GENERAL INFO

Title: /SiMoW Si01Mo01W08O31-1H-iso-18
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114681
Program: ADF 2019
Author: Buils, Jordi
Formula: HMoO31SiW8
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 0.32
System 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.56
System 0.02
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.66
System 0.05
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.04
Elapsed 0.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.16
System 0.06
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -308.3418 eV
Kinetic Energy 318.7163 eV
Coulomb (Steric+OrbInt) Energy -54.0320 eV
XC Energy -304.4101 eV
Solvation -12.2724 eV
Total Bonding Energy -360.3401 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061216
Orthogonalized Fragments: 0.00039594183795
SCF: 0.00028900595271

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
-16.34412152 -7.92301709 -1.83394715 18.25562572

Quadrupole moment

XX YY ZZ XY XZ YZ
18.09264587 19.02171556 -9.37810410 -10.99678788 7.46106992 -7.09585799

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.141263 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.785 40.637 196.759 286.181
Internal Energy (kcal.mol-1): 0.889 0.889 102.982 104.759
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 171.986 177.947
G (kJ.mol-1 // kcal.mol-1) -34683.7 // -8289.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.433270 -2.319541 2.827385
W -0.095227 2.088591 -2.593914
W -0.002025 2.336620 2.729099
W 2.129971 -2.622569 -0.078045
W 2.359597 2.798481 -0.071442
W -2.499399 0.034865 2.301414
W 2.841274 -0.068563 2.341754
W 2.807624 0.379655 -2.315709
O 3.507339 -3.685193 -0.157829
O 3.526339 4.037530 0.265973
O -3.555055 3.972007 -0.050658
O 1.047457 -0.932532 0.987479
O -0.897345 -0.965702 -0.939172
O 0.987483 1.016902 -0.903712
O -0.866186 0.959863 1.030839
O -3.218779 -1.136009 0.968135
O 2.664667 -1.194782 -1.332489
O 4.064692 0.290948 3.521800
O 3.050516 1.297122 1.116013
O 0.239973 3.492996 3.996360
O 1.264684 1.075113 3.083452
O -1.201957 0.974221 -3.331158
O -1.149546 -1.298386 2.729124
O -1.339610 2.661983 -1.167479
O -0.172193 3.451456 -3.675892
O 1.093600 3.082514 1.302096
O 1.012586 -3.392156 -1.157850
O 3.510109 -1.477818 1.442683
O 4.016466 -0.035371 -3.482021
O 3.588822 1.735697 -1.386481
O -3.383585 1.526318 1.309952
O 1.785763 -1.403688 3.603396
O 1.529373 1.186257 -3.397136
O -1.538235 1.406257 3.394115
O -3.677157 -0.212721 3.531471
O -1.435224 3.578691 1.722718
O 1.246896 -3.411647 1.566074
O 1.437034 3.457935 -1.472174
O 0.003975 -3.479222 4.035167
Mo -2.365959 2.806931 0.384424
Si -0.016388 -0.057966 -0.033554
H -4.077142 -1.555790 1.182391

Total CPs

Type CP Number
3,-3 42
3,-1 59
3,+1 20
3,+3 2

CP type: (3,-3) Atom

CP # x y z rho
1 0.433270 -2.319541 2.827385 0.4361416E+07
2 -0.095227 2.088591 -2.593914 0.4361414E+07
3 -0.002025 2.336620 2.729099 0.4361414E+07
4 2.129971 -2.622569 -0.078045 0.4361414E+07
5 2.359597 2.798481 -0.071442 0.4361414E+07
6 -2.499399 0.034865 2.301414 0.4361414E+07
7 2.841274 -0.068563 2.341754 0.4361414E+07
8 2.807624 0.379655 -2.315709 0.4361416E+07
9 3.507339 -3.685193 -0.157829 0.3193379E+03
10 3.526339 4.037530 0.265973 0.3193563E+03
11 -3.555055 3.972007 -0.050658 0.3195238E+03
12 1.047457 -0.932532 0.987479 0.3187279E+03
13 -0.897345 -0.965702 -0.939172 0.3189150E+03
14 0.987483 1.016902 -0.903712 0.3187254E+03
15 -0.866186 0.959863 1.030839 0.3187067E+03
16 -3.218779 -1.136009 0.968135 0.3187733E+03
17 2.664667 -1.194782 -1.332489 0.3187811E+03
18 4.064692 0.290948 3.521800 0.3193428E+03
19 3.050516 1.297122 1.116013 0.3188856E+03
20 0.239973 3.492996 3.996360 0.3193762E+03
21 1.264684 1.075113 3.083452 0.3189589E+03
22 -1.201957 0.974221 -3.331158 0.3193790E+03
23 -1.149546 -1.298386 2.729124 0.3187999E+03
24 -1.339610 2.661983 -1.167479 0.3188697E+03
25 -0.172193 3.451456 -3.675892 0.3193375E+03
26 1.093600 3.082514 1.302096 0.3188491E+03
27 1.012586 -3.392156 -1.157850 0.3193794E+03
28 3.510109 -1.477818 1.442683 0.3191498E+03
29 4.016466 -0.035371 -3.482021 0.3193818E+03
30 3.588822 1.735697 -1.386481 0.3190561E+03
31 -3.383585 1.526318 1.309952 0.3190654E+03
32 1.785763 -1.403688 3.603396 0.3190895E+03
33 1.529373 1.186257 -3.397136 0.3189821E+03
34 -1.538235 1.406257 3.394115 0.3190003E+03
35 -3.677157 -0.212721 3.531471 0.3194479E+03
36 -1.435224 3.578691 1.722718 0.3192025E+03
37 1.246896 -3.411647 1.566074 0.3189859E+03
38 1.437034 3.457935 -1.472174 0.3191540E+03
39 0.003975 -3.479222 4.035167 0.3193927E+03
40 -2.365959 2.806931 0.384424 0.1240651E+06
41 -0.016388 -0.057966 -0.033554 0.1943443E+04
42 -4.077142 -1.555790 1.182391 0.4576004E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -3.136419 -0.095978 2.969181 0.2543936E+00 0.9697165E+00 0.3653799E+01 0.7257916E+01 0.5453784E-02 0.4548744E+00 -0.6673197E+00 -0.2124453E+00
46 -2.050368 -1.017658 0.093965 0.8296922E-02 0.3272745E-01 0.1922983E-02 0.7159720E+00 0.2502555E+00 0.6430905E-02 -0.4679948E-02 0.1750957E-02
48 -1.775208 -0.669757 2.519197 0.1361118E+00 0.5814903E+00 0.1067729E+01 0.4268057E+01 0.2779398E-01 0.2003248E+00 -0.2552770E+00 -0.5495222E-01
50 -1.647281 0.495757 1.631631 0.6790062E-01 0.2513474E+00 0.1857239E+00 0.3098334E+01 0.2047314E-01 0.7433951E-01 -0.8584215E-01 -0.1150265E-01
51 -1.976397 0.763287 2.862788 0.1252082E+00 0.4965698E+00 0.8137629E+00 0.4348649E+01 0.5396119E-01 0.1727370E+00 -0.2213315E+00 -0.4859450E-01
53 -0.748100 2.384741 -1.829673 0.1243181E+00 0.5320055E+00 0.8804242E+00 0.4011013E+01 0.2360138E-01 0.1775793E+00 -0.2221572E+00 -0.4457791E-01
55 -0.756982 2.966791 2.184442 0.8479516E-01 0.3388947E+00 0.3448511E+00 0.3327874E+01 0.1843422E-01 0.1034741E+00 -0.1222244E+00 -0.1875039E-01
56 0.399907 0.383207 -0.385661 0.1202928E+00 0.5834865E+00 0.1077537E+01 0.3461905E+01 0.8994318E-02 0.1814133E+00 -0.2169551E+00 -0.3554173E-01
65 0.706052 2.786150 -1.996481 0.5467929E-01 0.2087915E+00 0.1195089E+00 0.2599791E+01 0.3961292E-01 0.5741584E-01 -0.6263382E-01 -0.5217973E-02
67 2.005610 0.532727 2.723312 0.9689750E-01 0.4079621E+00 0.4943124E+00 0.3452876E+01 0.3407113E-01 0.1266871E+00 -0.1513837E+00 -0.2469660E-01
68 2.113432 0.812233 -2.881550 0.1774211E+00 0.6735804E+00 0.1688781E+01 0.5731028E+01 0.6260201E-01 0.2731096E+00 -0.3778241E+00 -0.1047145E+00
69 1.861236 0.690830 -1.582748 0.5027628E-01 0.1892018E+00 0.9218392E-01 0.2494364E+01 0.2441422E-01 0.5119772E-01 -0.5509499E-01 -0.3897270E-02
71 2.986435 2.221900 -0.762357 0.9763424E-01 0.3858862E+00 0.4705226E+00 0.3696785E+01 0.1748146E-01 0.1237535E+00 -0.1510354E+00 -0.2728191E-01
73 2.991374 3.468543 0.109755 0.2455455E+00 0.9071700E+00 0.3272093E+01 0.7313825E+01 0.1274776E-01 0.4276485E+00 -0.6285044E+00 -0.2008560E+00
74 -1.595460 1.850855 0.702124 0.4029744E-01 0.1552333E+00 0.5739998E-01 0.2102603E+01 0.3249566E-01 0.3947198E-01 -0.4013562E-01 -0.6636450E-03
75 -0.823545 1.835074 3.063636 0.1551508E+00 0.5880509E+00 0.1257751E+01 0.5249544E+01 0.3908913E-01 0.2266335E+00 -0.3062542E+00 -0.7962074E-01
76 0.127276 2.962904 3.414467 0.2471380E+00 0.9203262E+00 0.3337575E+01 0.7287367E+01 0.3751244E-02 0.4328358E+00 -0.6355901E+00 -0.2027543E+00
77 -0.133636 2.827800 -3.178579 0.2416235E+00 0.8883998E+00 0.3160121E+01 0.7270598E+01 0.3297197E-01 0.4171999E+00 -0.6122998E+00 -0.1950999E+00
78 -0.435199 1.623142 1.840848 0.5484691E-01 0.2059801E+00 0.1137512E+00 0.2648754E+01 0.2370344E-01 0.5706295E-01 -0.6263088E-01 -0.5567933E-02
80 0.769370 1.607808 -2.993337 0.1156210E+00 0.4503505E+00 0.6822867E+00 0.4198788E+01 0.2992417E-01 0.1538470E+00 -0.1951064E+00 -0.4125939E-01
81 0.450904 1.528749 -1.710585 0.6656743E-01 0.2396700E+00 0.1728258E+00 0.3143661E+01 0.1299526E-01 0.7133839E-01 -0.8275928E-01 -0.1142089E-01
82 0.682229 1.659422 2.902711 0.1890444E+00 0.7833102E+00 0.2080384E+01 0.5477960E+01 0.2949627E-01 0.3093410E+00 -0.4228544E+00 -0.1135134E+00
84 1.525019 -3.039479 -0.662008 0.2458831E+00 0.9236048E+00 0.3339604E+01 0.7200149E+01 0.2079101E-01 0.4310213E+00 -0.6311414E+00 -0.2001201E+00
85 1.659749 -3.014158 0.796640 0.1150896E+00 0.4486928E+00 0.6764734E+00 0.4182067E+01 0.3042626E-01 0.1529681E+00 -0.1937630E+00 -0.4079490E-01
86 1.565010 -1.739551 0.460143 0.6707510E-01 0.2418359E+00 0.1763991E+00 0.3155208E+01 0.1524775E-01 0.7209941E-01 -0.8373986E-01 -0.1164044E-01
87 -0.872798 0.202123 -2.007361 0.8398509E-02 0.2907312E-01 0.1375120E-02 0.8224797E+00 0.1792761E+01 0.5841855E-02 -0.4415431E-02 0.1426425E-02
88 2.715091 1.999410 0.555312 0.1094734E+00 0.4672168E+00 0.6551741E+00 0.3694951E+01 0.2823609E-01 0.1498004E+00 -0.1827967E+00 -0.3299624E-01
89 -2.889871 2.118594 0.875606 0.1577774E+00 0.6021319E+00 0.1301873E+01 0.5272252E+01 0.5349974E-01 0.2326299E+00 -0.3147269E+00 -0.8209697E-01
90 0.578899 2.721400 1.964051 0.1367768E+00 0.5746187E+00 0.1055112E+01 0.4354325E+01 0.1633358E-01 0.2000230E+00 -0.2563913E+00 -0.5636830E-01
91 1.904864 -0.501331 1.643907 0.4792510E-01 0.1795488E+00 0.8226141E-01 0.2426810E+01 0.4847997E-01 0.4808024E-01 -0.5127329E-01 -0.3193049E-02
93 -1.864860 3.208149 1.097697 0.1919530E+00 0.7005413E+00 0.1924547E+01 0.6283054E+01 0.5591904E-01 0.3001543E+00 -0.4251733E+00 -0.1250190E+00
94 0.257380 -2.046382 -0.869712 0.8394334E-02 0.2903566E-01 0.1364957E-02 0.8228586E+00 0.1870125E+01 0.5834786E-02 -0.4410658E-02 0.1424128E-02
95 0.869652 -2.891152 2.141595 0.1785676E+00 0.6761212E+00 0.1708895E+01 0.5771115E+01 0.6383734E-01 0.2752691E+00 -0.3815079E+00 -0.1062388E+00
97 0.200849 -2.947651 3.480439 0.2492974E+00 0.9321700E+00 0.3411139E+01 0.7299856E+01 0.2465466E-02 0.4388911E+00 -0.6447397E+00 -0.2058486E+00
98 2.268556 -0.769518 2.984385 0.9083667E-01 0.3623980E+00 0.4035658E+00 0.3490300E+01 0.2349746E-01 0.1131029E+00 -0.1356063E+00 -0.2250340E-01
99 3.188051 -0.830055 1.853764 0.2083644E+00 0.7725712E+00 0.2327225E+01 0.6532014E+01 0.5708090E-01 0.3390304E+00 -0.4849181E+00 -0.1458876E+00
100 -3.884507 -1.459683 1.137688 0.3334828E+00 -0.1761408E+01 0.6332249E+01 -0.6273966E+01 0.3229709E-02 0.1668909E+00 -0.7741338E+00 -0.6072429E+00
101 -0.693764 1.485391 -2.993180 0.2452597E+00 0.9230527E+00 0.3327073E+01 0.7174038E+01 0.1965835E-01 0.4297594E+00 -0.6287557E+00 -0.1989962E+00
102 0.729876 -1.598412 1.870085 0.5094176E-01 0.1914534E+00 0.9492053E-01 0.2519648E+01 0.2556033E-01 0.5200871E-01 -0.5615406E-01 -0.4145352E-02
103 0.421029 -0.411543 0.388541 0.1186739E+00 0.5697284E+00 0.1031364E+01 0.3466335E+01 0.9671243E-02 0.1772410E+00 -0.2120498E+00 -0.3480887E-01
105 1.682588 2.932073 0.663808 0.1579296E+00 0.6593687E+00 0.1431930E+01 0.4822334E+01 0.1746086E-01 0.2423821E+00 -0.3199221E+00 -0.7753995E-01
106 1.858228 3.138972 -0.827712 0.2072209E+00 0.7794582E+00 0.2325215E+01 0.6415193E+01 0.6353394E-01 0.3382587E+00 -0.4816528E+00 -0.1433941E+00
107 2.722692 -0.459555 -1.785616 0.1681579E+00 0.7176070E+00 0.1656218E+01 0.4919512E+01 0.2834731E-01 0.2666960E+00 -0.3539903E+00 -0.8729425E-01
108 2.405872 -1.858131 -0.736221 0.1252123E+00 0.5395786E+00 0.9029874E+00 0.4002240E+01 0.2319570E-01 0.1799099E+00 -0.2249252E+00 -0.4501526E-01
109 2.937064 0.664521 1.684116 0.1767662E+00 0.7334029E+00 0.1806242E+01 0.5231215E+01 0.1996329E-01 0.2820917E+00 -0.3808326E+00 -0.9874094E-01
110 1.162522 -1.822005 3.235092 0.2024193E+00 0.7426636E+00 0.2185755E+01 0.6475016E+01 0.6005798E-01 0.3241422E+00 -0.4626185E+00 -0.1384763E+00
111 2.877056 -3.196708 -0.118014 0.2418603E+00 0.8893616E+00 0.3165874E+01 0.7274599E+01 0.3367111E-01 0.4177998E+00 -0.6132592E+00 -0.1954594E+00
112 3.502856 0.124696 2.980649 0.2440669E+00 0.9003992E+00 0.3224757E+01 0.7295015E+01 0.9512225E-02 0.4237509E+00 -0.6224020E+00 -0.1986511E+00
113 -2.945526 0.829601 1.769016 0.1252291E+00 0.4786531E+00 0.7957273E+00 0.4512681E+01 0.2094743E-01 0.1697759E+00 -0.2198885E+00 -0.5011261E-01
114 -1.819038 2.720138 -0.434328 0.1560605E+00 0.6641652E+00 0.1385545E+01 0.4693448E+01 0.2727563E-01 0.2405786E+00 -0.3151159E+00 -0.7453727E-01
115 1.649875 1.869054 -0.486400 0.4894368E-01 0.1846233E+00 0.8705070E-01 0.2444299E+01 0.5181950E-01 0.4957366E-01 -0.5299149E-01 -0.3417829E-02
116 3.461190 0.155030 -2.947198 0.2481663E+00 0.9271195E+00 0.3374354E+01 0.7284202E+01 0.4997869E-02 0.4359085E+00 -0.6400371E+00 -0.2041286E+00
117 3.216529 1.109972 -1.810971 0.1961514E+00 0.7254843E+00 0.2053791E+01 0.6289812E+01 0.6096614E-01 0.3110457E+00 -0.4407203E+00 -0.1296746E+00
118 -3.002411 3.429454 0.151188 0.2372169E+00 0.8642962E+00 0.3006827E+01 0.7247582E+01 0.4297943E-02 0.4050518E+00 -0.5940295E+00 -0.1889777E+00
119 -0.408058 -1.769349 2.767150 0.1580241E+00 0.6745944E+00 0.1455162E+01 0.4718196E+01 0.2104417E-01 0.2450519E+00 -0.3214552E+00 -0.7640332E-01
120 -0.359928 0.363118 0.405814 0.1225425E+00 0.6039872E+00 0.1145573E+01 0.3449292E+01 0.7464864E-02 0.1874699E+00 -0.2239430E+00 -0.3647308E-01
121 2.832355 -2.012331 0.717025 0.5334476E-01 0.2031780E+00 0.1122738E+00 0.2563831E+01 0.4005923E-01 0.5556776E-01 -0.6034101E-01 -0.4773252E-02
122 -2.902703 -0.589509 1.607138 0.1551475E+00 0.6108250E+00 0.1316735E+01 0.5053639E+01 0.1319402E+00 0.2304246E+00 -0.3081429E+00 -0.7771830E-01
123 -0.386251 -0.439041 -0.413620 0.1753933E+00 0.1135051E+01 0.3178727E+01 0.3336463E+01 0.3399630E-02 0.3469690E+00 -0.4101754E+00 -0.6320639E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -1.127687 1.214710 2.207856 0.3407776E-01 0.1395830E+00 0.2795503E-01 0.1768340E+01 -0.6437779E+01 0.3354843E-01 -0.3220110E-01 0.1347327E-02
45 -1.811547 -0.598672 0.508414 0.6944000E-02 0.2636020E-01 0.6115682E-03 0.6607148E+00 -0.1568502E+01 0.5119057E-02 -0.3648064E-02 0.1470993E-02
47 -0.451153 -0.571399 1.562350 0.1045427E-01 0.4275294E-01 0.1381441E-02 0.8056316E+00 -0.1384286E+01 0.8560620E-02 -0.6433005E-02 0.2127615E-02
49 -1.122300 2.243591 1.396728 0.2345603E-01 0.8168166E-01 0.8426715E-02 0.1621484E+01 -0.2704523E+01 0.1913217E-01 -0.1784393E-01 0.1288241E-02
52 -0.567290 1.509575 -0.493694 0.1027911E-01 0.4184406E-01 0.1335106E-02 0.8002741E+00 -0.1390006E+01 0.8369290E-02 -0.6277565E-02 0.2091725E-02
54 -0.686736 0.378807 -1.872227 0.8290344E-02 0.2704182E-01 0.9035773E-03 0.8653626E+00 -0.3088615E+01 0.5482011E-02 -0.4203567E-02 0.1278444E-02
57 1.511552 -0.523612 -0.572116 0.1067959E-01 0.4308715E-01 0.1422228E-02 0.8283037E+00 -0.1392910E+01 0.8668243E-02 -0.6564699E-02 0.2103544E-02
58 0.585262 0.453492 1.745226 0.8418529E-02 0.3420787E-01 0.8456742E-03 0.7018014E+00 -0.1344690E+01 0.6701608E-02 -0.4851250E-02 0.1850359E-02
60 -0.031742 0.003874 2.752123 0.4823070E-02 0.1956344E-01 0.3693824E-03 0.4849616E+00 -0.1738006E+01 0.3655886E-02 -0.2420913E-02 0.1234973E-02
61 1.160703 -2.157569 1.264912 0.3197010E-01 0.1256405E+00 0.2245543E-01 0.1766268E+01 -0.5213841E+01 0.3018654E-01 -0.2896295E-01 0.1223590E-02
63 0.533618 1.736870 0.549527 0.8131988E-02 0.3291875E-01 0.7750804E-03 0.6883845E+00 -0.1334043E+01 0.6430657E-02 -0.4631626E-02 0.1799031E-02
64 1.780004 1.785325 1.805167 0.1151674E-01 0.5558835E-01 0.2094856E-02 0.7280798E+00 -0.1274158E+01 0.1095109E-01 -0.8005092E-02 0.2945998E-02
66 1.256496 1.110550 -2.134165 0.3177897E-01 0.1246872E+00 0.2214809E-01 0.1762075E+01 -0.5278091E+01 0.2993571E-01 -0.2869962E-01 0.1236095E-02
70 1.738132 0.539384 0.506512 0.8081697E-02 0.3273917E-01 0.7764542E-03 0.6850407E+00 -0.1347015E+01 0.6391015E-02 -0.4597237E-02 0.1793778E-02
72 2.245334 1.486206 -1.050062 0.2512635E-01 0.8602186E-01 0.8848251E-02 0.1726712E+01 -0.2319060E+01 0.2052593E-01 -0.1954640E-01 0.9795312E-03
79 0.427630 -1.912211 -0.691209 0.8296583E-02 0.2711868E-01 0.9102342E-03 0.8639927E+00 -0.3156153E+01 0.5496044E-02 -0.4212418E-02 0.1283626E-02
83 -2.067893 1.439701 1.053414 0.2859807E-01 0.1096894E+00 0.1515839E-01 0.1680131E+01 -0.2776631E+01 0.2596042E-01 -0.2449849E-01 0.1461928E-02
92 1.541604 -1.054233 2.250032 0.2459449E-01 0.8271531E-01 0.7973325E-02 0.1732834E+01 -0.2193470E+01 0.1975805E-01 -0.1883727E-01 0.9207801E-03
96 2.262680 -1.456961 0.971075 0.2729037E-01 0.1003118E+00 0.1178896E-01 0.1699327E+01 -0.2219058E+01 0.2382124E-01 -0.2256453E-01 0.1256712E-02
104 0.959485 2.218511 -1.443700 0.2777140E-01 0.1027974E+00 0.1230891E-01 0.1707238E+01 -0.2194135E+01 0.2444538E-01 -0.2319141E-01 0.1253965E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 0.055615 -0.034680 2.457291 0.4734916E-02 0.1940270E-01 0.2212803E-03 0.4741744E+00 -0.4597941E+00 0.3617128E-02 -0.2383580E-02 0.1233547E-02
62 1.135817 1.098355 1.108023 0.4453037E-02 0.1770909E-01 0.1095702E-03 0.4690049E+00 -0.1910809E+00 0.3297584E-02 -0.2167895E-02 0.1129689E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 102 1 13 2.384591 2.385358 27
2 119 1 24 1.886191 1.886352 23
3 110 1 33 1.808374 1.808667 23
4 95 1 39 1.856230 1.856662 24
5 97 1 41 1.728551 1.728564 21
6 111 2 5 1.741459 1.741481 20
7 81 3 15 2.275426 2.275882 27
8 101 3 23 1.734993 1.735003 23
9 53 3 25 1.977874 1.978124 23
10 77 3 26 1.741838 1.741860 20
11 80 3 34 2.024524 2.025358 25
12 65 3 40 2.341202 2.341720 27
13 78 4 16 2.350813 2.351314 27
14 76 4 21 1.732547 1.732554 20
15 82 4 22 1.822503 1.823001 23
16 90 4 27 1.947586 1.947871 23
17 75 4 35 1.915140 1.915752 25
18 55 4 38 2.146998 2.147962 25
19 86 5 13 2.272312 2.272727 27
20 108 5 18 1.974362 1.974589 23
21 84 5 28 1.734010 1.734019 20
22 121 5 29 2.351139 2.351719 27
23 85 5 39 2.026226 2.027064 25
24 73 6 8 1.735045 1.735059 23
25 115 6 15 2.397789 2.398376 27
26 88 6 20 2.035067 2.035308 29
27 105 6 27 1.889452 1.889886 23
28 71 6 31 2.090413 2.091257 25
29 106 6 40 1.802235 1.802596 22
30 118 7 9 1.720653 1.720683 22
31 74 7 16 2.465529 2.465994 27
32 114 7 25 1.866227 1.866450 23
33 89 7 32 1.879398 1.879921 23
34 93 7 38 1.803583 1.803910 24
35 50 10 16 2.266576 2.267313 27
36 122 10 17 1.914703 1.915759 24
37 48 10 24 1.944890 1.945138 24
38 113 10 32 1.997302 1.998117 23
39 51 10 35 1.999637 2.000330 23
40 43 10 37 1.720887 1.720954 24
41 91 11 13 2.407963 2.408533 27
42 112 11 19 1.737385 1.737393 20
43 109 11 20 1.846975 1.847339 23
44 67 11 22 2.084166 2.084449 26
45 99 11 29 1.800463 1.800777 22
46 98 11 33 2.118586 2.119498 25
47 69 12 15 2.390132 2.390776 27
48 107 12 18 1.861723 1.861877 22
49 116 12 30 1.730268 1.730280 22
50 117 12 31 1.820050 1.820407 23
51 68 12 34 1.858499 1.858921 23
52 103 13 36 1.714392 1.714484 24
53 46 14 17 3.009299 3.016569 33
54 87 14 23 3.094784 3.167354 35
55 94 14 28 3.095697 3.170556 35
56 123 14 36 1.555704 1.555705 21
57 56 15 36 1.708881 1.708978 23
58 120 16 36 1.700313 1.700413 21
59 100 17 42 0.979239 0.979466 20

Timing

Factor
Cpu 27789.83
System 1332.70
Elapsed 29825.48


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