GENERAL INFO

Title: /AsTaW As01Ta05W04O34-2H-iso-163490
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114825
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO34Ta5W4
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: -12
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 0.53
System 0.05
Elapsed 1.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 1.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.07
Elapsed 2.34

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.05
Elapsed 1.21

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -292.6268 eV
Kinetic Energy 357.9389 eV
Coulomb (Steric+OrbInt) Energy 91.5965 eV
XC Energy -392.4641 eV
Solvation -177.9308 eV
Total Bonding Energy -413.4863 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000051575
Orthogonalized Fragments: 0.00035064695929
SCF: 0.00024999367585

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
-40.38913487 8.04276805 2.16939530 41.23923629

Quadrupole moment

XX YY ZZ XY XZ YZ
131.22009531 22.20071749 -14.67195233 -104.47275363 14.56289912 -26.74734168

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.420286 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.014 41.059 215.025 305.098
Internal Energy (kcal.mol-1): 0.889 0.889 112.378 114.156
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 192.322 198.284
G (kJ.mol-1 // kcal.mol-1) -39795.8 // -9511.4

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.420081 -3.140875 -1.926977
Ta 3.065253 -0.659420 1.849190
Ta 2.456431 2.615374 0.042853
Ta 0.392400 -3.107643 1.904008
Ta -0.477001 3.149990 -1.765000
O 0.016596 0.181759 -5.448058
O 3.951891 3.672846 0.044488
O 0.014073 0.292318 5.443563
O 0.544870 -0.753347 -1.420307
O -1.903973 -0.383185 -0.044600
O 0.149989 1.625898 -0.000328
O 0.563728 -0.741168 1.391525
O -1.432014 -3.257046 1.792561
O 0.107043 1.706576 -3.016883
O -1.753706 -0.017999 3.202010
O 2.911705 1.246892 -1.333188
O -2.294850 2.212815 -1.858924
O 3.403690 -0.985834 -0.060466
O -2.184090 2.205875 1.793783
O 0.803390 -3.388161 -0.000860
O 0.133256 1.768869 2.958612
O -1.383873 -3.430620 -1.856363
O 2.928083 1.289484 1.380214
O -1.777713 -0.163770 -3.321692
O 2.090052 -0.071055 -3.506104
O -0.867260 4.552399 -2.868373
O 1.399400 3.591302 -1.397219
O 0.105457 -1.921042 3.699592
O 2.532775 -2.366690 -2.153769
O -1.034201 3.961146 0.013963
O 2.429073 -2.432517 2.226175
O 0.818361 -4.745491 2.653752
O 2.061279 -0.040553 3.566856
O 0.236298 -2.011395 -3.670702
O 1.305387 3.583324 1.361133
O 1.008646 -4.740338 -2.638476
O 4.716881 -0.612373 -2.595761
O -0.922340 4.478030 2.828081
O 4.764476 -0.727579 2.529615
W -0.606933 3.112106 1.717930
W -0.013935 -0.116550 -3.682987
W 0.171490 -0.052395 3.704030
W 3.050246 -0.595266 -1.953233
As -0.279545 -0.088079 -0.008919
H -1.944854 0.765190 2.593083
H -2.164215 1.279095 -2.167827

Total CPs

Type CP Number
3,-3 46
3,-1 68
3,+1 32
3,+3 9

CP type: (3,-3) Atom

CP # x y z rho
1 0.420081 -3.140875 -1.926977 0.3882647E+07
2 3.065253 -0.659420 1.849190 0.3882647E+07
3 2.456431 2.615374 0.042853 0.3882647E+07
4 0.392400 -3.107643 1.904008 0.3882647E+07
5 -0.477001 3.149990 -1.765000 0.3882647E+07
6 0.016596 0.181759 -5.448058 0.3190952E+03
7 3.951891 3.672846 0.044488 0.3190004E+03
8 0.014073 0.292318 5.443563 0.3191244E+03
9 0.544870 -0.753347 -1.420307 0.3190347E+03
10 -1.903973 -0.383185 -0.044600 0.3191769E+03
11 0.149989 1.625898 -0.000328 0.3189794E+03
12 0.563728 -0.741168 1.391525 0.3190076E+03
13 -1.432014 -3.257046 1.792561 0.3190240E+03
14 0.107043 1.706576 -3.016883 0.3188160E+03
15 -1.753706 -0.017999 3.202010 0.3186985E+03
16 2.911705 1.246892 -1.333188 0.3188359E+03
17 -2.294850 2.212815 -1.858924 0.3186316E+03
18 3.403690 -0.985834 -0.060466 0.3188158E+03
19 -2.184090 2.205875 1.793783 0.3191019E+03
20 0.803390 -3.388161 -0.000860 0.3187575E+03
21 0.133256 1.768869 2.958612 0.3188426E+03
22 -1.383873 -3.430620 -1.856363 0.3190199E+03
23 2.928083 1.289484 1.380214 0.3188294E+03
24 -1.777713 -0.163770 -3.321692 0.3191266E+03
25 2.090052 -0.071055 -3.506104 0.3189190E+03
26 -0.867260 4.552399 -2.868373 0.3190170E+03
27 1.399400 3.591302 -1.397219 0.3188515E+03
28 0.105457 -1.921042 3.699592 0.3189334E+03
29 2.532775 -2.366690 -2.153769 0.3189864E+03
30 -1.034201 3.961146 0.013963 0.3188554E+03
31 2.429073 -2.432517 2.226175 0.3188852E+03
32 0.818361 -4.745491 2.653752 0.3189651E+03
33 2.061279 -0.040553 3.566856 0.3188992E+03
34 0.236298 -2.011395 -3.670702 0.3188710E+03
35 1.305387 3.583324 1.361133 0.3188719E+03
36 1.008646 -4.740338 -2.638476 0.3189703E+03
37 4.716881 -0.612373 -2.595761 0.3190989E+03
38 -0.922340 4.478030 2.828081 0.3191044E+03
39 4.764476 -0.727579 2.529615 0.3190015E+03
40 -0.606933 3.112106 1.717930 0.4361415E+07
41 -0.013935 -0.116550 -3.682987 0.4361415E+07
42 0.171490 -0.052395 3.704030 0.4361415E+07
43 3.050246 -0.595266 -1.953233 0.4361415E+07
44 -0.279545 -0.088079 -0.008919 0.4276105E+05
45 -1.944854 0.765190 2.593083 0.4319467E+00
46 -2.164215 1.279095 -2.167827 0.4516852E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.870417 0.927162 0.928780 0.7178536E-02 0.2535640E-01 0.1027376E-02 0.7259700E+00 0.5619146E+00 0.4993066E-02 -0.3647032E-02 0.1346034E-02
49 -1.694658 -0.042594 1.569199 0.6539920E-02 0.2354821E-01 0.8313504E-03 0.6692824E+00 0.2110958E+00 0.4581384E-02 -0.3275717E-02 0.1305667E-02
51 -1.983887 0.820050 -1.079784 0.7930235E-02 0.2829329E-01 0.1364445E-02 0.7680802E+00 0.2080701E+00 0.5621027E-02 -0.4168733E-02 0.1452294E-02
53 -1.689205 -0.153165 -1.694429 0.6048599E-02 0.2080735E-01 0.6480174E-03 0.6649992E+00 0.4376521E+00 0.4044427E-02 -0.2887018E-02 0.1157409E-02
54 0.519897 3.375404 -1.563375 0.1352795E+00 0.5533352E+00 0.1009012E+01 0.4439609E+01 0.2647880E-01 0.1945806E+00 -0.2508273E+00 -0.5624674E-01
56 -1.425905 2.640746 -1.817903 0.1114066E+00 0.4429735E+00 0.6520952E+00 0.4012551E+01 0.1024713E+00 0.1478895E+00 -0.1850356E+00 -0.3714612E-01
58 -1.449555 2.619414 1.757346 0.1964767E+00 0.7776132E+00 0.2141162E+01 0.5884389E+01 0.2169071E-01 0.3202596E+00 -0.4461160E+00 -0.1258563E+00
62 -2.018710 0.796071 -2.593875 0.2963115E-01 0.9479220E-01 0.3354654E-01 0.2062630E+01 0.6030908E-02 0.2394542E-01 -0.2419279E-01 -0.2473671E-03
72 -0.168152 2.336757 -0.868494 0.4475970E-01 0.1818797E+00 0.8433047E-01 0.2137835E+01 0.1971079E-01 0.4651449E-01 -0.4755905E-01 -0.1044559E-02
73 -2.017414 1.244475 2.340945 0.5013645E-01 0.1312198E+00 0.1036982E+00 0.3579890E+01 0.4766341E-02 0.4144299E-01 -0.5008103E-01 -0.8638038E-02
74 -0.547367 -3.295627 -1.891093 0.1915801E+00 0.7490709E+00 0.2029358E+01 0.5856988E+01 0.2941938E-02 0.3076493E+00 -0.4280308E+00 -0.1203816E+00
75 -0.585887 -3.185738 1.847451 0.1887460E+00 0.7507460E+00 0.1989442E+01 0.5700548E+01 0.5113032E-02 0.3034436E+00 -0.4192008E+00 -0.1157571E+00
76 -0.961168 -0.140903 -3.484307 0.2063632E+00 0.8013979E+00 0.2348306E+01 0.6196578E+01 0.1366940E-01 0.3404799E+00 -0.4806102E+00 -0.1401304E+00
77 -1.070284 -0.231125 -0.025640 0.2050348E+00 0.5941755E+00 0.1696320E+01 0.8268205E+01 0.2953411E-02 0.3037278E+00 -0.4589117E+00 -0.1551839E+00
78 -0.840809 -0.019176 3.423236 0.1301422E+00 0.4929796E+00 0.8511879E+00 0.4671763E+01 0.1008471E+00 0.1781251E+00 -0.2330053E+00 -0.5488021E-01
79 1.091156 -0.095113 -3.574235 0.9422070E-01 0.3749081E+00 0.4300541E+00 0.3585906E+01 0.1941341E-01 0.1185007E+00 -0.1432744E+00 -0.2477371E-01
80 -0.767636 3.567617 -0.820306 0.1124841E+00 0.4593564E+00 0.6794621E+00 0.3932017E+01 0.2708130E-01 0.1518176E+00 -0.1887961E+00 -0.3697851E-01
81 -0.826015 3.549838 0.805964 0.1411624E+00 0.5392598E+00 0.1020482E+01 0.4890430E+01 0.2944992E-01 0.1997605E+00 -0.2647060E+00 -0.6494552E-01
83 -0.776141 3.847850 2.314619 0.2133712E+00 0.7942220E+00 0.2447839E+01 0.6610449E+01 0.1435578E-01 0.3511272E+00 -0.5036988E+00 -0.1525717E+00
85 -0.686000 3.901985 -2.355509 0.1929453E+00 0.7377360E+00 0.2019869E+01 0.6017774E+01 0.9348094E-02 0.3079364E+00 -0.4314388E+00 -0.1235024E+00
89 1.766828 -0.669883 -1.664717 0.3217339E-01 0.1176801E+00 0.3086313E-01 0.1905774E+01 0.6226438E-01 0.2895801E-01 -0.2849599E-01 0.4620199E-03
90 1.783323 -0.690180 1.586414 0.3261821E-01 0.1301936E+00 0.3894805E-01 0.1762478E+01 0.8671033E-01 0.3125991E-01 -0.2997142E-01 0.1288491E-02
92 0.048705 0.848058 -3.317714 0.1399622E+00 0.5725854E+00 0.1067136E+01 0.4540712E+01 0.1114494E-01 0.2037620E+00 -0.2643776E+00 -0.6061561E-01
93 -0.073584 0.735648 -0.004752 0.1596092E+00 0.3749243E+00 0.8362308E+00 0.8631766E+01 0.3635278E-02 0.1973315E+00 -0.3009319E+00 -0.1036004E+00
95 1.506433 1.531821 2.143216 0.5883522E-02 0.2283322E-01 0.7528696E-03 0.5786842E+00 0.2286977E+01 0.4356088E-02 -0.3003871E-02 0.1352218E-02
97 0.458243 -1.916744 -1.638446 0.4134639E-01 0.1661648E+00 0.6990677E-01 0.2050234E+01 0.1263569E-01 0.4188900E-01 -0.4223680E-01 -0.3477952E-03
98 0.457037 -1.892225 1.613113 0.4298709E-01 0.1742124E+00 0.7760527E-01 0.2086561E+01 0.2382183E-01 0.4418142E-01 -0.4480975E-01 -0.6283316E-03
99 0.247032 -2.479389 2.836901 0.7849024E-01 0.3264464E+00 0.3147372E+00 0.3037344E+01 0.9475634E-02 0.9572149E-01 -0.1098314E+00 -0.1410989E-01
102 0.136200 -1.050937 3.685654 0.1726340E+00 0.6747386E+00 0.1610765E+01 0.5466234E+01 0.5889823E-01 0.2661347E+00 -0.3635848E+00 -0.9745007E-01
103 0.138223 0.908095 3.294118 0.1313558E+00 0.5437338E+00 0.9330522E+00 0.4301719E+01 0.1554115E-01 0.1880802E+00 -0.2402270E+00 -0.5214676E-01
104 -0.227326 2.324686 0.844374 0.4814074E-01 0.1812650E+00 0.8576122E-01 0.2421887E+01 0.1501829E-01 0.4850263E-01 -0.5168902E-01 -0.3186389E-02
105 -0.175363 2.376134 -2.421509 0.1200848E+00 0.5089936E+00 0.8135209E+00 0.3957134E+01 0.1526074E-01 0.1687554E+00 -0.2102625E+00 -0.4150703E-01
106 -0.218645 2.389729 2.366061 0.1304130E+00 0.5284009E+00 0.9079935E+00 0.4373719E+01 0.1440155E-01 0.1843617E+00 -0.2366232E+00 -0.5226147E-01
107 0.124119 -1.124840 -3.660137 0.1556453E+00 0.6041624E+00 0.1280687E+01 0.5136723E+01 0.4177815E-01 0.2300027E+00 -0.3089648E+00 -0.7896209E-01
109 0.254686 -0.425594 -2.506426 0.4575002E-01 0.1698424E+00 0.7499292E-01 0.2374393E+01 0.3116202E-01 0.4511008E-01 -0.4775958E-01 -0.2649491E-02
110 0.117654 -0.406354 -0.687405 0.1610390E+00 0.3734712E+00 0.8443102E+00 0.8795105E+01 0.5087952E-02 0.1991085E+00 -0.3048492E+00 -0.1057407E+00
111 0.125650 -0.400730 0.665346 0.1623608E+00 0.3803727E+00 0.8660989E+00 0.8753981E+01 0.3181571E-02 0.2021361E+00 -0.3091790E+00 -0.1070429E+00
116 0.407891 3.347278 1.520409 0.1243487E+00 0.5011722E+00 0.8009798E+00 0.4259527E+01 0.2482334E-01 0.1724769E+00 -0.2196607E+00 -0.4718384E-01
117 0.617144 -3.265314 -0.903893 0.1257874E+00 0.5324248E+00 0.8959272E+00 0.4087114E+01 0.2889325E-02 0.1794075E+00 -0.2257088E+00 -0.4630129E-01
118 0.736449 -3.996358 -2.308564 0.1834425E+00 0.6924655E+00 0.1797381E+01 0.5893614E+01 0.2004935E-01 0.2854578E+00 -0.3977992E+00 -0.1123414E+00
119 0.621620 -3.983311 2.305925 0.1814400E+00 0.6879065E+00 0.1762416E+01 0.5825127E+01 0.2409415E-01 0.2816154E+00 -0.3912541E+00 -0.1096387E+00
120 0.604596 -3.249819 0.891747 0.1293680E+00 0.5418052E+00 0.9444341E+00 0.4208703E+01 0.3675930E-02 0.1853132E+00 -0.2351752E+00 -0.4986195E-01
121 0.353274 -0.387434 2.502560 0.4271471E-01 0.1592370E+00 0.6358130E-01 0.2258733E+01 0.2890035E-01 0.4152592E-01 -0.4324258E-01 -0.1716662E-02
124 1.178099 -0.047661 3.615330 0.1615605E+00 0.6414858E+00 0.1412077E+01 0.5148154E+01 0.4644832E-01 0.2445171E+00 -0.3286628E+00 -0.8414568E-01
126 1.523190 -2.727106 -2.039391 0.6380759E-01 0.2677467E+00 0.1984753E+00 0.2622263E+01 0.1393140E-01 0.7387871E-01 -0.8082074E-01 -0.6942033E-02
127 0.325350 -2.537301 -2.837259 0.9799325E-01 0.4036227E+00 0.5086862E+00 0.3556023E+01 0.1708937E-01 0.1270743E+00 -0.1532428E+00 -0.2616859E-01
128 1.460191 -2.744082 2.069262 0.8104138E-01 0.3379515E+00 0.3323773E+00 0.3094593E+01 0.1087989E-01 0.9990117E-01 -0.1153145E+00 -0.1541330E-01
133 1.280303 2.078646 0.019583 0.3527733E-01 0.1424447E+00 0.4783945E-01 0.1835663E+01 0.1916766E-01 0.3463581E-01 -0.3366044E-01 0.9753707E-03
134 1.498442 1.449210 -2.166150 0.5304874E-02 0.2078669E-01 0.5801866E-03 0.5349168E+00 0.9254204E+01 0.3927746E-02 -0.2658820E-02 0.1268926E-02
135 1.839120 3.119635 0.738627 0.1231079E+00 0.4977538E+00 0.8181270E+00 0.4217696E+01 0.1364676E-01 0.1704329E+00 -0.2164273E+00 -0.4599445E-01
138 1.890475 3.123013 -0.717402 0.1122591E+00 0.4624696E+00 0.6780467E+00 0.3892537E+01 0.3836708E-02 0.1520858E+00 -0.1885541E+00 -0.3646836E-01
139 2.715267 -1.599702 2.047386 0.1515243E+00 0.6038432E+00 0.1252212E+01 0.4914652E+01 0.2742786E-01 0.2242938E+00 -0.2976269E+00 -0.7333304E-01
140 2.760073 -1.540168 -2.053196 0.1797897E+00 0.6932415E+00 0.1739963E+01 0.5692941E+01 0.2919226E-01 0.2799812E+00 -0.3866520E+00 -0.1066708E+00
141 2.692093 1.882350 -0.680847 0.1217130E+00 0.5193515E+00 0.8450839E+00 0.3966250E+01 0.1564562E-01 0.1723868E+00 -0.2149358E+00 -0.4254895E-01
142 2.701939 1.903052 0.749677 0.1399102E+00 0.5896363E+00 0.1124289E+01 0.4406676E+01 0.1447631E-01 0.2065367E+00 -0.2656644E+00 -0.5912765E-01
143 3.256958 3.182299 0.043828 0.1904982E+00 0.7211815E+00 0.1948954E+01 0.6026336E+01 0.4616989E-02 0.3012837E+00 -0.4222719E+00 -0.1209883E+00
144 2.967258 0.379672 -1.612608 0.1387520E+00 0.5728553E+00 0.1050625E+01 0.4473359E+01 0.1425711E-01 0.2022504E+00 -0.2612869E+00 -0.5903653E-01
145 3.226812 -0.794434 -0.945386 0.1330362E+00 0.5456831E+00 0.9575828E+00 0.4378135E+01 0.1770370E-01 0.1904920E+00 -0.2445631E+00 -0.5407118E-01
146 2.987299 0.371825 1.595397 0.1177900E+00 0.5026377E+00 0.7823878E+00 0.3880358E+01 0.2281088E-01 0.1650402E+00 -0.2044210E+00 -0.3938079E-01
147 -1.901020 0.589696 2.730829 0.3063174E+00 -0.1489740E+01 0.5091196E+01 -0.6438561E+01 0.6565863E-02 0.1513676E+00 -0.6751702E+00 -0.5238026E+00
148 0.086805 0.132695 4.640784 0.2176870E+00 0.8055324E+00 0.2543416E+01 0.6738829E+01 0.2784376E-02 0.3604365E+00 -0.5194898E+00 -0.1590533E+00
149 2.527980 -0.334006 2.747227 0.9811993E-01 0.4089040E+00 0.5169895E+00 0.3517660E+01 0.2871074E-02 0.1280834E+00 -0.1539408E+00 -0.2585739E-01
150 2.524453 -0.315831 -2.771828 0.1602148E+00 0.6250258E+00 0.1371470E+01 0.5210585E+01 0.3897719E-01 0.2398689E+00 -0.3234813E+00 -0.8361243E-01
151 3.947146 -0.604966 -2.299747 0.2145553E+00 0.7815072E+00 0.2431737E+01 0.6780246E+01 0.3625878E-02 0.3510350E+00 -0.5066932E+00 -0.1556582E+00
152 3.236356 -0.823236 0.832379 0.1297041E+00 0.5537959E+00 0.9707232E+00 0.4135418E+01 0.1865098E-01 0.1877234E+00 -0.2369978E+00 -0.4927441E-01
153 3.975076 -0.696441 2.214249 0.1904468E+00 0.7194660E+00 0.1944669E+01 0.6037987E+01 0.6989232E-02 0.3009163E+00 -0.4219661E+00 -0.1210498E+00
154 -2.193738 1.491288 -2.097200 0.3229952E+00 -0.1599315E+01 0.5664645E+01 -0.6551478E+01 0.3208956E-02 0.1700257E+00 -0.7398802E+00 -0.5698545E+00
155 0.003519 0.043298 -4.632946 0.2122281E+00 0.7872681E+00 0.2412794E+01 0.6609399E+01 0.9036190E-02 0.3480184E+00 -0.4992197E+00 -0.1512014E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.288607 1.201567 -2.684920 0.1262503E-01 0.5584097E-01 0.2374229E-02 0.8447229E+00 -0.1395793E+01 0.1127225E-01 -0.8584260E-02 0.2687992E-02
50 -1.273410 -0.104501 1.620468 0.6244947E-02 0.2277828E-01 0.5348309E-03 0.6406786E+00 -0.1994009E+01 0.4404444E-02 -0.3114319E-02 0.1290125E-02
52 -1.816061 0.485662 1.428312 0.5950390E-02 0.2127581E-01 0.4441190E-03 0.6328528E+00 -0.1806059E+01 0.4106988E-02 -0.2895023E-02 0.1211965E-02
55 1.397687 0.714859 0.861139 0.6371434E-02 0.2394792E-01 0.4192263E-03 0.6300970E+00 -0.1355394E+01 0.4620049E-02 -0.3253119E-02 0.1366930E-02
59 0.081005 0.918423 -1.579927 0.7841395E-02 0.3026293E-01 0.6948012E-03 0.7047326E+00 -0.1389952E+01 0.5932458E-02 -0.4299184E-02 0.1633275E-02
60 -1.350145 -0.191239 -1.709130 0.5899175E-02 0.2085352E-01 0.4642367E-03 0.6364329E+00 -0.2152658E+01 0.4028581E-02 -0.2843782E-02 0.1184799E-02
61 1.685381 -0.714640 -0.027359 0.5699487E-02 0.2114379E-01 0.3309275E-03 0.5926840E+00 -0.1367511E+01 0.4046115E-02 -0.2806282E-02 0.1239833E-02
63 -1.828320 0.223563 -1.647893 0.5763059E-02 0.1941909E-01 0.3718768E-03 0.6573643E+00 -0.1811584E+01 0.3768407E-02 -0.2682042E-02 0.1086365E-02
64 -1.405623 1.135908 -0.928607 0.6609586E-02 0.2361498E-01 0.5126602E-03 0.6792808E+00 -0.1646129E+01 0.4604213E-02 -0.3304681E-02 0.1299531E-02
65 -1.501118 1.059767 0.873540 0.6914894E-02 0.2477798E-01 0.6652112E-03 0.6980017E+00 -0.2185751E+01 0.4850291E-02 -0.3506087E-02 0.1344204E-02
66 -1.197694 1.360405 2.618964 0.1599765E-01 0.7422505E-01 0.4552002E-02 0.9429523E+00 -0.1487912E+01 0.1528712E-01 -0.1201798E-01 0.3269142E-02
68 3.056456 0.516707 0.021273 0.1150247E-01 0.5287899E-01 0.1865469E-02 0.7638037E+00 -0.1248526E+01 0.1049605E-01 -0.7772346E-02 0.2723700E-02
70 0.967606 2.510483 0.529306 0.2396896E-01 0.8824750E-01 0.9795492E-02 0.1555939E+01 -0.2744467E+01 0.2042907E-01 -0.1879627E-01 0.1632802E-02
71 0.452151 -1.789344 -0.012946 0.8020126E-02 0.2997785E-01 0.7200604E-03 0.7386659E+00 -0.1448066E+01 0.5918958E-02 -0.4343455E-02 0.1575503E-02
82 0.970039 2.526291 -0.555868 0.2255619E-01 0.7890764E-01 0.8043933E-02 0.1572548E+01 -0.2956564E+01 0.1832152E-01 -0.1691614E-01 0.1405386E-02
84 -0.428528 2.768719 -0.229773 0.2606256E-01 0.9773262E-01 0.1255103E-01 0.1615358E+01 -0.3149028E+01 0.2286682E-01 -0.2130048E-01 0.1566336E-02
91 1.288107 -1.778119 1.781505 0.2323212E-01 0.8371683E-01 0.9234540E-02 0.1556975E+01 -0.3191290E+01 0.1938385E-01 -0.1783849E-01 0.1545360E-02
94 0.118218 0.912513 1.573847 0.7868600E-02 0.3120243E-01 0.7259785E-03 0.6874701E+00 -0.1372487E+01 0.6094186E-02 -0.4387764E-02 0.1706422E-02
96 1.513843 1.378235 -2.212383 0.5303423E-02 0.2103814E-01 0.5579591E-03 0.5282825E+00 -0.8342402E+01 0.3969444E-02 -0.2679352E-02 0.1290092E-02
100 0.375048 -1.664434 -2.346782 0.2521470E-01 0.9435217E-01 0.1065862E-01 0.1583498E+01 -0.2359905E+01 0.2195063E-01 -0.2031322E-01 0.1637411E-02
101 0.339983 -1.629845 2.361973 0.2344878E-01 0.8716045E-01 0.8728997E-02 0.1518778E+01 -0.2174667E+01 0.2004247E-01 -0.1829482E-01 0.1747648E-02
108 2.079789 -2.158582 -0.044224 0.3723762E-02 0.1408461E-01 0.2228899E-03 0.4376950E+00 -0.2887974E+01 0.2604300E-02 -0.1687448E-02 0.9168525E-03
112 1.459022 1.658746 -2.040692 0.5280636E-02 0.2060487E-01 0.5027978E-03 0.5355341E+00 -0.3560171E+01 0.3893920E-02 -0.2636623E-02 0.1257297E-02
113 1.463117 1.755090 2.011628 0.5822162E-02 0.2308859E-01 0.5960841E-03 0.5623709E+00 -0.2536694E+01 0.4389113E-02 -0.3006079E-02 0.1383035E-02
114 1.556858 1.300086 2.293849 0.5809036E-02 0.2339723E-01 0.6030888E-03 0.5528688E+00 -0.2403331E+01 0.4438522E-02 -0.3027736E-02 0.1410786E-02
115 0.510527 3.454673 -0.031613 0.1142126E-01 0.4731135E-01 0.1231933E-02 0.8436676E+00 -0.1092221E+01 0.9548352E-02 -0.7268867E-02 0.2279485E-02
122 1.308935 -0.410408 -2.429253 0.2287470E-01 0.8860512E-01 0.1109633E-01 0.1433551E+01 -0.5487038E+01 0.2006002E-01 -0.1796876E-01 0.2091261E-02
123 1.382554 0.694638 -0.854740 0.6382930E-02 0.2437006E-01 0.4404882E-03 0.6210454E+00 -0.1369385E+01 0.4692298E-02 -0.3292081E-02 0.1400217E-02
129 1.292029 -1.823414 -1.783395 0.2126591E-01 0.7732687E-01 0.6924593E-02 0.1454641E+01 -0.2225394E+01 0.1757460E-01 -0.1581748E-01 0.1757120E-02
130 1.556670 -0.453974 2.278293 0.2078650E-01 0.7449359E-01 0.6292474E-02 0.1453661E+01 -0.2160408E+01 0.1692762E-01 -0.1523183E-01 0.1695781E-02
131 1.507847 -1.475599 -2.966140 0.1132692E-01 0.5132724E-01 0.1645901E-02 0.7669821E+00 -0.1201168E+01 0.1019484E-01 -0.7557860E-02 0.2636975E-02
137 1.437975 -1.439945 2.960673 0.1120320E-01 0.4768300E-01 0.1403458E-02 0.8106249E+00 -0.1184205E+01 0.9557709E-02 -0.7194669E-02 0.2363040E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 1.670208 -1.715748 -0.034605 0.3287291E-02 0.1294584E-01 0.7943872E-04 0.3868533E+00 -0.9801041E-01 0.2366313E-02 -0.1496165E-02 0.8701476E-03
67 -1.014159 0.691959 -1.682426 0.4348552E-02 0.1586682E-01 0.1077009E-03 0.5031503E+00 -0.4613347E+00 0.2977111E-02 -0.1987518E-02 0.9895934E-03
69 1.787700 0.244148 -0.003010 0.3656778E-02 0.1356171E-01 0.6784932E-04 0.4410248E+00 -0.1384262E+00 0.2509496E-02 -0.1628564E-02 0.8809321E-03
86 -0.932760 0.724389 1.623580 0.4596299E-02 0.1770923E-01 0.1405464E-03 0.4944178E+00 -0.4046159E+00 0.3316361E-02 -0.2205415E-02 0.1110946E-02
87 1.114716 1.090127 1.583786 0.4194657E-02 0.1689174E-01 0.1111025E-03 0.4450746E+00 -0.2463780E+00 0.3128544E-02 -0.2034152E-02 0.1094392E-02
88 0.491890 3.318333 -0.032157 0.1139400E-01 0.4676860E-01 0.9823819E-03 0.8500657E+00 -0.8718853E+00 0.9451282E-02 -0.7210415E-02 0.2240867E-02
125 1.110860 1.094140 -1.610604 0.4027245E-02 0.1624282E-01 0.1074147E-03 0.4324792E+00 -0.2172006E+00 0.2999831E-02 -0.1938958E-02 0.1060873E-02
132 1.361239 -1.371002 -2.719470 0.1102483E-01 0.4936344E-01 0.1011703E-02 0.7623618E+00 -0.5826184E+00 0.9795273E-02 -0.7249687E-02 0.2545587E-02
136 1.333945 -1.354406 2.755160 0.1104904E-01 0.4631961E-01 0.9400431E-03 0.8154348E+00 -0.6599506E+00 0.9293712E-02 -0.7007520E-02 0.2286192E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 97 1 13 2.443886 2.446092 31
2 117 1 24 1.979394 1.979559 26
3 74 1 26 1.828438 1.828453 26
4 126 1 33 2.261477 2.261720 27
5 127 1 39 2.085685 2.085909 27
6 118 1 41 1.846867 1.846876 23
7 155 2 5 1.790362 1.790380 23
8 104 3 15 2.394610 2.396247 27
9 58 3 23 1.820558 1.820765 25
10 106 3 25 1.972678 1.973047 26
11 81 3 34 1.951135 1.951539 26
12 116 3 40 2.001579 2.001980 26
13 83 3 43 1.788202 1.788217 26
14 90 4 16 2.544359 2.546374 32
15 152 4 22 1.966690 1.966999 24
16 146 4 27 2.009224 2.009400 25
17 139 4 35 1.921124 1.921389 26
18 149 4 38 2.083588 2.083788 25
19 153 4 44 1.831662 1.831665 23
20 109 5 13 2.416091 2.417749 27
21 92 5 18 1.944767 1.945067 27
22 76 5 28 1.801021 1.801100 27
23 79 5 29 2.111899 2.112283 29
24 107 5 39 1.911335 1.911762 24
25 143 6 8 1.831570 1.831572 24
26 133 6 15 2.510100 2.511996 30
27 141 6 20 1.993365 1.993658 27
28 142 6 27 1.941385 1.941587 25
29 138 6 31 2.035572 2.035785 27
30 135 6 40 1.999922 2.000164 27
31 148 7 9 1.780332 1.780334 21
32 121 7 16 2.444573 2.446365 33
33 78 7 19 1.989872 1.990654 28
34 103 7 25 1.968276 1.968874 26
35 102 7 32 1.869818 1.870176 24
36 124 7 38 1.894798 1.895169 29
37 98 10 16 2.427385 2.429355 30
38 75 10 17 1.833911 1.833950 25
39 120 10 24 1.968788 1.968937 26
40 99 10 32 2.171285 2.171584 26
41 128 10 35 2.169705 2.169974 28
42 119 10 37 1.850974 1.850983 23
43 89 11 13 2.566302 2.567778 32
44 144 11 20 1.948640 1.949030 25
45 145 11 22 1.964697 1.965021 25
46 150 11 29 1.899520 1.899914 24
47 140 11 33 1.856323 1.856647 25
48 151 11 42 1.786283 1.786292 24
49 72 12 15 2.414548 2.416443 31
50 105 12 18 1.997940 1.998279 27
51 56 12 21 2.047363 2.047835 29
52 85 12 30 1.826605 1.826609 26
53 54 12 31 1.962371 1.962584 27
54 80 12 34 2.033017 2.033242 26
55 110 13 36 1.764726 1.764744 23
56 49 14 19 3.270538 3.318465 35
57 51 14 21 3.191202 3.269827 35
58 47 14 23 3.187687 3.215934 35
59 53 14 28 3.286855 3.316614 35
60 77 14 36 1.651402 1.651409 24
61 93 15 36 1.767000 1.767011 25
62 111 16 36 1.760363 1.760395 24
63 134 18 20 3.303372 3.304259 35
64 147 19 45 1.010303 1.010368 18
65 154 21 46 0.992130 0.992173 18
66 73 23 45 1.664839 1.666444 24
67 95 25 27 3.245337 3.246676 35
68 62 28 46 1.887497 1.894180 28

Timing

Factor
Cpu 169262.98
System 352.04
Elapsed 170691.64


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