GENERAL INFO

Title: /PTaW P01Ta02W07O34-1H-iso-480
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116071
Program: ADF 2019
Author: Buils, Jordi
Formula: HO34PTa2W7
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 0.35
System 0.02
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.03
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -309.5627 eV
Kinetic Energy 349.6115 eV
Coulomb (Steric+OrbInt) Energy 54.7839 eV
XC Energy -378.1432 eV
Solvation -124.7030 eV
Total Bonding Energy -408.0135 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000052935
Orthogonalized Fragments: 0.00038602667805
SCF: 0.00029273819252

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
-26.97547187 -2.28659145 15.50907432 31.19993541

Quadrupole moment

XX YY ZZ XY XZ YZ
75.51765279 80.78842308 1.89152953 1.13210740 -30.36374040 -76.64976018

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.326970 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.966 41.018 207.034 297.018
Internal Energy (kcal.mol-1): 0.889 0.889 108.832 110.609
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 184.827 190.788
G (kJ.mol-1 // kcal.mol-1) -39272.6 // -9386.4

QTAIM

Geometry in the CP search

Atom x y z
W 1.831397 -2.649265 1.712549
W -1.836103 2.493690 -1.878432
W 1.792606 2.501457 1.898827
W 1.658875 2.511268 -1.874990
W -1.690060 2.642945 1.888188
W -0.132776 -0.018206 3.513749
W 3.652904 -0.166440 -0.032068
O 2.862019 -3.779014 -2.875541
O 2.768347 3.784114 -2.419052
O -2.711671 3.915954 2.559321
O 1.265043 -0.989596 0.017778
O -1.313300 -1.016263 -0.002733
O -0.041283 0.839500 -1.263481
O -0.031895 0.832431 1.302504
O -1.473762 -1.132520 3.223912
O 1.217199 -1.319007 -3.004340
O -3.063960 1.329804 1.367275
O 2.938357 1.200444 -1.224141
O -1.616420 -1.192346 -3.534457
O 3.040959 1.226693 1.380117
O -3.102413 1.343308 -1.305982
O 1.262191 -1.156176 2.910432
O -1.634257 3.071227 0.039374
O 0.232597 -3.406780 1.783784
O 1.580706 3.001856 0.074505
O 0.250992 -3.750568 -1.782173
O 3.605165 -1.419162 -1.352476
O 0.138442 -0.071787 -5.453543
O 1.392806 1.553108 -3.413999
O -1.387332 1.566477 3.448384
O 3.539300 -1.369182 1.386633
O -1.386199 1.612985 -3.466449
O 1.307890 1.556902 3.454354
O 0.058867 -0.130984 5.279118
O 0.017355 3.455566 2.144135
O 2.371149 -3.420945 0.076891
O -0.002437 3.425147 -2.025800
O 2.755561 -3.616280 2.885601
O 5.370350 0.279655 -0.006351
O -2.784792 3.859831 -2.495015
O 2.831464 3.785119 2.539586
Ta 1.778830 -2.766006 -1.800566
Ta -0.171822 -0.093612 -3.648460
P -0.101289 -0.140555 0.005128
H -3.064301 1.207715 0.366007

Total CPs

Type CP Number
3,-3 45
3,-1 64
3,+1 28
3,+3 8

CP type: (3,-3) Atom

CP # x y z rho
1 1.831397 -2.649265 1.712549 0.4361415E+07
2 -1.836103 2.493690 -1.878432 0.4361415E+07
3 1.792606 2.501457 1.898827 0.4361415E+07
4 1.658875 2.511268 -1.874990 0.4361415E+07
5 -1.690060 2.642945 1.888188 0.4361415E+07
6 -0.132776 -0.018206 3.513749 0.4361415E+07
7 3.652904 -0.166440 -0.032068 0.4361415E+07
8 2.862019 -3.779014 -2.875541 0.3189998E+03
9 2.768347 3.784114 -2.419052 0.3191512E+03
10 -2.711671 3.915954 2.559321 0.3191829E+03
11 1.265043 -0.989596 0.017778 0.3188064E+03
12 -1.313300 -1.016263 -0.002733 0.3189116E+03
13 -0.041283 0.839500 -1.263481 0.3187968E+03
14 -0.031895 0.832431 1.302504 0.3187975E+03
15 -1.473762 -1.132520 3.223912 0.3192212E+03
16 1.217199 -1.319007 -3.004340 0.3187590E+03
17 -3.063960 1.329804 1.367275 0.3187063E+03
18 2.938357 1.200444 -1.224141 0.3188354E+03
19 -1.616420 -1.192346 -3.534457 0.3190408E+03
20 3.040959 1.226693 1.380117 0.3189092E+03
21 -3.102413 1.343308 -1.305982 0.3191259E+03
22 1.262191 -1.156176 2.910432 0.3188247E+03
23 -1.634257 3.071227 0.039374 0.3188629E+03
24 0.232597 -3.406780 1.783784 0.3192013E+03
25 1.580706 3.001856 0.074505 0.3188796E+03
26 0.250992 -3.750568 -1.782173 0.3190409E+03
27 3.605165 -1.419162 -1.352476 0.3190399E+03
28 0.138442 -0.071787 -5.453543 0.3190002E+03
29 1.392806 1.553108 -3.413999 0.3190244E+03
30 -1.387332 1.566477 3.448384 0.3189014E+03
31 3.539300 -1.369182 1.386633 0.3189651E+03
32 -1.386199 1.612985 -3.466449 0.3188947E+03
33 1.307890 1.556902 3.454354 0.3189571E+03
34 0.058867 -0.130984 5.279118 0.3191434E+03
35 0.017355 3.455566 2.144135 0.3189222E+03
36 2.371149 -3.420945 0.076891 0.3188700E+03
37 -0.002437 3.425147 -2.025800 0.3189191E+03
38 2.755561 -3.616280 2.885601 0.3191370E+03
39 5.370350 0.279655 -0.006351 0.3191491E+03
40 -2.784792 3.859831 -2.495015 0.3191529E+03
41 2.831464 3.785119 2.539586 0.3191598E+03
42 1.778830 -2.766006 -1.800566 0.3882647E+07
43 -0.171822 -0.093612 -3.648460 0.3882647E+07
44 -0.101289 -0.140555 0.005128 0.2439645E+04
45 -3.064301 1.207715 0.366007 0.4325200E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.115934 0.274215 -0.614183 0.6195231E-02 0.2266101E-01 0.8009285E-03 0.6354720E+00 0.4904383E+00 0.4376853E-02 -0.3088454E-02 0.1288399E-02
48 -2.139072 0.251997 0.583300 0.6436565E-02 0.2417088E-01 0.9250330E-03 0.6349568E+00 0.2676056E+00 0.4667958E-02 -0.3293196E-02 0.1374762E-02
50 -0.925187 1.638851 -1.540043 0.3628436E-01 0.1317107E+00 0.4196876E-01 0.2080612E+01 0.2153176E-01 0.3337008E-01 -0.3381247E-01 -0.4423929E-03
53 -0.850665 1.706114 1.569579 0.3579909E-01 0.1308502E+00 0.4058748E-01 0.2047822E+01 0.3484618E-01 0.3297328E-01 -0.3323401E-01 -0.2607293E-03
62 -0.948346 -0.681668 -3.587415 0.1967323E+00 0.7628060E+00 0.2131106E+01 0.6011627E+01 0.5660304E-02 0.3182054E+00 -0.4457093E+00 -0.1275039E+00
63 -0.857768 -0.616120 3.355519 0.2244180E+00 0.8806813E+00 0.2839819E+01 0.6484709E+01 0.7970155E-02 0.3847370E+00 -0.5493036E+00 -0.1645667E+00
65 -0.597400 -0.498438 0.002569 0.2297833E+00 0.1071641E+01 0.3738918E+01 0.5543212E+01 0.6950583E-02 0.4261206E+00 -0.5843310E+00 -0.1582104E+00
66 -0.005227 -0.081355 -4.616268 0.1909419E+00 0.7120610E+00 0.1937188E+01 0.6127235E+01 0.1816982E-01 0.3004670E+00 -0.4229188E+00 -0.1224518E+00
68 0.560302 -0.745496 -3.298401 0.1317444E+00 0.5562152E+00 0.9901345E+00 0.4225944E+01 0.3805455E-02 0.1906415E+00 -0.2422291E+00 -0.5158767E-01
69 -0.494972 -2.197131 2.531989 0.5881709E-02 0.2335885E-01 0.8168545E-03 0.5653719E+00 0.2223925E+01 0.4443410E-02 -0.3047107E-02 0.1396303E-02
72 -0.028938 -0.076994 4.465075 0.2185384E+00 0.8124281E+00 0.2573358E+01 0.6725241E+01 0.1916293E-01 0.3630620E+00 -0.5230169E+00 -0.1599549E+00
73 -0.787704 0.822387 3.461652 0.1173120E+00 0.4553494E+00 0.6943369E+00 0.4254409E+01 0.2383878E-01 0.1566100E+00 -0.1993827E+00 -0.4277266E-01
74 0.968556 -3.055922 1.749671 0.2228169E+00 0.8665114E+00 0.2773881E+01 0.6512569E+01 0.5312198E-02 0.3795525E+00 -0.5424772E+00 -0.1629247E+00
75 -1.200749 -0.920811 1.639348 0.5972724E-02 0.2241799E-01 0.7420244E-03 0.6043713E+00 0.4002406E+01 0.4300865E-02 -0.2997232E-02 0.1303633E-02
76 1.473377 -1.996233 -2.433662 0.1306911E+00 0.5523100E+00 0.9736485E+00 0.4199269E+01 0.4233333E-02 0.1886891E+00 -0.2393007E+00 -0.5061158E-01
77 1.484511 -1.855955 -0.880872 0.2922789E-01 0.1135066E+00 0.2975684E-01 0.1683661E+01 0.5445130E-01 0.2688053E-01 -0.2538443E-01 0.1496106E-02
78 1.515425 -1.786642 0.854850 0.4339577E-01 0.1594412E+00 0.6585257E-01 0.2316105E+01 0.3069920E-01 0.4196030E-01 -0.4406031E-01 -0.2100006E-02
79 1.520560 -1.854811 2.336601 0.1211539E+00 0.5032568E+00 0.7975869E+00 0.4061806E+01 0.4345136E-02 0.1690483E+00 -0.2122823E+00 -0.4323407E-01
81 2.415255 -0.563883 -0.003400 0.3524466E-01 0.1299058E+00 0.3971477E-01 0.2009741E+01 0.4163320E-01 0.3252918E-01 -0.3258191E-01 -0.5272753E-04
88 2.328363 1.810680 -1.516170 0.1386920E+00 0.5822287E+00 0.1080333E+01 0.4398169E+01 0.1311592E-01 0.2037356E+00 -0.2619141E+00 -0.5817844E-01
89 2.451012 1.815696 1.608337 0.1737733E+00 0.7163655E+00 0.1725493E+01 0.5205353E+01 0.2936258E-01 0.2747666E+00 -0.3704417E+00 -0.9567517E-01
91 -0.861040 2.970888 -1.947902 0.1063623E+00 0.4259939E+00 0.5679800E+00 0.3862388E+01 0.1340127E-01 0.1395554E+00 -0.1726123E+00 -0.3305691E-01
93 -1.584194 2.014669 -2.718741 0.1714442E+00 0.6698746E+00 0.1594950E+01 0.5442823E+01 0.4319199E-01 0.2635628E+00 -0.3596569E+00 -0.9609414E-01
94 -1.518995 2.057195 2.707461 0.1514795E+00 0.6017869E+00 0.1235477E+01 0.4929017E+01 0.5207973E-01 0.2238902E+00 -0.2973337E+00 -0.7344351E-01
95 0.645611 0.767077 -3.514160 0.6012449E-01 0.2536942E+00 0.1753116E+00 0.2506427E+01 0.6866187E-02 0.6877677E-01 -0.7413000E-01 -0.5353229E-02
96 -0.111990 0.352929 -2.414770 0.3126006E-01 0.1219564E+00 0.3525220E-01 0.1752769E+01 0.2324536E-01 0.2923280E-01 -0.2797650E-01 0.1256307E-02
97 -0.071642 0.257827 -0.502750 0.1836402E+00 0.5256068E+00 0.1508659E+01 0.7778545E+01 0.7341025E-02 0.2579535E+00 -0.3845052E+00 -0.1265518E+00
98 -0.069984 0.251067 0.526202 0.1764586E+00 0.4627585E+00 0.1273144E+01 0.8266664E+01 0.9970371E-02 0.2365210E+00 -0.3573523E+00 -0.1208313E+00
99 -0.081034 0.396252 2.362396 0.5114711E-01 0.1898486E+00 0.9878384E-01 0.2558042E+01 0.2382309E-01 0.5187645E-01 -0.5629076E-01 -0.4414310E-02
100 0.620675 0.811654 3.465977 0.8907537E-01 0.3587798E+00 0.3845162E+00 0.3412306E+01 0.2189890E-01 0.1108077E+00 -0.1319205E+00 -0.2111278E-01
102 0.797083 1.643075 -1.533856 0.4067776E-01 0.1533713E+00 0.5785190E-01 0.2161711E+01 0.2589633E-01 0.3937623E-01 -0.4040964E-01 -0.1033407E-02
103 0.865808 1.637631 1.577783 0.3412071E-01 0.1246778E+00 0.3598181E-01 0.1983905E+01 0.9742991E-01 0.3108584E-01 -0.3100222E-01 0.8361335E-04
104 2.085321 -3.099603 -0.806904 0.9968437E-01 0.4193064E+00 0.5392029E+00 0.3522033E+01 0.1080501E-01 0.1314182E+00 -0.1580098E+00 -0.2659160E-01
105 2.359951 -3.309018 -2.376756 0.1909399E+00 0.7111230E+00 0.1934570E+01 0.6135213E+01 0.1785655E-01 0.3003076E+00 -0.4228345E+00 -0.1225269E+00
107 2.114228 -3.047609 0.831694 0.1648001E+00 0.6364256E+00 0.1450824E+01 0.5363661E+01 0.3425246E-01 0.2483031E+00 -0.3374997E+00 -0.8919668E-01
108 2.330477 -3.169941 2.344285 0.2186698E+00 0.8059397E+00 0.2559516E+01 0.6786180E+01 0.1579518E-01 0.3622088E+00 -0.5229326E+00 -0.1607238E+00
110 2.726282 -2.054737 -1.559831 0.5569542E-01 0.2347752E+00 0.1474037E+00 0.2384113E+01 0.7862815E-02 0.6245130E-01 -0.6620881E-01 -0.3757504E-02
112 2.718189 -1.966831 1.530774 0.8371737E-01 0.3357969E+00 0.3331803E+00 0.3287728E+01 0.1519740E-01 0.1019665E+00 -0.1199838E+00 -0.1801729E-01
114 3.615329 -0.839212 -0.739318 0.1961157E+00 0.7555382E+00 0.2102943E+01 0.6037782E+01 0.3661859E-01 0.3159970E+00 -0.4431094E+00 -0.1271124E+00
115 3.575501 -0.808797 0.725889 0.1760180E+00 0.6759474E+00 0.1663078E+01 0.5635884E+01 0.3836103E-01 0.2713896E+00 -0.3737924E+00 -0.1024028E+00
117 -0.805282 0.804777 -3.540297 0.9265430E-01 0.3925291E+00 0.4641786E+00 0.3330560E+01 0.9653534E-02 0.1198941E+00 -0.1416559E+00 -0.2176182E-01
122 2.352194 3.193595 2.244672 0.2230770E+00 0.8135255E+00 0.2644478E+01 0.6950243E+01 0.4052655E-02 0.3711793E+00 -0.5389772E+00 -0.1677979E+00
123 2.256258 3.197198 -2.168611 0.2214548E+00 0.8164910E+00 0.2627123E+01 0.6841270E+01 0.4046644E-02 0.3688250E+00 -0.5335272E+00 -0.1647022E+00
124 1.508308 1.988722 -2.693143 0.1906717E+00 0.7364288E+00 0.1981547E+01 0.5910525E+01 0.3863463E-01 0.3040998E+00 -0.4240925E+00 -0.1199926E+00
126 0.451816 -0.477372 0.012682 0.1821501E+00 0.5093528E+00 0.1447078E+01 0.7918508E+01 0.9498880E-02 0.2529469E+00 -0.3785556E+00 -0.1256087E+00
127 0.603212 -0.626804 3.178354 0.1558681E+00 0.6405813E+00 0.1362751E+01 0.4856248E+01 0.1478962E-01 0.2363811E+00 -0.3126169E+00 -0.7623580E-01
128 0.959380 -3.295402 -1.789593 0.1971804E+00 0.7615303E+00 0.2134687E+01 0.6044573E+01 0.6033609E-02 0.3187186E+00 -0.4470546E+00 -0.1283360E+00
129 1.615962 2.755258 -0.838789 0.1174463E+00 0.4905496E+00 0.7435738E+00 0.3956664E+01 0.1255439E-01 0.1626308E+00 -0.2026241E+00 -0.3999336E-01
130 0.765840 2.984987 -1.946890 0.1588280E+00 0.6206756E+00 0.1352573E+01 0.5171623E+01 0.3901279E-01 0.2371918E+00 -0.3192146E+00 -0.8202287E-01
131 1.676022 2.753005 0.922018 0.1551514E+00 0.6397255E+00 0.1346072E+01 0.4825539E+01 0.1172379E-01 0.2352468E+00 -0.3105622E+00 -0.7531538E-01
132 3.318049 0.570390 0.704423 0.9979402E-01 0.4178603E+00 0.5217182E+00 0.3540704E+01 0.5654040E-02 0.1312900E+00 -0.1581150E+00 -0.2682496E-01
133 -2.406954 1.945952 1.593829 0.1366106E+00 0.5151032E+00 0.9445341E+00 0.4847595E+01 0.1074197E+00 0.1898927E+00 -0.2510096E+00 -0.6111688E-01
134 0.848198 2.991380 2.020639 0.1144902E+00 0.4570141E+00 0.6713731E+00 0.4070343E+01 0.1219790E-01 0.1536775E+00 -0.1931015E+00 -0.3942400E-01
135 -1.724136 2.786705 -0.861857 0.1170112E+00 0.4843582E+00 0.7356638E+00 0.3982526E+01 0.1204183E-01 0.1611001E+00 -0.2011106E+00 -0.4001054E-01
136 4.578622 0.073311 -0.018103 0.2211647E+00 0.8099301E+00 0.2605830E+01 0.6881639E+01 0.2482372E-02 0.3672236E+00 -0.5319647E+00 -0.1647411E+00
137 1.520339 1.988574 2.719840 0.1676651E+00 0.6497850E+00 0.1502167E+01 0.5406480E+01 0.4024118E-01 0.2546746E+00 -0.3469029E+00 -0.9222832E-01
138 3.259211 0.561759 -0.655251 0.1367693E+00 0.5749128E+00 0.1046420E+01 0.4351702E+01 0.9364483E-02 0.2000625E+00 -0.2563968E+00 -0.5633431E-01
139 -2.512428 1.873985 -1.563923 0.2050801E+00 0.7930955E+00 0.2307944E+01 0.6196696E+01 0.2273536E-01 0.3369564E+00 -0.4756389E+00 -0.1386825E+00
140 -3.076190 1.269678 -0.183952 0.4825826E-01 0.1288439E+00 0.9651003E-01 0.3421124E+01 0.5238062E-02 0.3984026E-01 -0.4746956E-01 -0.7629298E-02
141 -3.063714 1.236376 0.590814 0.3074296E+00 -0.1507837E+01 0.5160296E+01 -0.6399828E+01 0.5588949E-02 0.1507728E+00 -0.6785048E+00 -0.5277320E+00
142 -0.772604 3.060822 2.018389 0.1555273E+00 0.6272979E+00 0.1320338E+01 0.4941025E+01 0.5272670E-01 0.2336953E+00 -0.3105660E+00 -0.7687078E-01
143 -1.662134 2.851958 0.897275 0.1562580E+00 0.6491667E+00 0.1375119E+01 0.4812017E+01 0.2391591E-01 0.2383528E+00 -0.3144140E+00 -0.7606117E-01
144 -2.347438 3.230147 -2.211215 0.2216282E+00 0.8121445E+00 0.2621735E+01 0.6886867E+01 0.1018014E-01 0.3684045E+00 -0.5337729E+00 -0.1653684E+00
145 -2.241118 3.329459 2.250512 0.2268104E+00 0.8282790E+00 0.2747264E+01 0.7017916E+01 0.3014770E-02 0.3802462E+00 -0.5534226E+00 -0.1731764E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -2.273391 0.376846 -0.068907 0.5466883E-02 0.1998779E-01 0.4023088E-03 0.5848997E+00 -0.1870454E+01 0.3818416E-02 -0.2639886E-02 0.1178530E-02
49 -1.842292 0.448393 -0.719991 0.6018458E-02 0.2308419E-01 0.5652132E-03 0.5944391E+00 -0.2100343E+01 0.4419120E-02 -0.3067194E-02 0.1351926E-02
51 -0.025180 2.063857 2.889359 0.1233723E-01 0.5742769E-01 0.2051858E-02 0.7904140E+00 -0.1204521E+01 0.1146260E-01 -0.8568279E-02 0.2894322E-02
52 0.626766 1.148201 2.367166 0.2470203E-01 0.9865864E-01 0.1384236E-01 0.1463409E+01 -0.6249374E+01 0.2245885E-01 -0.2025305E-01 0.2205806E-02
54 -1.785457 0.473465 0.756370 0.6018181E-02 0.2382172E-01 0.5529272E-03 0.5759908E+00 -0.1784615E+01 0.4541998E-02 -0.3128567E-02 0.1413431E-02
55 1.621917 0.483324 0.849848 0.6547363E-02 0.2615496E-01 0.5087210E-03 0.6037214E+00 -0.1371903E+01 0.5017089E-02 -0.3495439E-02 0.1521650E-02
57 2.176536 -0.029836 2.080173 0.4781294E-02 0.1928616E-01 0.4417025E-03 0.4848527E+00 -0.3903041E+01 0.3603983E-02 -0.2386426E-02 0.1217557E-02
58 2.042346 -0.059304 -2.064367 0.3624347E-02 0.1434733E-01 0.2194154E-03 0.4107318E+00 -0.2380731E+01 0.2636759E-02 -0.1686686E-02 0.9500731E-03
59 0.687202 1.644333 0.022626 0.7769287E-02 0.3252960E-01 0.7849217E-03 0.6456092E+00 -0.1369545E+01 0.6296659E-02 -0.4460918E-02 0.1835741E-02
60 -1.123475 -0.845647 1.646976 0.5967168E-02 0.2266561E-01 0.6638097E-03 0.5968421E+00 -0.5355250E+01 0.4341260E-02 -0.3016117E-02 0.1325143E-02
61 -0.383431 -2.127920 2.549518 0.5868345E-02 0.2452408E-01 0.7318083E-03 0.5364713E+00 -0.3610970E+01 0.4635532E-02 -0.3140045E-02 0.1495487E-02
64 1.548231 0.476609 -0.775996 0.7551894E-02 0.3155906E-01 0.7557864E-03 0.6347202E+00 -0.1392720E+01 0.6094475E-02 -0.4299186E-02 0.1795289E-02
67 0.772166 -0.599656 1.534939 0.9506479E-02 0.4119331E-01 0.1296677E-02 0.7136511E+00 -0.1397352E+01 0.8090454E-02 -0.5882580E-02 0.2207874E-02
70 0.735148 -0.664792 -1.580068 0.7620975E-02 0.3061294E-01 0.7447257E-03 0.6643429E+00 -0.1438155E+01 0.5949553E-02 -0.4245870E-02 0.1703683E-02
82 2.308214 -1.301218 0.767051 0.2278999E-01 0.8714774E-01 0.9984124E-02 0.1448540E+01 -0.3380288E+01 0.1978450E-01 -0.1778206E-01 0.2002436E-02
86 -0.571349 0.914768 -2.514431 0.2079556E-01 0.7516584E-01 0.6541368E-02 0.1441707E+01 -0.2221214E+01 0.1704294E-01 -0.1529441E-01 0.1748525E-02
87 2.505311 1.788886 0.075468 0.1256075E-01 0.6190822E-01 0.2588968E-02 0.7554824E+00 -0.1273982E+01 0.1226681E-01 -0.9056565E-02 0.3210244E-02
90 -2.528884 1.937188 -0.009928 0.1534463E-01 0.7152623E-01 0.4061093E-02 0.9128692E+00 -0.1440963E+01 0.1464163E-01 -0.1140169E-01 0.3239932E-02
92 -0.779809 1.673396 0.024705 0.7502589E-02 0.3098679E-01 0.7193039E-03 0.6394234E+00 -0.1377768E+01 0.5990035E-02 -0.4233372E-02 0.1756663E-02
101 0.433652 0.860977 -2.569199 0.1920847E-01 0.6876151E-01 0.4683533E-02 0.1380667E+01 -0.1761646E+01 0.1541595E-01 -0.1364152E-01 0.1774427E-02
106 1.716761 -2.210596 -0.365767 0.2125009E-01 0.7704466E-01 0.6531011E-02 0.1458160E+01 -0.2028239E+01 0.1752175E-01 -0.1578234E-01 0.1739413E-02
111 3.006200 -2.029079 -0.008583 0.1156851E-01 0.5104382E-01 0.1759806E-02 0.7988513E+00 -0.1270136E+01 0.1020632E-01 -0.7651688E-02 0.2554634E-02
113 0.114218 2.110447 1.701534 0.2103435E-01 0.7768077E-01 0.7851175E-02 0.1421832E+01 -0.3204669E+01 0.1754884E-01 -0.1567748E-01 0.1871357E-02
116 -0.762132 1.273762 2.278786 0.2507133E-01 0.9743191E-01 0.1319219E-01 0.1518942E+01 -0.4568225E+01 0.2240504E-01 -0.2045211E-01 0.1952935E-02
118 -0.018630 2.023212 -2.872289 0.1139211E-01 0.5060072E-01 0.1681277E-02 0.7854710E+00 -0.1243736E+01 0.1008951E-01 -0.7528843E-02 0.2560668E-02
120 -0.206653 2.099370 -1.640811 0.2268394E-01 0.8495544E-01 0.9394005E-02 0.1474414E+01 -0.3163278E+01 0.1937839E-01 -0.1751791E-01 0.1860474E-02
121 -0.027404 3.019927 -0.178871 0.5872771E-02 0.2431407E-01 0.6545331E-03 0.5417852E+00 -0.2434578E+01 0.4601221E-02 -0.3123923E-02 0.1477298E-02
125 2.210366 -1.535902 -0.880420 0.1746147E-01 0.6138899E-01 0.3723312E-02 0.1319240E+01 -0.1766243E+01 0.1360595E-01 -0.1186465E-01 0.1741298E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.678958 1.023427 0.024822 0.4074608E-02 0.1638144E-01 0.1172531E-03 0.4372577E+00 -0.3657288E+00 0.3028695E-02 -0.1962029E-02 0.1066665E-02
71 -0.044025 2.240016 0.011782 0.4386433E-02 0.1829261E-01 0.1352944E-03 0.4427820E+00 -0.3442379E+00 0.3386254E-02 -0.2199354E-02 0.1186900E-02
80 1.718841 -0.073697 -1.737730 0.3412010E-02 0.1390787E-01 0.1065524E-03 0.3831508E+00 -0.2635968E-01 0.2540012E-02 -0.1603057E-02 0.9369554E-03
83 1.727770 0.001790 1.614305 0.4015261E-02 0.1681466E-01 0.1282639E-03 0.4157014E+00 -0.2708889E+00 0.3093688E-02 -0.1983711E-02 0.1109977E-02
84 1.540586 1.018569 0.080317 0.4158733E-02 0.1707325E-01 0.1066115E-03 0.4340756E+00 -0.2883966E+00 0.3154336E-02 -0.2040361E-02 0.1113976E-02
85 -0.020421 1.842737 2.579606 0.1171836E-01 0.5278270E-01 0.1056840E-02 0.7892833E+00 -0.5095828E+00 0.1053297E-01 -0.7870267E-02 0.2662704E-02
109 2.654443 -1.842576 -0.045608 0.1090616E-01 0.4721926E-01 0.9087924E-03 0.7827331E+00 -0.3584740E+00 0.9409879E-02 -0.7014945E-02 0.2394935E-02
119 -0.032817 1.785774 -2.607456 0.1092018E-01 0.4749877E-01 0.9339739E-03 0.7797954E+00 -0.4339086E+00 0.9459767E-02 -0.7044841E-02 0.2414926E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 78 1 13 2.438751 2.440136 27
2 79 1 24 1.997056 1.997441 26
3 74 1 26 1.770611 1.770643 22
4 112 1 33 2.159112 2.159545 25
5 107 1 39 1.887379 1.887747 24
6 108 1 41 1.779114 1.779134 23
7 105 2 5 1.831680 1.831694 24
8 50 3 15 2.517119 2.518333 29
9 139 3 23 1.804056 1.804204 22
10 135 3 25 2.013025 2.013368 25
11 93 3 34 1.870789 1.871139 23
12 91 3 40 2.061955 2.062411 25
13 144 3 43 1.773845 1.773867 22
14 103 4 16 2.543630 2.544643 29
15 89 4 22 1.858081 1.858462 23
16 131 4 27 1.903537 1.903951 23
17 137 4 35 1.883294 1.883760 25
18 134 4 38 2.030275 2.030672 25
19 122 4 44 1.771323 1.771327 24
20 77 5 13 2.593450 2.595304 31
21 76 5 18 1.964257 1.964432 26
22 128 5 28 1.817688 1.817705 22
23 110 5 29 2.313065 2.313368 27
24 104 5 39 2.074761 2.075037 25
25 123 6 8 1.773997 1.774007 23
26 102 6 15 2.461562 2.463000 29
27 88 6 20 1.943949 1.944407 25
28 129 6 27 2.011794 2.012227 24
29 124 6 31 1.832325 1.832578 23
30 130 6 40 1.902071 1.902471 23
31 145 7 9 1.764840 1.764850 23
32 53 7 16 2.523985 2.525097 29
33 133 7 19 1.970606 1.971341 24
34 143 7 25 1.898592 1.899131 23
35 94 7 32 1.919542 1.920115 25
36 142 7 38 1.908174 1.908647 25
37 99 10 16 2.371363 2.372587 27
38 63 10 17 1.767468 1.767525 22
39 127 10 24 1.898657 1.899057 24
40 73 10 32 2.022227 2.022715 25
41 100 10 35 2.135418 2.135869 28
42 72 10 37 1.779319 1.779333 23
43 81 11 13 2.526253 2.527560 29
44 138 11 20 1.949356 1.949793 23
45 132 11 22 2.075948 2.076291 25
46 114 11 29 1.820734 1.820956 23
47 115 11 33 1.863386 1.863766 23
48 136 11 42 1.774621 1.774635 23
49 96 12 15 2.564345 2.566091 29
50 68 12 18 1.961087 1.961264 27
51 62 12 21 1.818537 1.818562 23
52 66 12 30 1.831684 1.831695 23
53 95 12 31 2.283576 2.283873 28
54 117 12 34 2.102454 2.102737 25
55 126 13 36 1.608694 1.608762 21
56 75 14 17 3.232724 3.282159 35
57 48 14 19 3.231990 3.258687 35
58 46 14 23 3.235268 3.254160 35
59 65 14 36 1.495291 1.495298 21
60 97 15 36 1.604206 1.604294 21
61 98 16 36 1.623176 1.623196 23
62 69 17 26 3.187144 3.205589 35
63 141 19 45 1.008683 1.008747 18
64 140 23 45 1.677911 1.680325 24

Timing

Factor
Cpu 35373.84
System 437.04
Elapsed 36508.65


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