GENERAL INFO

Title: /AsMoW As01Mo04W07O39-3H-iso-25404978
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115829
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo4O39W7
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: -4
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 0.55
System 0.03
Elapsed 0.88

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 1.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.07
System 0.04
Elapsed 2.58

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.05
Elapsed 2.45

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.19

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -370.8847 eV
Kinetic Energy 408.3622 eV
Coulomb (Steric+OrbInt) Energy -94.9920 eV
XC Energy -372.0071 eV
Solvation -18.6920 eV
Total Bonding Energy -448.2135 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073136
Orthogonalized Fragments: 0.00041164905178
SCF: 0.00027404575980

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-1.48127586 -0.66699942 -2.34977494 2.85666041

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.65794061 2.07363901 2.93558651 11.25318248 10.35498749 2.40475814

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.449836 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.168 41.352 224.305 314.824
Internal Energy (kcal.mol-1): 0.889 0.889 139.282 141.060
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.006 224.968
G (kJ.mol-1 // kcal.mol-1) -43046.1 // -10288.3

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.097645 -2.614551 2.511949
Mo 2.595190 2.531493 -0.060078
Mo -2.605956 2.500290 0.146835
Mo -2.587839 -0.071371 -2.610983
As -0.063057 -0.060124 -0.042573
W 0.136553 2.521321 -2.499148
W -0.092122 2.558982 2.521224
W 2.513523 -2.574028 0.022722
W -2.664183 -2.469914 -0.117390
W -2.498820 0.098116 2.627631
W 2.534592 -0.173058 2.584388
W 2.618271 0.101776 -2.559844
O 0.967046 -1.006994 0.938272
O -1.088128 -0.998169 -0.991321
O 0.957608 0.924387 -0.994980
O -0.970053 0.947952 1.006895
O -3.019732 -1.127612 1.218516
O 3.093103 -1.113802 -1.126988
O -3.040663 1.111452 -1.131716
O 3.004603 1.186910 1.203348
O 1.358522 -1.234424 -3.081882
O 1.133785 1.178439 2.980690
O -1.158339 1.078186 -3.032173
O -1.149220 -1.136540 3.064152
O -1.168922 2.915110 -1.174187
O -1.187425 -2.968562 1.181291
O 1.126366 3.038673 1.119127
O 1.227800 -3.046697 -1.144991
O 3.400983 -1.472150 1.556945
O -3.534680 -1.513579 -1.470370
O 3.429958 1.542035 -1.483357
O -3.431803 1.502606 1.554848
O 1.464508 -1.492260 3.447594
O 1.527033 1.458893 -3.409006
O -1.523336 1.567718 3.426373
O -1.924433 -1.627790 -3.544161
O -1.600655 -3.535716 -1.381696
O -1.524611 3.410106 1.481420
O 1.547949 -3.415468 1.553747
O 1.513669 3.392480 -1.525075
O -0.227079 -3.796387 3.719532
O 3.880238 -0.106711 -3.727753
O -0.196833 3.696771 -3.726324
O 0.222360 3.782502 3.705553
O 3.775823 -3.748529 -0.203654
O 3.760070 3.756247 0.254727
O -3.783628 3.705487 -0.201584
O -3.878766 -3.645120 0.265963
O -3.809725 0.391169 -3.731135
O -3.702894 -0.194524 3.836901
O 3.704540 0.179032 3.811616
H -1.634472 -2.361287 -2.938206
H -0.620802 -3.394494 -1.264413
H 1.172638 -1.969270 -2.414969

Total CPs

Type CP Number
3,-3 54
3,+1 39
3,-1 82
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.097645 -2.614551 2.511949 0.1240648E+06
2 2.595190 2.531493 -0.060078 0.1240649E+06
3 -2.605956 2.500290 0.146835 0.1240648E+06
4 -2.587839 -0.071371 -2.610983 0.1240648E+06
5 -0.063057 -0.060124 -0.042573 0.4276081E+05
6 0.136553 2.521321 -2.499148 0.4361414E+07
7 -0.092122 2.558982 2.521224 0.4361414E+07
8 2.513523 -2.574028 0.022722 0.4361414E+07
9 -2.664183 -2.469914 -0.117390 0.4361414E+07
10 -2.498820 0.098116 2.627631 0.4361414E+07
11 2.534592 -0.173058 2.584388 0.4361414E+07
12 2.618271 0.101776 -2.559844 0.4361414E+07
13 0.967046 -1.006994 0.938272 0.3190168E+03
14 -1.088128 -0.998169 -0.991321 0.3190837E+03
15 0.957608 0.924387 -0.994980 0.3190130E+03
16 -0.970053 0.947952 1.006895 0.3189970E+03
17 -3.019732 -1.127612 1.218516 0.3188683E+03
18 3.093103 -1.113802 -1.126988 0.3188551E+03
19 -3.040663 1.111452 -1.131716 0.3190145E+03
20 3.004603 1.186910 1.203348 0.3189650E+03
21 1.358522 -1.234424 -3.081882 0.3187447E+03
22 1.133785 1.178439 2.980690 0.3188847E+03
23 -1.158339 1.078186 -3.032173 0.3189796E+03
24 -1.149220 -1.136540 3.064152 0.3189479E+03
25 -1.168922 2.915110 -1.174187 0.3189389E+03
26 -1.187425 -2.968562 1.181291 0.3189812E+03
27 1.126366 3.038673 1.119127 0.3189419E+03
28 1.227800 -3.046697 -1.144991 0.3191625E+03
29 3.400983 -1.472150 1.556945 0.3190169E+03
30 -3.534680 -1.513579 -1.470370 0.3190418E+03
31 3.429958 1.542035 -1.483357 0.3190472E+03
32 -3.431803 1.502606 1.554848 0.3190572E+03
33 1.464508 -1.492260 3.447594 0.3190243E+03
34 1.527033 1.458893 -3.409006 0.3189713E+03
35 -1.523336 1.567718 3.426373 0.3189744E+03
36 -1.924433 -1.627790 -3.544161 0.3188288E+03
37 -1.600655 -3.535716 -1.381696 0.3187325E+03
38 -1.524611 3.410106 1.481420 0.3190430E+03
39 1.547949 -3.415468 1.553747 0.3190390E+03
40 1.513669 3.392480 -1.525075 0.3190354E+03
41 -0.227079 -3.796387 3.719532 0.3195092E+03
42 3.880238 -0.106711 -3.727753 0.3193534E+03
43 -0.196833 3.696771 -3.726324 0.3193694E+03
44 0.222360 3.782502 3.705553 0.3193627E+03
45 3.775823 -3.748529 -0.203654 0.3193264E+03
46 3.760070 3.756247 0.254727 0.3195121E+03
47 -3.783628 3.705487 -0.201584 0.3195103E+03
48 -3.878766 -3.645120 0.265963 0.3193613E+03
49 -3.809725 0.391169 -3.731135 0.3195099E+03
50 -3.702894 -0.194524 3.836901 0.3193647E+03
51 3.704540 0.179032 3.811616 0.3193597E+03
52 -1.634472 -2.361287 -2.938206 0.4453650E+00
53 -0.620802 -3.394494 -1.264413 0.4409670E+00
54 1.172638 -1.969270 -2.414969 0.4264202E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.179277 1.260606 1.207666 0.2754348E-01 0.1109825E+00 0.1787708E-01 0.1559757E+01 -0.7244887E+01 0.2570981E-01 -0.2367401E-01 0.2035803E-02
56 -2.926883 -0.159700 -0.115906 0.5576553E-02 0.2288384E-01 0.5987967E-03 0.5280731E+00 -0.3416327E+01 0.4317487E-02 -0.2914015E-02 0.1403472E-02
57 0.519453 1.665138 0.490102 0.8017107E-02 0.3136146E-01 0.7635060E-03 0.7056344E+00 -0.1416284E+01 0.6148981E-02 -0.4457598E-02 0.1691383E-02
59 -2.231520 -2.194518 -2.052959 0.1144721E-01 0.5022252E-01 0.1759663E-02 0.7977759E+00 -0.1310584E+01 0.1003985E-01 -0.7524069E-02 0.2515780E-02
62 -1.773998 1.666966 -1.763943 0.1190750E-01 0.5929147E-01 0.2345470E-02 0.7216422E+00 -0.1253943E+01 0.1166471E-01 -0.8506559E-02 0.3158155E-02
63 -2.932062 0.178565 0.222504 0.5514046E-02 0.2300507E-01 0.5682116E-03 0.5155138E+00 -0.2307483E+01 0.4328322E-02 -0.2905375E-02 0.1422946E-02
64 -1.712484 0.556309 -0.478632 0.9220395E-02 0.3532262E-01 0.1051244E-02 0.7909387E+00 -0.1512263E+01 0.7051187E-02 -0.5271720E-02 0.1779467E-02
67 -1.699556 -0.528219 0.575697 0.9404236E-02 0.3614704E-01 0.1076121E-02 0.7987539E+00 -0.1483901E+01 0.7227531E-02 -0.5418302E-02 0.1809229E-02
68 -0.510688 -0.585813 1.687118 0.8467495E-02 0.3290915E-01 0.8535319E-03 0.7365825E+00 -0.1430307E+01 0.6494872E-02 -0.4762455E-02 0.1732417E-02
74 -0.575322 0.502426 -1.674567 0.9023580E-02 0.3516664E-01 0.1032656E-02 0.7663851E+00 -0.1500683E+01 0.6984074E-02 -0.5176486E-02 0.1807587E-02
75 -0.592466 -1.651928 0.542120 0.9320351E-02 0.3545995E-01 0.1088477E-02 0.8021621E+00 -0.1549740E+01 0.7095185E-02 -0.5325382E-02 0.1769803E-02
79 0.451401 -0.807312 -1.757006 0.5933842E-02 0.2315526E-01 0.5337095E-03 0.5787931E+00 -0.1858355E+01 0.4417632E-02 -0.3046448E-02 0.1371184E-02
80 -2.281394 -1.020385 -1.433286 0.2755063E-01 0.1090439E+00 0.1422480E-01 0.1588172E+01 -0.2369811E+01 0.2538985E-01 -0.2351871E-01 0.1871138E-02
81 -1.752104 -1.723824 1.798375 0.1221844E-01 0.6118726E-01 0.2499591E-02 0.7299809E+00 -0.1256325E+01 0.1205894E-01 -0.8821066E-02 0.3237874E-02
83 -0.211824 2.885620 0.163363 0.5462202E-02 0.2272738E-01 0.5488066E-03 0.5136612E+00 -0.2217033E+01 0.4274320E-02 -0.2866796E-02 0.1407524E-02
85 0.392549 -1.748876 -0.703733 0.7498002E-02 0.2852104E-01 0.8317091E-03 0.6939962E+00 -0.1918493E+01 0.5578235E-02 -0.4026211E-02 0.1552024E-02
90 1.344999 1.068215 -2.171016 0.2949829E-01 0.1198008E+00 0.2038435E-01 0.1619876E+01 -0.5445759E+01 0.2805272E-01 -0.2615526E-01 0.1897466E-02
91 -1.197333 1.259146 2.194066 0.2907692E-01 0.1181688E+00 0.2020050E-01 0.1603335E+01 -0.6832633E+01 0.2758915E-01 -0.2563609E-01 0.1953062E-02
95 0.072364 -2.920863 0.076703 0.4910997E-02 0.1936092E-01 0.4449409E-03 0.5050137E+00 -0.3901532E+01 0.3634218E-02 -0.2428205E-02 0.1206013E-02
97 1.156842 -2.193972 1.288690 0.2835643E-01 0.1161172E+00 0.1984817E-01 0.1564838E+01 -0.9691186E+01 0.2692388E-01 -0.2481848E-01 0.2105408E-02
98 -0.578254 1.593418 -0.524575 0.9166740E-02 0.3533889E-01 0.1039506E-02 0.7829219E+00 -0.1495327E+01 0.7042632E-02 -0.5250541E-02 0.1792091E-02
103 -1.555685 -2.006217 -1.951015 0.1098499E-01 0.4885113E-01 0.1671232E-02 0.7657225E+00 -0.1298370E+01 0.9700456E-02 -0.7188129E-02 0.2512327E-02
104 -1.351707 2.146819 1.116757 0.2781760E-01 0.1118853E+00 0.1744044E-01 0.1572918E+01 -0.4648247E+01 0.2598032E-01 -0.2398931E-01 0.1991008E-02
107 0.149889 2.879628 -0.182248 0.5526780E-02 0.2274243E-01 0.5963834E-03 0.5234758E+00 -0.3207454E+01 0.4286451E-02 -0.2887295E-02 0.1399156E-02
108 1.913687 -1.771605 -1.722401 0.1452225E-01 0.6889594E-01 0.3592527E-02 0.8645887E+00 -0.1389589E+01 0.1396460E-01 -0.1070522E-01 0.3259385E-02
109 0.539326 0.467406 1.661282 0.8471439E-02 0.3362587E-01 0.8727279E-03 0.7214422E+00 -0.1410420E+01 0.6615109E-02 -0.4823750E-02 0.1791359E-02
112 1.673571 0.519168 0.524768 0.7685693E-02 0.3019790E-01 0.7046706E-03 0.6830328E+00 -0.1410491E+01 0.5892406E-02 -0.4235338E-02 0.1657068E-02
114 2.158982 1.345588 -1.076103 0.2586233E-01 0.1031199E+00 0.1466034E-01 0.1511413E+01 -0.4445933E+01 0.2368069E-01 -0.2158140E-01 0.2099293E-02
118 1.734991 1.784847 1.734390 0.1230928E-01 0.6182520E-01 0.2554955E-02 0.7314232E+00 -0.1257309E+01 0.1218838E-01 -0.8920465E-02 0.3267917E-02
121 -0.349653 -1.291911 -2.684017 0.3462371E-02 0.1371560E-01 0.1442833E-03 0.3981265E+00 -0.1364672E+01 0.2513456E-02 -0.1598012E-02 0.9154438E-03
128 -0.181633 -2.287971 -1.096031 0.7532371E-02 0.2984723E-01 0.8944025E-03 0.6682342E+00 -0.1830044E+01 0.5805577E-02 -0.4149347E-02 0.1656230E-02
129 1.084894 -1.363119 2.162657 0.2624611E-01 0.1036917E+00 0.1455460E-01 0.1540437E+01 -0.3801636E+01 0.2393738E-01 -0.2195185E-01 0.1985534E-02
136 1.691655 -0.540265 -0.542168 0.8461189E-02 0.3336771E-01 0.8458309E-03 0.7255586E+00 -0.1392983E+01 0.6570044E-02 -0.4798161E-02 0.1771883E-02
137 0.173368 -0.167246 2.948557 0.5440297E-02 0.2248920E-01 0.5360744E-03 0.5156364E+00 -0.2164146E+01 0.4231377E-02 -0.2840454E-02 0.1390923E-02
141 0.330773 -1.549774 -1.653078 0.5857438E-02 0.2315518E-01 0.5376575E-03 0.5664278E+00 -0.1878495E+01 0.4405685E-02 -0.3022576E-02 0.1383109E-02
144 1.444975 2.121082 -1.006162 0.2578765E-01 0.1004761E+00 0.1189936E-01 0.1543725E+01 -0.2326820E+01 0.2320882E-01 -0.2129863E-01 0.1910195E-02
150 2.960633 -0.114803 0.184430 0.5216640E-02 0.2127514E-01 0.5217994E-03 0.5082283E+00 -0.3130246E+01 0.3996382E-02 -0.2673980E-02 0.1322402E-02
151 2.167615 -1.372072 1.078950 0.2800545E-01 0.1108127E+00 0.1667835E-01 0.1606059E+01 -0.3761517E+01 0.2588426E-01 -0.2406536E-01 0.1818903E-02
154 2.957089 0.180997 -0.109767 0.5221287E-02 0.2162036E-01 0.5440602E-03 0.5008560E+00 -0.3353000E+01 0.4054588E-02 -0.2704087E-02 0.1350501E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.805841 -0.521542 -1.761173 0.4468071E-01 0.1835338E+00 0.8257933E-01 0.2112340E+01 0.1631327E-01 0.4674255E-01 -0.4760164E-01 -0.8590912E-03
60 -2.835747 -1.753500 0.595900 0.1440758E+00 0.6053581E+00 0.1171558E+01 0.4507329E+01 0.1112079E-01 0.2145825E+00 -0.2778256E+00 -0.6324301E-01
61 -3.320803 -3.105904 0.088876 0.2465621E+00 0.9182729E+00 0.3328940E+01 0.7275319E+01 0.2348017E-02 0.4314092E+00 -0.6332501E+00 -0.2018409E+00
65 -0.852774 2.992082 1.957755 0.1358954E+00 0.5333937E+00 0.9650282E+00 0.4640592E+01 0.3146198E-01 0.1920349E+00 -0.2507214E+00 -0.5868646E-01
66 -3.063500 -0.825413 -1.998848 0.1001929E+00 0.3746758E+00 0.4668297E+00 0.3975142E+01 0.3391288E-02 0.1245039E+00 -0.1553388E+00 -0.3083492E-01
69 -2.933345 -0.042579 0.002993 0.5590656E-02 0.2252894E-01 0.6888875E-03 0.5386544E+00 0.3240994E+01 0.4260462E-02 -0.2888688E-02 0.1371774E-02
70 -3.150424 -0.059427 3.281931 0.2478668E+00 0.9078281E+00 0.3323529E+01 0.7424038E+01 0.2350651E-02 0.4321276E+00 -0.6372982E+00 -0.2051706E+00
71 -2.975170 0.841062 2.046935 0.1245908E+00 0.4896099E+00 0.7975159E+00 0.4374274E+01 0.2330808E-01 0.1708386E+00 -0.2192748E+00 -0.4843618E-01
72 -3.241689 0.174846 -3.209726 0.2371316E+00 0.8601908E+00 0.3002703E+01 0.7277810E+01 0.3548776E-02 0.4042112E+00 -0.5933747E+00 -0.1891635E+00
73 -1.834784 -1.693028 -0.538303 0.5508749E-01 0.2231016E+00 0.1281898E+00 0.2463384E+01 0.1405646E-01 0.6008297E-01 -0.6439054E-01 -0.4307569E-02
76 -2.816349 1.761966 -0.528765 0.1323908E+00 0.5539171E+00 0.9506454E+00 0.4278233E+01 0.1802947E-01 0.1910606E+00 -0.2436420E+00 -0.5258135E-01
77 -3.022643 1.960064 0.891437 0.1451350E+00 0.5657791E+00 0.1093295E+01 0.4881875E+01 0.6162690E-01 0.2093825E+00 -0.2773202E+00 -0.6793770E-01
78 -1.700586 0.513222 1.778396 0.4841856E-01 0.1942041E+00 0.9306713E-01 0.2282310E+01 0.1311776E-01 0.5083542E-01 -0.5311983E-01 -0.2284409E-02
84 -1.828805 0.539845 -2.815498 0.1521791E+00 0.6337194E+00 0.1284545E+01 0.4716729E+01 0.2622249E-01 0.2301650E+00 -0.3019002E+00 -0.7173517E-01
87 0.871716 1.943380 -2.964914 0.1329008E+00 0.5222862E+00 0.9178317E+00 0.4566507E+01 0.3254332E-01 0.1864237E+00 -0.2422758E+00 -0.5585213E-01
88 1.713705 -0.578240 1.724191 0.4399140E-01 0.1769494E+00 0.7404291E-01 0.2134897E+01 0.2826583E-01 0.4523194E-01 -0.4622652E-01 -0.9945812E-03
89 -1.969028 0.880169 3.033950 0.1453358E+00 0.5735535E+00 0.1123009E+01 0.4826808E+01 0.4164416E-01 0.2109436E+00 -0.2784988E+00 -0.6755524E-01
92 -1.651912 -2.743041 -2.374264 0.2631293E-01 0.8125830E-01 0.2544836E-01 0.1974061E+01 0.3875665E-01 0.2022675E-01 -0.2013893E-01 0.8782197E-04
93 -2.232913 -0.907195 -3.071128 0.1408628E+00 0.5284022E+00 0.1006577E+01 0.4973272E+01 0.1371003E+00 0.1975624E+00 -0.2630242E+00 -0.6546182E-01
96 -2.021078 2.961034 0.850352 0.1345232E+00 0.5270605E+00 0.9289212E+00 0.4617583E+01 0.5113131E-01 0.1892495E+00 -0.2467339E+00 -0.5748436E-01
99 0.119911 -1.980206 -1.024288 0.8044164E-02 0.3087567E-01 0.1533652E-02 0.7207728E+00 0.7172229E+00 0.6073208E-02 -0.4427501E-02 0.1645708E-02
100 -1.879168 -2.717746 0.568159 0.1119910E+00 0.4665043E+00 0.6694183E+00 0.3843520E+01 0.2302164E-01 0.1524598E+00 -0.1882936E+00 -0.3583375E-01
105 -1.845225 2.702400 -0.545494 0.1146126E+00 0.4802968E+00 0.6978418E+00 0.3879930E+01 0.5331459E-02 0.1576961E+00 -0.1953179E+00 -0.3762185E-01
106 -0.522412 1.716483 1.726807 0.4874973E-01 0.1968322E+00 0.9556973E-01 0.2277565E+01 0.1433884E-01 0.5148445E-01 -0.5376086E-01 -0.2276407E-02
110 -1.775054 -0.564892 2.842429 0.1630485E+00 0.6806476E+00 0.1514195E+01 0.4926657E+01 0.2490564E-01 0.2531628E+00 -0.3361638E+00 -0.8300093E-01
111 -0.280193 -1.407506 -3.252535 0.4083578E-02 0.1551585E-01 0.4158215E-03 0.4633461E+00 0.7815126E-01 0.2885526E-02 -0.1892089E-02 0.9934374E-03
115 -0.839883 -3.423905 -1.288752 0.3195152E+00 -0.1660785E+01 0.5708197E+01 -0.6196107E+01 0.4046535E-02 0.1519692E+00 -0.7191347E+00 -0.5671655E+00
116 0.016374 -3.262486 -1.223335 0.2755538E-01 0.8890791E-01 0.3135413E-01 0.1948424E+01 0.5448938E-02 0.2203591E-01 -0.2184485E-01 0.1910638E-03
117 -0.548138 1.753070 -2.766630 0.1168366E+00 0.4892254E+00 0.7373132E+00 0.3933105E+01 0.1504403E-01 0.1617115E+00 -0.2011167E+00 -0.3940517E-01
119 -0.852215 2.020688 2.984087 0.1361381E+00 0.5385154E+00 0.9758225E+00 0.4610143E+01 0.3203916E-01 0.1931956E+00 -0.2517624E+00 -0.5856677E-01
120 -0.554996 -1.831823 2.786500 0.1106281E+00 0.4586160E+00 0.6396934E+00 0.3830653E+01 0.9417429E-02 0.1496360E+00 -0.1846179E+00 -0.3498196E-01
123 -0.498677 0.424826 0.462839 0.1790536E+00 0.4781679E+00 0.1222692E+01 0.8197308E+01 0.5527706E-02 0.2430151E+00 -0.3664881E+00 -0.1234731E+00
124 0.534616 1.682792 -1.711384 0.5349362E-01 0.2168010E+00 0.1196777E+00 0.2413915E+01 0.1367731E-01 0.5793929E-01 -0.6167834E-01 -0.3739046E-02
126 -0.585931 -2.781258 1.805772 0.1516491E+00 0.6361598E+00 0.1277755E+01 0.4671394E+01 0.3297550E-01 0.2298497E+00 -0.3006594E+00 -0.7080973E-01
127 -0.075120 -3.246383 3.157978 0.2375140E+00 0.8543497E+00 0.2994113E+01 0.7347275E+01 0.3693186E-02 0.4039392E+00 -0.5942910E+00 -0.1903518E+00
131 -0.560895 2.713973 -1.788674 0.1541725E+00 0.6487563E+00 0.1348780E+01 0.4708434E+01 0.1679869E-01 0.2354021E+00 -0.3086152E+00 -0.7321307E-01
132 -0.042966 3.156951 -3.163204 0.2475608E+00 0.9158218E+00 0.3340672E+01 0.7344099E+01 0.3169337E-02 0.4328822E+00 -0.6368090E+00 -0.2039268E+00
133 0.077248 3.220957 3.162146 0.2477257E+00 0.9074623E+00 0.3319799E+01 0.7419985E+01 0.2002815E-02 0.4318002E+00 -0.6367349E+00 -0.2049347E+00
134 0.244979 -1.152824 -1.898160 0.6251971E-02 0.2471134E-01 0.9063799E-03 0.5916685E+00 0.3545023E+00 0.4727761E-02 -0.3277688E-02 0.1450073E-02
135 0.432117 -0.516590 0.429147 0.1817277E+00 0.4869330E+00 0.1269191E+01 0.8251109E+01 0.4109964E-02 0.2485612E+00 -0.3753892E+00 -0.1268280E+00
138 0.014978 2.883856 -0.054614 0.5547522E-02 0.2226285E-01 0.6892209E-03 0.5381014E+00 0.2862161E+01 0.4209629E-02 -0.2853544E-02 0.1356085E-02
139 0.561607 1.818142 2.750703 0.1539422E+00 0.6471097E+00 0.1349549E+01 0.4708670E+01 0.1248636E-01 0.2348110E+00 -0.3078447E+00 -0.7303362E-01
140 0.865339 -3.017001 1.993259 0.1446747E+00 0.5657967E+00 0.1085739E+01 0.4855945E+01 0.7134065E-01 0.2087777E+00 -0.2761062E+00 -0.6732850E-01
142 0.816090 -2.009628 2.983438 0.1168301E+00 0.4548456E+00 0.6774160E+00 0.4229999E+01 0.3129181E-01 0.1559741E+00 -0.1982368E+00 -0.4226272E-01
143 0.872407 2.968947 -1.969115 0.1600500E+00 0.6278657E+00 0.1377568E+01 0.5178127E+01 0.5795438E-01 0.2401096E+00 -0.3232528E+00 -0.8314320E-01
145 1.209621 -2.310420 -1.985657 0.4900783E-01 0.1281650E+00 0.9971950E-01 0.3528740E+01 0.1305931E-01 0.4020503E-01 -0.4836882E-01 -0.8163787E-02
146 1.215009 -1.803513 -2.562772 0.3042754E+00 -0.1508618E+01 0.5091230E+01 -0.6287507E+01 0.3331799E-02 0.1437906E+00 -0.6647358E+00 -0.5209452E+00
147 2.964001 -1.981969 0.831287 0.9994207E-01 0.3979881E+00 0.4931369E+00 0.3726693E+01 0.2385016E-02 0.1281305E+00 -0.1567640E+00 -0.2863347E-01
148 1.705428 -1.753102 0.472771 0.4832795E-01 0.1933239E+00 0.9311837E-01 0.2285554E+01 0.1193467E-01 0.5063116E-01 -0.5293135E-01 -0.2300185E-02
149 1.743465 1.697745 -0.521508 0.3696126E-01 0.1519933E+00 0.5181119E-01 0.1859374E+01 0.1468791E-01 0.3710774E-01 -0.3621714E-01 0.8905944E-03
152 1.952438 -0.875721 3.027884 0.1571737E+00 0.6151305E+00 0.1323217E+01 0.5127972E+01 0.4880425E-01 0.2339539E+00 -0.3141253E+00 -0.8017131E-01
153 2.011938 2.963486 -0.828125 0.1130500E+00 0.4409321E+00 0.6316724E+00 0.4130721E+01 0.2611731E-01 0.1493790E+00 -0.1885249E+00 -0.3914596E-01
155 1.948640 -0.619301 -2.810237 0.1577001E+00 0.6019190E+00 0.1319515E+01 0.5269810E+01 0.1127518E+00 0.2324865E+00 -0.3144932E+00 -0.8200670E-01
157 2.793135 1.816258 0.609340 0.1488551E+00 0.6288388E+00 0.1238822E+01 0.4581561E+01 0.2845745E-01 0.2248508E+00 -0.2924918E+00 -0.6764106E-01
158 2.807032 -1.793676 -0.588171 0.1377837E+00 0.5698596E+00 0.1047007E+01 0.4444693E+01 0.1229042E-01 0.2005121E+00 -0.2585592E+00 -0.5804717E-01
159 2.852452 -0.548304 -1.795108 0.1410858E+00 0.5829972E+00 0.1099436E+01 0.4519451E+01 0.1624586E-01 0.2069507E+00 -0.2681520E+00 -0.6120136E-01
160 2.960835 0.039236 0.032452 0.5241853E-02 0.2106921E-01 0.6090286E-03 0.5173363E+00 0.3860592E+01 0.3965697E-02 -0.2664090E-02 0.1301607E-02
161 2.982933 -0.866882 2.023103 0.1728507E+00 0.6745147E+00 0.1619272E+01 0.5479491E+01 0.5179454E-01 0.2664190E+00 -0.3642093E+00 -0.9779031E-01
162 2.767144 0.547468 1.848522 0.1216721E+00 0.5090687E+00 0.8084624E+00 0.4044102E+01 0.1661859E-01 0.1706250E+00 -0.2139829E+00 -0.4335784E-01
163 3.167791 0.016895 3.248469 0.2476833E+00 0.9020367E+00 0.3305436E+01 0.7462485E+01 0.3172031E-02 0.4308159E+00 -0.6361226E+00 -0.2053067E+00
164 3.301249 -0.010713 -3.192106 0.2475757E+00 0.8984354E+00 0.3289704E+01 0.7486973E+01 0.2697241E-02 0.4300127E+00 -0.6354164E+00 -0.2054038E+00
165 3.195986 -3.209723 -0.099147 0.2429753E+00 0.8933665E+00 0.3193109E+01 0.7297720E+01 0.1195431E-01 0.4205418E+00 -0.6177421E+00 -0.1972002E+00
166 3.031987 0.864180 -1.976497 0.1320468E+00 0.5328471E+00 0.9309839E+00 0.4428165E+01 0.2319929E-01 0.1871218E+00 -0.2410318E+00 -0.5391002E-01
167 3.218312 3.187009 0.107511 0.2385203E+00 0.8459322E+00 0.2990173E+01 0.7472852E+01 0.4729289E-03 0.4043857E+00 -0.5972883E+00 -0.1929026E+00
168 1.751235 0.503998 -1.742894 0.4371876E-01 0.1743662E+00 0.7234395E-01 0.2144193E+01 0.2489746E-01 0.4463915E-01 -0.4568675E-01 -0.1047601E-02
169 -2.075345 -3.020381 -0.774680 0.1386391E+00 0.5068361E+00 0.9594894E+00 0.5049190E+01 0.1061849E+00 0.1911024E+00 -0.2554957E+00 -0.6439332E-01
170 -1.756052 1.691145 0.567151 0.4315198E-01 0.1794526E+00 0.7553867E-01 0.2038596E+01 0.9350287E-02 0.4515174E-01 -0.4544033E-01 -0.2885918E-03
171 -2.760869 -0.552792 1.873222 0.1401553E+00 0.5905109E+00 0.1108889E+01 0.4413007E+01 0.8545849E-02 0.2069988E+00 -0.2663700E+00 -0.5937112E-01
172 -2.811233 0.549612 -1.824776 0.1295717E+00 0.5432519E+00 0.9146716E+00 0.4208514E+01 0.5402558E-02 0.1858038E+00 -0.2357946E+00 -0.4999081E-01
173 -0.562251 -0.511838 -0.498837 0.1925865E+00 0.5316151E+00 0.1461132E+01 0.8325152E+01 0.2080511E-01 0.2730099E+00 -0.4131160E+00 -0.1401061E+00
174 0.522371 -1.777383 1.693055 0.4328423E-01 0.1796547E+00 0.7618969E-01 0.2046715E+01 0.1249841E-01 0.4526337E-01 -0.4561306E-01 -0.3496878E-03
175 0.426338 0.414192 -0.502390 0.1817973E+00 0.4878741E+00 0.1271500E+01 0.8240457E+01 0.3950652E-02 0.2488251E+00 -0.3756816E+00 -0.1268565E+00
176 0.558151 2.797942 1.770323 0.1478132E+00 0.6185370E+00 0.1232792E+01 0.4603657E+01 0.1214063E-01 0.2217367E+00 -0.2888391E+00 -0.6710243E-01
177 1.788011 0.543132 2.778806 0.1241056E+00 0.5247304E+00 0.8491607E+00 0.4055047E+01 0.1422810E-01 0.1761137E+00 -0.2210447E+00 -0.4493107E-01
178 2.026248 0.823561 -2.993093 0.1449467E+00 0.5704059E+00 0.1115861E+01 0.4831810E+01 0.3805919E-01 0.2099049E+00 -0.2772082E+00 -0.6730339E-01
179 1.817853 -2.822025 -0.602908 0.2067995E+00 0.8020527E+00 0.2356357E+01 0.6213353E+01 0.3807139E-02 0.3413186E+00 -0.4821241E+00 -0.1408055E+00
180 1.993889 -3.000138 0.835693 0.1251970E+00 0.4867050E+00 0.8049145E+00 0.4436125E+01 0.2196812E-01 0.1710793E+00 -0.2204824E+00 -0.4940308E-01
181 1.815759 2.781266 0.561968 0.1282781E+00 0.5374331E+00 0.8929378E+00 0.4183532E+01 0.4710668E-02 0.1832542E+00 -0.2321502E+00 -0.4889594E-01
182 3.015581 1.996782 -0.813766 0.1409845E+00 0.5550928E+00 0.1036562E+01 0.4740963E+01 0.4850340E-01 0.2021686E+00 -0.2655639E+00 -0.6339537E-01
183 -3.112183 -1.948675 -0.842991 0.1712326E+00 0.6727625E+00 0.1594072E+01 0.5408317E+01 0.8405127E-01 0.2637318E+00 -0.3592729E+00 -0.9554116E-01
184 -3.235604 3.144997 -0.038851 0.2375135E+00 0.8535975E+00 0.2991427E+01 0.7353721E+01 0.9339900E-03 0.4038128E+00 -0.5942263E+00 -0.1904135E+00
185 -1.698913 -2.194780 -3.072563 0.3207888E+00 -0.1639676E+01 0.5746022E+01 -0.6317626E+01 0.2641659E-02 0.1583398E+00 -0.7265985E+00 -0.5682587E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
82 -1.122559 -1.104285 1.174031 0.5380401E-02 0.2086355E-01 0.1578611E-03 0.5456523E+00 -0.1962471E+00 0.3951602E-02 -0.2687316E-02 0.1264286E-02
86 -2.372083 0.040906 0.078034 0.4889877E-02 0.2011000E-01 0.1981608E-03 0.4827227E+00 -0.3536857E+00 0.3756148E-02 -0.2484796E-02 0.1271352E-02
94 -1.901821 -1.956909 -1.913403 0.1053571E-01 0.4744699E-01 0.9450976E-03 0.7353783E+00 -0.5639331E+00 0.9361644E-02 -0.6861540E-02 0.2500104E-02
101 -1.163254 1.065819 -1.134553 0.5416563E-02 0.2102589E-01 0.1617216E-03 0.5475179E+00 -0.2162325E+00 0.3983985E-02 -0.2711496E-02 0.1272489E-02
102 -0.074739 -2.372565 -0.110628 0.4243559E-02 0.1698934E-01 0.1341826E-03 0.4511494E+00 -0.3919833E+00 0.3150921E-02 -0.2054506E-02 0.1096415E-02
113 1.104928 1.087017 1.058682 0.4708759E-02 0.1852060E-01 0.1254480E-03 0.4921931E+00 -0.1474244E+00 0.3466587E-02 -0.2303026E-02 0.1163562E-02
122 0.055568 -0.070198 2.317554 0.4649968E-02 0.1902225E-01 0.1644318E-03 0.4692826E+00 -0.3740821E+00 0.3542325E-02 -0.2329088E-02 0.1213237E-02
125 0.995441 -1.143690 -1.226549 0.4625884E-02 0.1792627E-01 0.1491005E-03 0.4936826E+00 -0.6077790E+00 0.3356457E-02 -0.2231346E-02 0.1125111E-02
130 -0.007869 2.268051 0.003227 0.4684945E-02 0.1909747E-01 0.1680625E-03 0.4733089E+00 -0.3116829E+00 0.3559537E-02 -0.2344706E-02 0.1214831E-02
156 2.325845 0.024262 0.025399 0.4380794E-02 0.1795786E-01 0.1453164E-03 0.4500700E+00 -0.2689534E+00 0.3329739E-02 -0.2170013E-02 0.1159726E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 174 1 13 2.411754 2.413188 27
2 120 1 24 2.010999 2.011589 27
3 126 1 26 1.883449 1.884066 26
4 142 1 33 2.000821 2.001765 28
5 140 1 39 1.913896 1.914670 26
6 127 1 41 1.720593 1.720609 23
7 135 2 13 1.708723 1.708735 22
8 173 2 14 1.682504 1.682544 23
9 175 2 15 1.708245 1.708261 21
10 123 2 16 1.714714 1.714721 22
11 124 3 15 2.342403 2.344049 30
12 117 3 23 2.010845 2.011213 26
13 131 3 25 1.901278 1.901739 28
14 87 3 34 1.972316 1.972987 27
15 143 3 40 1.898469 1.899013 28
16 132 3 43 1.731701 1.731710 25
17 106 4 16 2.378943 2.380709 31
18 139 4 22 1.902592 1.902986 28
19 176 4 27 1.918514 1.918955 26
20 119 4 35 1.962211 1.962830 28
21 65 4 38 1.964084 1.964754 27
22 133 4 44 1.731628 1.731632 21
23 148 5 13 2.384411 2.385996 30
24 158 5 18 1.946793 1.947150 27
25 179 5 28 1.800016 1.800123 25
26 147 5 29 2.086998 2.087594 30
27 180 5 39 1.996095 1.996724 24
28 165 5 45 1.738994 1.739013 24
29 149 6 15 2.477601 2.479142 31
30 157 6 20 1.889912 1.890430 29
31 181 6 27 1.950692 1.951234 26
32 182 6 31 1.923951 1.924728 25
33 153 6 40 2.014250 2.015153 29
34 167 6 46 1.719323 1.719335 24
35 170 7 16 2.413635 2.415035 27
36 76 7 19 1.937146 1.937766 27
37 105 7 25 1.995555 1.996131 26
38 77 7 32 1.913086 1.913820 28
39 96 7 38 1.943756 1.944534 28
40 184 7 47 1.720699 1.720718 22
41 73 8 14 2.326744 2.328941 30
42 60 8 17 1.926872 1.927381 27
43 100 8 26 2.028801 2.029163 26
44 183 8 30 1.871604 1.872148 24
45 169 8 37 1.966086 1.967446 25
46 61 8 48 1.732997 1.733007 23
47 58 9 14 2.394032 2.396102 30
48 172 9 19 1.947395 1.947974 25
49 84 9 23 1.882114 1.882608 27
50 66 9 30 2.068204 2.069002 29
51 93 9 36 1.932193 1.933864 27
52 72 9 49 1.720956 1.720970 23
53 78 10 16 2.384562 2.386227 31
54 171 10 17 1.938908 1.939316 25
55 110 10 24 1.880517 1.881012 28
56 71 10 32 1.998477 1.999137 26
57 89 10 35 1.936307 1.936947 28
58 70 10 50 1.731405 1.731409 21
59 88 11 13 2.421228 2.423056 29
60 162 11 20 1.994417 1.994857 26
61 177 11 22 1.986419 1.986816 24
62 161 11 29 1.869201 1.869686 26
63 152 11 33 1.905386 1.905956 26
64 163 11 51 1.731714 1.731721 22
65 168 12 15 2.425549 2.427080 31
66 159 12 18 1.938084 1.938601 27
67 155 12 21 1.909168 1.910389 26
68 166 12 31 1.972817 1.973430 28
69 178 12 34 1.937432 1.938097 24
70 164 12 42 1.732062 1.732066 22
71 134 14 21 3.226818 3.262736 35
72 99 14 28 3.095739 3.102058 35
73 69 17 19 3.246141 3.255716 35
74 160 18 20 3.275908 3.281995 35
75 111 21 36 3.338597 3.342784 35
76 146 21 54 1.009616 1.009709 19
77 138 25 27 3.246984 3.255529 35
78 116 28 53 1.884822 1.885656 31
79 145 28 54 1.666354 1.670283 25
80 185 36 52 0.994624 0.994745 21
81 92 37 52 1.950167 1.959948 30
82 115 37 53 0.996901 0.997047 23

Timing

Factor
Cpu 248633.68
System 458.14
Elapsed 250419.45


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