GENERAL INFO

Title: /SiMoW Si01Mo01W08O34-2H-iso-35280
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114696
Program: ADF 2019
Author: Buils, Jordi
Formula: H2MoO34SiW8
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -8
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.34
System 0.01
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.56
System 0.02
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.04
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.03
Elapsed 0.49

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.16
System 0.06
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -315.0132 eV
Kinetic Energy 354.2578 eV
Coulomb (Steric+OrbInt) Energy -2.4954 eV
XC Energy -363.2145 eV
Solvation -79.8874 eV
Total Bonding Energy -406.3525 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000064601
Orthogonalized Fragments: 0.00039211319870
SCF: 0.00027568183029

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
-26.61783165 -2.25239563 5.72129049 27.31877399

Quadrupole moment

XX YY ZZ XY XZ YZ
85.51298184 17.96078777 4.44982986 -47.26425689 -3.11134136 -38.24872496

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.683436 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.854 40.806 196.755 286.415
Internal Energy (kcal.mol-1): 0.889 0.889 116.395 118.173
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 185.307 191.268
G (kJ.mol-1 // kcal.mol-1) -39067.4 // -9337.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.483702 -3.032240 -1.885381
W 2.990038 -0.605583 1.805267
W -0.050461 -0.152036 -3.624811
W 2.399987 2.646135 -0.019957
W 0.053778 -0.024392 3.517835
W 0.374034 -2.977524 1.832064
W 3.027348 -0.581739 -1.976420
W -0.579245 3.010609 -1.704252
O 0.020121 0.134820 -5.371869
O 3.916623 3.551370 -0.051716
O -0.260630 0.224278 5.227015
O 0.517473 -0.718995 -1.412715
O -1.758180 -0.083337 0.037166
O 0.244757 1.637419 -0.058392
O 0.544495 -0.692732 1.293812
O -1.355853 -3.013573 1.476538
O 0.076073 1.665888 -2.952344
O -1.794777 -0.129464 2.873365
O 2.877710 1.212117 -1.285401
O -2.154269 2.187758 -1.466803
O 3.344772 -0.982997 0.010761
O -2.231269 2.527950 1.643582
O 0.938705 -3.234570 0.000188
O 0.068266 1.801687 2.883388
O -1.259569 -3.145204 -1.624215
O 2.817208 1.253316 1.310908
O -1.784224 -0.312823 -3.330723
O 2.126938 -0.095038 -3.515276
O -0.931700 4.318744 -2.844310
O 1.440013 3.489393 -1.421327
O 0.104820 -1.967230 3.521669
O 2.514994 -2.374708 -2.082852
O -0.777045 4.074616 -0.047243
O 2.389978 -2.345918 2.165904
O 0.681015 -4.585031 2.509732
O 1.956889 -0.039073 3.460520
O 0.304865 -2.077486 -3.595934
O 1.475186 3.571530 1.311446
O 0.893608 -4.644653 -2.493646
O 4.704693 -0.628901 -2.521228
O -0.764988 4.580868 2.801886
O 4.600376 -0.626064 2.518011
Mo -0.608127 3.216970 1.699395
Si -0.087753 0.014682 -0.059318
H -1.896939 -0.047009 1.887048
H -2.081639 0.739070 -0.441368

Total CPs

Type CP Number
3,-3 46
3,+3 10
3,-1 68
3,+1 33

CP type: (3,-3) Atom

CP # x y z rho
1 0.483702 -3.032240 -1.885381 0.4361415E+07
2 2.990038 -0.605583 1.805267 0.4361415E+07
3 -0.050461 -0.152036 -3.624811 0.4361415E+07
4 2.399987 2.646135 -0.019957 0.4361415E+07
5 0.053778 -0.024392 3.517835 0.4361415E+07
6 0.374034 -2.977524 1.832064 0.4361415E+07
7 3.027348 -0.581739 -1.976420 0.4361415E+07
8 -0.579245 3.010609 -1.704252 0.4361414E+07
9 0.020121 0.134820 -5.371869 0.3191732E+03
10 3.916623 3.551370 -0.051716 0.3191871E+03
11 -0.260630 0.224278 5.227015 0.3192327E+03
12 0.517473 -0.718995 -1.412715 0.3186929E+03
13 -1.758180 -0.083337 0.037166 0.3185967E+03
14 0.244757 1.637419 -0.058392 0.3186865E+03
15 0.544495 -0.692732 1.293812 0.3186770E+03
16 -1.355853 -3.013573 1.476538 0.3192404E+03
17 0.076073 1.665888 -2.952344 0.3188236E+03
18 -1.794777 -0.129464 2.873365 0.3186835E+03
19 2.877710 1.212117 -1.285401 0.3188558E+03
20 -2.154269 2.187758 -1.466803 0.3191714E+03
21 3.344772 -0.982997 0.010761 0.3188942E+03
22 -2.231269 2.527950 1.643582 0.3193651E+03
23 0.938705 -3.234570 0.000188 0.3188168E+03
24 0.068266 1.801687 2.883388 0.3188981E+03
25 -1.259569 -3.145204 -1.624215 0.3192330E+03
26 2.817208 1.253316 1.310908 0.3188633E+03
27 -1.784224 -0.312823 -3.330723 0.3192295E+03
28 2.126938 -0.095038 -3.515276 0.3189947E+03
29 -0.931700 4.318744 -2.844310 0.3191858E+03
30 1.440013 3.489393 -1.421327 0.3189572E+03
31 0.104820 -1.967230 3.521669 0.3189120E+03
32 2.514994 -2.374708 -2.082852 0.3189736E+03
33 -0.777045 4.074616 -0.047243 0.3189624E+03
34 2.389978 -2.345918 2.165904 0.3189754E+03
35 0.681015 -4.585031 2.509732 0.3191750E+03
36 1.956889 -0.039073 3.460520 0.3189346E+03
37 0.304865 -2.077486 -3.595934 0.3188885E+03
38 1.475186 3.571530 1.311446 0.3190086E+03
39 0.893608 -4.644653 -2.493646 0.3191739E+03
40 4.704693 -0.628901 -2.521228 0.3191890E+03
41 -0.764988 4.580868 2.801886 0.3193056E+03
42 4.600376 -0.626064 2.518011 0.3192035E+03
43 -0.608127 3.216970 1.699395 0.1240649E+06
44 -0.087753 0.014682 -0.059318 0.1943367E+04
45 -1.896939 -0.047009 1.887048 0.4428322E+00
46 -2.081639 0.739070 -0.441368 0.4329736E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.237924 0.526761 -1.743736 0.3797892E-02 0.1504903E-01 0.1001972E-03 0.4233265E+00 -0.5480818E+00 0.2773616E-02 -0.1784974E-02 0.9886421E-03
61 0.578170 3.293109 -0.017574 0.1227932E-01 0.5524578E-01 0.1357315E-02 0.8152129E+00 -0.7538380E+00 0.1108417E-01 -0.8356904E-02 0.2727270E-02
71 1.161993 1.082374 -1.693090 0.4585106E-02 0.1912172E-01 0.1786948E-03 0.4560389E+00 -0.2783631E+00 0.3550297E-02 -0.2320164E-02 0.1230133E-02
74 1.811859 0.226889 -0.047204 0.4540398E-02 0.1740255E-01 0.1116295E-03 0.4929735E+00 -0.2820889E+00 0.3257883E-02 -0.2165128E-02 0.1092754E-02
85 -1.009843 1.022185 1.484950 0.4366829E-02 0.1716480E-01 0.1135135E-03 0.4683654E+00 -0.4405355E+00 0.3195775E-02 -0.2100350E-02 0.1095425E-02
104 1.637451 -1.576496 -0.086738 0.4146315E-02 0.1722776E-01 0.1291993E-03 0.4280439E+00 -0.3130204E+00 0.3178553E-02 -0.2050166E-02 0.1128387E-02
119 1.389142 -1.336015 -2.706812 0.1192762E-01 0.5335267E-01 0.1194715E-02 0.8042293E+00 -0.6602191E+00 0.1067994E-01 -0.8021704E-02 0.2658232E-02
121 1.299847 -1.311243 2.672725 0.1233637E-01 0.5650229E-01 0.1378609E-02 0.8032665E+00 -0.7790218E+00 0.1130815E-01 -0.8490725E-02 0.2817425E-02
124 -1.608999 1.796521 0.216951 0.5596553E-02 0.2261991E-01 0.2382242E-03 0.5374318E+00 -0.9899510E-01 0.4276513E-02 -0.2898047E-02 0.1378465E-02
130 1.065492 1.141637 1.574716 0.4675727E-02 0.1934084E-01 0.1603251E-03 0.4658218E+00 -0.3460084E+00 0.3598864E-02 -0.2362518E-02 0.1236345E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 1.546235 -2.670571 -1.983352 0.8700642E-01 0.3491646E+00 0.3633498E+00 0.3371593E+01 0.1376455E-01 0.1072458E+00 -0.1272005E+00 -0.1995465E-01
50 -0.559117 -2.993493 1.641214 0.2254937E+00 0.8774383E+00 0.2847127E+01 0.6560756E+01 0.1346511E-01 0.3861005E+00 -0.5528414E+00 -0.1667409E+00
52 -0.456670 -3.090075 -1.744874 0.2254776E+00 0.8780733E+00 0.2848570E+01 0.6555231E+01 0.1186648E-01 0.3861778E+00 -0.5528373E+00 -0.1666595E+00
54 -1.204020 -3.079556 -0.070312 0.6734844E-02 0.2661762E-01 0.1172446E-02 0.6218084E+00 0.7466573E+00 0.5125897E-02 -0.3597390E-02 0.1528507E-02
59 0.484460 3.249887 -1.544181 0.9907155E-01 0.3883473E+00 0.4735885E+00 0.3763927E+01 0.1894731E-01 0.1256292E+00 -0.1541715E+00 -0.2854234E-01
63 0.481364 3.386224 1.485282 0.8199119E-01 0.3285326E+00 0.3166325E+00 0.3245737E+01 0.1457501E-01 0.9918586E-01 -0.1162386E+00 -0.1705272E-01
64 1.431881 1.429001 2.110140 0.5974133E-02 0.2423027E-01 0.8072117E-03 0.5593877E+00 0.4617772E+01 0.4603134E-02 -0.3148699E-02 0.1454435E-02
65 0.705784 -3.900821 -2.214208 0.2228810E+00 0.8332557E+00 0.2695347E+01 0.6775737E+01 0.1894623E-01 0.3741227E+00 -0.5399314E+00 -0.1658088E+00
66 0.453293 -1.799894 1.535035 0.5312302E-01 0.2029974E+00 0.1105317E+00 0.2548359E+01 0.1120579E-01 0.5538749E-01 -0.6002563E-01 -0.4638145E-02
69 1.429448 -2.631269 2.000340 0.8847062E-01 0.3538805E+00 0.3761556E+00 0.3420490E+01 0.1411231E-01 0.1094153E+00 -0.1303604E+00 -0.2094516E-01
75 2.644670 1.874793 -0.682951 0.1294267E+00 0.5491007E+00 0.9369600E+00 0.4155926E+01 0.9807198E-02 0.1866010E+00 -0.2359269E+00 -0.4932585E-01
78 2.430298 -0.306014 2.667918 0.1144193E+00 0.4519153E+00 0.6633786E+00 0.4112020E+01 0.2203028E-01 0.1527477E+00 -0.1925167E+00 -0.3976892E-01
79 -1.861629 0.959449 -2.406761 0.6497106E-02 0.2544533E-01 0.1031462E-02 0.6126396E+00 0.7996521E+00 0.4890422E-02 -0.3419512E-02 0.1470910E-02
81 -1.826596 -0.047469 1.260604 0.3227580E-01 0.9753378E-01 0.4118924E-01 0.2311638E+01 0.5572672E-01 0.2564991E-01 -0.2691638E-01 -0.1266470E-02
82 -2.007536 0.556309 -0.334275 0.3113205E+00 -0.1566205E+01 0.5312786E+01 -0.6291838E+01 0.4769695E-02 0.1495620E+00 -0.6906752E+00 -0.5411132E+00
83 -1.943941 1.266909 0.827420 0.7806623E-02 0.3035819E-01 0.1506912E-02 0.6973369E+00 0.4076108E+00 0.5941777E-02 -0.4294006E-02 0.1647771E-02
84 -1.983595 1.191722 2.172342 0.9746423E-02 0.3854161E-01 0.2648487E-02 0.7951067E+00 0.3359644E+00 0.7700464E-02 -0.5765525E-02 0.1934939E-02
92 0.716156 -3.127537 -0.880929 0.1364862E+00 0.5638232E+00 0.1028445E+01 0.4421994E+01 0.5030621E-02 0.1978548E+00 -0.2547538E+00 -0.5689902E-01
93 0.664844 -3.102529 0.854002 0.1423511E+00 0.5863408E+00 0.1122987E+01 0.4561045E+01 0.8346349E-02 0.2091537E+00 -0.2717223E+00 -0.6256856E-01
94 0.390555 -2.509948 -2.782448 0.1351081E+00 0.5202048E+00 0.9407240E+00 0.4712387E+01 0.3993550E-01 0.1888427E+00 -0.2476343E+00 -0.5879154E-01
95 0.237055 -2.427012 2.716842 0.1285673E+00 0.4953338E+00 0.8442630E+00 0.4556164E+01 0.3392986E-01 0.1765899E+00 -0.2293463E+00 -0.5275643E-01
98 1.736256 -0.642196 1.528743 0.3818646E-01 0.1410886E+00 0.4737098E-01 0.2114967E+01 0.5724342E-01 0.3594801E-01 -0.3662387E-01 -0.6758536E-03
100 1.090568 -0.125544 -3.549689 0.7931242E-01 0.3172193E+00 0.2937670E+00 0.3180453E+01 0.1009513E-01 0.9490741E-01 -0.1105100E+00 -0.1560260E-01
101 1.066798 -0.036406 3.468976 0.1578987E+00 0.6209109E+00 0.1337276E+01 0.5119349E+01 0.5159985E-01 0.2359293E+00 -0.3166308E+00 -0.8070156E-01
106 2.738943 -1.536550 -2.024401 0.1741030E+00 0.6723105E+00 0.1628977E+01 0.5564001E+01 0.3927415E-01 0.2679158E+00 -0.3677539E+00 -0.9983813E-01
107 3.184092 -0.783823 -0.924709 0.1056827E+00 0.4422396E+00 0.5911211E+00 0.3680970E+01 0.9310209E-02 0.1415346E+00 -0.1725092E+00 -0.3097465E-01
108 3.167861 -0.795563 0.841290 0.1691074E+00 0.6991191E+00 0.1627849E+01 0.5097217E+01 0.2764654E-01 0.2650016E+00 -0.3552234E+00 -0.9022180E-01
109 2.652495 -1.530021 1.993674 0.1706729E+00 0.6646307E+00 0.1566174E+01 0.5444695E+01 0.5011597E-01 0.2615514E+00 -0.3569452E+00 -0.9539375E-01
110 2.532780 -0.321451 -2.792395 0.1828065E+00 0.7038858E+00 0.1809462E+01 0.5764527E+01 0.4528588E-01 0.2863797E+00 -0.3967879E+00 -0.1104082E+00
111 2.937968 0.367309 -1.595241 0.1445850E+00 0.6070072E+00 0.1175109E+01 0.4521592E+01 0.1169181E-01 0.2155278E+00 -0.2793038E+00 -0.6377603E-01
112 2.887187 0.379577 1.530268 0.1439339E+00 0.6031190E+00 0.1159126E+01 0.4516641E+01 0.9147450E-02 0.2140228E+00 -0.2772659E+00 -0.6324308E-01
113 1.742880 -0.648116 -1.676211 0.3237778E-01 0.1170545E+00 0.3054965E-01 0.1936290E+01 0.4841464E-01 0.2895288E-01 -0.2864215E-01 0.3107330E-03
114 -1.472669 2.846489 1.666053 0.2119227E+00 0.8184172E+00 0.2461873E+01 0.6342605E+01 0.1772339E-01 0.3526903E+00 -0.5007762E+00 -0.1480860E+00
115 -0.234944 2.285886 -2.357488 0.1372482E+00 0.5703165E+00 0.1044226E+01 0.4412401E+01 0.9016423E-02 0.1999055E+00 -0.2572318E+00 -0.5732634E-01
116 -0.158073 2.281684 -0.861525 0.6133565E-01 0.2366281E+00 0.1552951E+00 0.2778019E+01 0.1544432E-01 0.6682790E-01 -0.7449878E-01 -0.7670880E-02
117 -0.180426 2.395798 0.806432 0.3541821E-01 0.1342613E+00 0.4248651E-01 0.1960530E+01 0.3499034E-01 0.3334451E-01 -0.3312371E-01 0.2208030E-03
118 -0.254721 2.461907 2.311414 0.1241660E+00 0.5087840E+00 0.8188666E+00 0.4185531E+01 0.5854416E-02 0.1735278E+00 -0.2198596E+00 -0.4633181E-01
120 0.492972 -1.840435 -1.620478 0.5213045E-01 0.1982133E+00 0.1050943E+00 0.2529101E+01 0.8065178E-02 0.5392311E-01 -0.5829290E-01 -0.4369784E-02
126 -1.423536 2.563413 -1.570317 0.2110019E+00 0.8160840E+00 0.2454020E+01 0.6314739E+01 0.3110243E-01 0.3507372E+00 -0.4974535E+00 -0.1467162E+00
127 0.291367 -0.352687 2.359989 0.5105514E-01 0.1947114E+00 0.9917902E-01 0.2486686E+01 0.6462383E-02 0.5262631E-01 -0.5657479E-01 -0.3948474E-02
129 0.142505 -1.171780 -3.591020 0.1381462E+00 0.5323715E+00 0.9881002E+00 0.4778555E+01 0.4228140E-01 0.1947272E+00 -0.2563615E+00 -0.6163432E-01
131 0.540546 -3.843442 2.198394 0.2229072E+00 0.8347637E+00 0.2698886E+01 0.6764823E+01 0.1798159E-01 0.3744202E+00 -0.5401494E+00 -0.1657292E+00
132 1.894296 3.129878 0.690523 0.1745022E+00 0.6814309E+00 0.1654236E+01 0.5510526E+01 0.5063016E-01 0.2700319E+00 -0.3697061E+00 -0.9967420E-01
133 1.876308 3.084286 -0.765113 0.1622855E+00 0.6230100E+00 0.1391924E+01 0.5340532E+01 0.5261075E-01 0.2424685E+00 -0.3291846E+00 -0.8671604E-01
134 2.613069 1.895913 0.676691 0.1300687E+00 0.5369187E+00 0.9212203E+00 0.4285412E+01 0.1445934E-01 0.1853580E+00 -0.2364864E+00 -0.5112835E-01
135 3.216947 3.134576 -0.037202 0.2255682E+00 0.8431663E+00 0.2763419E+01 0.6831191E+01 0.2785984E-02 0.3805206E+00 -0.5502497E+00 -0.1697290E+00
136 1.295914 2.104318 -0.041344 0.4972911E-01 0.1926346E+00 0.9545332E-01 0.2405636E+01 0.1258226E-01 0.5141447E-01 -0.5467029E-01 -0.3255815E-02
137 -0.985092 -0.240093 -3.464366 0.2257866E+00 0.8733829E+00 0.2842764E+01 0.6605497E+01 0.9362013E-02 0.3859442E+00 -0.5535426E+00 -0.1675984E+00
138 -0.010794 0.001857 -4.566658 0.2226469E+00 0.8329523E+00 0.2689452E+01 0.6766347E+01 0.1836856E-01 0.3736606E+00 -0.5390830E+00 -0.1654225E+00
139 -0.914607 -0.079516 3.147354 0.1390320E+00 0.5300970E+00 0.9963975E+00 0.4850453E+01 0.9959019E-01 0.1954833E+00 -0.2584423E+00 -0.6295902E-01
140 -0.775198 -0.018320 -0.026237 0.1340771E+00 0.6570194E+00 0.1403812E+01 0.3683773E+01 0.7565904E-01 0.2103495E+00 -0.2564441E+00 -0.4609463E-01
141 0.082037 -1.055905 3.500563 0.1433805E+00 0.5609550E+00 0.1078810E+01 0.4825054E+01 0.5385462E-01 0.2062691E+00 -0.2722994E+00 -0.6603034E-01
142 0.232217 -0.427880 -2.473654 0.5330954E-01 0.2023501E+00 0.1103439E+00 0.2571489E+01 0.8700080E-02 0.5540589E-01 -0.6022426E-01 -0.4818368E-02
143 0.050311 0.684460 -0.061875 0.1380626E+00 0.7229743E+00 0.1592249E+01 0.3515205E+01 0.2617486E-02 0.2263875E+00 -0.2720314E+00 -0.4564392E-01
144 3.932078 -0.607612 -2.271003 0.2272564E+00 0.8263914E+00 0.2747304E+01 0.7057015E+01 0.3555057E-02 0.3807259E+00 -0.5548540E+00 -0.1741281E+00
145 3.858566 -0.616974 2.190605 0.2290315E+00 0.8377452E+00 0.2807777E+01 0.7052231E+01 0.4646000E-02 0.3857897E+00 -0.5621431E+00 -0.1763534E+00
146 -2.076026 1.226742 -0.790648 0.3816084E-01 0.1108016E+00 0.5821385E-01 0.2690070E+01 0.3460006E-01 0.3088628E-01 -0.3407215E-01 -0.3185870E-02
147 -0.676292 3.560623 -0.818134 0.1309667E+00 0.5098916E+00 0.8852516E+00 0.4564610E+01 0.4298194E-01 0.1819593E+00 -0.2364457E+00 -0.5448638E-01
148 -0.689219 3.650893 0.770098 0.1324291E+00 0.4999734E+00 0.8740186E+00 0.4742116E+01 0.4441291E-01 0.1821177E+00 -0.2392421E+00 -0.5712439E-01
149 -0.768240 3.716467 -2.317456 0.2230012E+00 0.8495319E+00 0.2736054E+01 0.6651896E+01 0.1110267E-01 0.3770469E+00 -0.5417108E+00 -0.1646639E+00
150 -0.691239 3.944997 2.287177 0.2140336E+00 0.7802966E+00 0.2417145E+01 0.6763271E+01 0.1375226E-01 0.3499393E+00 -0.5048044E+00 -0.1548652E+00
151 0.012193 0.808880 -3.253652 0.1393752E+00 0.5746643E+00 0.1073102E+01 0.4492709E+01 0.2883647E-02 0.2033524E+00 -0.2630387E+00 -0.5968629E-01
152 0.051960 0.942036 3.165129 0.1427316E+00 0.5956038E+00 0.1132855E+01 0.4510130E+01 0.1442191E-01 0.2111944E+00 -0.2734879E+00 -0.6229346E-01
153 1.442445 1.433954 -2.067566 0.5256668E-02 0.2131826E-01 0.5886564E-03 0.5137033E+00 0.1074101E+02 0.4009345E-02 -0.2689126E-02 0.1320219E-02
154 -0.115947 0.108694 4.439805 0.2318245E+00 0.8713163E+00 0.2942795E+01 0.6918888E+01 0.5197551E-02 0.3964085E+00 -0.5749880E+00 -0.1785795E+00
155 0.159412 -0.289100 -0.619314 0.1388409E+00 0.7273724E+00 0.1610867E+01 0.3526837E+01 0.1356378E-01 0.2281172E+00 -0.2743914E+00 -0.4627414E-01
156 0.171442 -0.279291 0.499768 0.1392016E+00 0.7329565E+00 0.1642227E+01 0.3515134E+01 0.5966652E-02 0.2295111E+00 -0.2757830E+00 -0.4627196E-01
157 -1.872608 -0.065187 2.107260 0.3198775E+00 -0.1645792E+01 0.5735649E+01 -0.6264373E+01 0.1930501E-02 0.1552786E+00 -0.7220053E+00 -0.5667266E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -0.916803 -3.082952 -0.061726 0.6579843E-02 0.2864271E-01 0.8747508E-03 0.5558508E+00 -0.2109084E+01 0.5437164E-02 -0.3713649E-02 0.1723515E-02
51 1.389182 -1.584273 1.707384 0.2599913E-01 0.1014310E+00 0.1438616E-01 0.1550150E+01 -0.4778934E+01 0.2345655E-01 -0.2155536E-01 0.1901198E-02
53 1.508264 -1.518341 -1.744248 0.2394831E-01 0.9176114E-01 0.1196411E-01 0.1494213E+01 -0.5696993E+01 0.2100647E-01 -0.1907265E-01 0.1933817E-02
55 1.522731 -1.444666 -2.918464 0.1216101E-01 0.5548559E-01 0.1887971E-02 0.7986980E+00 -0.1183887E+01 0.1109411E-01 -0.8316818E-02 0.2777290E-02
56 0.565483 -1.692230 -0.053217 0.9101273E-02 0.3717308E-01 0.1053675E-02 0.7354528E+00 -0.1398791E+01 0.7334641E-02 -0.5376011E-02 0.1958630E-02
57 0.371231 -1.413034 -2.461588 0.2921603E-01 0.1155236E+00 0.1875217E-01 0.1653145E+01 -0.5017328E+01 0.2721132E-01 -0.2554174E-01 0.1669580E-02
58 1.382635 1.785945 1.914215 0.5789089E-02 0.2421206E-01 0.5892135E-03 0.5312086E+00 -0.1903465E+01 0.4571245E-02 -0.3089476E-02 0.1481769E-02
60 -0.310482 2.798127 0.232280 0.2528568E-01 0.9422101E-01 0.1072633E-01 0.1593150E+01 -0.2462175E+01 0.2195801E-01 -0.2036076E-01 0.1597244E-02
62 0.635421 3.495557 -0.033004 0.1239074E-01 0.5654740E-01 0.1898769E-02 0.8085299E+00 -0.1151320E+01 0.1132958E-01 -0.8522306E-02 0.2807273E-02
67 0.305445 -1.345455 2.366518 0.2846923E-01 0.1107695E+00 0.1706650E-01 0.1651274E+01 -0.4393626E+01 0.2608288E-01 -0.2447337E-01 0.1609511E-02
68 0.137541 0.974319 1.499496 0.8235468E-02 0.3256868E-01 0.8221129E-03 0.7106027E+00 -0.1414706E+01 0.6392421E-02 -0.4642673E-02 0.1749749E-02
70 1.427505 1.511600 -2.020686 0.5255286E-02 0.2146061E-01 0.5630124E-03 0.5100722E+00 -0.8487177E+01 0.4032871E-02 -0.2700589E-02 0.1332282E-02
72 1.389041 0.706979 0.794884 0.8297721E-02 0.3285156E-01 0.8334423E-03 0.7133817E+00 -0.1411233E+01 0.6451747E-02 -0.4690605E-02 0.1761142E-02
73 1.472820 1.279287 -2.164463 0.5247651E-02 0.2146379E-01 0.5498291E-03 0.5087624E+00 -0.4763911E+01 0.4032297E-02 -0.2698647E-02 0.1333650E-02
76 1.692219 -0.670633 -0.092971 0.6695069E-02 0.2513634E-01 0.4935448E-03 0.6519828E+00 -0.1421455E+01 0.4872243E-02 -0.3460401E-02 0.1411843E-02
77 0.770475 2.561740 -0.765511 0.2894147E-01 0.1131970E+00 0.1771192E-01 0.1660783E+01 -0.4178610E+01 0.2669931E-01 -0.2509937E-01 0.1599932E-02
80 -1.791672 0.359701 -1.747012 0.4192085E-02 0.1589415E-01 0.2296792E-03 0.4725263E+00 -0.1612434E+01 0.2961959E-02 -0.1950380E-02 0.1011579E-02
86 -1.627242 1.037418 -2.459730 0.6395858E-02 0.2729153E-01 0.8078661E-03 0.5564379E+00 -0.2227367E+01 0.5181340E-02 -0.3539797E-02 0.1641542E-02
87 -1.176044 1.339618 -0.613899 0.1302557E-01 0.5363224E-01 0.2103095E-02 0.9265059E+00 -0.1347349E+01 0.1100915E-01 -0.8610235E-02 0.2398912E-02
88 -1.388016 1.436518 0.712352 0.6552980E-02 0.2579495E-01 0.5209253E-03 0.6130226E+00 -0.1396697E+01 0.4958029E-02 -0.3467320E-02 0.1490709E-02
89 -1.932726 0.995182 1.347077 0.6795376E-02 0.2548552E-01 0.6342644E-03 0.6591872E+00 -0.1760269E+01 0.4947576E-02 -0.3523771E-02 0.1423805E-02
90 -1.479036 1.338785 2.368797 0.8106807E-02 0.3671810E-01 0.1062203E-02 0.6139732E+00 -0.1422500E+01 0.7059013E-02 -0.4938502E-02 0.2120511E-02
91 0.118937 0.894227 -1.581628 0.9726102E-02 0.3879282E-01 0.1176866E-02 0.7872148E+00 -0.1425337E+01 0.7737898E-02 -0.5777591E-02 0.1960307E-02
96 1.291396 -0.407178 -2.455671 0.2286603E-01 0.8515874E-01 0.9970720E-02 0.1490626E+01 -0.4167948E+01 0.1948228E-01 -0.1767488E-01 0.1807403E-02
97 1.386559 -1.386382 2.847915 0.1244763E-01 0.5802370E-01 0.1945029E-02 0.7939966E+00 -0.1135429E+01 0.1159023E-01 -0.8674526E-02 0.2915699E-02
99 1.435411 -0.408103 2.232593 0.2475083E-01 0.9083815E-01 0.1035910E-01 0.1594635E+01 -0.2704747E+01 0.2117526E-01 -0.1964099E-01 0.1534276E-02
102 2.986356 0.486661 0.012483 0.1268196E-01 0.6287261E-01 0.2650593E-02 0.7558959E+00 -0.1263756E+01 0.1245898E-01 -0.9199814E-02 0.3259170E-02
103 2.121943 -2.089683 -0.171593 0.5163115E-02 0.2095960E-01 0.5102439E-03 0.5070877E+00 -0.3121010E+01 0.3936116E-02 -0.2632330E-02 0.1303785E-02
105 1.445588 1.346879 2.159601 0.5970369E-02 0.2459167E-01 0.7446606E-03 0.5505884E+00 -0.5330023E+01 0.4662774E-02 -0.3177630E-02 0.1485144E-02
122 1.416690 0.650417 -0.879781 0.8081390E-02 0.3130942E-01 0.7878924E-03 0.7162779E+00 -0.1455436E+01 0.6152664E-02 -0.4477973E-02 0.1674692E-02
123 0.542648 2.650428 0.782742 0.2253200E-01 0.8247401E-01 0.7498706E-02 0.1501859E+01 -0.2040485E+01 0.1890668E-01 -0.1719486E-01 0.1711822E-02
125 -2.039488 1.763412 0.216086 0.6001579E-02 0.2309537E-01 0.4793106E-03 0.5913767E+00 -0.1599603E+01 0.4418314E-02 -0.3062786E-02 0.1355528E-02
128 -0.936495 -0.205988 1.487494 0.1160648E-01 0.4790342E-01 0.2028290E-02 0.8558829E+00 -0.1576653E+01 0.9692226E-02 -0.7408595E-02 0.2283630E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 120 1 13 2.361282 2.362029 27
2 92 1 24 1.950214 1.950575 23
3 52 1 26 1.766341 1.766380 24
4 48 1 33 2.144176 2.144631 25
5 94 1 39 1.967112 1.967594 23
6 65 1 41 1.771408 1.771425 23
7 138 2 5 1.771858 1.771873 22
8 117 3 15 2.512411 2.513103 29
9 114 3 23 1.764215 1.764356 24
10 118 3 25 1.965291 1.965771 26
11 148 3 34 1.953161 1.953819 23
12 63 3 40 2.148583 2.149274 30
13 150 3 43 1.760769 1.760813 23
14 98 4 16 2.499972 2.500444 29
15 108 4 22 1.867761 1.868167 22
16 112 4 27 1.931261 1.931697 23
17 109 4 35 1.875872 1.876303 23
18 78 4 38 2.031796 2.032210 25
19 145 4 44 1.761140 1.761152 24
20 142 5 13 2.353160 2.353858 27
21 151 5 18 1.942440 1.942790 23
22 137 5 28 1.765863 1.765895 23
23 100 5 29 2.180898 2.181377 27
24 129 5 39 1.958174 1.958689 24
25 135 6 8 1.766534 1.766548 21
26 136 6 15 2.379917 2.380644 27
27 75 6 20 1.971288 1.971693 25
28 134 6 27 1.971096 1.971508 23
29 133 6 31 1.896437 1.896796 23
30 132 6 40 1.866614 1.866940 22
31 154 7 9 1.755558 1.755570 24
32 127 7 16 2.373555 2.374415 27
33 139 7 19 1.960494 1.961796 23
34 152 7 25 1.933209 1.933693 23
35 141 7 32 1.943512 1.944039 25
36 101 7 38 1.904030 1.904538 25
37 66 10 16 2.353517 2.354163 27
38 50 10 17 1.766411 1.766458 22
39 93 10 24 1.934088 1.934451 23
40 95 10 32 1.986941 1.987444 23
41 69 10 35 2.138787 2.139188 25
42 131 10 37 1.771314 1.771329 22
43 113 11 13 2.576058 2.576501 29
44 111 11 20 1.928164 1.928593 23
45 107 11 22 2.051988 2.052313 24
46 110 11 29 1.848159 1.848444 23
47 106 11 33 1.867772 1.868186 23
48 144 11 42 1.764236 1.764259 23
49 116 12 15 2.296407 2.296992 27
50 115 12 18 1.948191 1.948554 25
51 126 12 21 1.792811 1.792924 25
52 149 12 30 1.770642 1.770653 22
53 59 12 31 2.094440 2.094883 29
54 147 12 34 1.979120 1.979564 25
55 155 13 36 1.654166 1.654187 21
56 83 14 23 3.102129 3.108041 33
57 140 14 36 1.676081 1.676257 21
58 81 14 45 1.855434 1.860169 29
59 82 14 46 1.004975 1.005071 19
60 143 15 36 1.656453 1.656475 21
61 156 16 36 1.652614 1.652629 21
62 54 17 26 3.105039 3.114837 33
63 153 18 20 3.291470 3.294429 35
64 84 19 23 2.960530 2.973395 33
65 157 19 45 0.995017 0.995091 21
66 79 21 28 3.140706 3.151494 33
67 146 21 46 1.776370 1.782803 24
68 64 25 27 3.214045 3.221665 35

Timing

Factor
Cpu 47626.69
System 1879.56
Elapsed 51393.74


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