2016762E+00 -0.3978816E-01
174 3.132519 3.264355 0.066791 0.2410307E+00 0.8634237E+00 0.3082912E+01 0.7450349E+01 0.8677271E-03 0.4119376E+00 -0.6080193E+00 -0.1960817E+00
175 3.013121 -0.871620 1.949433 0.1494404E+00 0.5870838E+00 0.1189075E+01 0.4939615E+01 0.4553572E-01 0.2186793E+00 -0.2905876E+00 -0.7190835E-01
176 2.821665 -0.580737 -1.775315 0.1458347E+00 0.6101288E+00 0.1174599E+01 0.4563449E+01 0.2557741E-01 0.2177003E+00 -0.2828683E+00 -0.6516807E-01
177 2.905314 -0.039627 0.012088 0.5348157E-02 0.2137550E-01 0.6300173E-03 0.5272751E+00 0.2900744E+01 0.4032198E-02 -0.2720522E-02 0.1311676E-02
178 -3.159187 -3.243563 0.060016 0.2530795E+00 0.9194607E+00 0.3452132E+01 0.7588830E+01 0.1155320E-02 0.4439781E+00 -0.6580910E+00 -0.2141129E+00
179 -3.247690 -0.064878 3.156499 0.2527173E+00 0.9205079E+00 0.3449147E+01 0.7562125E+01 0.1271270E-02 0.4434595E+00 -0.6567920E+00 -0.2133325E+00
180 -3.256730 0.059517 -3.156998 0.2529869E+00 0.9188928E+00 0.3449267E+01 0.7588893E+01 0.1487185E-02 0.4437062E+00 -0.6576893E+00 -0.2139830E+00
181 3.246222 0.062117 3.135552 0.2519738E+00 0.9190328E+00 0.3431703E+01 0.7537161E+01 0.2221891E-02 0.4417929E+00 -0.6538276E+00 -0.2120347E+00
182 1.831444 0.555727 2.743952 0.1303864E+00 0.5454078E+00 0.9377761E+00 0.4235900E+01 0.1377336E-01 0.1871635E+00 -0.2379751E+00 -0.5081155E-01
183 3.262513 -0.064037 -3.134199 0.2410057E+00 0.8626584E+00 0.3080389E+01 0.7455669E+01 0.3663260E-03 0.4117637E+00 -0.6078628E+00 -0.1960991E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.111406 -1.100291 1.103939 0.5261262E-02 0.2061175E-01 0.1533960E-03 0.5320856E+00 -0.3733717E-01 0.3892259E-02 -0.2631580E-02 0.1260679E-02
68 -1.099975 1.101491 -1.134678 0.5275445E-02 0.2048134E-01 0.1517478E-03 0.5378814E+00 -0.7197130E-01 0.3872579E-02 -0.2624823E-02 0.1247756E-02
69 0.005511 0.033274 -2.327911 0.4679741E-02 0.1907238E-01 0.1762810E-03 0.4730548E+00 -0.3649214E+00 0.3554658E-02 -0.2341221E-02 0.1213436E-02
77 -2.320437 -0.012486 -0.002141 0.4801981E-02 0.1967964E-01 0.1837119E-03 0.4785898E+00 -0.2690536E+00 0.3672376E-02 -0.2424843E-02 0.1247533E-02
80 0.013284 2.325119 0.020301 0.4668439E-02 0.1893655E-01 0.1731785E-03 0.4745315E+00 -0.3425733E+00 0.3530508E-02 -0.2326878E-02 0.1203630E-02
84 1.090736 1.145001 1.110162 0.5206319E-02 0.2009613E-01 0.1466537E-03 0.5362723E+00 -0.3086667E-01 0.3798397E-02 -0.2572761E-02 0.1225636E-02
87 1.137853 -1.113847 -1.087129 0.5132456E-02 0.1984983E-01 0.1432692E-03 0.5301494E+00 -0.2286773E-01 0.3746780E-02 -0.2531101E-02 0.1215679E-02
101 0.011564 -2.318739 -0.004390 0.4684174E-02 0.1919865E-01 0.1757967E-03 0.4706854E+00 -0.2892338E+00 0.3576298E-02 -0.2352932E-02 0.1223366E-02
127 -0.010101 0.018945 2.324969 0.4727905E-02 0.1936847E-01 0.1807060E-03 0.4738407E+00 -0.3027781E+00 0.3610477E-02 -0.2378837E-02 0.1231641E-02
159 2.327561 -0.018962 -0.018310 0.4645261E-02 0.1884750E-01 0.1720421E-03 0.4728350E+00 -0.3426589E+00 0.3512573E-02 -0.2313271E-02 0.1199302E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 118 1 13 2.380648 2.382400 30
2 120 1 24 1.916836 1.917264 27
3 117 1 26 1.948524 1.948905 27
4 139 1 33 1.928302 1.928993 29
5 137 1 39 1.971973 1.972637 27
6 135 1 41 1.724353 1.724357 22
7 119 2 14 2.386201 2.387878 30
8 138 2 21 1.896502 1.896959 27
9 136 2 28 1.963253 1.963641 27
10 104 2 36 1.932597 1.933266 28
11 113 2 37 1.976315 1.976997 28
12 132 2 42 1.724898 1.724901 22
13 125 3 15 2.403069 2.404997 30
14 81 3 23 1.921982 1.922544 27
15 121 3 25 1.992350 1.992951 26
16 123 3 34 1.899265 1.900041 27
17 141 3 40 1.996104 1.996961 26
18 143 3 43 1.714545 1.714560 21
19 114 4 16 2.423639 2.425178 31
20 140 4 22 1.916475 1.917043 27
21 142 4 27 1.991567 1.992170 25
22 106 4 35 1.923348 1.924145 27
23 107 4 38 1.973274 1.974145 27
24 144 4 44 1.713164 1.713176 23
25 154 5 13 2.426339 2.427841 27
26 170 5 18 1.983644 1.984227 27
27 161 5 28 1.917321 1.917895 25
28 171 5 29 1.976056 1.976929 28
29 160 5 39 1.925402 1.926211 24
30 169 5 45 1.712981 1.712996 23
31 158 6 15 2.400056 2.401921 27
32 173 6 20 1.987511 1.988067 30
33 164 6 27 1.893907 1.894490 25
34 172 6 31 2.018489 2.019289 28
35 165 6 40 1.913634 1.914425 25
36 174 6 46 1.715132 1.715146 24
37 86 7 16 2.374239 2.375932 30
38 76 7 19 1.962550 1.962905 27
39 89 7 25 1.897960 1.898416 27
40 71 7 32 1.980888 1.981561 27
41 91 7 38 1.930013 1.930689 28
42 64 7 47 1.725479 1.725484 23
43 85 8 14 2.392347 2.394084 30
44 74 8 17 1.957656 1.958034 27
45 83 8 26 1.924622 1.925055 27
46 73 8 30 1.957467 1.958142 27
47 82 8 37 1.924044 1.924725 27
48 178 8 48 1.723790 1.723793 23
49 61 9 14 2.395598 2.397316 30
50 65 9 19 1.914855 1.915288 27
51 97 9 23 1.951826 1.952236 27
52 58 9 30 1.934130 1.934809 28
53 93 9 36 1.961886 1.962572 28
54 180 9 49 1.723922 1.723928 24
55 90 10 16 2.383113 2.384878 30
56 78 10 17 1.915333 1.915764 27
57 96 10 24 1.955401 1.955775 26
58 67 10 32 1.921971 1.922648 26
59 98 10 35 1.972957 1.973622 28
60 179 10 50 1.724274 1.724278 22
61 157 11 13 2.378970 2.380646 27
62 167 11 20 1.901517 1.901985 29
63 182 11 22 1.967856 1.968248 27
64 175 11 29 1.925472 1.926132 28
65 166 11 33 1.974383 1.975054 25
66 181 11 51 1.725369 1.725376 25
67 133 12 15 2.404328 2.406258 30
68 176 12 18 1.898759 1.899346 27
69 156 12 21 1.996441 1.997032 25
70 168 12 31 1.900949 1.901725 30
71 162 12 34 2.018168 2.019019 25
72 183 12 52 1.715185 1.715201 24
73 147 13 53 1.696321 1.696324 22
74 128 14 53 1.700565 1.700567 25
75 148 15 53 1.687653 1.687654 23
76 131 16 53 1.696817 1.696822 25
77 66 17 19 3.255879 3.264601 35
78 177 18 20 3.265909 3.275620 35
79 130 22 24 3.261638 3.271663 35
80 102 25 27 3.262481 3.271914 35
81 111 26 28 3.263741 3.273444 35

Timing

Factor
Cpu 216363.82
System 376.99
Elapsed 217767.02


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