GENERAL INFO

Title: /AsMoW As01Mo03W09O40-0H-iso-25200
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115711
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo3O40W9
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 1.47
System 0.06
Elapsed 2.83

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.05
Elapsed 2.11

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.98
System 0.05
Elapsed 1.94

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.09
Elapsed 4.01

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -399.8812 eV
Kinetic Energy 414.9664 eV
Coulomb (Steric+OrbInt) Energy -83.3589 eV
XC Energy -376.6987 eV
Solvation -10.3028 eV
Total Bonding Energy -455.2753 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073709
Orthogonalized Fragments: 0.00055220964606
SCF: 0.00032093134294

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
2.60493627 -1.09527624 -0.08007775 2.82696577

Quadrupole moment

XX YY ZZ XY XZ YZ
4.31512107 -4.06661604 -0.17691697 -3.73790212 0.55895192 -0.57721896

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.747090 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.502 41.678 228.659 319.839
Internal Energy (kcal.mol-1): 0.889 0.889 123.804 125.582
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.628 228.589
G (kJ.mol-1 // kcal.mol-1) -43798.5 // -10468.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.102763 -2.522785 2.569445
W -0.117272 -2.532859 -2.580403
W 0.115108 2.531418 -2.569562
W -0.103933 2.531261 2.571000
W 2.533908 2.572229 -0.108476
W -2.535853 2.569654 0.109136
W -2.536567 -2.560973 -0.109056
W -2.570162 -0.100565 -2.536762
W -2.574018 0.117377 2.540593
Mo 2.532930 -2.599096 0.103965
Mo 2.590904 -0.114034 2.536590
Mo 2.590422 0.096522 -2.533770
O 0.968473 -0.987809 0.981657
O -0.977334 -0.970532 -0.983146
O 0.976154 0.987707 -0.965571
O -0.983739 0.974878 0.981137
O -2.994554 -1.158024 1.149733
O 3.010439 -1.159067 -1.148479
O -3.006455 1.152901 -1.145687
O 3.003135 1.171470 1.145877
O 1.155180 -1.156342 -2.998398
O 1.149902 1.151137 2.997521
O -1.161947 1.145162 -3.001347
O -1.162392 -1.144125 3.007105
O -1.151123 2.991198 -1.156260
O -1.136570 -2.994194 1.150950
O 1.142846 3.006336 1.157815
O 1.155431 -3.008969 -1.172543
O 3.417805 -1.517653 1.508343
O -3.409011 -1.521975 -1.508372
O 3.412467 1.533208 -1.509225
O -3.418967 1.515551 1.504746
O 1.521275 -1.512164 3.413654
O 1.513399 1.507336 -3.408471
O -1.528963 1.508617 3.413973
O -1.526646 -1.507750 -3.415966
O -1.500048 -3.408885 -1.516298
O -1.513314 3.406203 1.520761
O 1.516904 -3.414654 1.531888
O 1.503376 3.416528 -1.520937
O -0.214146 -3.723865 3.765445
O 0.198144 -3.729185 -3.780610
O -0.207676 3.727331 -3.768353
O 0.208963 3.728279 3.771423
O 3.732340 -3.780937 -0.211724
O 3.727482 3.775466 0.207808
O -3.731844 3.768586 -0.211034
O -3.727543 -3.764403 0.212126
O -3.771887 0.215783 -3.730817
O -3.776212 -0.205512 3.732342
O 3.776369 0.213382 3.729397
O 3.776891 -0.218078 -3.728838
As 0.005067 -0.001682 0.005776

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.102763 -2.522785 2.569445 0.4361414E+07
2 -0.117272 -2.532859 -2.580403 0.4361414E+07
3 0.115108 2.531418 -2.569562 0.4361414E+07
4 -0.103933 2.531261 2.571000 0.4361414E+07
5 2.533908 2.572229 -0.108476 0.4361414E+07
6 -2.535853 2.569654 0.109136 0.4361414E+07
7 -2.536567 -2.560973 -0.109056 0.4361414E+07
8 -2.570162 -0.100565 -2.536762 0.4361414E+07
9 -2.574018 0.117377 2.540593 0.4361414E+07
10 2.532930 -2.599096 0.103965 0.1240648E+06
11 2.590904 -0.114034 2.536590 0.1240648E+06
12 2.590422 0.096522 -2.533770 0.1240647E+06
13 0.968473 -0.987809 0.981657 0.3190355E+03
14 -0.977334 -0.970532 -0.983146 0.3190128E+03
15 0.976154 0.987707 -0.965571 0.3190245E+03
16 -0.983739 0.974878 0.981137 0.3190124E+03
17 -2.994554 -1.158024 1.149733 0.3188698E+03
18 3.010439 -1.159067 -1.148479 0.3190235E+03
19 -3.006455 1.152901 -1.145687 0.3188722E+03
20 3.003135 1.171470 1.145877 0.3189459E+03
21 1.155180 -1.156342 -2.998398 0.3189455E+03
22 1.149902 1.151137 2.997521 0.3189417E+03
23 -1.161947 1.145162 -3.001347 0.3188708E+03
24 -1.162392 -1.144125 3.007105 0.3188733E+03
25 -1.151123 2.991198 -1.156260 0.3188713E+03
26 -1.136570 -2.994194 1.150950 0.3188726E+03
27 1.142846 3.006336 1.157815 0.3188762E+03
28 1.155431 -3.008969 -1.172543 0.3189571E+03
29 3.417805 -1.517653 1.508343 0.3191249E+03
30 -3.409011 -1.521975 -1.508372 0.3189796E+03
31 3.412467 1.533208 -1.509225 0.3190520E+03
32 -3.418967 1.515551 1.504746 0.3189802E+03
33 1.521275 -1.512164 3.413654 0.3190542E+03
34 1.513399 1.507336 -3.408471 0.3190475E+03
35 -1.528963 1.508617 3.413973 0.3189792E+03
36 -1.526646 -1.507750 -3.415966 0.3189803E+03
37 -1.500048 -3.408885 -1.516298 0.3189804E+03
38 -1.513314 3.406203 1.520761 0.3189810E+03
39 1.516904 -3.414654 1.531888 0.3190639E+03
40 1.503376 3.416528 -1.520937 0.3189855E+03
41 -0.214146 -3.723865 3.765445 0.3194070E+03
42 0.198144 -3.729185 -3.780610 0.3194062E+03
43 -0.207676 3.727331 -3.768353 0.3194063E+03
44 0.208963 3.728279 3.771423 0.3194042E+03
45 3.732340 -3.780937 -0.211724 0.3195566E+03
46 3.727482 3.775466 0.207808 0.3194063E+03
47 -3.731844 3.768586 -0.211034 0.3194057E+03
48 -3.727543 -3.764403 0.212126 0.3194065E+03
49 -3.771887 0.215783 -3.730817 0.3194065E+03
50 -3.776212 -0.205512 3.732342 0.3194069E+03
51 3.776369 0.213382 3.729397 0.3195551E+03
52 3.776891 -0.218078 -3.728838 0.3195540E+03
53 0.005067 -0.001682 0.005776 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.887774 -0.164669 -0.160186 0.5474244E-02 0.2254360E-01 0.5725399E-03 0.5197528E+00 -0.2882192E+01 0.4245479E-02 -0.2855058E-02 0.1390421E-02
63 -2.176052 1.265872 1.186663 0.2926023E-01 0.1200327E+00 0.2108350E-01 0.1595058E+01 -0.8215458E+01 0.2798291E-01 -0.2595765E-01 0.2025260E-02
64 -1.745934 1.735844 -1.741198 0.1244397E-01 0.6302207E-01 0.2635556E-02 0.7306661E+00 -0.1241918E+01 0.1242235E-01 -0.9089179E-02 0.3333169E-02
68 -2.889722 0.163899 0.166536 0.5466971E-02 0.2253160E-01 0.5652743E-03 0.5188785E+00 -0.2714761E+01 0.4242399E-02 -0.2851897E-02 0.1390502E-02
72 -0.155706 0.151223 2.889522 0.5461826E-02 0.2234870E-01 0.5810336E-03 0.5223047E+00 -0.3593786E+01 0.4211152E-02 -0.2835128E-02 0.1376024E-02
73 0.537922 0.524463 1.662936 0.8954953E-02 0.3459246E-01 0.9844425E-03 0.7692556E+00 -0.1481748E+01 0.6874178E-02 -0.5100241E-02 0.1773936E-02
74 -1.657432 -0.535233 0.529785 0.8982347E-02 0.3503858E-01 0.9875796E-03 0.7633370E+00 -0.1455069E+01 0.6954191E-02 -0.5148736E-02 0.1805455E-02
77 -1.258265 -1.194296 -2.175087 0.2911622E-01 0.1195397E+00 0.2096938E-01 0.1588520E+01 -0.8723670E+01 0.2783541E-01 -0.2578590E-01 0.2049506E-02
78 -2.169428 -1.238070 -1.214074 0.2927060E-01 0.1204466E+00 0.2137611E-01 0.1590516E+01 -0.9503508E+01 0.2805661E-01 -0.2600157E-01 0.2055040E-02
79 -1.736019 -1.738744 1.743106 0.1242236E-01 0.6287071E-01 0.2622324E-02 0.7303065E+00 -0.1241316E+01 0.1239157E-01 -0.9065467E-02 0.3326106E-02
81 -0.542393 -0.527960 1.666075 0.9003473E-02 0.3502562E-01 0.9866835E-03 0.7666152E+00 -0.1455244E+01 0.6956402E-02 -0.5156399E-02 0.1800003E-02
83 -1.663784 0.532972 -0.526368 0.8898774E-02 0.3481222E-01 0.9672711E-03 0.7564236E+00 -0.1446296E+01 0.6899236E-02 -0.5095417E-02 0.1803819E-02
87 -1.227206 1.231363 2.173936 0.2924919E-01 0.1202286E+00 0.2127219E-01 0.1591457E+01 -0.9206540E+01 0.2801055E-01 -0.2596395E-01 0.2046605E-02
90 -1.202107 -2.165057 -1.250929 0.2916082E-01 0.1199340E+00 0.2117893E-01 0.1587341E+01 -0.9390671E+01 0.2792135E-01 -0.2585919E-01 0.2062161E-02
91 -0.536600 1.658939 -0.522601 0.9033950E-02 0.3525711E-01 0.1000075E-02 0.7658833E+00 -0.1455482E+01 0.7001302E-02 -0.5188328E-02 0.1812974E-02
93 -0.541482 -1.656996 0.518457 0.9184896E-02 0.3567774E-01 0.1029527E-02 0.7780477E+00 -0.1461823E+01 0.7102915E-02 -0.5286394E-02 0.1816521E-02
95 0.520947 1.664717 0.545698 0.8994519E-02 0.3504133E-01 0.9861447E-03 0.7650018E+00 -0.1453289E+01 0.6957167E-02 -0.5154001E-02 0.1803166E-02
96 -0.165820 2.886294 0.164742 0.5459450E-02 0.2248584E-01 0.5677578E-03 0.5187428E+00 -0.2831989E+01 0.4233656E-02 -0.2845851E-02 0.1387805E-02
98 0.181732 0.174060 -2.891795 0.5311193E-02 0.2201503E-01 0.5188925E-03 0.5060740E+00 -0.2291023E+01 0.4133390E-02 -0.2763022E-02 0.1370368E-02
99 -0.129592 -0.131177 -2.886599 0.5385368E-02 0.2194600E-01 0.5813636E-03 0.5195373E+00 -0.5452649E+01 0.4132741E-02 -0.2778981E-02 0.1353760E-02
101 -0.527498 0.539083 -1.659115 0.8900885E-02 0.3469797E-01 0.9645202E-03 0.7592144E+00 -0.1450725E+01 0.6880628E-02 -0.5086764E-02 0.1793864E-02
102 1.197587 2.176939 -1.248439 0.2934745E-01 0.1208232E+00 0.2139211E-01 0.1592502E+01 -0.8560188E+01 0.2815434E-01 -0.2610287E-01 0.2051468E-02
105 -0.134260 -2.891485 -0.155576 0.5378003E-02 0.2203001E-01 0.5637687E-03 0.5163769E+00 -0.3515232E+01 0.4145660E-02 -0.2783817E-02 0.1361843E-02
107 0.194055 -2.883329 0.172014 0.5329794E-02 0.2213728E-01 0.5256796E-03 0.5062205E+00 -0.2345292E+01 0.4156477E-02 -0.2778635E-02 0.1377842E-02
112 0.162013 2.883284 -0.165406 0.5455704E-02 0.2247301E-01 0.5606181E-03 0.5184456E+00 -0.2711642E+01 0.4230962E-02 -0.2843671E-02 0.1387291E-02
113 -1.182960 2.166481 1.277279 0.2930337E-01 0.1202997E+00 0.2121908E-01 0.1595430E+01 -0.8510106E+01 0.2804703E-01 -0.2601913E-01 0.2027903E-02
118 0.548274 -0.519170 -1.660115 0.8769369E-02 0.3400629E-01 0.9440598E-03 0.7556740E+00 -0.1472295E+01 0.6738451E-02 -0.4975330E-02 0.1763121E-02
121 1.662157 0.524398 0.555081 0.8795664E-02 0.3391966E-01 0.9447138E-03 0.7613941E+00 -0.1479643E+01 0.6729368E-02 -0.4978823E-02 0.1750545E-02
122 0.189991 -0.186447 2.889324 0.5389933E-02 0.2234804E-01 0.5261685E-03 0.5109118E+00 -0.2185613E+01 0.4200419E-02 -0.2813827E-02 0.1386592E-02
131 0.534805 -1.671406 -0.539476 0.8691565E-02 0.3365752E-01 0.9215620E-03 0.7522479E+00 -0.1468259E+01 0.6664537E-02 -0.4914694E-02 0.1749844E-02
132 1.667795 -0.538605 -0.531504 0.8622513E-02 0.3312052E-01 0.9092524E-03 0.7543492E+00 -0.1491158E+01 0.6561105E-02 -0.4842080E-02 0.1719025E-02
133 1.352594 -2.174962 1.101572 0.2828203E-01 0.1152292E+00 0.1835884E-01 0.1570007E+01 -0.4440698E+01 0.2674280E-01 -0.2467831E-01 0.2064487E-02
139 1.392091 -1.069155 2.165042 0.2806870E-01 0.1133383E+00 0.1699224E-01 0.1576184E+01 -0.3384219E+01 0.2633314E-01 -0.2433170E-01 0.2001443E-02
141 1.400896 1.058071 -2.154603 0.2764593E-01 0.1109632E+00 0.1614206E-01 0.1569710E+01 -0.3245164E+01 0.2575138E-01 -0.2376195E-01 0.1989432E-02
147 2.167052 1.089591 -1.363528 0.2787962E-01 0.1126558E+00 0.1721975E-01 0.1567969E+01 -0.3894621E+01 0.2613600E-01 -0.2410805E-01 0.2027948E-02
148 1.743558 1.741045 1.743164 0.1225171E-01 0.6193018E-01 0.2548135E-02 0.7245006E+00 -0.1248752E+01 0.1219122E-01 -0.8899886E-02 0.3291329E-02
149 1.755499 -1.744617 -1.740975 0.1212227E-01 0.6128647E-01 0.2493701E-02 0.7192639E+00 -0.1244220E+01 0.1205113E-01 -0.8780635E-02 0.3270492E-02
158 2.900407 -0.185295 0.187091 0.5182216E-02 0.2148183E-01 0.4881877E-03 0.4978146E+00 -0.2201153E+01 0.4025887E-02 -0.2681317E-02 0.1344571E-02
161 2.893414 0.152179 -0.150698 0.5251455E-02 0.2152405E-01 0.5392765E-03 0.5079512E+00 -0.3634187E+01 0.4042890E-02 -0.2704768E-02 0.1338122E-02
171 2.166780 -1.357091 1.108053 0.2718309E-01 0.1103662E+00 0.1737862E-01 0.1534410E+01 -0.5925023E+01 0.2545050E-01 -0.2330945E-01 0.2141058E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.719744 -1.728186 -0.537026 0.4714155E-01 0.1925556E+00 0.8904828E-01 0.2201559E+01 0.1128862E-01 0.4975602E-01 -0.5137316E-01 -0.1617134E-02
56 -3.181655 -3.212784 0.064212 0.2534135E+00 0.9199844E+00 0.3459982E+01 0.7601205E+01 0.1136912E-02 0.4447053E+00 -0.6594145E+00 -0.2147092E+00
57 -2.997112 -0.856190 -1.978004 0.1422458E+00 0.5606556E+00 0.1069190E+01 0.4764119E+01 0.3654033E-01 0.2047355E+00 -0.2693071E+00 -0.6457161E-01
58 -2.003247 -0.847276 -2.984942 0.1367874E+00 0.5393340E+00 0.9820834E+00 0.4639794E+01 0.3016575E-01 0.1941556E+00 -0.2534777E+00 -0.5932210E-01
59 -2.894077 -0.006974 -0.003205 0.5504988E-02 0.2206551E-01 0.6689104E-03 0.5359940E+00 0.3063660E+01 0.4170375E-02 -0.2824374E-02 0.1346001E-02
60 -2.770336 1.812451 -0.557272 0.1360904E+00 0.5725557E+00 0.1033919E+01 0.4333527E+01 0.9325400E-02 0.1988087E+00 -0.2544784E+00 -0.5566975E-01
61 -3.221019 0.070079 -3.183511 0.2533729E+00 0.9202677E+00 0.3460020E+01 0.7596834E+01 0.1156980E-02 0.4446746E+00 -0.6592824E+00 -0.2146077E+00
62 -3.225116 -0.056814 3.186051 0.2533952E+00 0.9209337E+00 0.3462195E+01 0.7592455E+01 0.1178507E-02 0.4448284E+00 -0.6594234E+00 -0.2145950E+00
66 -3.183658 3.218982 -0.063574 0.2533032E+00 0.9199603E+00 0.3457835E+01 0.7595888E+01 0.1232796E-02 0.4444899E+00 -0.6589897E+00 -0.2144998E+00
67 -1.722655 1.734410 0.536169 0.4734659E-01 0.1937984E+00 0.9023271E-01 0.2203320E+01 0.1181114E-01 0.5009138E-01 -0.5173318E-01 -0.1641793E-02
70 -3.004769 0.861206 1.977438 0.1459452E+00 0.5752632E+00 0.1130782E+01 0.4846142E+01 0.4069539E-01 0.2120358E+00 -0.2802559E+00 -0.6822004E-01
71 -2.986304 1.996904 0.849454 0.1371547E+00 0.5398903E+00 0.9863858E+00 0.4655775E+01 0.3002420E-01 0.1947154E+00 -0.2544582E+00 -0.5974279E-01
75 -2.781432 -0.561490 1.796881 0.1418807E+00 0.5984983E+00 0.1133748E+01 0.4443812E+01 0.8701253E-02 0.2105669E+00 -0.2715093E+00 -0.6094238E-01
76 -1.819626 -0.552716 2.772762 0.1362068E+00 0.5731494E+00 0.1036397E+01 0.4335210E+01 0.9198850E-02 0.1990550E+00 -0.2548227E+00 -0.5576767E-01
82 -1.787760 -2.775206 0.561654 0.1422196E+00 0.5987620E+00 0.1137234E+01 0.4459553E+01 0.8870619E-02 0.2110524E+00 -0.2724144E+00 -0.6136195E-01
86 -1.979857 2.995937 0.860314 0.1463420E+00 0.5766026E+00 0.1137001E+01 0.4856816E+01 0.4095070E-01 0.2127860E+00 -0.2814213E+00 -0.6863532E-01
89 -1.735956 -0.526681 -1.722665 0.4744684E-01 0.1941918E+00 0.9077537E-01 0.2206621E+01 0.1155137E-01 0.5021978E-01 -0.5189162E-01 -0.1671841E-02
92 -1.740745 0.536777 1.723741 0.4770122E-01 0.1956544E+00 0.9210338E-01 0.2209731E+01 0.1169599E-01 0.5062338E-01 -0.5233316E-01 -0.1709783E-02
97 -0.867172 -1.975486 -3.006381 0.1464993E+00 0.5777896E+00 0.1141013E+01 0.4855522E+01 0.4056090E-01 0.2131929E+00 -0.2819383E+00 -0.6874546E-01
100 -0.851467 2.977250 2.000468 0.1357770E+00 0.5348287E+00 0.9647867E+00 0.4621422E+01 0.2904226E-01 0.1921243E+00 -0.2505415E+00 -0.5841715E-01
103 -0.471242 0.468227 0.475342 0.1859704E+00 0.5146325E+00 0.1377935E+01 0.8113139E+01 0.4077377E-03 0.2597423E+00 -0.3908265E+00 -0.1310842E+00
104 -0.851186 -2.979974 -2.002045 0.1395100E+00 0.5499265E+00 0.1024406E+01 0.4702375E+01 0.3270603E-01 0.1994028E+00 -0.2613239E+00 -0.6192116E-01
106 -0.014746 -2.893831 -0.036366 0.5392189E-02 0.2164835E-01 0.6388651E-03 0.5277928E+00 0.3333364E+01 0.4084136E-02 -0.2756183E-02 0.1327953E-02
108 -0.556303 -2.757705 1.810990 0.1390461E+00 0.5860336E+00 0.1084763E+01 0.4388225E+01 0.6759228E-02 0.2048242E+00 -0.2631401E+00 -0.5831583E-01
109 0.557667 -2.770137 -1.827512 0.1340308E+00 0.5616473E+00 0.9970523E+00 0.4306826E+01 0.1218110E-01 0.1943961E+00 -0.2483803E+00 -0.5398426E-01
111 -0.571606 -1.784912 2.786104 0.1461325E+00 0.6173320E+00 0.1210841E+01 0.4525560E+01 0.9766373E-02 0.2192959E+00 -0.2842588E+00 -0.6496287E-01
114 -0.861636 1.975828 3.000007 0.1417048E+00 0.5584122E+00 0.1060181E+01 0.4752981E+01 0.3680897E-01 0.2036571E+00 -0.2677112E+00 -0.6405408E-01
115 -0.557346 2.760046 -1.814338 0.1352720E+00 0.5701808E+00 0.1021995E+01 0.4308048E+01 0.8632079E-02 0.1973787E+00 -0.2522122E+00 -0.5483351E-01
116 -0.005393 2.890986 0.003057 0.5492121E-02 0.2201181E-01 0.6644345E-03 0.5352100E+00 0.3019189E+01 0.4159508E-02 -0.2816063E-02 0.1343445E-02
119 -0.042110 0.039720 2.894922 0.5474466E-02 0.2192065E-01 0.6567685E-03 0.5345595E+00 0.3253067E+01 0.4141687E-02 -0.2803212E-02 0.1338475E-02
120 -0.468013 -0.467861 -0.470554 0.1860964E+00 0.5148074E+00 0.1380026E+01 0.8119546E+01 0.3592630E-03 0.2599680E+00 -0.3912342E+00 -0.1312662E+00
123 -0.538045 -1.715005 -1.743598 0.4688592E-01 0.1918357E+00 0.8810830E-01 0.2189884E+01 0.1205579E-01 0.4947670E-01 -0.5099447E-01 -0.1517773E-02
124 0.525151 -1.717097 1.736785 0.4931471E-01 0.2020374E+00 0.9980302E-01 0.2261911E+01 0.1206453E-01 0.5271417E-01 -0.5491900E-01 -0.2204829E-02
125 0.561289 -1.795804 -2.785981 0.1467885E+00 0.6164457E+00 0.1214058E+01 0.4566024E+01 0.1252167E-01 0.2200204E+00 -0.2859293E+00 -0.6590894E-01
126 -0.068094 -3.173238 3.217014 0.2526312E+00 0.9222130E+00 0.3453327E+01 0.7543861E+01 0.1381487E-02 0.4435791E+00 -0.6566050E+00 -0.2130259E+00
127 0.052958 -3.180805 -3.230440 0.2531287E+00 0.9190460E+00 0.3452885E+01 0.7594717E+01 0.1983920E-02 0.4440032E+00 -0.6582450E+00 -0.2142417E+00
128 -0.535080 1.716226 1.738322 0.4714534E-01 0.1925774E+00 0.8911153E-01 0.2201603E+01 0.1114456E-01 0.4976203E-01 -0.5137970E-01 -0.1617676E-02
129 -0.564960 1.790285 -2.782771 0.1417246E+00 0.5980543E+00 0.1132079E+01 0.4438960E+01 0.9299205E-02 0.2102898E+00 -0.2710661E+00 -0.6077625E-01
130 0.535573 1.722016 -1.729192 0.4763733E-01 0.1949634E+00 0.9163672E-01 0.2212615E+01 0.1190459E-01 0.5046802E-01 -0.5219519E-01 -0.1727169E-02
134 1.744673 -0.541311 1.725403 0.4276479E-01 0.1812979E+00 0.7597121E-01 0.1987761E+01 0.8250631E-02 0.4523203E-01 -0.4513958E-01 0.9245256E-04
135 -0.059035 3.179149 -3.218732 0.2530466E+00 0.9204017E+00 0.3455457E+01 0.7579431E+01 0.1500789E-02 0.4440720E+00 -0.6580435E+00 -0.2139716E+00
136 0.064843 3.179581 3.221178 0.2530299E+00 0.9187939E+00 0.3449714E+01 0.7591858E+01 0.2074675E-02 0.4437720E+00 -0.6578455E+00 -0.2140735E+00
137 0.472642 0.475691 -0.461729 0.1881981E+00 0.5231637E+00 0.1420317E+01 0.8140807E+01 0.2567000E-02 0.2646512E+00 -0.3985115E+00 -0.1338603E+00
138 0.851940 -2.978205 2.005930 0.1345250E+00 0.5283649E+00 0.9457806E+00 0.4606285E+01 0.2938228E-01 0.1894691E+00 -0.2468470E+00 -0.5737788E-01
140 0.857601 -1.973469 2.999925 0.1458091E+00 0.5736144E+00 0.1128304E+01 0.4852524E+01 0.4260189E-01 0.2115806E+00 -0.2797577E+00 -0.6817704E-01
142 0.859433 1.974343 -2.997788 0.1495192E+00 0.5876121E+00 0.1190190E+01 0.4939513E+01 0.4437965E-01 0.2188736E+00 -0.2908442E+00 -0.7197056E-01
143 0.851611 2.983598 -1.999368 0.1396416E+00 0.5502230E+00 0.1027758E+01 0.4707236E+01 0.3257597E-01 0.1996217E+00 -0.2616877E+00 -0.6206599E-01
144 0.558303 2.768555 1.815228 0.1383983E+00 0.5824299E+00 0.1073100E+01 0.4381144E+01 0.9150396E-02 0.2033929E+00 -0.2611782E+00 -0.5778539E-01
145 0.565018 1.791741 2.781304 0.1498713E+00 0.6285279E+00 0.1267239E+01 0.4636099E+01 0.1263519E-01 0.2261679E+00 -0.2952038E+00 -0.6903590E-01
146 1.827281 0.551667 2.761551 0.1214710E+00 0.5090272E+00 0.7910689E+00 0.4033294E+01 0.4581457E-02 0.1703819E+00 -0.2135069E+00 -0.4312507E-01
150 1.716621 -1.758694 0.533353 0.4273923E-01 0.1809934E+00 0.7581020E-01 0.1989123E+01 0.1133465E-01 0.4516631E-01 -0.4508429E-01 0.8202804E-04
151 1.749171 0.533872 -1.716285 0.4189353E-01 0.1772639E+00 0.7215904E-01 0.1964436E+01 0.8163691E-02 0.4405329E-01 -0.4379062E-01 0.2626737E-03
153 2.792818 -0.568111 -1.797847 0.1397474E+00 0.5844132E+00 0.1069817E+01 0.4437440E+01 0.1906863E-01 0.2054563E+00 -0.2648093E+00 -0.5935300E-01
154 2.008843 0.838821 -2.973461 0.1233768E+00 0.4820983E+00 0.7664131E+00 0.4370526E+01 0.3809972E-01 0.1681423E+00 -0.2157601E+00 -0.4761777E-01
155 1.717308 1.741621 -0.527001 0.4821882E-01 0.1976585E+00 0.9459122E-01 0.2227026E+01 0.1184283E-01 0.5128436E-01 -0.5315409E-01 -0.1869731E-02
156 1.801833 -2.796684 -0.571179 0.1372161E+00 0.5797066E+00 0.1038875E+01 0.4339236E+01 0.1860411E-01 0.2014296E+00 -0.2579325E+00 -0.5650294E-01
157 1.983712 -3.008475 0.858548 0.1379596E+00 0.5412977E+00 0.9835916E+00 0.4689178E+01 0.5596889E-01 0.1959763E+00 -0.2566283E+00 -0.6065192E-01
159 1.973732 3.002503 -0.859386 0.1432667E+00 0.5657417E+00 0.1088352E+01 0.4777903E+01 0.3817114E-01 0.2069177E+00 -0.2724000E+00 -0.6548231E-01
160 1.789765 2.786975 0.565834 0.1429026E+00 0.6032295E+00 0.1152251E+01 0.4462011E+01 0.8769008E-02 0.2126889E+00 -0.2745705E+00 -0.6188157E-01
162 3.006851 -0.855959 1.980900 0.1405029E+00 0.5485822E+00 0.1019995E+01 0.4769949E+01 0.5822873E-01 0.2004599E+00 -0.2637743E+00 -0.6331437E-01
163 3.175038 -3.231425 -0.064160 0.2423226E+00 0.8640426E+00 0.3107646E+01 0.7511637E+01 0.5643224E-03 0.4144394E+00 -0.6128681E+00 -0.1984287E+00
164 2.767218 1.822580 0.558633 0.1405328E+00 0.5897942E+00 0.1106030E+01 0.4438222E+01 0.9112886E-02 0.2073673E+00 -0.2672860E+00 -0.5991873E-01
165 2.982530 2.007697 -0.851942 0.1396058E+00 0.5485038E+00 0.1024770E+01 0.4719972E+01 0.3468996E-01 0.1992891E+00 -0.2614522E+00 -0.6216313E-01
166 2.899262 0.042659 -0.040434 0.5262873E-02 0.2109509E-01 0.6074309E-03 0.5201597E+00 0.3288184E+01 0.3973049E-02 -0.2672325E-02 0.1300723E-02
167 3.225399 -0.071043 -3.173510 0.2424060E+00 0.8616805E+00 0.3102289E+01 0.7536547E+01 0.1267346E-02 0.4142007E+00 -0.6129814E+00 -0.1987806E+00
168 3.225208 0.060396 3.175091 0.2422663E+00 0.8637692E+00 0.3105736E+01 0.7511103E+01 0.5000260E-03 0.4142890E+00 -0.6126357E+00 -0.1983467E+00
169 2.789588 0.564810 1.799065 0.1319133E+00 0.5556481E+00 0.9514803E+00 0.4239304E+01 0.1293212E-01 0.1907564E+00 -0.2426008E+00 -0.5184438E-01
170 3.002549 0.855044 -1.980355 0.1333690E+00 0.5224059E+00 0.9117503E+00 0.4592296E+01 0.5044743E-01 0.1870278E+00 -0.2434540E+00 -0.5642629E-01
172 -1.794892 2.777660 -0.565252 0.1458572E+00 0.6150170E+00 0.1202845E+01 0.4528341E+01 0.9915145E-02 0.2185448E+00 -0.2833353E+00 -0.6479054E-01
173 -2.981751 -1.996110 -0.852213 0.1407074E+00 0.5543862E+00 0.1044035E+01 0.4731465E+01 0.3380889E-01 0.2016918E+00 -0.2647871E+00 -0.6309526E-01
174 -2.764319 -1.810708 0.560236 0.1396803E+00 0.5887846E+00 0.1095887E+01 0.4400974E+01 0.8597480E-02 0.2060985E+00 -0.2650009E+00 -0.5890236E-01
175 -2.785994 0.567546 -1.792340 0.1458503E+00 0.6149524E+00 0.1202763E+01 0.4528459E+01 0.9467184E-02 0.2185248E+00 -0.2833116E+00 -0.6478674E-01
176 -2.005565 0.855996 2.986525 0.1414638E+00 0.5571617E+00 0.1056076E+01 0.4750152E+01 0.3450738E-01 0.2031354E+00 -0.2669804E+00 -0.6384497E-01
177 -1.973159 -2.992922 -0.857132 0.1429531E+00 0.5634846E+00 0.1081134E+01 0.4779550E+01 0.3667176E-01 0.2061309E+00 -0.2713906E+00 -0.6525974E-01
178 -0.056127 -0.058870 -2.890948 0.5388640E-02 0.2166311E-01 0.6276137E-03 0.5268548E+00 0.5207510E+01 0.4086073E-02 -0.2756369E-02 0.1329704E-02
179 0.468716 -0.477374 0.476472 0.1898440E+00 0.5299507E+00 0.1451812E+01 0.8154032E+01 0.2534790E-02 0.2683766E+00 -0.4042655E+00 -0.1358889E+00
180 1.829201 -0.562467 -2.761522 0.1248120E+00 0.5239841E+00 0.8415310E+00 0.4099418E+01 0.4705284E-02 0.1768319E+00 -0.2226678E+00 -0.4583589E-01
181 2.978596 -2.015413 0.842038 0.1229732E+00 0.4775563E+00 0.7580785E+00 0.4388065E+01 0.3865477E-01 0.1669072E+00 -0.2144253E+00 -0.4751813E-01
182 2.766559 -1.835088 -0.554859 0.1232469E+00 0.5125964E+00 0.8112915E+00 0.4103277E+01 0.5052919E-02 0.1730713E+00 -0.2179935E+00 -0.4492217E-01
183 2.012525 -0.849277 2.978496 0.1271025E+00 0.4962034E+00 0.8186122E+00 0.4462146E+01 0.4152999E-01 0.1749561E+00 -0.2258613E+00 -0.5090521E-01
184 -1.816845 0.561821 -2.768244 0.1407948E+00 0.5932016E+00 0.1115088E+01 0.4426449E+01 0.7257092E-02 0.2082743E+00 -0.2682482E+00 -0.5997388E-01
185 3.180293 3.223814 0.062137 0.2528495E+00 0.9207168E+00 0.3452770E+01 0.7567002E+01 0.1241101E-02 0.4437472E+00 -0.6573153E+00 -0.2135680E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
65 -1.110048 1.100636 -1.105303 0.5297745E-02 0.2068623E-01 0.1548413E-03 0.5363112E+00 -0.4318065E-01 0.3909966E-02 -0.2648374E-02 0.1261592E-02
69 -2.316031 -0.000382 0.000231 0.4784541E-02 0.1958005E-01 0.1818485E-03 0.4781159E+00 -0.2743440E+00 0.3653405E-02 -0.2411798E-02 0.1241607E-02
80 1.117280 1.102505 1.113828 0.5294194E-02 0.2049108E-01 0.1523808E-03 0.5408142E+00 -0.9438311E-01 0.3876925E-02 -0.2631079E-02 0.1245846E-02
84 -0.012022 2.322023 0.013415 0.4802694E-02 0.1962680E-01 0.1850654E-03 0.4799971E+00 -0.2808636E+00 0.3663667E-02 -0.2420634E-02 0.1243033E-02
85 1.120797 -1.111321 -1.102402 0.5163882E-02 0.1992686E-01 0.1447469E-03 0.5335004E+00 -0.4471890E-01 0.3764102E-02 -0.2546488E-02 0.1217614E-02
88 -1.112058 -1.099671 1.112582 0.5369247E-02 0.2090845E-01 0.1579935E-03 0.5426007E+00 -0.5229691E-01 0.3957448E-02 -0.2687782E-02 0.1269665E-02
94 0.004176 -0.006385 2.323956 0.4773216E-02 0.1944128E-01 0.1826087E-03 0.4796305E+00 -0.3208921E+00 0.3628739E-02 -0.2397159E-02 0.1231580E-02
110 0.006844 -2.328088 -0.020135 0.4724822E-02 0.1928475E-01 0.1810060E-03 0.4753808E+00 -0.3056125E+00 0.3596108E-02 -0.2371029E-02 0.1225079E-02
117 0.023603 0.018586 -2.320552 0.4691052E-02 0.1914770E-01 0.1764434E-03 0.4730934E+00 -0.3220860E+00 0.3568727E-02 -0.2350529E-02 0.1218198E-02
152 2.327910 -0.018269 0.017385 0.4582315E-02 0.1860782E-01 0.1691915E-03 0.4681581E+00 -0.3640437E+00 0.3464278E-02 -0.2276602E-02 0.1187677E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 124 1 13 2.372062 2.373808 27
2 111 1 24 1.921683 1.922100 27
3 108 1 26 1.941727 1.942124 27
4 140 1 33 1.935515 1.936188 26
5 138 1 39 1.967676 1.968338 24
6 126 1 41 1.724366 1.724370 21
7 123 2 14 2.394118 2.395848 30
8 125 2 21 1.920586 1.921043 25
9 109 2 28 1.956661 1.957065 27
10 97 2 36 1.932705 1.933371 28
11 104 2 37 1.952386 1.953069 27
12 127 2 42 1.723712 1.723715 22
13 130 3 15 2.386888 2.388641 27
14 129 3 23 1.933653 1.934073 25
15 115 3 25 1.952475 1.952865 27
16 142 3 34 1.925547 1.926212 25
17 143 3 40 1.952004 1.952676 26
18 135 3 43 1.723803 1.723807 21
19 128 4 16 2.392499 2.394158 27
20 145 4 22 1.912790 1.913244 26
21 144 4 27 1.943513 1.943891 26
22 114 4 35 1.946052 1.946737 27
23 100 4 38 1.963384 1.964071 27
24 136 4 44 1.723882 1.723886 24
25 150 5 13 2.411248 2.412913 31
26 182 5 18 1.967311 1.967883 27
27 156 5 28 1.922232 1.922771 27
28 181 5 29 1.981110 1.981957 28
29 157 5 39 1.932979 1.933797 26
30 163 5 45 1.713182 1.713196 23
31 155 6 15 2.381579 2.383336 31
32 164 6 20 1.937963 1.938397 28
33 160 6 27 1.930543 1.930959 27
34 165 6 31 1.952825 1.953490 27
35 159 6 40 1.941619 1.942299 27
36 185 6 46 1.724075 1.724081 26
37 67 7 16 2.390137 2.391850 30
38 60 7 19 1.950189 1.950576 27
39 172 7 25 1.922604 1.923022 27
40 71 7 32 1.959273 1.959961 27
41 86 7 38 1.933413 1.934092 28
42 66 7 47 1.723468 1.723472 22
43 55 8 14 2.392643 2.394358 30
44 174 8 17 1.939734 1.940132 27
45 82 8 26 1.932689 1.933104 27
46 173 8 30 1.949041 1.949720 28
47 177 8 37 1.942590 1.943283 27
48 56 8 48 1.723318 1.723324 25
49 89 9 14 2.389073 2.390787 30
50 175 9 19 1.922659 1.923081 27
51 184 9 23 1.936683 1.937077 27
52 57 9 30 1.944649 1.945337 27
53 58 9 36 1.960127 1.960816 27
54 61 9 49 1.723365 1.723370 26
55 92 10 16 2.386671 2.388381 30
56 75 10 17 1.933388 1.933804 28
57 76 10 24 1.949797 1.950187 27
58 70 10 32 1.934376 1.935054 28
59 176 10 35 1.946916 1.947597 28
60 62 10 50 1.723309 1.723313 22
61 134 11 13 2.411137 2.412746 27
62 169 11 20 1.938179 1.938720 28
63 146 11 22 1.972208 1.972770 27
64 162 11 29 1.926448 1.927236 27
65 183 11 33 1.966753 1.967582 25
66 168 11 51 1.713277 1.713291 25
67 151 12 15 2.420604 2.422153 31
68 153 12 18 1.916233 1.916809 27
69 180 12 21 1.960987 1.961492 27
70 170 12 31 1.946668 1.947507 28
71 154 12 34 1.978756 1.979637 27
72 167 12 52 1.713146 1.713160 25
73 179 13 53 1.689065 1.689069 27
74 120 14 53 1.697571 1.697573 25
75 137 15 53 1.692753 1.692756 24
76 103 16 53 1.697863 1.697865 23
77 59 17 19 3.257217 3.265950 35
78 166 18 20 3.270401 3.281358 35
79 178 21 23 3.265886 3.279063 35
80 119 22 24 3.258070 3.268883 35
81 116 25 27 3.258446 3.267365 35
82 106 26 28 3.263756 3.273533 35

Timing

Factor
Cpu 251439.79
System 574.46
Elapsed 253321.09


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