GENERAL INFO

Title: /SiMoW Si01Mo01W08O34-1H-iso-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114694
Program: ADF 2019
Author: Buils, Jordi
Formula: HMoO34SiW8
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: -9
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 0.33
System 0.01
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.57
System 0.01
Elapsed 0.62

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.02
Elapsed 0.73

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.03
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -309.4744 eV
Kinetic Energy 352.4727 eV
Coulomb (Steric+OrbInt) Energy 18.9127 eV
XC Energy -365.7383 eV
Solvation -101.2315 eV
Total Bonding Energy -405.0588 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000064530
Orthogonalized Fragments: 0.00037740206364
SCF: 0.00026825683996

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
-23.01556066 -16.84969869 1.00464602 28.54185859

Quadrupole moment

XX YY ZZ XY XZ YZ
54.88978079 63.94241067 -2.54288291 -3.08944260 3.93841963 -51.80033819

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.360060 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.853 40.862 199.576 289.291
Internal Energy (kcal.mol-1): 0.889 0.889 109.061 110.839
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 184.322 190.284
G (kJ.mol-1 // kcal.mol-1) -38976.9 // -9315.7

QTAIM

Geometry in the CP search

Atom x y z
W 1.716709 -2.583151 1.711979
W -1.804646 2.516930 -1.903881
W 1.700790 2.534655 1.881927
W 1.697830 -2.603348 -1.684069
W 1.713210 2.562032 -1.903373
W -1.774712 2.459516 1.834657
W -0.119629 0.076545 3.592113
W -0.120178 0.069535 -3.563253
O 2.631379 -3.633281 -2.793578
O 2.865325 3.780462 -2.476070
O -2.816063 3.757379 2.449652
O 1.110635 -1.130085 -0.018443
O -1.605246 -0.855563 0.110206
O -0.125170 0.889034 -1.375570
O -0.061345 0.915906 1.352370
O -1.453689 -1.051047 3.293746
O 1.229230 -1.155141 -2.871010
O -2.927640 1.135616 1.442789
O 2.949227 1.187057 -1.278216
O -1.464667 -1.045443 -3.272237
O 2.947387 1.198983 1.312129
O -3.135725 1.376187 -1.640992
O 1.238289 -1.129456 2.895218
O -1.631625 2.998090 -0.036772
O 0.128625 -3.362344 1.732465
O 1.603228 3.008983 -0.006645
O 0.111238 -3.385002 -1.700261
O 3.502853 -1.422111 -1.342879
O 0.152833 -0.113351 -5.310586
O 1.438488 1.530201 -3.447740
O -1.293282 1.644923 3.565548
O 3.477861 -1.396386 1.345707
O -1.255460 1.666602 -3.592631
O 1.389498 1.566426 3.469018
O 0.136965 -0.097639 5.341101
O 0.008987 3.437802 2.083725
O 2.275138 -3.405898 0.013832
O 0.081499 3.467918 -2.135349
O 2.648489 -3.608545 2.825172
O 5.372845 0.256891 -0.002057
O -2.652751 3.940936 -2.542348
O 2.795691 3.798874 2.468258
Mo 3.651453 -0.133443 -0.016301
Si -0.154029 -0.060542 -0.001772
H -2.204549 -0.213211 0.592522

Total CPs

Type CP Number
3,-3 45
3,+3 9
3,-1 64
3,+1 29

CP type: (3,-3) Atom

CP # x y z rho
1 1.716709 -2.583151 1.711979 0.4361415E+07
2 -1.804646 2.516930 -1.903881 0.4361415E+07
3 1.700790 2.534655 1.881927 0.4361415E+07
4 1.697830 -2.603348 -1.684069 0.4361415E+07
5 1.713210 2.562032 -1.903373 0.4361415E+07
6 -1.774712 2.459516 1.834657 0.4361415E+07
7 -0.119629 0.076545 3.592113 0.4361415E+07
8 -0.120178 0.069535 -3.563253 0.4361415E+07
9 2.631379 -3.633281 -2.793578 0.3191523E+03
10 2.865325 3.780462 -2.476070 0.3191569E+03
11 -2.816063 3.757379 2.449652 0.3191646E+03
12 1.110635 -1.130085 -0.018443 0.3186664E+03
13 -1.605246 -0.855563 0.110206 0.3185739E+03
14 -0.125170 0.889034 -1.375570 0.3186978E+03
15 -0.061345 0.915906 1.352370 0.3186938E+03
16 -1.453689 -1.051047 3.293746 0.3192172E+03
17 1.229230 -1.155141 -2.871010 0.3188169E+03
18 -2.927640 1.135616 1.442789 0.3191516E+03
19 2.949227 1.187057 -1.278216 0.3189180E+03
20 -1.464667 -1.045443 -3.272237 0.3192141E+03
21 2.947387 1.198983 1.312129 0.3189189E+03
22 -3.135725 1.376187 -1.640992 0.3192134E+03
23 1.238289 -1.129456 2.895218 0.3188152E+03
24 -1.631625 2.998090 -0.036772 0.3188231E+03
25 0.128625 -3.362344 1.732465 0.3192151E+03
26 1.603228 3.008983 -0.006645 0.3188643E+03
27 0.111238 -3.385002 -1.700261 0.3192106E+03
28 3.502853 -1.422111 -1.342879 0.3190744E+03
29 0.152833 -0.113351 -5.310586 0.3191517E+03
30 1.438488 1.530201 -3.447740 0.3189624E+03
31 -1.293282 1.644923 3.565548 0.3188918E+03
32 3.477861 -1.396386 1.345707 0.3190575E+03
33 -1.255460 1.666602 -3.592631 0.3188845E+03
34 1.389498 1.566426 3.469018 0.3189561E+03
35 0.136965 -0.097639 5.341101 0.3191541E+03
36 0.008987 3.437802 2.083725 0.3189265E+03
37 2.275138 -3.405898 0.013832 0.3188929E+03
38 0.081499 3.467918 -2.135349 0.3189558E+03
39 2.648489 -3.608545 2.825172 0.3191547E+03
40 5.372845 0.256891 -0.002057 0.3192711E+03
41 -2.652751 3.940936 -2.542348 0.3191542E+03
42 2.795691 3.798874 2.468258 0.3191592E+03
43 3.651453 -0.133443 -0.016301 0.1240652E+06
44 -0.154029 -0.060542 -0.001772 0.1943367E+04
45 -2.204549 -0.213211 0.592522 0.4367130E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.928973 1.038632 -0.201464 0.4195232E-02 0.1677660E-01 0.1161616E-03 0.4482317E+00 -0.4467169E+00 0.3109424E-02 -0.2024700E-02 0.1084725E-02
58 1.621313 -0.010979 -1.530425 0.4050150E-02 0.1671754E-01 0.1251226E-03 0.4241890E+00 -0.2845978E+00 0.3081731E-02 -0.1984078E-02 0.1097653E-02
61 1.650064 -0.050235 1.499054 0.4071096E-02 0.1671253E-01 0.1201734E-03 0.4279796E+00 -0.3014486E+00 0.3083448E-02 -0.1988763E-02 0.1094685E-02
74 -1.697462 -0.131847 1.850161 0.5083880E-02 0.2007746E-01 0.2331900E-03 0.5158972E+00 -0.6397824E+00 0.3777823E-02 -0.2536281E-02 0.1241542E-02
75 1.497605 0.980806 -0.010166 0.3980391E-02 0.1510672E-01 0.8696223E-04 0.4560220E+00 -0.2554017E+00 0.2804828E-02 -0.1832976E-02 0.9718517E-03
81 -0.011647 2.254659 -0.035467 0.4508019E-02 0.1864412E-01 0.1489275E-03 0.4546887E+00 -0.2958994E+00 0.3460572E-02 -0.2260116E-02 0.1200457E-02
88 0.028304 1.924837 -2.689319 0.1201952E-01 0.5414675E-01 0.1216361E-02 0.8026374E+00 -0.6856405E+00 0.1083530E-01 -0.8133913E-02 0.2701387E-02
97 0.007052 1.931386 2.706139 0.1230968E-01 0.5617673E-01 0.1355012E-02 0.8050100E+00 -0.7795727E+00 0.1124707E-01 -0.8449964E-02 0.2797110E-02
136 2.626174 -1.819517 -0.001797 0.1132400E-01 0.5069275E-01 0.9951700E-03 0.7762482E+00 -0.5878046E+00 0.1008838E-01 -0.7503575E-02 0.2584806E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -2.966038 1.294087 -0.101807 0.7112826E-02 0.2745045E-01 0.1252010E-02 0.6603902E+00 0.3835999E+00 0.5330409E-02 -0.3798205E-02 0.1532204E-02
48 -2.321539 0.356369 -0.726878 0.6195371E-02 0.2347203E-01 0.8762952E-03 0.6135378E+00 0.3326941E+00 0.4512046E-02 -0.3156084E-02 0.1355962E-02
53 -2.387901 1.742088 1.622090 0.2076932E+00 0.8100959E+00 0.2384738E+01 0.6196033E+01 0.3069483E-01 0.3441569E+00 -0.4857898E+00 -0.1416329E+00
54 -2.519954 1.899612 -1.762747 0.2217007E+00 0.8689997E+00 0.2759047E+01 0.6439794E+01 0.8785505E-02 0.3780074E+00 -0.5387649E+00 -0.1607575E+00
64 1.387471 -1.821876 0.830070 0.5506783E-01 0.2080106E+00 0.1188113E+00 0.2640530E+01 0.1127963E-01 0.5755418E-01 -0.6310572E-01 -0.5551538E-02
65 -1.467971 -0.843639 1.723734 0.6508121E-02 0.2459849E-01 0.9730659E-03 0.6355221E+00 0.2714708E+00 0.4751119E-02 -0.3352615E-02 0.1398504E-02
66 1.437618 -1.828840 -2.305652 0.1434619E+00 0.5951715E+00 0.1152237E+01 0.4551964E+01 0.7091761E-02 0.2120786E+00 -0.2753643E+00 -0.6328569E-01
67 1.378716 -1.830033 -0.833471 0.6020268E-01 0.2312359E+00 0.1492070E+00 0.2755821E+01 0.1531208E-01 0.6509117E-01 -0.7237337E-01 -0.7282203E-02
68 1.451173 -1.806265 2.331430 0.1418483E+00 0.5890261E+00 0.1124644E+01 0.4513554E+01 0.6253172E-02 0.2089461E+00 -0.2706356E+00 -0.6168955E-01
69 2.202749 -3.157505 -2.280498 0.2187309E+00 0.8256556E+00 0.2608784E+01 0.6627215E+01 0.1982233E-01 0.3656008E+00 -0.5247878E+00 -0.1591869E+00
70 2.220403 -3.135286 2.310613 0.2194924E+00 0.8237386E+00 0.2617345E+01 0.6681226E+01 0.1940830E-01 0.3666057E+00 -0.5272768E+00 -0.1606711E+00
72 -0.948648 1.673813 -1.612467 0.4853106E-01 0.1785023E+00 0.8504980E-01 0.2492694E+01 0.9894731E-02 0.4829004E-01 -0.5195450E-01 -0.3664459E-02
76 0.671697 0.860819 3.510751 0.9164252E-01 0.3686193E+00 0.4084048E+00 0.3482278E+01 0.2078477E-01 0.1149213E+00 -0.1376879E+00 -0.2276651E-01
86 0.695991 0.838636 -3.485954 0.8826610E-01 0.3539806E+00 0.3744827E+00 0.3406358E+01 0.1973958E-01 0.1092378E+00 -0.1299804E+00 -0.2074264E-01
91 -0.804903 3.002904 -2.019650 0.9124924E-01 0.3677707E+00 0.4053839E+00 0.3465384E+01 0.1799011E-01 0.1143979E+00 -0.1368531E+00 -0.2245523E-01
92 2.365950 -0.663914 -0.018090 0.2214567E-01 0.8319953E-01 0.1266373E-01 0.1446462E+01 0.1018406E+00 0.1888096E-01 -0.1696204E-01 0.1918922E-02
93 3.554100 -0.816933 -0.717212 0.1686278E+00 0.6439661E+00 0.1492162E+01 0.5507638E+01 0.4849787E-01 0.2551082E+00 -0.3492249E+00 -0.9411667E-01
94 3.539777 -0.802081 0.703571 0.1643119E+00 0.6297087E+00 0.1414061E+01 0.5394133E+01 0.4435848E-01 0.2464820E+00 -0.3355368E+00 -0.8905479E-01
95 -1.696386 2.731460 0.837508 0.1356923E+00 0.5630523E+00 0.1018364E+01 0.4385204E+01 0.9539853E-02 0.1967212E+00 -0.2526793E+00 -0.5595810E-01
99 1.556604 2.000747 -2.719193 0.1699955E+00 0.6569905E+00 0.1548312E+01 0.5471627E+01 0.4015764E-01 0.2592820E+00 -0.3543164E+00 -0.9503441E-01
100 1.524003 2.008096 2.720343 0.1667623E+00 0.6485251E+00 0.1492155E+01 0.5368459E+01 0.4393551E-01 0.2531534E+00 -0.3441755E+00 -0.9102210E-01
101 0.777873 1.699473 -1.621738 0.3490623E-01 0.1269068E+00 0.3722728E-01 0.2024416E+01 0.2470627E-01 0.3185581E-01 -0.3198491E-01 -0.1291081E-03
102 2.635783 -1.974547 -1.493873 0.7879786E-01 0.3142067E+00 0.2894396E+00 0.3176302E+01 0.1673755E-01 0.9395174E-01 -0.1093518E+00 -0.1540008E-01
104 4.569436 0.074002 -0.008686 0.2119408E+00 0.7514181E+00 0.2308335E+01 0.6909117E+01 0.1314688E-02 0.3415545E+00 -0.4952545E+00 -0.1537000E+00
105 -1.710305 2.757740 -0.907929 0.1416770E+00 0.5846431E+00 0.1113842E+01 0.4538243E+01 0.6731472E-02 0.2079927E+00 -0.2698246E+00 -0.6183192E-01
106 0.793437 3.001272 1.981745 0.1494428E+00 0.5814223E+00 0.1174797E+01 0.4987845E+01 0.4042949E-01 0.2177389E+00 -0.2901222E+00 -0.7238333E-01
107 -0.015439 2.967215 -0.006564 0.5750127E-02 0.2317235E-01 0.7481891E-03 0.5488313E+00 0.3080071E+01 0.4391962E-02 -0.2990838E-02 0.1401124E-02
108 2.632783 -1.950409 1.508049 0.8455162E-01 0.3396009E+00 0.3419949E+00 0.3305072E+01 0.1743926E-01 0.1033670E+00 -0.1218339E+00 -0.1846681E-01
109 2.359175 1.827658 -1.557783 0.1364007E+00 0.5719341E+00 0.1035337E+01 0.4354732E+01 0.1372345E-01 0.1990982E+00 -0.2552128E+00 -0.5611465E-01
110 2.354407 1.819199 1.563797 0.1505749E+00 0.6255171E+00 0.1269544E+01 0.4694919E+01 0.2216405E-01 0.2266175E+00 -0.2968558E+00 -0.7023825E-01
111 3.264978 0.564532 -0.670379 0.1270813E+00 0.5283424E+00 0.8671380E+00 0.4189550E+01 0.1378120E-01 0.1802869E+00 -0.2284883E+00 -0.4820133E-01
112 3.265486 0.568054 0.671733 0.1120000E+00 0.4620208E+00 0.6523126E+00 0.3881343E+01 0.9910240E-02 0.1517227E+00 -0.1879402E+00 -0.3621748E-01
113 -0.824855 2.961916 1.960149 0.1104018E+00 0.4387713E+00 0.6104079E+00 0.3990265E+01 0.2556888E-01 0.1460791E+00 -0.1824654E+00 -0.3638629E-01
114 -2.425708 0.250336 0.877509 0.4044195E-01 0.1171472E+00 0.6689912E-01 0.2802860E+01 0.2977143E-01 0.3320567E-01 -0.3712453E-01 -0.3918866E-02
115 0.027712 -0.027105 -4.504639 0.2190879E+00 0.8234054E+00 0.2609475E+01 0.6663412E+01 0.1987892E-01 0.3658463E+00 -0.5258412E+00 -0.1599949E+00
116 -0.845511 -0.530066 -3.404022 0.2228011E+00 0.8716657E+00 0.2785976E+01 0.6473293E+01 0.8726088E-02 0.3803838E+00 -0.5428511E+00 -0.1624673E+00
117 -0.756408 -0.380178 0.048022 0.1394115E+00 0.7076154E+00 0.1587108E+01 0.3650176E+01 0.8509454E-01 0.2255576E+00 -0.2742113E+00 -0.4865374E-01
118 0.842152 -3.024250 -1.690605 0.2239557E+00 0.8687174E+00 0.2801906E+01 0.6551464E+01 0.9518556E-02 0.3819267E+00 -0.5466740E+00 -0.1647473E+00
119 0.860134 -3.002470 1.720414 0.2237096E+00 0.8727579E+00 0.2806389E+01 0.6509191E+01 0.1001447E-01 0.3821658E+00 -0.5461422E+00 -0.1639763E+00
120 0.802558 1.697863 1.592355 0.4244786E-01 0.1596184E+00 0.6282568E-01 0.2229923E+01 0.1169973E-01 0.4143377E-01 -0.4296294E-01 -0.1529164E-02
122 0.834148 3.032809 -2.019954 0.1683137E+00 0.6551705E+00 0.1525325E+01 0.5396653E+01 0.3904103E-01 0.2565171E+00 -0.3492415E+00 -0.9272446E-01
123 -2.260486 3.284661 -2.248812 0.2201936E+00 0.8199912E+00 0.2619563E+01 0.6747535E+01 0.1858227E-01 0.3672035E+00 -0.5294092E+00 -0.1622057E+00
124 -2.334934 3.158648 2.167076 0.2211008E+00 0.8345761E+00 0.2668724E+01 0.6675204E+01 0.1204975E-01 0.3712196E+00 -0.5337951E+00 -0.1625756E+00
125 -0.899083 1.657644 1.566263 0.5368430E-01 0.2014886E+00 0.1097105E+00 0.2612813E+01 0.1888507E-01 0.5551692E-01 -0.6066171E-01 -0.5144783E-02
126 -1.501230 2.056387 -2.789197 0.1344798E+00 0.5183303E+00 0.9317884E+00 0.4692833E+01 0.3797956E-01 0.1877400E+00 -0.2458973E+00 -0.5815737E-01
127 -1.507190 2.018832 2.743139 0.1331077E+00 0.5168909E+00 0.9142226E+00 0.4626149E+01 0.4329503E-01 0.1857824E+00 -0.2423421E+00 -0.5655968E-01
128 1.998556 -3.013202 -0.775357 0.1361188E+00 0.5238921E+00 0.9572547E+00 0.4737705E+01 0.4454507E-01 0.1907340E+00 -0.2504949E+00 -0.5976092E-01
129 2.007111 -3.003640 0.803285 0.1351176E+00 0.5191987E+00 0.9405150E+00 0.4722072E+01 0.4237453E-01 0.1886870E+00 -0.2475743E+00 -0.5888733E-01
130 -0.115739 0.342024 0.555835 0.1331919E+00 0.6745716E+00 0.1414545E+01 0.3548527E+01 0.4041616E-02 0.2121676E+00 -0.2556923E+00 -0.4352468E-01
131 -0.091194 0.489165 2.429867 0.4915787E-01 0.1811273E+00 0.8775592E-01 0.2509676E+01 0.1140160E-01 0.4912833E-01 -0.5297484E-01 -0.3846513E-02
132 -0.120534 0.472977 -2.423927 0.5583711E-01 0.2095778E+00 0.1214880E+00 0.2682087E+01 0.1226241E-01 0.5835071E-01 -0.6430697E-01 -0.5956261E-02
134 1.653961 2.782922 -0.891761 0.1366127E+00 0.5692354E+00 0.1033484E+01 0.4386719E+01 0.1414012E-01 0.1989174E+00 -0.2555259E+00 -0.5660855E-01
135 1.647529 2.770647 0.874433 0.1372735E+00 0.5753592E+00 0.1050805E+01 0.4375074E+01 0.1178506E-01 0.2007782E+00 -0.2577165E+00 -0.5693835E-01
137 0.594309 -0.564794 3.209253 0.1380364E+00 0.5716480E+00 0.1058682E+01 0.4444341E+01 0.4949686E-02 0.2011329E+00 -0.2593539E+00 -0.5822095E-01
138 2.333756 3.218885 -2.212698 0.2226524E+00 0.8133871E+00 0.2639578E+01 0.6929389E+01 0.4132524E-03 0.3704094E+00 -0.5374719E+00 -0.1670626E+00
139 2.290133 3.215977 2.198502 0.2223517E+00 0.8217122E+00 0.2656793E+01 0.6843751E+01 0.9895924E-03 0.3712684E+00 -0.5371088E+00 -0.1658404E+00
140 -0.737887 0.910582 3.560080 0.1379502E+00 0.5305484E+00 0.9826785E+00 0.4783644E+01 0.3985583E-01 0.1941729E+00 -0.2557086E+00 -0.6153574E-01
141 0.366298 -0.504938 -0.010868 0.1376931E+00 0.7178387E+00 0.1578729E+01 0.3524573E+01 0.1853206E-01 0.2250596E+00 -0.2706595E+00 -0.4559990E-01
142 0.589477 -0.580877 -3.182689 0.1365491E+00 0.5666865E+00 0.1036692E+01 0.4403030E+01 0.4429103E-02 0.1984118E+00 -0.2551520E+00 -0.5674020E-01
143 0.019300 -0.015880 4.534737 0.2201498E+00 0.8194860E+00 0.2617421E+01 0.6749457E+01 0.1903644E-01 0.3670429E+00 -0.5292143E+00 -0.1621714E+00
144 -0.142228 0.329378 -0.568928 0.1338514E+00 0.6776795E+00 0.1427088E+01 0.3561453E+01 0.8254071E-02 0.2135101E+00 -0.2576003E+00 -0.4409020E-01
145 -0.839539 -0.529480 3.428818 0.2220432E+00 0.8709163E+00 0.2769467E+01 0.6442176E+01 0.8069585E-02 0.3789276E+00 -0.5401260E+00 -0.1611985E+00
146 -0.718340 0.918967 -3.561018 0.1374702E+00 0.5317809E+00 0.9813684E+00 0.4744908E+01 0.4472934E-01 0.1937656E+00 -0.2545861E+00 -0.6082041E-01
147 -2.068796 -0.355633 0.484261 0.3139662E+00 -0.1574301E+01 0.5379363E+01 -0.6348387E+01 0.6204810E-02 0.1540445E+00 -0.7016644E+00 -0.5476198E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -2.746599 1.553417 -0.090747 0.6842277E-02 0.2971546E-01 0.8758512E-03 0.5718716E+00 -0.1835930E+01 0.5660635E-02 -0.3892407E-02 0.1768229E-02
50 -2.594816 0.658790 -0.252129 0.5327695E-02 0.2016574E-01 0.3852275E-03 0.5553473E+00 -0.1708689E+01 0.3827581E-02 -0.2613727E-02 0.1213854E-02
51 -0.810268 1.624567 -0.013278 0.8833698E-02 0.3498872E-01 0.9374910E-03 0.7434573E+00 -0.1402416E+01 0.6915313E-02 -0.5083445E-02 0.1831868E-02
52 -1.941916 0.513921 -0.847913 0.5843117E-02 0.2259623E-01 0.5023479E-03 0.5780759E+00 -0.1808247E+01 0.4310302E-02 -0.2971547E-02 0.1338755E-02
55 2.487119 1.784416 0.010072 0.1267691E-01 0.6328192E-01 0.2669991E-02 0.7505086E+00 -0.1253433E+01 0.1252589E-01 -0.9231295E-02 0.3294592E-02
56 0.700452 -0.573568 1.510651 0.8986720E-02 0.3682592E-01 0.1031695E-02 0.7268782E+00 -0.1396132E+01 0.7252984E-02 -0.5299489E-02 0.1953495E-02
57 2.411400 -1.011433 -0.442286 0.1971320E-01 0.7124727E-01 0.6329440E-02 0.1391363E+01 -0.2855757E+01 0.1600499E-01 -0.1419817E-01 0.1806823E-02
59 1.526157 0.429015 -0.781545 0.6234199E-02 0.2324770E-01 0.4368968E-03 0.6259422E+00 -0.1459641E+01 0.4480938E-02 -0.3149951E-02 0.1330987E-02
60 1.568953 0.395451 0.753916 0.6247045E-02 0.2341360E-01 0.4375421E-03 0.6236429E+00 -0.1444679E+01 0.4510672E-02 -0.3167944E-02 0.1342728E-02
62 2.139556 -0.085857 -1.985793 0.4984884E-02 0.2031029E-01 0.4947401E-03 0.4935398E+00 -0.4238589E+01 0.3802712E-02 -0.2527852E-02 0.1274860E-02
63 1.646580 -2.263074 0.055431 0.3049848E-01 0.1220238E+00 0.2072015E-01 0.1681249E+01 -0.4620895E+01 0.2888532E-01 -0.2726469E-01 0.1620633E-02
71 0.666600 -0.572404 -1.522582 0.9445770E-02 0.3898044E-01 0.1157815E-02 0.7461544E+00 -0.1398137E+01 0.7708632E-02 -0.5672155E-02 0.2036477E-02
73 -1.540941 0.578388 0.992141 0.1264156E-01 0.5177923E-01 0.1985700E-02 0.9129742E+00 -0.1361679E+01 0.1059958E-01 -0.8254361E-02 0.2345223E-02
77 0.659253 1.659788 -0.040749 0.7344953E-02 0.2875141E-01 0.6304454E-03 0.6651747E+00 -0.1398192E+01 0.5588765E-02 -0.3989677E-02 0.1599088E-02
78 -1.177987 -0.583033 1.723813 0.6203259E-02 0.2393208E-01 0.5536796E-03 0.6030212E+00 -0.1763719E+01 0.4589995E-02 -0.3196970E-02 0.1393026E-02
79 0.052317 2.086125 -2.908555 0.1225221E-01 0.5637290E-01 0.1911501E-02 0.7959760E+00 -0.1170710E+01 0.1126513E-01 -0.8437032E-02 0.2828097E-02
80 -0.062485 2.159459 -1.744221 0.2362513E-01 0.8917654E-01 0.1098374E-01 0.1503095E+01 -0.4317504E+01 0.2044779E-01 -0.1860144E-01 0.1846346E-02
82 0.002876 2.155048 1.706901 0.2689385E-01 0.1045677E+00 0.1537430E-01 0.1590880E+01 -0.4874203E+01 0.2435939E-01 -0.2257686E-01 0.1782530E-02
83 0.017687 2.066219 2.874394 0.1242826E-01 0.5763465E-01 0.1918649E-02 0.7972845E+00 -0.1135524E+01 0.1152041E-01 -0.8632156E-02 0.2888254E-02
84 -0.014250 2.975750 -0.268080 0.5697122E-02 0.2354515E-01 0.6182679E-03 0.5318685E+00 -0.2593202E+01 0.4445980E-02 -0.3005673E-02 0.1440307E-02
85 -0.017482 2.970233 0.191745 0.5724715E-02 0.2363043E-01 0.6448147E-03 0.5342339E+00 -0.3115906E+01 0.4464412E-02 -0.3021217E-02 0.1443195E-02
87 2.167596 -0.091408 2.003367 0.5159563E-02 0.2098123E-01 0.5139944E-03 0.5059845E+00 -0.3198603E+01 0.3939212E-02 -0.2633117E-02 0.1306095E-02
89 0.650681 1.217367 -2.383067 0.2461223E-01 0.9378872E-01 0.1235438E-01 0.1530080E+01 -0.4897080E+01 0.2161080E-01 -0.1977441E-01 0.1836385E-02
90 2.405121 -1.002358 0.417154 0.1968902E-01 0.7124279E-01 0.6334522E-02 0.1388606E+01 -0.2863638E+01 0.1599581E-01 -0.1418091E-01 0.1814892E-02
96 -1.848932 -0.232018 1.864104 0.5109466E-02 0.1965963E-01 0.2967506E-03 0.5312886E+00 -0.1281316E+01 0.3711810E-02 -0.2508713E-02 0.1203097E-02
98 -0.688080 1.215154 2.445907 0.2769459E-01 0.1038505E+00 0.1476985E-01 0.1682143E+01 -0.3861002E+01 0.2458722E-01 -0.2321182E-01 0.1375399E-02
103 2.925038 -2.009831 0.001096 0.1179651E-01 0.5449692E-01 0.1834917E-02 0.7729721E+00 -0.1197777E+01 0.1083801E-01 -0.8051793E-02 0.2786219E-02
121 -0.759384 1.302153 -2.411131 0.2831918E-01 0.1087471E+00 0.1623512E-01 0.1667234E+01 -0.4029980E+01 0.2567898E-01 -0.2417117E-01 0.1507808E-02
133 0.581949 1.131287 2.471608 0.2544507E-01 0.9660561E-01 0.1249938E-01 0.1570183E+01 -0.3507467E+01 0.2242129E-01 -0.2069117E-01 0.1730116E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 64 1 13 2.339463 2.340214 31
2 68 1 24 1.934469 1.934865 26
3 119 1 26 1.769059 1.769091 24
4 108 1 33 2.155046 2.155466 25
5 129 1 39 1.967856 1.968326 23
6 70 1 41 1.777315 1.777329 23
7 69 2 5 1.778562 1.778577 22
8 72 3 15 2.397873 2.398670 27
9 54 3 23 1.772619 1.772667 22
10 105 3 25 1.935858 1.936260 25
11 126 3 34 1.968893 1.969375 24
12 91 3 40 2.124970 2.125422 29
13 123 3 43 1.776152 1.776169 22
14 120 4 16 2.450694 2.451255 27
15 110 4 22 1.913817 1.914296 23
16 135 4 27 1.949670 1.950076 23
17 100 4 35 1.885001 1.885381 27
18 106 4 38 1.928366 1.928815 27
19 139 4 44 1.772242 1.772244 21
20 67 5 13 2.299916 2.300570 27
21 66 5 18 1.930211 1.930608 24
22 118 5 28 1.768762 1.768781 22
23 102 5 29 2.183997 2.184400 25
24 128 5 39 1.964750 1.965218 23
25 138 6 8 1.771983 1.771986 21
26 101 6 15 2.541090 2.541540 29
27 109 6 20 1.951695 1.952200 25
28 134 6 27 1.951778 1.952234 26
29 99 6 31 1.877556 1.877926 23
30 122 6 40 1.880671 1.881050 24
31 124 7 9 1.774001 1.774014 23
32 125 7 16 2.356047 2.356733 27
33 53 7 19 1.798754 1.798905 22
34 95 7 25 1.952635 1.952961 23
35 127 7 32 1.972643 1.973063 23
36 113 7 38 2.049552 2.049982 24
37 131 10 16 2.392566 2.393342 27
38 145 10 17 1.772062 1.772110 22
39 137 10 24 1.945262 1.945588 23
40 140 10 32 1.959075 1.959533 23
41 76 10 35 2.124232 2.124663 27
42 143 10 37 1.776271 1.776287 23
43 92 11 13 2.729296 2.730311 31
44 111 11 20 1.956853 1.957534 23
45 112 11 22 2.008929 2.009577 23
46 93 11 29 1.855413 1.855902 22
47 94 11 33 1.865536 1.866098 23
48 104 11 42 1.765149 1.765186 22
49 132 12 15 2.336142 2.336840 27
50 142 12 18 1.949343 1.949667 23
51 116 12 21 1.770739 1.770775 22
52 115 12 30 1.777964 1.777979 22
53 86 12 31 2.139235 2.139683 27
54 146 12 34 1.959681 1.960134 23
55 141 13 36 1.656374 1.656410 21
56 65 14 17 3.193135 3.207411 35
57 48 14 23 3.223316 3.236812 35
58 117 14 36 1.658502 1.658671 21
59 147 14 45 1.002202 1.002299 17
60 144 15 36 1.670284 1.670297 21
61 130 16 36 1.672047 1.672055 21
62 47 19 23 3.100142 3.105705 35
63 114 19 45 1.750756 1.754805 23
64 107 25 27 3.235011 3.236395 35

Timing

Factor
Cpu 34627.19
System 1472.54
Elapsed 36921.85


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