GENERAL INFO

Title: /AsTaW As01Ta05W06O39-2H-iso-181876
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114957
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO39Ta5W6
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: -10
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 0.70
System 0.03
Elapsed 1.27

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.06
Elapsed 1.84

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.07
Elapsed 2.97

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.04
Elapsed 1.22

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.42
System 0.08
Elapsed 2.87

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -362.3779 eV
Kinetic Energy 419.0548 eV
Coulomb (Steric+OrbInt) Energy 21.1480 eV
XC Energy -433.7437 eV
Solvation -118.5309 eV
Total Bonding Energy -474.4497 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060822
Orthogonalized Fragments: 0.00040934000223
SCF: 0.00030230574487

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
11.79937677 -3.81608865 -7.48666979 14.48578784

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.18912590 13.06905380 11.56918785 9.37016275 2.37734981 23.81896315

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.022130 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.552 41.794 234.634 325.980
Internal Energy (kcal.mol-1): 0.889 0.889 130.443 132.220
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 220.812 226.774
G (kJ.mol-1 // kcal.mol-1) -45628.4 // -10905.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.050840 -2.575749 2.539844
W 0.064685 2.519980 -2.531019
W 2.564190 2.541916 -0.113977
W -2.637716 -0.167527 -2.650304
W 2.541301 -0.103360 2.577228
W 2.560569 0.023839 -2.637179
As -0.118869 -0.044429 -0.043613
Ta -0.166596 2.609231 2.583349
Ta 2.586524 -2.576023 0.102256
Ta -2.634595 2.551145 0.142020
Ta -2.661887 -2.554029 -0.134368
Ta -2.610618 0.139086 2.619452
O 0.911465 -1.004793 0.949376
O -1.098031 -1.020297 -1.021121
O 0.926332 0.927093 -1.013712
O -1.011284 0.987311 0.999623
O -3.060851 -1.190777 1.222773
O 3.101661 -1.125046 -1.199738
O -2.979795 1.154139 -1.155548
O 3.049513 1.145882 1.166653
O 1.392069 -1.201054 -3.217132
O 1.199440 1.129906 3.036482
O -1.159350 1.185334 -3.049862
O -1.101086 -1.186938 3.091173
O -1.108482 3.073952 -1.185462
O -1.205648 -3.093451 1.265726
O 1.201388 3.000861 1.129686
O 1.233474 -3.109506 -1.305093
O 3.453047 -1.469359 1.542741
O -3.550430 -1.530112 -1.624035
O 3.428191 1.532238 -1.469781
O -3.551597 1.564979 1.603299
O 1.553330 -1.536718 3.410430
O 1.555586 1.527980 -3.406268
O -1.520960 1.548839 3.546619
O -1.852774 -1.292130 -3.787529
O -1.562939 -3.740710 -1.333392
O -1.537957 3.535394 1.537955
O 1.486996 -3.459304 1.515592
O 1.538458 3.416503 -1.512005
O -0.176670 -3.775330 3.813655
O 3.900479 -0.103176 -3.788438
O -0.176963 3.747208 -3.774742
O 0.269160 3.857572 3.818542
O 3.877850 -3.810957 -0.143783
O 3.785097 3.768651 0.218031
O -3.869592 3.814415 -0.264354
O -3.983297 -3.741733 0.184484
O -3.967783 0.437947 -3.658729
O -3.819211 -0.242919 3.910091
O 3.764658 0.221226 3.802258
H 1.166118 -2.412548 -2.024400
H -0.610537 -3.449750 -1.323251

Total CPs

Type CP Number
3,-3 53
3,-1 79
3,+1 39
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.050840 -2.575749 2.539844 0.4361415E+07
2 0.064685 2.519980 -2.531019 0.4361414E+07
3 2.564190 2.541916 -0.113977 0.4361415E+07
4 -2.637716 -0.167527 -2.650304 0.4361415E+07
5 2.541301 -0.103360 2.577228 0.4361415E+07
6 2.560569 0.023839 -2.637179 0.4361415E+07
7 -0.118869 -0.044429 -0.043613 0.4276089E+05
8 -0.166596 2.609231 2.583349 0.3882647E+07
9 2.586524 -2.576023 0.102256 0.3882647E+07
10 -2.634595 2.551145 0.142020 0.3882647E+07
11 -2.661887 -2.554029 -0.134368 0.3882647E+07
12 -2.610618 0.139086 2.619452 0.3882647E+07
13 0.911465 -1.004793 0.949376 0.3190090E+03
14 -1.098031 -1.020297 -1.021121 0.3190858E+03
15 0.926332 0.927093 -1.013712 0.3190354E+03
16 -1.011284 0.987311 0.999623 0.3189751E+03
17 -3.060851 -1.190777 1.222773 0.3188177E+03
18 3.101661 -1.125046 -1.199738 0.3188276E+03
19 -2.979795 1.154139 -1.155548 0.3188589E+03
20 3.049513 1.145882 1.166653 0.3188459E+03
21 1.392069 -1.201054 -3.217132 0.3191857E+03
22 1.199440 1.129906 3.036482 0.3188816E+03
23 -1.159350 1.185334 -3.049862 0.3188672E+03
24 -1.101086 -1.186938 3.091173 0.3188695E+03
25 -1.108482 3.073952 -1.185462 0.3188927E+03
26 -1.205648 -3.093451 1.265726 0.3188900E+03
27 1.201388 3.000861 1.129686 0.3188620E+03
28 1.233474 -3.109506 -1.305093 0.3186462E+03
29 3.453047 -1.469359 1.542741 0.3188954E+03
30 -3.550430 -1.530112 -1.624035 0.3188491E+03
31 3.428191 1.532238 -1.469781 0.3189515E+03
32 -3.551597 1.564979 1.603299 0.3188383E+03
33 1.553330 -1.536718 3.410430 0.3189097E+03
34 1.555586 1.527980 -3.406268 0.3188972E+03
35 -1.520960 1.548839 3.546619 0.3188483E+03
36 -1.852774 -1.292130 -3.787529 0.3191862E+03
37 -1.562939 -3.740710 -1.333392 0.3186427E+03
38 -1.537957 3.535394 1.537955 0.3188524E+03
39 1.486996 -3.459304 1.515592 0.3188794E+03
40 1.538458 3.416503 -1.512005 0.3189057E+03
41 -0.176670 -3.775330 3.813655 0.3191905E+03
42 3.900479 -0.103176 -3.788438 0.3191633E+03
43 -0.176963 3.747208 -3.774742 0.3191977E+03
44 0.269160 3.857572 3.818542 0.3190618E+03
45 3.877850 -3.810957 -0.143783 0.3190760E+03
46 3.785097 3.768651 0.218031 0.3191959E+03
47 -3.869592 3.814415 -0.264354 0.3190537E+03
48 -3.983297 -3.741733 0.184484 0.3190760E+03
49 -3.967783 0.437947 -3.658729 0.3191518E+03
50 -3.819211 -0.242919 3.910091 0.3190614E+03
51 3.764658 0.221226 3.802258 0.3191989E+03
52 1.166118 -2.412548 -2.024400 0.4367147E+00
53 -0.610537 -3.449750 -1.323251 0.4452818E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -3.109457 2.021620 0.916960 0.1268003E+00 0.5094725E+00 0.8635593E+00 0.4328718E+01 0.1433827E-01 0.1768022E+00 -0.2262363E+00 -0.4943408E-01
56 -1.833698 -0.574843 -1.794486 0.4597568E-01 0.1808201E+00 0.8256505E-01 0.2248606E+01 0.1718801E-01 0.4707807E-01 -0.4895111E-01 -0.1873040E-02
57 -3.297140 3.228706 -0.075196 0.2001127E+00 0.7611154E+00 0.2165874E+01 0.6198508E+01 0.4774617E-02 0.3234267E+00 -0.4565746E+00 -0.1331479E+00
61 -3.259220 -0.065023 3.312055 0.2021935E+00 0.7653354E+00 0.2206900E+01 0.6271527E+01 0.3201350E-02 0.3275485E+00 -0.4637631E+00 -0.1362146E+00
63 -3.354915 0.158481 -3.193376 0.2207244E+00 0.8140041E+00 0.2613318E+01 0.6824493E+01 0.2305510E-01 0.3671325E+00 -0.5307641E+00 -0.1636315E+00
66 -3.098312 0.894855 2.073066 0.1267493E+00 0.5089585E+00 0.8618485E+00 0.4330188E+01 0.1085911E-01 0.1766550E+00 -0.2260704E+00 -0.4941537E-01
68 -3.371282 -3.191692 0.035095 0.2040079E+00 0.7809243E+00 0.2274108E+01 0.6238534E+01 0.5195423E-02 0.3331466E+00 -0.4710622E+00 -0.1379156E+00
70 -2.806794 1.805526 -0.549377 0.1409183E+00 0.5949556E+00 0.1138187E+01 0.4419850E+01 0.1602153E-01 0.2087265E+00 -0.2687142E+00 -0.5998763E-01
71 -2.942908 0.024323 0.073596 0.5255932E-02 0.1973557E-01 0.5171363E-03 0.5547701E+00 0.4275484E+01 0.3745458E-02 -0.2557023E-02 0.1188435E-02
73 -3.117425 -2.005949 -0.924410 0.1173374E+00 0.4792589E+00 0.7456085E+00 0.4043623E+01 0.4270012E-01 0.1606241E+00 -0.2014334E+00 -0.4080935E-01
74 -2.863999 -1.827638 0.587037 0.1314918E+00 0.5579558E+00 0.9859124E+00 0.4199308E+01 0.8485616E-02 0.1906188E+00 -0.2417487E+00 -0.5112987E-01
77 -2.209518 -0.771541 -3.260493 0.2166475E+00 0.8585354E+00 0.2638593E+01 0.6272553E+01 0.1299937E-01 0.3674729E+00 -0.5203120E+00 -0.1528391E+00
78 -2.839506 -0.567088 1.876239 0.1264153E+00 0.5357012E+00 0.9078873E+00 0.4095969E+01 0.2123090E-01 0.1807092E+00 -0.2274930E+00 -0.4678387E-01
79 -2.805888 0.532767 -1.855661 0.1146967E+00 0.4887603E+00 0.7129612E+00 0.3817409E+01 0.5050543E-02 0.1592016E+00 -0.1962132E+00 -0.3701156E-01
80 -1.812701 -0.562461 2.857664 0.1010628E+00 0.4351348E+00 0.5698810E+00 0.3472493E+01 0.1899186E-01 0.1354809E+00 -0.1621781E+00 -0.2669720E-01
81 -2.063345 -3.168279 -0.761553 0.1214214E+00 0.4749439E+00 0.7766894E+00 0.4319791E+01 0.9412847E-01 0.1646431E+00 -0.2105502E+00 -0.4590711E-01
83 -1.785750 1.732000 0.558896 0.4416136E-01 0.1882062E+00 0.8627218E-01 0.2020149E+01 0.1998561E-01 0.4720955E-01 -0.4736756E-01 -0.1580034E-03
84 -2.025595 0.885082 3.099107 0.1202585E+00 0.4896241E+00 0.7767019E+00 0.4123600E+01 0.5617043E-02 0.1657296E+00 -0.2090531E+00 -0.4332356E-01
85 0.087518 -2.033227 -1.149671 0.7480548E-02 0.2880882E-01 0.1335938E-02 0.6844002E+00 0.4251257E+00 0.5623001E-02 -0.4043798E-02 0.1579203E-02
88 -1.893578 -2.827088 0.603903 0.9418700E-01 0.4048801E+00 0.4885579E+00 0.3318473E+01 0.2416277E-01 0.1234627E+00 -0.1457053E+00 -0.2224265E-01
90 -1.837445 -1.744641 -0.556988 0.4944640E-01 0.2081426E+00 0.1119290E+00 0.2205345E+01 0.1905629E-01 0.5381654E-01 -0.5559742E-01 -0.1780878E-02
92 -1.829155 2.817671 -0.558309 0.9458105E-01 0.4084336E+00 0.4956533E+00 0.3312571E+01 0.1687789E-01 0.1244458E+00 -0.1467832E+00 -0.2233743E-01
93 -2.046393 3.060870 0.879669 0.1140423E+00 0.4657860E+00 0.6922519E+00 0.3967678E+01 0.2646363E-02 0.1546347E+00 -0.1928229E+00 -0.3818821E-01
97 -1.775517 0.549633 1.770310 0.4231907E-01 0.1793774E+00 0.7754435E-01 0.1974265E+01 0.1709981E-01 0.4465202E-01 -0.4445967E-01 0.1923441E-03
99 -1.856600 0.547145 -2.845101 0.1078229E+00 0.4409448E+00 0.6058398E+00 0.3817220E+01 0.1132925E-01 0.1436234E+00 -0.1770107E+00 -0.3338725E-01
104 -0.884687 2.038346 3.084170 0.1322939E+00 0.5313531E+00 0.9451706E+00 0.4454472E+01 0.1358397E-01 0.1871796E+00 -0.2415209E+00 -0.5434131E-01
105 -0.221968 -1.241515 -3.489392 0.4439903E-02 0.1612514E-01 0.4829042E-03 0.5125451E+00 0.6635457E-01 0.3031893E-02 -0.2032500E-02 0.9993925E-03
107 -0.564534 -1.829561 2.820993 0.1624315E+00 0.6636647E+00 0.1465381E+01 0.5020900E+01 0.1263373E-01 0.2494522E+00 -0.3329882E+00 -0.8353602E-01
112 -0.894662 3.090765 2.020437 0.1372162E+00 0.5491338E+00 0.1019325E+01 0.4580825E+01 0.1922796E-01 0.1963342E+00 -0.2553850E+00 -0.5905077E-01
113 -0.575137 1.758804 1.752591 0.4277321E-01 0.1836175E+00 0.8093963E-01 0.1963294E+01 0.1946096E-01 0.4562355E-01 -0.4534273E-01 0.2808243E-03
115 -0.597173 -0.513283 -0.514068 0.1882766E+00 0.5003278E+00 0.1335963E+01 0.8518291E+01 0.2141697E-01 0.2609687E+00 -0.3968554E+00 -0.1358868E+00
117 -0.549126 0.452752 0.458170 0.1779541E+00 0.4653900E+00 0.1175367E+01 0.8336356E+01 0.4316310E-02 0.2392174E+00 -0.3620873E+00 -0.1228699E+00
118 0.024041 -3.342594 -1.311594 0.3028174E-01 0.9259120E-01 0.3587529E-01 0.2189499E+01 0.2006923E-01 0.2387888E-01 -0.2460996E-01 -0.7310811E-03
120 -0.563384 2.802490 -1.807041 0.1697745E+00 0.6949961E+00 0.1613673E+01 0.5161212E+01 0.1361739E-01 0.2652920E+00 -0.3568349E+00 -0.9154292E-01
121 -0.592194 1.803872 -2.790895 0.1617868E+00 0.6773098E+00 0.1485796E+01 0.4887248E+01 0.2587252E-01 0.2508092E+00 -0.3322909E+00 -0.8148174E-01
124 0.469972 -1.757027 1.710405 0.4718366E-01 0.1850299E+00 0.8589722E-01 0.2294514E+01 0.2712781E-01 0.4852804E-01 -0.5079862E-01 -0.2270575E-02
126 -0.064133 3.181761 -3.201755 0.2272197E+00 0.8448476E+00 0.2793745E+01 0.6900992E+01 0.2604249E-02 0.3837365E+00 -0.5562612E+00 -0.1725246E+00
127 0.066322 3.279113 3.246146 0.2018958E+00 0.7655905E+00 0.2202887E+01 0.6254061E+01 0.4419218E-03 0.3271005E+00 -0.4628033E+00 -0.1357029E+00
128 0.283779 -1.082082 -1.977196 0.4973838E-02 0.1888812E-01 0.5004169E-03 0.5287422E+00 0.5928901E+00 0.3564142E-02 -0.2406255E-02 0.1157887E-02
129 0.382215 0.424317 -0.510536 0.1753981E+00 0.4467671E+00 0.1119578E+01 0.8476956E+01 0.8980360E-03 0.2322622E+00 -0.3528327E+00 -0.1205704E+00
130 0.375821 -0.506864 0.434626 0.1760652E+00 0.4520671E+00 0.1135177E+01 0.8430746E+01 0.1888028E-02 0.2341472E+00 -0.3552775E+00 -0.1211304E+00
133 0.483837 1.688444 -1.738211 0.5109773E-01 0.2014811E+00 0.1046805E+00 0.2406476E+01 0.1560937E-01 0.5378267E-01 -0.5719505E-01 -0.3412384E-02
134 0.855832 1.984235 -2.977394 0.1264203E+00 0.5004324E+00 0.8210963E+00 0.4384930E+01 0.4762235E-01 0.1748371E+00 -0.2245661E+00 -0.4972901E-01
135 0.814601 -3.027649 1.987128 0.1336783E+00 0.5204373E+00 0.9137830E+00 0.4627499E+01 0.2275939E-01 0.1870863E+00 -0.2440634E+00 -0.5697701E-01
136 2.005298 -0.866559 3.004324 0.1482569E+00 0.5767776E+00 0.1154122E+01 0.4961692E+01 0.4276528E-01 0.2153710E+00 -0.2865475E+00 -0.7117656E-01
137 0.845412 -2.016525 2.983128 0.1168738E+00 0.4625861E+00 0.6934533E+00 0.4161815E+01 0.3109154E-01 0.1573143E+00 -0.1989820E+00 -0.4166773E-01
139 0.555273 1.826802 2.813330 0.1009931E+00 0.4383622E+00 0.5757663E+00 0.3442968E+01 0.2019982E-01 0.1359465E+00 -0.1623024E+00 -0.2635594E-01
141 0.846206 2.976992 -1.981988 0.1230342E+00 0.4829813E+00 0.7698940E+00 0.4342360E+01 0.3788717E-01 0.1678835E+00 -0.2150216E+00 -0.4713816E-01
142 0.557521 2.805951 1.812822 0.1090127E+00 0.4718616E+00 0.6769566E+00 0.3632956E+01 0.1585048E-01 0.1500708E+00 -0.1821762E+00 -0.3210539E-01
146 1.710634 0.467201 -1.795355 0.3894456E-01 0.1503134E+00 0.5327624E-01 0.2051288E+01 0.3877366E-01 0.3789958E-01 -0.3822080E-01 -0.3212202E-03
148 1.873882 -2.839209 -0.646737 0.1178907E+00 0.4622396E+00 0.7278883E+00 0.4225507E+01 0.1064958E+00 0.1584231E+00 -0.2012864E+00 -0.4286322E-01
151 1.711994 1.702973 -0.554546 0.3943841E-01 0.1536818E+00 0.5510833E-01 0.2048911E+01 0.2931339E-01 0.3873365E-01 -0.3904685E-01 -0.3131949E-03
153 1.710579 -1.753982 0.508262 0.4051849E-01 0.1700734E+00 0.6934194E-01 0.1936714E+01 0.1983303E-01 0.4206988E-01 -0.4162141E-01 0.4484699E-03
155 1.930360 -0.636548 -2.943889 0.2133812E+00 0.8212831E+00 0.2508391E+01 0.6393135E+01 0.1991980E-01 0.3556544E+00 -0.5059881E+00 -0.1503336E+00
156 3.201404 0.071035 3.238248 0.2288877E+00 0.8355024E+00 0.2798194E+01 0.7063765E+01 0.5100724E-02 0.3851584E+00 -0.5614412E+00 -0.1762828E+00
157 2.008322 2.991194 -0.857022 0.1437322E+00 0.5586286E+00 0.1077555E+01 0.4864969E+01 0.4210931E-01 0.2063427E+00 -0.2730283E+00 -0.6668557E-01
158 1.694296 -0.545021 1.730527 0.3913750E-01 0.1516976E+00 0.5374517E-01 0.2049382E+01 0.1558903E-01 0.3823653E-01 -0.3854866E-01 -0.3121295E-03
159 2.837273 -0.586120 -1.866582 0.1500694E+00 0.6032140E+00 0.1224380E+01 0.4841298E+01 0.1803545E-01 0.2222165E+00 -0.2936294E+00 -0.7141295E-01
160 1.820426 0.556461 2.808023 0.1647988E+00 0.6856106E+00 0.1538398E+01 0.4978810E+01 0.1481852E-01 0.2564986E+00 -0.3415946E+00 -0.8509600E-01
161 2.019188 0.823841 -3.027321 0.1356986E+00 0.5247142E+00 0.9482973E+00 0.4705973E+01 0.3138206E-01 0.1903395E+00 -0.2495004E+00 -0.5916094E-01
162 1.995997 -3.032290 0.850298 0.1235071E+00 0.5037506E+00 0.8316628E+00 0.4190035E+01 0.2495000E-01 0.1719056E+00 -0.2178736E+00 -0.4596798E-01
164 2.845001 -1.807346 -0.591937 0.1142802E+00 0.4901249E+00 0.7385411E+00 0.3783771E+01 0.2012836E-01 0.1589592E+00 -0.1953871E+00 -0.3642794E-01
166 1.832693 2.772526 0.549467 0.1559411E+00 0.6507436E+00 0.1367763E+01 0.4784143E+01 0.1084722E-01 0.2381760E+00 -0.3136662E+00 -0.7549014E-01
167 3.011368 -0.829415 2.015404 0.1443355E+00 0.5697976E+00 0.1097027E+01 0.4803020E+01 0.2088171E-01 0.2089975E+00 -0.2755456E+00 -0.6654809E-01
169 3.283068 -0.044294 -3.258281 0.2232242E+00 0.8171596E+00 0.2658264E+01 0.6926943E+01 0.1066387E-01 0.3720440E+00 -0.5397981E+00 -0.1677541E+00
170 2.805271 1.797254 0.567812 0.1351140E+00 0.5580053E+00 0.9967742E+00 0.4393482E+01 0.1356273E-01 0.1951503E+00 -0.2507993E+00 -0.5564899E-01
171 3.009825 1.992176 -0.837797 0.1606058E+00 0.6360786E+00 0.1389590E+01 0.5140885E+01 0.4509005E-01 0.2422634E+00 -0.3255071E+00 -0.8324373E-01
172 3.030245 0.030425 -0.032647 0.5407881E-02 0.2140496E-01 0.6250276E-03 0.5363858E+00 0.5984451E+01 0.4045882E-02 -0.2740523E-02 0.1305359E-02
173 2.795102 0.561581 1.824000 0.1366038E+00 0.5650668E+00 0.1022121E+01 0.4418601E+01 0.1080336E-01 0.1982113E+00 -0.2551560E+00 -0.5694464E-01
174 -3.108908 -0.890975 -2.093606 0.1468616E+00 0.5532160E+00 0.1106064E+01 0.5092122E+01 0.2676426E-01 0.2095795E+00 -0.2808550E+00 -0.7127548E-01
175 -0.622926 -2.838057 1.854489 0.1720021E+00 0.7069752E+00 0.1673087E+01 0.5185195E+01 0.2066751E-01 0.2705711E+00 -0.3643983E+00 -0.9382725E-01
176 -0.070620 -3.222634 3.226928 0.2269992E+00 0.8384343E+00 0.2772671E+01 0.6942532E+01 0.2062611E-02 0.3822748E+00 -0.5549409E+00 -0.1726662E+00
177 1.182093 -2.569257 -1.861761 0.3115650E+00 -0.1532101E+01 0.5255168E+01 -0.6440314E+01 0.3869151E-02 0.1557836E+00 -0.6945924E+00 -0.5388088E+00
178 1.259916 -2.004704 -2.416597 0.4371251E-01 0.1233509E+00 0.7926484E-01 0.3030265E+01 0.9843746E-02 0.3613289E-01 -0.4142806E-01 -0.5295171E-02
179 3.003136 0.818676 -2.013102 0.9821210E-01 0.3932113E+00 0.4753880E+00 0.3663775E+01 0.7349796E-02 0.1255618E+00 -0.1528208E+00 -0.2725897E-01
180 3.279701 -3.239311 -0.029111 0.2051285E+00 0.7727576E+00 0.2267548E+01 0.6362285E+01 0.3951176E-02 0.3336473E+00 -0.4741051E+00 -0.1404579E+00
181 3.034122 -1.982965 0.864531 0.1182162E+00 0.4889075E+00 0.7663530E+00 0.4013420E+01 0.1626329E-01 0.1632425E+00 -0.2042582E+00 -0.4101567E-01
182 3.222845 3.203771 0.064371 0.2283187E+00 0.8345781E+00 0.2786632E+01 0.7042312E+01 0.6622622E-02 0.3839863E+00 -0.5593282E+00 -0.1753418E+00
183 -0.825680 -3.514249 -1.325062 0.3201284E+00 -0.1612828E+01 0.5601346E+01 -0.6400769E+01 0.1292341E-02 0.1613344E+00 -0.7258758E+00 -0.5645413E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.725207 -0.547708 0.593489 0.8935323E-02 0.3243727E-01 0.9256079E-03 0.8173712E+00 -0.1573596E+01 0.6510932E-02 -0.4912547E-02 0.1598386E-02
58 -0.601178 1.674794 -0.531277 0.8295921E-02 0.3153392E-01 0.7971781E-03 0.7429213E+00 -0.1448744E+01 0.6231788E-02 -0.4580095E-02 0.1651692E-02
59 -1.340678 2.227013 1.179353 0.2502571E-01 0.9220929E-01 0.1248991E-01 0.1600107E+01 -0.7879763E+01 0.2151591E-01 -0.1997950E-01 0.1536410E-02
60 -2.919124 -0.216448 -0.174824 0.5185605E-02 0.1986413E-01 0.4080427E-03 0.5389427E+00 -0.2142834E+01 0.3756756E-02 -0.2547480E-02 0.1209276E-02
62 -0.197381 0.215815 3.026685 0.5361768E-02 0.2110479E-01 0.4492407E-03 0.5363053E+00 -0.1912059E+01 0.3989074E-02 -0.2701950E-02 0.1287124E-02
64 -1.683194 0.552327 -0.527535 0.1010204E-01 0.3748327E-01 0.1284140E-02 0.8678749E+00 -0.1635545E+01 0.7602662E-02 -0.5834506E-02 0.1768156E-02
65 -2.940305 0.127438 0.178843 0.5248778E-02 0.1988261E-01 0.4659174E-03 0.5494187E+00 -0.4433872E+01 0.3768930E-02 -0.2567207E-02 0.1201723E-02
67 -0.647042 0.504282 -1.694186 0.8547047E-02 0.3309549E-01 0.9096543E-03 0.7439398E+00 -0.1492273E+01 0.6541793E-02 -0.4809712E-02 0.1732080E-02
69 -1.785313 -1.780941 1.833345 0.1163295E-01 0.5521849E-01 0.2046579E-02 0.7453237E+00 -0.1268669E+01 0.1091790E-01 -0.8031179E-02 0.2886722E-02
72 -2.252872 1.212172 1.323076 0.2470016E-01 0.9025210E-01 0.1215597E-01 0.1599516E+01 -0.1042820E+02 0.2105700E-01 -0.1955098E-01 0.1506020E-02
75 -2.305873 -1.379573 -1.162127 0.2736132E-01 0.1076421E+00 0.1608045E-01 0.1590472E+01 -0.4286729E+01 0.2507376E-01 -0.2323699E-01 0.1836770E-02
86 -1.741464 1.784988 -1.765445 0.1188789E-01 0.5684350E-01 0.2185853E-02 0.7506546E+00 -0.1277449E+01 0.1125183E-01 -0.8292778E-02 0.2959049E-02
89 0.409808 -0.856908 -1.872903 0.4902345E-02 0.1869977E-01 0.3778725E-03 0.5213348E+00 -0.2298262E+01 0.3522830E-02 -0.2370717E-02 0.1152112E-02
91 -0.675111 -1.715551 0.542105 0.7926649E-02 0.2928191E-01 0.7013405E-03 0.7415889E+00 -0.1473980E+01 0.5785115E-02 -0.4249754E-02 0.1535362E-02
94 0.340339 -1.395584 -1.848970 0.4831710E-02 0.1849773E-01 0.3500302E-03 0.5144337E+00 -0.1968486E+01 0.3479449E-02 -0.2334465E-02 0.1144983E-02
95 0.059687 -3.038831 0.038636 0.3827344E-02 0.1498384E-01 0.2131645E-03 0.4306777E+00 -0.1711650E+01 0.2766191E-02 -0.1786421E-02 0.9797700E-03
96 -0.220296 -0.418787 -3.194429 0.2908726E-02 0.1118547E-01 0.1037398E-03 0.3651434E+00 -0.1452345E+01 0.2034425E-02 -0.1272481E-02 0.7619437E-03
100 -1.332320 1.177065 2.239193 0.2485905E-01 0.9189350E-01 0.1242469E-01 0.1587825E+01 -0.8456643E+01 0.2139520E-01 -0.1981702E-01 0.1578175E-02
101 -0.207644 -2.330548 -1.165827 0.7045920E-02 0.2738089E-01 0.7728644E-03 0.6517209E+00 -0.1900881E+01 0.5307012E-02 -0.3768800E-02 0.1538212E-02
103 1.662186 0.509787 0.511214 0.7196852E-02 0.2804380E-01 0.5934029E-03 0.6591949E+00 -0.1385736E+01 0.5444231E-02 -0.3877511E-02 0.1566720E-02
106 0.501044 1.661517 0.508164 0.7807849E-02 0.3034637E-01 0.7208009E-03 0.6977910E+00 -0.1425086E+01 0.5940038E-02 -0.4293483E-02 0.1646555E-02
108 -0.318831 -1.104338 -2.714969 0.3087042E-02 0.1192217E-01 0.1029161E-03 0.3782932E+00 -0.1327065E+01 0.2174949E-02 -0.1369354E-02 0.8055946E-03
109 0.492185 0.515964 1.691677 0.7651748E-02 0.2998192E-01 0.6926141E-03 0.6828964E+00 -0.1408057E+01 0.5850093E-02 -0.4204705E-02 0.1645387E-02
111 -0.595433 -0.527877 1.696704 0.8282257E-02 0.3188632E-01 0.8014085E-03 0.7326952E+00 -0.1430095E+01 0.6287842E-02 -0.4604106E-02 0.1683737E-02
114 1.676105 -0.571088 -0.547375 0.7406263E-02 0.2853055E-01 0.6168551E-03 0.6796754E+00 -0.1390416E+01 0.5563072E-02 -0.3993506E-02 0.1569566E-02
116 0.446138 -1.769887 -0.695258 0.6336792E-02 0.2385492E-01 0.5157200E-03 0.6268316E+00 -0.1619655E+01 0.4598863E-02 -0.3233995E-02 0.1364868E-02
123 -0.202293 2.996492 0.211417 0.5350654E-02 0.2100383E-01 0.4453470E-03 0.5370230E+00 -0.1918733E+01 0.3970618E-02 -0.2690280E-02 0.1280338E-02
132 1.387042 -2.197382 1.015373 0.2644324E-01 0.1016375E+00 0.1326932E-01 0.1591294E+01 -0.2929699E+01 0.2367854E-01 -0.2194771E-01 0.1730825E-02
138 1.778315 1.751381 1.773038 0.1195884E-01 0.5847974E-01 0.2286421E-02 0.7369238E+00 -0.1261564E+01 0.1154225E-01 -0.8464572E-02 0.3077682E-02
143 1.385912 1.021269 -2.184786 0.2793619E-01 0.1098191E+00 0.1665849E-01 0.1613915E+01 -0.4157591E+01 0.2568812E-01 -0.2392148E-01 0.1766643E-02
144 1.236340 -1.216966 2.157686 0.2641051E-01 0.1063955E+00 0.1645533E-01 0.1516997E+01 -0.7913392E+01 0.2445765E-01 -0.2231643E-01 0.2141222E-02
145 1.295061 2.143379 -1.152623 0.2635517E-01 0.1033445E+00 0.1500355E-01 0.1556331E+01 -0.4836979E+01 0.2392569E-01 -0.2201524E-01 0.1910450E-02
147 2.156758 1.038077 -1.402009 0.2456815E-01 0.9423253E-01 0.1170313E-01 0.1518331E+01 -0.3303825E+01 0.2166693E-01 -0.1977573E-01 0.1891204E-02
149 2.028912 -2.044905 1.994767 0.1181701E-01 0.5301973E-01 0.1578661E-02 0.7968106E+00 -0.1110778E+01 0.1059690E-01 -0.7938868E-02 0.2658032E-02
150 2.056284 2.025626 -2.034659 0.1217306E-01 0.5770700E-01 0.1940541E-02 0.7692210E+00 -0.1144805E+01 0.1146739E-01 -0.8508037E-02 0.2959357E-02
152 1.926445 -1.767533 -1.847912 0.1397450E-01 0.6359480E-01 0.3218646E-02 0.8785203E+00 -0.1444907E+01 0.1292702E-01 -0.9955343E-02 0.2971678E-02
154 2.157337 -1.354484 1.093361 0.2431569E-01 0.9163953E-01 0.1152281E-01 0.1534645E+01 -0.4052279E+01 0.2113301E-01 -0.1935614E-01 0.1776870E-02
165 3.032091 -0.142500 0.136051 0.5378378E-02 0.2154601E-01 0.5431305E-03 0.5280380E+00 -0.3218977E+01 0.4065047E-02 -0.2743593E-02 0.1321454E-02
168 3.032180 0.117068 -0.117426 0.5403181E-02 0.2171970E-01 0.5829417E-03 0.5278476E+00 -0.5457106E+01 0.4097646E-02 -0.2765366E-02 0.1332280E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
76 -2.410900 -0.004882 0.061528 0.4742843E-02 0.1870059E-01 0.1800256E-03 0.4933507E+00 -0.3047155E+00 0.3501179E-02 -0.2327212E-02 0.1173968E-02
82 -1.121280 1.152610 -1.152343 0.5399298E-02 0.2052304E-01 0.1565204E-03 0.5579565E+00 -0.4267509E+00 0.3897630E-02 -0.2664500E-02 0.1233130E-02
87 -1.158243 -1.157668 1.162085 0.5099350E-02 0.1892612E-01 0.1321264E-03 0.5500594E+00 -0.3312385E+00 0.3588124E-02 -0.2444718E-02 0.1143406E-02
98 -0.019798 0.024089 2.319424 0.4418013E-02 0.1796538E-01 0.1390650E-03 0.4562697E+00 -0.3549722E+00 0.3335775E-02 -0.2180204E-02 0.1155571E-02
102 -0.060176 -2.477593 -0.091661 0.3402849E-02 0.1330302E-01 0.8034126E-04 0.3987806E+00 -0.1396020E+00 0.2438211E-02 -0.1550667E-02 0.8875439E-03
110 -0.230888 -0.493563 -2.737430 0.2727096E-02 0.1074961E-01 0.6607641E-04 0.3412357E+00 -0.5755013E+00 0.1944442E-02 -0.1201480E-02 0.7429614E-03
119 0.953398 -1.165774 -1.289779 0.3919845E-02 0.1499613E-01 0.1044489E-03 0.4477980E+00 -0.6052240E+00 0.2779156E-02 -0.1809280E-02 0.9698757E-03
122 2.279716 -0.015527 -0.004195 0.4118804E-02 0.1670248E-01 0.1142638E-03 0.4366338E+00 -0.2666550E+00 0.3087616E-02 -0.1999612E-02 0.1088004E-02
125 1.930327 -1.946888 1.897343 0.1175939E-01 0.5228443E-01 0.1192557E-02 0.8014608E+00 -0.8343308E+00 0.1046007E-01 -0.7849029E-02 0.2611039E-02
131 1.087889 1.067650 1.089488 0.4425150E-02 0.1725753E-01 0.1091140E-03 0.4762642E+00 -0.2008032E+00 0.3218719E-02 -0.2123056E-02 0.1095663E-02
140 -0.019919 2.296411 0.014800 0.4448723E-02 0.1799225E-01 0.1405607E-03 0.4608787E+00 -0.3587299E+00 0.3344219E-02 -0.2190375E-02 0.1153844E-02
163 1.921574 1.886230 -1.905105 0.1201777E-01 0.5642480E-01 0.1336190E-02 0.7700456E+00 -0.7475610E+00 0.1121454E-01 -0.8322873E-02 0.2891664E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 124 1 13 2.395446 2.397140 30
2 107 1 24 1.886715 1.887028 27
3 175 1 26 1.862835 1.863166 25
4 137 1 33 2.023607 2.024085 27
5 135 1 39 1.972893 1.973406 26
6 176 1 41 1.764470 1.764482 24
7 130 2 13 1.723344 1.723360 23
8 115 2 14 1.693103 1.693169 24
9 129 2 15 1.725512 1.725528 23
10 117 2 16 1.717333 1.717342 23
11 133 3 15 2.362614 2.364202 30
12 121 3 23 1.883810 1.884331 26
13 120 3 25 1.869152 1.869461 25
14 134 3 34 1.993217 1.993782 26
15 141 3 40 2.003534 2.004072 27
16 126 3 43 1.763896 1.763906 24
17 113 4 16 2.419155 2.421569 30
18 139 4 22 2.063925 2.064119 26
19 142 4 27 2.034180 2.034396 25
20 104 4 35 1.971452 1.971721 26
21 112 4 38 1.957359 1.957621 26
22 127 4 44 1.809404 1.809415 27
23 153 5 13 2.447897 2.449993 29
24 164 5 18 2.016405 2.016814 28
25 148 5 28 2.023853 2.024361 25
26 181 5 29 2.012601 2.012901 30
27 162 5 39 1.996663 1.996996 26
28 180 5 45 1.803641 1.803644 24
29 151 6 15 2.469768 2.471369 29
30 170 6 20 1.955623 1.956063 28
31 166 6 27 1.901199 1.901569 25
32 171 6 31 1.898461 1.898958 27
33 157 6 40 1.942038 1.942537 26
34 182 6 46 1.762306 1.762318 24
35 83 7 16 2.411679 2.413505 30
36 70 7 19 1.937646 1.937919 28
37 92 7 25 2.089151 2.089329 29
38 54 7 32 1.987147 1.987405 26
39 93 7 38 2.029777 2.030046 28
40 57 7 47 1.812790 1.812802 25
41 90 8 14 2.363115 2.365763 30
42 74 8 17 1.964551 1.964768 27
43 88 8 26 2.090902 2.091102 28
44 73 8 30 2.014205 2.014626 26
45 81 8 37 2.013345 2.014216 26
46 68 8 48 1.805113 1.805130 26
47 56 9 14 2.398350 2.400843 30
48 79 9 19 2.024380 2.024663 26
49 99 9 23 2.043390 2.043735 27
50 174 9 30 1.934661 1.935104 26
51 77 9 36 1.781613 1.781754 24
52 63 9 49 1.775556 1.775577 24
53 97 10 16 2.429239 2.430968 30
54 78 10 17 1.980394 1.980585 27
55 80 10 24 2.063866 2.064081 27
56 66 10 32 1.987757 1.988031 26
57 84 10 35 2.008581 2.008878 30
58 61 10 50 1.808970 1.808979 26
59 158 11 13 2.473631 2.475244 29
60 173 11 20 1.951565 1.952008 28
61 160 11 22 1.879481 1.879815 26
62 167 11 29 1.940979 1.941491 28
63 136 11 33 1.929981 1.930501 28
64 156 11 51 1.761436 1.761447 23
65 146 12 15 2.474318 2.475820 29
66 159 12 18 1.918060 1.918346 25
67 155 12 21 1.789441 1.789544 25
68 179 12 31 2.095437 2.095874 30
69 161 12 34 1.965687 1.966231 25
70 169 12 42 1.771126 1.771151 25
71 128 14 21 3.325016 3.355693 35
72 85 14 28 3.143461 3.147395 35
73 71 17 19 3.340899 3.347952 35
74 172 18 20 3.280189 3.282432 35
75 105 21 36 3.295855 3.296420 35
76 178 21 52 1.715045 1.717997 25
77 177 28 52 1.003837 1.003891 20
78 118 28 53 1.875226 1.876310 27
79 183 37 53 0.995907 0.995974 19

Timing

Factor
Cpu 220672.34
System 666.85
Elapsed 222503.27


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