GENERAL INFO

Title: /PTaW P01Ta02W10O40-2H-iso-32659200
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116068
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O40PTa2W10
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 0.35
System 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.04
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -420.7132 eV
Kinetic Energy 412.8906 eV
Coulomb (Steric+OrbInt) Energy -48.7119 eV
XC Energy -404.4023 eV
Solvation -11.4684 eV
Total Bonding Energy -472.4052 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000065193
Orthogonalized Fragments: 0.00049804916756
SCF: 0.00036057893343

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
-3.97379137 2.67355448 2.24477892 5.28941809

Quadrupole moment

XX YY ZZ XY XZ YZ
25.69330000 -67.69852020 19.42150104 20.27729114 -16.03965285 -45.97059114

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.331707 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.729 41.967 232.249 323.944
Internal Energy (kcal.mol-1): 0.889 0.889 138.013 139.791
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 224.467 230.429
G (kJ.mol-1 // kcal.mol-1) -45396.9 // -10850.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.057533 -2.513011 2.624585
W 0.169192 2.502353 -2.584748
W -0.092355 2.574064 2.555245
W 2.513459 -2.520317 0.155187
W 2.573316 2.540358 -0.103097
W -2.488360 2.503050 0.064002
W -2.545752 -2.567138 -0.082654
W -2.504390 -0.171530 -2.578113
W -2.575521 0.115282 2.557099
W 2.530293 -0.056794 2.614718
Ta -0.061473 -2.620254 -2.578506
Ta 2.614133 0.045191 -2.585170
O 0.893166 -0.888491 0.894368
O -0.895464 -0.904995 -0.909055
O 0.908546 0.893893 -0.914859
O -0.908088 0.916852 0.869289
O -3.007995 -1.131346 1.190583
O 3.075963 -1.238589 -1.045914
O -2.978313 1.162093 -1.124220
O 3.000834 1.190440 1.236566
O 1.255843 -1.270007 -3.052849
O 1.149564 1.214136 3.089255
O -1.150000 1.142169 -2.994487
O -1.200217 -1.124019 3.086110
O -1.143870 2.982453 -1.141441
O -1.195339 -2.995223 1.251296
O 1.137673 3.004037 1.173516
O 1.231775 -3.084911 -1.038981
O 3.332848 -1.484552 1.585359
O -3.388994 -1.475401 -1.458819
O 3.428621 1.524945 -1.422881
O -3.371877 1.527624 1.474379
O 1.440929 -1.427165 3.446732
O 1.529852 1.529750 -3.435597
O -1.513576 1.532602 3.367588
O -1.547453 -1.538501 -3.430724
O -1.536612 -3.424691 -1.407161
O -1.519127 3.376542 1.458533
O 1.476746 -3.326199 1.595362
O 1.488572 3.386084 -1.478791
O -0.223956 -3.703239 3.838089
O 0.218302 -3.919882 -3.733103
O -0.194487 3.734445 -3.735699
O 0.163644 3.814789 3.724039
O 3.824018 -3.835338 -0.001137
O 3.728650 3.778210 0.231043
O -3.775190 3.813270 -0.247549
O -3.786353 -3.719428 0.251736
O -3.746083 0.198808 -3.716100
O -3.802360 -0.141165 3.741251
O 3.731471 0.223802 3.816953
O 3.905291 -0.239793 -3.748491
P -0.000643 0.004982 -0.027550
H -4.284396 3.846238 -1.085665
H 4.058006 -4.228281 -0.869221

Total CPs

Type CP Number
3,-3 55
3,+1 38
3,-1 78
3,+3 14

CP type: (3,-3) Atom

CP # x y z rho
1 0.057533 -2.513011 2.624585 0.4361414E+07
2 0.169192 2.502353 -2.584748 0.4361414E+07
3 -0.092355 2.574064 2.555245 0.4361414E+07
4 2.513459 -2.520317 0.155187 0.4361414E+07
5 2.573316 2.540358 -0.103097 0.4361414E+07
6 -2.488360 2.503050 0.064002 0.4361414E+07
7 -2.545752 -2.567138 -0.082654 0.4361414E+07
8 -2.504390 -0.171530 -2.578113 0.4361414E+07
9 -2.575521 0.115282 2.557099 0.4361414E+07
10 2.530293 -0.056794 2.614718 0.4361414E+07
11 -0.061473 -2.620254 -2.578506 0.3882646E+07
12 2.614133 0.045191 -2.585170 0.3882646E+07
13 0.893166 -0.888491 0.894368 0.3187914E+03
14 -0.895464 -0.904995 -0.909055 0.3187789E+03
15 0.908546 0.893893 -0.914859 0.3187786E+03
16 -0.908088 0.916852 0.869289 0.3187794E+03
17 -3.007995 -1.131346 1.190583 0.3188805E+03
18 3.075963 -1.238589 -1.045914 0.3189434E+03
19 -2.978313 1.162093 -1.124220 0.3189588E+03
20 3.000834 1.190440 1.236566 0.3188643E+03
21 1.255843 -1.270007 -3.052849 0.3188301E+03
22 1.149564 1.214136 3.089255 0.3188737E+03
23 -1.150000 1.142169 -2.994487 0.3188552E+03
24 -1.200217 -1.124019 3.086110 0.3188728E+03
25 -1.143870 2.982453 -1.141441 0.3189336E+03
26 -1.195339 -2.995223 1.251296 0.3188635E+03
27 1.137673 3.004037 1.173516 0.3188817E+03
28 1.231775 -3.084911 -1.038981 0.3189539E+03
29 3.332848 -1.484552 1.585359 0.3189853E+03
30 -3.388994 -1.475401 -1.458819 0.3189543E+03
31 3.428621 1.524945 -1.422881 0.3189652E+03
32 -3.371877 1.527624 1.474379 0.3189861E+03
33 1.440929 -1.427165 3.446732 0.3189575E+03
34 1.529852 1.529750 -3.435597 0.3189560E+03
35 -1.513576 1.532602 3.367588 0.3189611E+03
36 -1.547453 -1.538501 -3.430724 0.3189571E+03
37 -1.536612 -3.424691 -1.407161 0.3189637E+03
38 -1.519127 3.376542 1.458533 0.3189981E+03
39 1.476746 -3.326199 1.595362 0.3189831E+03
40 1.488572 3.386084 -1.478791 0.3189546E+03
41 -0.223956 -3.703239 3.838089 0.3194040E+03
42 0.218302 -3.919882 -3.733103 0.3192377E+03
43 -0.194487 3.734445 -3.735699 0.3193960E+03
44 0.163644 3.814789 3.724039 0.3194005E+03
45 3.824018 -3.835338 -0.001137 0.3186915E+03
46 3.728650 3.778210 0.231043 0.3193844E+03
47 -3.775190 3.813270 -0.247549 0.3186941E+03
48 -3.786353 -3.719428 0.251736 0.3193848E+03
49 -3.746083 0.198808 -3.716100 0.3193995E+03
50 -3.802360 -0.141165 3.741251 0.3193966E+03
51 3.731471 0.223802 3.816953 0.3194066E+03
52 3.905291 -0.239793 -3.748491 0.3192354E+03
53 -0.000643 0.004982 -0.027550 0.2439511E+04
54 -4.284396 3.846238 -1.085665 0.4459925E+00
55 4.058006 -4.228281 -0.869221 0.4465545E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.971511 -2.024948 -1.981966 0.1200719E-01 0.5364190E-01 0.1719932E-02 0.8088066E+00 -0.1167288E+01 0.1074806E-01 -0.8085652E-02 0.2662412E-02
57 -1.771167 -1.724676 1.815125 0.1251163E-01 0.6318513E-01 0.2660920E-02 0.7353959E+00 -0.1251420E+01 0.1246694E-01 -0.9137601E-02 0.3329340E-02
61 -1.685130 -0.532625 0.523222 0.8651747E-02 0.3609339E-01 0.1043328E-02 0.6961324E+00 -0.1449927E+01 0.7062472E-02 -0.5101597E-02 0.1960875E-02
62 -0.565373 -1.678272 0.558148 0.8244936E-02 0.3401405E-01 0.9203972E-03 0.6817111E+00 -0.1442156E+01 0.6635164E-02 -0.4766817E-02 0.1868347E-02
65 -0.123481 -2.949406 -0.054644 0.4631759E-02 0.1903543E-01 0.3973370E-03 0.4659011E+00 -0.2467356E+01 0.3542098E-02 -0.2325338E-02 0.1216760E-02
66 -2.915851 -0.146302 -0.133616 0.5282156E-02 0.2223851E-01 0.5340126E-03 0.4964318E+00 -0.2321380E+01 0.4166414E-02 -0.2773201E-02 0.1393213E-02
69 -0.965466 -2.135142 -1.383177 0.2276931E-01 0.8621951E-01 0.8853988E-02 0.1461921E+01 -0.2392940E+01 0.1962184E-01 -0.1768880E-01 0.1933037E-02
74 0.514582 -1.722715 -0.567243 0.8166157E-02 0.3388468E-01 0.9213084E-03 0.6734510E+00 -0.1450547E+01 0.6598267E-02 -0.4725363E-02 0.1872904E-02
76 2.026553 1.961095 -1.994280 0.1200630E-01 0.5366119E-01 0.1718687E-02 0.8084158E+00 -0.1165888E+01 0.1075105E-01 -0.8086811E-02 0.2664243E-02
77 0.165877 2.912827 -0.154915 0.5381418E-02 0.2263697E-01 0.5513937E-03 0.5030635E+00 -0.2294929E+01 0.4247321E-02 -0.2835400E-02 0.1411921E-02
79 0.540293 1.683890 0.513124 0.8794572E-02 0.3681311E-01 0.1087211E-02 0.7014044E+00 -0.1451875E+01 0.7211388E-02 -0.5219499E-02 0.1991889E-02
81 1.736640 1.772376 1.805345 0.1251239E-01 0.6315332E-01 0.2660019E-02 0.7358413E+00 -0.1253108E+01 0.1246184E-01 -0.9135345E-02 0.3326492E-02
83 1.265944 2.105838 -1.110939 0.2562687E-01 0.1026503E+00 0.1475299E-01 0.1495359E+01 -0.5277237E+01 0.2350418E-01 -0.2134579E-01 0.2158398E-02
90 0.535969 0.566005 1.706614 0.7674977E-02 0.3124316E-01 0.7550530E-03 0.6586479E+00 -0.1410979E+01 0.6064620E-02 -0.4318450E-02 0.1746170E-02
91 -2.004517 2.017747 1.996579 0.1306503E-01 0.6320267E-01 0.2401263E-02 0.7901846E+00 -0.1169643E+01 0.1261468E-01 -0.9428703E-02 0.3185982E-02
92 -1.726080 1.727141 -1.748801 0.1264453E-01 0.6388476E-01 0.2748130E-02 0.7402646E+00 -0.1268665E+01 0.1261794E-01 -0.9264699E-02 0.3353245E-02
94 -2.104857 1.034328 1.328736 0.2574988E-01 0.1007275E+00 0.1294206E-01 0.1536115E+01 -0.2952872E+01 0.2323496E-01 -0.2128805E-01 0.1946914E-02
95 -0.502621 1.668010 -0.573091 0.9408703E-02 0.4028963E-01 0.1288309E-02 0.7171931E+00 -0.1439167E+01 0.7918916E-02 -0.5765424E-02 0.2153492E-02
98 -1.666894 0.507654 -0.572601 0.9342240E-02 0.4020889E-01 0.1283736E-02 0.7101925E+00 -0.1439331E+01 0.7891317E-02 -0.5730412E-02 0.2160905E-02
100 -1.011254 2.113702 1.337599 0.2570592E-01 0.1007229E+00 0.1262642E-01 0.1531818E+01 -0.2718859E+01 0.2321586E-01 -0.2125099E-01 0.1964861E-02
105 -0.982799 -1.422003 -2.130319 0.2235026E-01 0.8451771E-01 0.8296591E-02 0.1445893E+01 -0.2271345E+01 0.1917810E-01 -0.1722678E-01 0.1951326E-02
107 1.146905 -1.145214 2.140179 0.2354869E-01 0.9350247E-01 0.1250360E-01 0.1425831E+01 -0.6714711E+01 0.2113869E-01 -0.1890176E-01 0.2236926E-02
108 0.061755 -0.041875 -2.893283 0.4476229E-02 0.1750567E-01 0.3715222E-03 0.4785803E+00 -0.7146697E+01 0.3266690E-02 -0.2156962E-02 0.1109728E-02
109 -0.555402 -0.520164 1.705459 0.7786170E-02 0.3182960E-01 0.7865004E-03 0.6621990E+00 -0.1414901E+01 0.6183163E-02 -0.4408927E-02 0.1774236E-02
111 0.585243 -0.588108 -1.708179 0.7872963E-02 0.3112857E-01 0.7845312E-03 0.6897382E+00 -0.1462179E+01 0.6082703E-02 -0.4383262E-02 0.1699441E-02
112 -0.029511 0.048776 2.985628 0.4942212E-02 0.2017776E-01 0.5142280E-03 0.4897140E+00 -0.9903877E+01 0.3774682E-02 -0.2504924E-02 0.1269758E-02
115 1.682975 0.565074 0.549320 0.8319923E-02 0.3441695E-01 0.9433401E-03 0.6839740E+00 -0.1443343E+01 0.6717004E-02 -0.4829771E-02 0.1887233E-02
116 -1.209919 1.188086 2.090894 0.2434505E-01 0.9769468E-01 0.1377449E-01 0.1442426E+01 -0.7736391E+01 0.2215400E-01 -0.1988433E-01 0.2269669E-02
117 -0.525619 0.526902 -1.681906 0.9273038E-02 0.3907260E-01 0.1232507E-02 0.7218455E+00 -0.1459050E+01 0.7687282E-02 -0.5606414E-02 0.2080867E-02
123 2.137437 0.956346 -1.394350 0.2276907E-01 0.8626935E-01 0.8814084E-02 0.1461051E+01 -0.2361917E+01 0.1963005E-01 -0.1769277E-01 0.1937282E-02
124 1.006941 -2.068168 1.383040 0.2560572E-01 0.1015231E+00 0.1366130E-01 0.1509883E+01 -0.3529519E+01 0.2330751E-01 -0.2123425E-01 0.2073258E-02
129 -2.107107 -1.275871 -1.080383 0.2567078E-01 0.1026359E+00 0.1465401E-01 0.1499843E+01 -0.4965702E+01 0.2352006E-01 -0.2138113E-01 0.2138921E-02
142 1.422277 0.969999 -2.135449 0.2250603E-01 0.8535342E-01 0.8484785E-02 0.1448406E+01 -0.2284714E+01 0.1937667E-01 -0.1741499E-01 0.1961685E-02
143 2.947788 0.120998 -0.068007 0.4676238E-02 0.1919356E-01 0.4036573E-03 0.4694817E+00 -0.2460125E+01 0.3574385E-02 -0.2350382E-02 0.1224004E-02
157 1.806183 -1.817908 -1.717427 0.1149601E-01 0.5460749E-01 0.2022170E-02 0.7389347E+00 -0.1277366E+01 0.1078256E-01 -0.7913239E-02 0.2869317E-02
158 1.969333 -1.964060 2.100017 0.1299844E-01 0.6325631E-01 0.2430546E-02 0.7828191E+00 -0.1174119E+01 0.1260598E-01 -0.9397880E-02 0.3208099E-02
160 2.075561 -1.007360 1.378872 0.2549990E-01 0.1010633E+00 0.1347419E-01 0.1506319E+01 -0.3450309E+01 0.2318695E-01 -0.2110807E-01 0.2078876E-02
162 1.719368 -0.517745 -0.568983 0.8248710E-02 0.3421521E-01 0.9397373E-03 0.6782201E+00 -0.1451169E+01 0.6669428E-02 -0.4785054E-02 0.1884374E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -3.217777 -3.191408 0.097985 0.2518244E+00 0.9033309E+00 0.3383769E+01 0.7660599E+01 0.3955303E-02 0.4388908E+00 -0.6519488E+00 -0.2130581E+00
60 -1.995208 -3.009868 -0.791096 0.1704242E+00 0.6738169E+00 0.1587383E+01 0.5357432E+01 0.3248287E-01 0.2627165E+00 -0.3569788E+00 -0.9426227E-01
63 -2.775248 -1.800703 0.592630 0.1280175E+00 0.5436784E+00 0.9148222E+00 0.4121481E+01 0.1395592E-01 0.1839781E+00 -0.2320366E+00 -0.4805849E-01
67 -1.824194 -2.777977 0.626621 0.1374835E+00 0.5763276E+00 0.1057661E+01 0.4378863E+01 0.1343008E-01 0.2012071E+00 -0.2583323E+00 -0.5712518E-01
70 0.089119 -3.320824 -3.201195 0.2304116E+00 0.8398334E+00 0.2822106E+01 0.7105489E+01 0.6051289E-02 0.3886150E+00 -0.5672717E+00 -0.1786567E+00
71 -0.094691 -3.157978 3.282202 0.2537649E+00 0.9070965E+00 0.3435417E+01 0.7727022E+01 0.1243838E-02 0.4432309E+00 -0.6596876E+00 -0.2164567E+00
72 -0.610285 -2.753195 1.888789 0.1465735E+00 0.6203423E+00 0.1220431E+01 0.4526273E+01 0.1232540E-01 0.2203837E+00 -0.2856817E+00 -0.6529808E-01
73 -0.467630 -1.723223 -1.706250 0.3323514E-01 0.1380830E+00 0.4287697E-01 0.1714492E+01 0.1961814E-01 0.3287808E-01 -0.3123543E-01 0.1642657E-02
75 -0.612241 -1.769516 2.853644 0.1432226E+00 0.6039324E+00 0.1160755E+01 0.4473465E+01 0.7708142E-02 0.2132250E+00 -0.2754669E+00 -0.6224191E-01
80 1.704738 1.682264 -0.500637 0.3846774E-01 0.1531876E+00 0.5344711E-01 0.1971895E+01 0.2089650E-01 0.3811752E-01 -0.3793814E-01 0.1793882E-03
86 1.984270 2.971440 -0.833391 0.1413857E+00 0.5591101E+00 0.1061658E+01 0.4729242E+01 0.2793370E-01 0.2033586E+00 -0.2669398E+00 -0.6358112E-01
87 1.807074 2.770591 0.573875 0.1272554E+00 0.5398783E+00 0.9018364E+00 0.4109391E+01 0.1430476E-01 0.1824202E+00 -0.2298708E+00 -0.4745060E-01
88 0.870110 2.954165 -1.983251 0.1452303E+00 0.5739291E+00 0.1122988E+01 0.4817817E+01 0.3295643E-01 0.2108667E+00 -0.2782512E+00 -0.6738446E-01
89 0.812841 -2.930482 2.068063 0.1456574E+00 0.5849105E+00 0.1148912E+01 0.4750558E+01 0.4551928E-01 0.2132622E+00 -0.2802968E+00 -0.6703460E-01
93 -2.731632 1.778246 -0.572083 0.1730525E+00 0.7307931E+00 0.1739716E+01 0.5067362E+01 0.1906849E-01 0.2760986E+00 -0.3694989E+00 -0.9340030E-01
97 -2.938362 1.969782 0.816351 0.1481416E+00 0.5866709E+00 0.1166212E+01 0.4871695E+01 0.2362116E-01 0.2168652E+00 -0.2870627E+00 -0.7019750E-01
99 -1.668254 1.682169 0.458296 0.4802105E-01 0.1913393E+00 0.8876998E-01 0.2284871E+01 0.9367332E-02 0.5010596E-01 -0.5237709E-01 -0.2271125E-02
102 -1.762941 2.740924 -0.580922 0.1685600E+00 0.7060340E+00 0.1628658E+01 0.5020095E+01 0.1797803E-01 0.2653539E+00 -0.3541993E+00 -0.8884541E-01
103 -1.957840 2.947931 0.809183 0.1551687E+00 0.6194276E+00 0.1298448E+01 0.4984588E+01 0.2137548E-01 0.2318876E+00 -0.3089183E+00 -0.7703068E-01
104 -0.846717 -2.039165 -3.013967 0.1129356E+00 0.4703600E+00 0.7043491E+00 0.3865754E+01 0.1277011E-01 0.1541557E+00 -0.1907213E+00 -0.3656567E-01
106 -1.685830 -1.700123 -0.488169 0.3799380E-01 0.1509966E+00 0.5171351E-01 0.1959600E+01 0.2086719E-01 0.3749497E-01 -0.3724079E-01 0.2541806E-03
113 -0.364482 -0.362334 -0.384753 0.2049510E+00 0.7514603E+00 0.2454038E+01 0.6533168E+01 0.6428228E-02 0.3298024E+00 -0.4717397E+00 -0.1419373E+00
114 0.366444 0.366553 -0.386975 0.2051867E+00 0.7541067E+00 0.2465569E+01 0.6522724E+01 0.6345731E-02 0.3306357E+00 -0.4727447E+00 -0.1421090E+00
118 0.896671 1.971385 -3.023615 0.1686181E+00 0.6666205E+00 0.1549512E+01 0.5319958E+01 0.3692993E-01 0.2588698E+00 -0.3510844E+00 -0.9221466E-01
119 1.722096 0.458858 -1.712164 0.3329054E-01 0.1385127E+00 0.4311850E-01 0.1713924E+01 0.1667508E-01 0.3297713E-01 -0.3132608E-01 0.1651049E-02
120 1.791384 0.619582 2.850637 0.1410769E+00 0.5947865E+00 0.1123640E+01 0.4429404E+01 0.7368235E-02 0.2089040E+00 -0.2691114E+00 -0.6020737E-01
121 2.031791 0.829714 -3.019750 0.1131878E+00 0.4705723E+00 0.7065946E+00 0.3878401E+01 0.1292584E-01 0.1544732E+00 -0.1913034E+00 -0.3683015E-01
125 3.206301 -3.221863 0.040330 0.1740485E+00 0.6608379E+00 0.1635944E+01 0.5657642E+01 0.1134306E+00 0.2659223E+00 -0.3666352E+00 -0.1007128E+00
127 -3.240265 -0.023375 3.198644 0.2528774E+00 0.9051612E+00 0.3411630E+01 0.7698459E+01 0.3211274E-02 0.4412080E+00 -0.6561256E+00 -0.2149177E+00
128 -3.176866 0.028590 -3.194323 0.2525500E+00 0.9157137E+00 0.3433395E+01 0.7593330E+01 0.1814856E-02 0.4423405E+00 -0.6557525E+00 -0.2134120E+00
130 -1.981849 -0.902576 -3.018321 0.1697838E+00 0.6693872E+00 0.1569382E+01 0.5359155E+01 0.3701443E-01 0.2610374E+00 -0.3547281E+00 -0.9369064E-01
131 -1.838700 -0.544934 2.822847 0.1448619E+00 0.6098599E+00 0.1189785E+01 0.4514818E+01 0.9339472E-02 0.2163686E+00 -0.2802722E+00 -0.6390362E-01
132 -1.664130 -0.525791 -1.705913 0.4287273E-01 0.1723622E+00 0.7044321E-01 0.2099616E+01 0.1393643E-01 0.4380596E-01 -0.4452138E-01 -0.7154164E-03
133 -0.493423 1.711263 1.678376 0.3678245E-01 0.1442748E+00 0.4728815E-01 0.1943079E+01 0.2848290E-01 0.3572652E-01 -0.3538435E-01 0.3421747E-03
134 -0.848406 2.008284 2.968410 0.1432403E+00 0.5729366E+00 0.1098934E+01 0.4716448E+01 0.2898513E-01 0.2080822E+00 -0.2729302E+00 -0.6484803E-01
136 -0.368151 0.374284 0.333497 0.1978562E+00 0.6721875E+00 0.2118948E+01 0.6887137E+01 0.1031747E-01 0.3049249E+00 -0.4418029E+00 -0.1368780E+00
137 0.620344 -2.854451 -1.764384 0.1001459E+00 0.4371015E+00 0.5744939E+00 0.3404756E+01 0.1121456E-01 0.1348596E+00 -0.1604438E+00 -0.2558420E-01
138 0.638146 -1.897890 -2.820976 0.1372627E+00 0.5863817E+00 0.1094808E+01 0.4292267E+01 0.2254641E-01 0.2026014E+00 -0.2586074E+00 -0.5600599E-01
139 0.793081 -1.923984 3.042930 0.1425912E+00 0.5700176E+00 0.1089428E+01 0.4704854E+01 0.2675753E-01 0.2067467E+00 -0.2709889E+00 -0.6424227E-01
140 0.469275 -1.667701 1.724594 0.3552578E-01 0.1386049E+00 0.4315990E-01 0.1908712E+01 0.1068253E-01 0.3412403E-01 -0.3359682E-01 0.5272055E-03
141 1.949524 -2.927575 0.921717 0.1406600E+00 0.5615286E+00 0.1048791E+01 0.4668663E+01 0.1519265E-01 0.2028209E+00 -0.2652597E+00 -0.6243878E-01
144 2.764236 0.608280 1.876281 0.1477213E+00 0.6256593E+00 0.1241677E+01 0.4546536E+01 0.1300041E-01 0.2228008E+00 -0.2891868E+00 -0.6638599E-01
145 3.029487 0.825473 -1.961617 0.1064792E+00 0.4486789E+00 0.6235369E+00 0.3673830E+01 0.1675763E-01 0.1434619E+00 -0.1747541E+00 -0.3129218E-01
146 3.199203 3.210872 0.077397 0.2517995E+00 0.9041110E+00 0.3385589E+01 0.7652724E+01 0.4056446E-02 0.4389732E+00 -0.6519186E+00 -0.2129454E+00
147 -2.975283 -1.974666 -0.813090 0.1402786E+00 0.5543865E+00 0.1043194E+01 0.4707456E+01 0.2615812E-01 0.2011373E+00 -0.2636780E+00 -0.6254070E-01
148 -2.956695 -0.864249 -1.969264 0.1461049E+00 0.5782099E+00 0.1138607E+01 0.4830241E+01 0.3459126E-01 0.2127389E+00 -0.2809253E+00 -0.6818639E-01
149 -1.998956 0.868058 2.969416 0.1406184E+00 0.5612255E+00 0.1054419E+01 0.4668879E+01 0.2432049E-01 0.2027165E+00 -0.2651266E+00 -0.6241013E-01
150 -0.848988 2.985669 1.965980 0.1322758E+00 0.5307592E+00 0.9315498E+00 0.4458440E+01 0.3794446E-01 0.1870581E+00 -0.2414264E+00 -0.5436831E-01
151 -0.532936 1.775460 -2.785664 0.1400233E+00 0.5891349E+00 0.1101930E+01 0.4416372E+01 0.1208060E-01 0.2065991E+00 -0.2659144E+00 -0.5931536E-01
152 -0.525747 2.740319 -1.817456 0.1174580E+00 0.4923771E+00 0.7526983E+00 0.3942631E+01 0.8337529E-02 0.1629487E+00 -0.2028032E+00 -0.3985445E-01
153 -0.027291 3.169613 -3.208008 0.2523749E+00 0.9141047E+00 0.3425136E+01 0.7597911E+01 0.8194211E-03 0.4417377E+00 -0.6549492E+00 -0.2132115E+00
154 0.046046 3.246373 3.188472 0.2532524E+00 0.9074961E+00 0.3426510E+01 0.7697642E+01 0.4384282E-02 0.4423152E+00 -0.6577564E+00 -0.2154412E+00
155 0.361170 -0.356697 0.344600 0.1996592E+00 0.6869815E+00 0.2189032E+01 0.6841485E+01 0.1058314E-01 0.3103292E+00 -0.4489129E+00 -0.1385838E+00
156 1.819637 -2.806476 -0.485192 0.1815188E+00 0.7572236E+00 0.1903914E+01 0.5295723E+01 0.2003368E-01 0.2932892E+00 -0.3972725E+00 -0.1039833E+00
159 1.887637 -0.652993 -2.824216 0.1363672E+00 0.5823067E+00 0.1079898E+01 0.4275413E+01 0.2397940E-01 0.2007845E+00 -0.2559924E+00 -0.5520785E-01
161 1.939081 -0.785631 3.038448 0.1437149E+00 0.5747990E+00 0.1108135E+01 0.4727160E+01 0.2832995E-01 0.2090151E+00 -0.2743305E+00 -0.6531536E-01
163 1.678284 -0.466337 1.719943 0.3551886E-01 0.1385041E+00 0.4313453E-01 0.1909482E+01 0.1174433E-01 0.3410364E-01 -0.3358126E-01 0.5223823E-03
164 -2.739489 0.532796 -1.806633 0.1119481E+00 0.4673602E+00 0.6754158E+00 0.3834034E+01 0.1324918E-01 0.1525548E+00 -0.1882696E+00 -0.3571478E-01
165 -2.982994 0.865766 1.973208 0.1394876E+00 0.5591026E+00 0.1044359E+01 0.4623965E+01 0.3957489E-01 0.2009034E+00 -0.2620311E+00 -0.6112773E-01
166 -0.839335 -3.030357 -1.950071 0.1070647E+00 0.4512757E+00 0.6310502E+00 0.3686222E+01 0.1639121E-01 0.1445252E+00 -0.1762315E+00 -0.3170629E-01
167 1.676257 -1.676610 0.517691 0.4404915E-01 0.1737445E+00 0.7146075E-01 0.2179038E+01 0.1030983E-01 0.4473224E-01 -0.4602836E-01 -0.1296117E-02
168 0.526871 1.662366 -1.712280 0.4263818E-01 0.1716080E+00 0.6959822E-01 0.2089649E+01 0.1129493E-01 0.4354303E-01 -0.4418404E-01 -0.6410170E-03
169 0.569794 1.845021 2.823679 0.1477957E+00 0.6215216E+00 0.1241421E+01 0.4580643E+01 0.1062395E-01 0.2222106E+00 -0.2890408E+00 -0.6683021E-01
170 3.014971 1.986408 -0.808960 0.1708820E+00 0.6749098E+00 0.1595003E+01 0.5372723E+01 0.3313495E-01 0.2635726E+00 -0.3584178E+00 -0.9484516E-01
171 -4.170597 3.836044 -0.902555 0.3285064E+00 -0.1809183E+01 0.6383414E+01 -0.5957128E+01 0.8193821E-03 0.1475335E+00 -0.7473628E+00 -0.5998293E+00
172 -3.179918 3.187404 -0.130789 0.1741089E+00 0.6650300E+00 0.1644143E+01 0.5625227E+01 0.1149174E+00 0.2667110E+00 -0.3671645E+00 -0.1004535E+00
173 2.846753 -0.632069 -1.770670 0.1018698E+00 0.4447313E+00 0.5960216E+00 0.3442903E+01 0.1337228E-01 0.1379205E+00 -0.1646582E+00 -0.2673768E-01
174 2.942478 -0.816459 2.058749 0.1448988E+00 0.5819275E+00 0.1135940E+01 0.4733535E+01 0.4681169E-01 0.2117619E+00 -0.2780418E+00 -0.6627998E-01
175 3.310118 -0.108185 -3.212545 0.2302046E+00 0.8390963E+00 0.2816631E+01 0.7101085E+01 0.5457493E-02 0.3881200E+00 -0.5664659E+00 -0.1783459E+00
176 3.181227 0.094946 3.266236 0.2540490E+00 0.9083092E+00 0.3444878E+01 0.7731114E+01 0.2116728E-02 0.4439783E+00 -0.6608792E+00 -0.2169010E+00
177 -1.707854 0.509553 1.679241 0.3645381E-01 0.1432445E+00 0.4630831E-01 0.1927999E+01 0.1867780E-01 0.3538138E-01 -0.3495164E-01 0.4297413E-03
178 2.783900 1.819258 0.608934 0.1362530E+00 0.5716844E+00 0.1038370E+01 0.4348777E+01 0.1367464E-01 0.1988694E+00 -0.2548177E+00 -0.5594829E-01
180 2.928016 -1.956798 0.916553 0.1413302E+00 0.5659884E+00 0.1062445E+01 0.4668711E+01 0.1393254E-01 0.2044329E+00 -0.2673687E+00 -0.6293581E-01
181 -2.789945 -0.550029 1.823905 0.1550654E+00 0.6516248E+00 0.1370536E+01 0.4733043E+01 0.1212849E-01 0.2371111E+00 -0.3113161E+00 -0.7420495E-01
182 -1.780271 0.528531 -2.782223 0.1422889E+00 0.5995480E+00 0.1141245E+01 0.4457325E+01 0.1124322E-01 0.2112738E+00 -0.2726607E+00 -0.6138684E-01
183 2.798634 -1.826820 -0.488731 0.1798585E+00 0.7475394E+00 0.1858461E+01 0.5282800E+01 0.1915060E-01 0.2891358E+00 -0.3913867E+00 -0.1022509E+00
184 0.563957 2.787260 1.813802 0.1552653E+00 0.6528273E+00 0.1373931E+01 0.4734477E+01 0.1188635E-01 0.2375877E+00 -0.3119686E+00 -0.7438088E-01
185 4.004075 -4.139695 -0.679734 0.3286547E+00 -0.1806739E+01 0.6384889E+01 -0.5969677E+01 0.2790824E-03 0.1482788E+00 -0.7482422E+00 -0.5999634E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -1.092529 -1.079229 1.141786 0.4770254E-02 0.1948345E-01 0.1388898E-03 0.4780975E+00 -0.1808043E+00 0.3635366E-02 -0.2399870E-02 0.1235496E-02
64 -0.046864 -2.382958 -0.000115 0.4098804E-02 0.1703242E-01 0.1388549E-03 0.4247163E+00 -0.3457472E+00 0.3140150E-02 -0.2022197E-02 0.1117954E-02
68 -1.820162 -1.889834 -1.852041 0.1183466E-01 0.5153880E-01 0.1101923E-02 0.8217483E+00 -0.6934269E+00 0.1035446E-01 -0.7824226E-02 0.2530237E-02
78 1.892947 1.813175 -1.864730 0.1184019E-01 0.5161371E-01 0.1108201E-02 0.8211942E+00 -0.6981693E+00 0.1036832E-01 -0.7833215E-02 0.2535106E-02
82 0.048739 2.326553 -0.033672 0.4698909E-02 0.1989389E-01 0.1878768E-03 0.4566201E+00 -0.3962082E+00 0.3694147E-02 -0.2414820E-02 0.1279327E-02
84 1.122915 -1.132657 -1.126933 0.4700175E-02 0.1867158E-01 0.1277765E-03 0.4867307E+00 -0.2726074E+00 0.3490598E-02 -0.2313301E-02 0.1177297E-02
85 1.087630 1.090281 1.143215 0.4791978E-02 0.1956394E-01 0.1402814E-03 0.4797500E+00 -0.2182869E+00 0.3651731E-02 -0.2412478E-02 0.1239253E-02
96 -1.089132 1.087962 -1.135899 0.5292094E-02 0.2242029E-01 0.1809312E-03 0.4939518E+00 -0.2120384E+00 0.4198154E-02 -0.2791236E-02 0.1406918E-02
101 -1.819610 1.832104 1.825393 0.1265682E-01 0.5906222E-01 0.1352454E-02 0.8020065E+00 -0.6297395E+00 0.1181738E-01 -0.8869208E-02 0.2948173E-02
110 0.057327 -0.058060 -2.413140 0.4138400E-02 0.1654832E-01 0.1430589E-03 0.4442015E+00 -0.2031700E+00 0.3064336E-02 -0.1991592E-02 0.1072744E-02
122 2.382820 0.043284 -0.007842 0.4142136E-02 0.1720978E-01 0.1421601E-03 0.4277716E+00 -0.3504133E+00 0.3175040E-02 -0.2047636E-02 0.1127404E-02
126 -2.331505 -0.043557 -0.026143 0.4619389E-02 0.1959083E-01 0.1824793E-03 0.4506796E+00 -0.3972888E+00 0.3633021E-02 -0.2368335E-02 0.1264686E-02
135 -0.011766 0.031395 2.341991 0.4109986E-02 0.1675149E-01 0.1230897E-03 0.4338041E+00 -0.2654707E+00 0.3094701E-02 -0.2001530E-02 0.1093171E-02
179 1.773315 -1.767746 1.898152 0.1246567E-01 0.5839237E-01 0.1283874E-02 0.7908904E+00 -0.6061966E+00 0.1165631E-01 -0.8714528E-02 0.2941782E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 140 1 13 2.516148 2.517116 29
2 75 1 24 1.929829 1.930259 25
3 72 1 26 1.920453 1.920893 26
4 139 1 33 1.941332 1.941995 25
5 89 1 39 1.932547 1.932950 23
6 71 1 41 1.722925 1.722927 20
7 73 2 14 2.534703 2.535918 29
8 138 2 21 1.945119 1.945324 25
9 137 2 28 2.063621 2.063788 25
10 104 2 36 2.025982 2.026366 26
11 166 2 37 2.048220 2.048636 25
12 70 2 42 1.760796 1.760804 22
13 168 3 15 2.433580 2.434691 27
14 151 3 23 1.938622 1.939062 24
15 152 3 25 2.009419 2.009822 25
16 118 3 34 1.876512 1.876992 25
17 88 3 40 1.935170 1.935862 27
18 153 3 43 1.724819 1.724826 22
19 133 4 16 2.500844 2.501823 29
20 169 4 22 1.917533 1.917939 26
21 184 4 27 1.899216 1.899586 23
22 134 4 35 1.940209 1.940889 26
23 150 4 38 1.970388 1.970743 23
24 154 4 44 1.723662 1.723665 20
25 167 5 13 2.415490 2.416305 27
26 183 5 18 1.844419 1.844891 23
27 156 5 28 1.840522 1.841017 22
28 180 5 29 1.946689 1.947482 23
29 141 5 39 1.948929 1.949762 25
30 125 5 45 1.863138 1.864622 23
31 80 6 15 2.478157 2.479189 29
32 178 6 20 1.949294 1.949679 23
33 87 6 27 1.976312 1.976711 26
34 170 6 31 1.872015 1.872481 24
35 86 6 40 1.945368 1.946040 26
36 146 6 46 1.725898 1.725904 22
37 99 7 16 2.379449 2.380493 27
38 93 7 19 1.857443 1.858045 22
39 102 7 25 1.868307 1.868847 24
40 97 7 32 1.929047 1.929824 23
41 103 7 38 1.909743 1.910615 26
42 172 7 47 1.862705 1.864236 23
43 106 8 14 2.483769 2.484788 29
44 63 8 17 1.973905 1.974293 23
45 67 8 26 1.945840 1.946230 23
46 147 8 30 1.948532 1.949204 24
47 60 8 37 1.872987 1.873454 23
48 58 8 48 1.725885 1.725887 20
49 132 9 14 2.431536 2.432672 28
50 164 9 19 2.029028 2.029354 27
51 182 9 23 1.932238 1.932654 23
52 148 9 30 1.932725 1.933385 23
53 130 9 36 1.873841 1.874301 23
54 128 9 49 1.724519 1.724524 21
55 177 10 16 2.504306 2.505270 29
56 181 10 17 1.899600 1.899971 23
57 131 10 24 1.925404 1.925761 23
58 165 10 32 1.949661 1.950114 24
59 149 10 35 1.947669 1.948293 23
60 127 10 50 1.724273 1.724275 20
61 163 11 13 2.516249 2.517224 29
62 144 11 20 1.917369 1.917811 27
63 120 11 22 1.935681 1.936110 27
64 174 11 29 1.934468 1.934888 24
65 161 11 33 1.938267 1.938935 26
66 176 11 51 1.722478 1.722484 24
67 119 12 15 2.533626 2.534850 29
68 173 12 18 2.056863 2.057034 24
69 159 12 21 1.947671 1.947840 23
70 145 12 31 2.050360 2.050773 24
71 121 12 34 2.025539 2.025919 24
72 175 12 52 1.761142 1.761152 24
73 155 13 53 1.564328 1.564360 21
74 113 14 53 1.551069 1.551097 22
75 114 15 53 1.550518 1.550546 23
76 136 16 53 1.568210 1.568257 22
77 185 45 55 0.981185 0.981459 19
78 171 47 54 0.981232 0.981516 19

Timing

Factor
Cpu 81600.40
System 708.70
Elapsed 83668.16


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