GENERAL INFO

Title: /SiTaW Si01Ta03W06O31-3H-iso-25203
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115376
Program: ADF 2019
Author: Buils, Jordi
Formula: H3O31SiTa3W6
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: -4
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 0.04
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.03
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -308.5610 eV
Kinetic Energy 329.6806 eV
Coulomb (Steric+OrbInt) Energy -49.7918 eV
XC Energy -327.3517 eV
Solvation -20.7717 eV
Total Bonding Energy -376.7956 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000057127
Orthogonalized Fragments: 0.00039118854881
SCF: 0.00031353865126

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
-18.61423533 -17.24356994 -18.37468546 31.32825445

Quadrupole moment

XX YY ZZ XY XZ YZ
14.66479160 10.78805201 1.26360811 -4.49513199 6.20532012 -10.16965961

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.687758 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.896 40.805 197.653 287.353
Internal Energy (kcal.mol-1): 0.889 0.889 115.935 117.713
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 176.549 182.511
G (kJ.mol-1 // kcal.mol-1) -36218.7 // -8656.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.471666 -2.430508 2.880939
W -0.013300 2.473493 2.993474
W 2.341849 -2.467739 0.083417
W 2.393610 2.757788 -0.021499
W -2.299567 2.757029 0.392092
W 2.928866 0.332835 -2.408168
O 3.265254 -3.853267 -0.409838
O 3.555069 4.035943 0.220506
O -3.544125 3.928395 0.080312
O 1.128556 -0.850623 1.120396
O -1.109923 -0.900049 -0.309966
O 0.966929 0.939459 -0.834952
O -0.805195 1.001987 1.332979
O -3.641153 -1.792345 0.558129
O 2.835066 -1.208909 -1.344216
O 4.196341 0.205937 3.512677
O 3.168471 1.317864 1.025350
O 0.506770 3.908861 3.850794
O 1.479219 1.331148 3.160317
O -1.209887 0.810146 -2.998031
O -1.174688 -1.723714 2.421974
O -1.212800 2.873721 -1.068087
O -0.244452 3.392075 -3.851758
O 1.103270 3.122108 1.177369
O 0.692534 -2.773968 -0.844953
O 3.466901 -1.624534 1.340586
O 4.120184 -0.091948 -3.596680
O 3.662598 1.695799 -1.507567
O -3.246301 1.175590 0.454380
O 1.702926 -1.345793 3.667261
O 1.573003 1.081255 -3.410322
O -1.092543 1.707618 4.136009
O -3.412719 -0.163454 2.906009
O -1.533967 3.409393 1.939959
O 1.407172 -3.437738 1.647131
O 1.522915 3.333198 -1.601194
O 0.078669 -3.596697 4.110030
Ta 0.071593 2.235572 -2.553369
Ta -2.493818 -0.497892 1.433917
Ta 2.798412 0.034572 2.430402
Si 0.073833 0.071810 0.231354
H -1.769873 1.005394 -3.773573
H -4.468713 -2.007111 1.031391
H -0.105152 -2.154005 -0.679379

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 21
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.471666 -2.430508 2.880939 0.4361416E+07
2 -0.013300 2.473493 2.993474 0.4361415E+07
3 2.341849 -2.467739 0.083417 0.4361414E+07
4 2.393610 2.757788 -0.021499 0.4361415E+07
5 -2.299567 2.757029 0.392092 0.4361416E+07
6 2.928866 0.332835 -2.408168 0.4361416E+07
7 3.265254 -3.853267 -0.409838 0.3193530E+03
8 3.555069 4.035943 0.220506 0.3192956E+03
9 -3.544125 3.928395 0.080312 0.3193322E+03
10 1.128556 -0.850623 1.120396 0.3186531E+03
11 -1.109923 -0.900049 -0.309966 0.3188104E+03
12 0.966929 0.939459 -0.834952 0.3186901E+03
13 -0.805195 1.001987 1.332979 0.3187294E+03
14 -3.641153 -1.792345 0.558129 0.3187127E+03
15 2.835066 -1.208909 -1.344216 0.3187932E+03
16 4.196341 0.205937 3.512677 0.3191905E+03
17 3.168471 1.317864 1.025350 0.3188440E+03
18 0.506770 3.908861 3.850794 0.3192721E+03
19 1.479219 1.331148 3.160317 0.3188183E+03
20 -1.209887 0.810146 -2.998031 0.3187105E+03
21 -1.174688 -1.723714 2.421974 0.3188481E+03
22 -1.212800 2.873721 -1.068087 0.3188491E+03
23 -0.244452 3.392075 -3.851758 0.3192174E+03
24 1.103270 3.122108 1.177369 0.3190269E+03
25 0.692534 -2.773968 -0.844953 0.3187703E+03
26 3.466901 -1.624534 1.340586 0.3189817E+03
27 4.120184 -0.091948 -3.596680 0.3193370E+03
28 3.662598 1.695799 -1.507567 0.3191316E+03
29 -3.246301 1.175590 0.454380 0.3189684E+03
30 1.702926 -1.345793 3.667261 0.3190330E+03
31 1.573003 1.081255 -3.410322 0.3189625E+03
32 -1.092543 1.707618 4.136009 0.3193023E+03
33 -3.412719 -0.163454 2.906009 0.3192444E+03
34 -1.533967 3.409393 1.939959 0.3189629E+03
35 1.407172 -3.437738 1.647131 0.3189987E+03
36 1.522915 3.333198 -1.601194 0.3189442E+03
37 0.078669 -3.596697 4.110030 0.3193209E+03
38 0.071593 2.235572 -2.553369 0.3882646E+07
39 -2.493818 -0.497892 1.433917 0.3882646E+07
40 2.798412 0.034572 2.430402 0.3882646E+07
41 0.073833 0.071810 0.231354 0.1943400E+04
42 -1.769873 1.005394 -3.773573 0.4686177E+00
43 -4.468713 -2.007111 1.031391 0.4660642E+00
44 -0.105152 -2.154005 -0.679379 0.4121539E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.609819 0.268082 1.384029 0.6720299E-01 0.2587924E+00 0.1963729E+00 0.2957848E+01 0.3134890E-01 0.7502660E-01 -0.8535510E-01 -0.1032849E-01
47 -2.137940 0.769172 3.379954 0.5552985E-02 0.2016975E-01 0.7082894E-03 0.5949174E+00 0.5389497E+00 0.3861598E-02 -0.2680758E-02 0.1180840E-02
50 -1.135771 0.027959 -1.648048 0.5827059E-02 0.2252178E-01 0.8744289E-03 0.5773328E+00 0.3799555E+00 0.4295403E-02 -0.2960362E-02 0.1335042E-02
58 -0.808536 2.949325 2.421092 0.1016562E+00 0.4035192E+00 0.5210400E+00 0.3781281E+01 0.1256170E-01 0.1308290E+00 -0.1607782E+00 -0.2994921E-01
59 0.508984 -0.308308 0.599287 0.1356616E+00 0.7240314E+00 0.1582207E+01 0.3408925E+01 0.8914238E-02 0.2235123E+00 -0.2660167E+00 -0.4250442E-01
60 0.444382 0.432399 -0.209306 0.1428000E+00 0.7779016E+00 0.1787687E+01 0.3455960E+01 0.1726779E-01 0.2416668E+00 -0.2888582E+00 -0.4719139E-01
65 1.450515 -2.605300 -0.393335 0.1538988E+00 0.5995645E+00 0.1262490E+01 0.5079676E+01 0.9058520E-01 0.2268272E+00 -0.3037632E+00 -0.7693602E-01
67 0.974738 -2.958275 2.212263 0.1827157E+00 0.6878418E+00 0.1780976E+01 0.5894103E+01 0.6011114E-01 0.2835658E+00 -0.3951711E+00 -0.1116053E+00
68 0.259284 -3.060964 3.545596 0.2424140E+00 0.8956934E+00 0.3178009E+01 0.7250756E+01 0.6240699E-02 0.4198845E+00 -0.6158456E+00 -0.1959611E+00
70 1.133141 -1.842021 3.294859 0.1966079E+00 0.7307144E+00 0.2060223E+01 0.6269034E+01 0.4320311E-01 0.3126554E+00 -0.4426323E+00 -0.1299768E+00
71 2.840064 -3.217483 -0.181118 0.2440473E+00 0.9264985E+00 0.3292949E+01 0.7088569E+01 0.8049196E-02 0.4280643E+00 -0.6245039E+00 -0.1964396E+00
72 3.034295 2.186318 -0.802295 0.6972284E-01 0.2791876E+00 0.2208808E+00 0.2915248E+01 0.2129128E-01 0.8044381E-01 -0.9109072E-01 -0.1064691E-01
75 -2.973233 3.390650 0.224077 0.2437540E+00 0.8952832E+00 0.3205257E+01 0.7321033E+01 0.2751470E-02 0.4223138E+00 -0.6208067E+00 -0.1984930E+00
76 -1.714690 2.811556 -0.391195 0.1876135E+00 0.7675678E+00 0.2013348E+01 0.5519969E+01 0.1351161E-01 0.3044676E+00 -0.4170432E+00 -0.1125756E+00
77 -1.528670 1.846107 0.858377 0.4006679E-01 0.1479622E+00 0.5133754E-01 0.2184926E+01 0.1145173E+00 0.3813063E-01 -0.3927072E-01 -0.1140083E-02
79 -1.640268 0.963209 -3.596289 0.3374437E+00 -0.1705939E+01 0.6269003E+01 -0.6606710E+01 0.2481250E-02 0.1852870E+00 -0.7970586E+00 -0.6117716E+00
80 -0.404785 -2.045725 2.626551 0.1765370E+00 0.7211887E+00 0.1757382E+01 0.5308322E+01 0.3358355E-01 0.2797107E+00 -0.3791242E+00 -0.9941352E-01
81 0.796835 -1.613503 1.968592 0.4272882E-01 0.1622707E+00 0.6278439E-01 0.2217726E+01 0.1930484E-01 0.4203979E-01 -0.4351189E-01 -0.1472106E-02
82 1.842147 -2.956306 0.912081 0.1052449E+00 0.4063934E+00 0.5430749E+00 0.3978030E+01 0.3360844E-02 0.1350925E+00 -0.1685866E+00 -0.3349410E-01
84 1.911404 0.632266 -1.600772 0.3169120E-01 0.1139235E+00 0.2861833E-01 0.1919690E+01 0.1106172E+00 0.2809965E-01 -0.2771843E-01 0.3812173E-03
86 2.092217 0.720592 2.808416 0.1212561E+00 0.5284362E+00 0.8600544E+00 0.3873705E+01 0.1878656E-01 0.1733646E+00 -0.2146202E+00 -0.4125556E-01
87 2.195642 0.736777 -2.933976 0.1834284E+00 0.7005449E+00 0.1811413E+01 0.5824893E+01 0.3764298E-01 0.2867825E+00 -0.3984287E+00 -0.1116462E+00
89 3.021875 3.448827 0.108516 0.2399311E+00 0.8795061E+00 0.3095384E+01 0.7258585E+01 0.2597499E-02 0.4125831E+00 -0.6052896E+00 -0.1927066E+00
90 1.656454 1.813848 -0.427422 0.4318340E-01 0.1607749E+00 0.6356932E-01 0.2278189E+01 0.6677092E-01 0.4205729E-01 -0.4392086E-01 -0.1863574E-02
91 -2.987869 -0.317792 2.227552 0.2256564E+00 0.8830894E+00 0.2863323E+01 0.6526614E+01 0.4879977E-02 0.3873309E+00 -0.5538894E+00 -0.1665585E+00
92 -1.753279 -0.702492 0.534096 0.6825493E-01 0.2709083E+00 0.2052448E+00 0.2899663E+01 0.3983023E-01 0.7788233E-01 -0.8803759E-01 -0.1015526E-01
93 -2.872261 0.388508 0.918104 0.9867924E-01 0.4056957E+00 0.5204066E+00 0.3579226E+01 0.2618712E-01 0.1281191E+00 -0.1548144E+00 -0.2669521E-01
94 -1.880725 3.092765 1.222475 0.1830302E+00 0.6892317E+00 0.1781697E+01 0.5899099E+01 0.6067184E-01 0.2842822E+00 -0.3962565E+00 -0.1119743E+00
95 -0.404854 -1.737433 -0.548389 0.5427208E-01 0.1263568E+00 0.1140406E+00 0.4242697E+01 0.3835750E-01 0.4339670E-01 -0.5520420E-01 -0.1180750E-01
96 0.266885 3.250190 3.455646 0.2355264E+00 0.8733028E+00 0.3006283E+01 0.7087849E+01 0.1875658E-01 0.4034604E+00 -0.5885951E+00 -0.1851347E+00
97 0.839838 2.802249 -2.038242 0.1072241E+00 0.4440358E+00 0.6213794E+00 0.3755626E+01 0.2197523E-01 0.1434907E+00 -0.1759724E+00 -0.3248170E-01
98 0.572671 2.803325 2.036670 0.6804028E-01 0.2845659E+00 0.2215157E+00 0.2746042E+01 0.1307172E-01 0.7998723E-01 -0.8883298E-01 -0.8845752E-02
100 2.214321 -0.696080 3.060576 0.8168532E-01 0.3446955E+00 0.3505450E+00 0.3074334E+01 0.2443283E-01 0.1016038E+00 -0.1170337E+00 -0.1542991E-01
101 1.921303 -0.404507 1.740813 0.5963386E-01 0.2504145E+00 0.1673034E+00 0.2504812E+01 0.1093122E-01 0.6787082E-01 -0.7313800E-01 -0.5267181E-02
102 2.870990 -0.486983 -1.834343 0.1623573E+00 0.6939675E+00 0.1536380E+01 0.4797999E+01 0.2540136E-01 0.2543969E+00 -0.3353019E+00 -0.8090503E-01
103 2.980384 0.720354 1.681089 0.1385796E+00 0.5928030E+00 0.1120754E+01 0.4313884E+01 0.1664647E-01 0.2053540E+00 -0.2625072E+00 -0.5715323E-01
104 0.510218 1.550978 -1.650728 0.5552062E-01 0.2288048E+00 0.1396194E+00 0.2433540E+01 0.1150764E-01 0.6133437E-01 -0.6546754E-01 -0.4133170E-02
105 -1.787777 -1.139888 1.947344 0.1018420E+00 0.4447035E+00 0.5939721E+00 0.3441553E+01 0.1744308E-01 0.1378869E+00 -0.1645979E+00 -0.2671099E-01
106 -0.597446 2.059178 3.609554 0.2368313E+00 0.8952355E+00 0.3087412E+01 0.6978162E+01 0.1707779E-01 0.4095017E+00 -0.5951945E+00 -0.1856928E+00
107 -0.605999 2.563938 -1.766260 0.9787752E-01 0.4366546E+00 0.5633672E+00 0.3280550E+01 0.4177279E-01 0.1324619E+00 -0.1557602E+00 -0.2329826E-01
108 -0.415271 -0.331186 0.004857 0.1519398E+00 0.8334001E+00 0.2007465E+01 0.3577220E+01 0.2345022E-01 0.2631190E+00 -0.3178880E+00 -0.5476898E-01
109 3.316686 1.068575 -1.919091 0.2113346E+00 0.7814338E+00 0.2403590E+01 0.6612089E+01 0.5170759E-01 0.3455269E+00 -0.4956953E+00 -0.1501684E+00
110 -3.118216 -1.181476 0.986864 0.1444293E+00 0.5653313E+00 0.1149022E+01 0.4846212E+01 0.1214997E+00 0.2083767E+00 -0.2754205E+00 -0.6704386E-01
112 0.781512 1.859996 3.068230 0.1603324E+00 0.6562199E+00 0.1446900E+01 0.4968963E+01 0.9618191E-02 0.2452338E+00 -0.3264127E+00 -0.8117884E-01
113 2.795769 1.985342 0.531934 0.1408024E+00 0.5729865E+00 0.1081863E+01 0.4583025E+01 0.2453954E-01 0.2049149E+00 -0.2665832E+00 -0.6166827E-01
114 -0.614487 1.493943 -2.807089 0.1347846E+00 0.5416709E+00 0.1004983E+01 0.4507595E+01 0.1100776E+00 0.1920132E+00 -0.2486087E+00 -0.5659547E-01
115 -0.409585 1.705984 2.128873 0.5234662E-01 0.2010078E+00 0.1092504E+00 0.2511200E+01 0.1708877E-01 0.5453341E-01 -0.5881488E-01 -0.4281464E-02
116 -0.096785 2.859091 -3.252518 0.2257030E+00 0.8621367E+00 0.2814979E+01 0.6687531E+01 0.9871304E-02 0.3839214E+00 -0.5523086E+00 -0.1683872E+00
117 1.701716 -1.621233 0.603437 0.6516836E-01 0.2579637E+00 0.1805701E+00 0.2819135E+01 0.2720724E-01 0.7329539E-01 -0.8209986E-01 -0.8804465E-02
118 0.868840 1.625441 -2.985469 0.9859376E-01 0.4078456E+00 0.5231647E+00 0.3555219E+01 0.1735647E-01 0.1283901E+00 -0.1548189E+00 -0.2642873E-01
119 2.926789 -2.004935 0.759247 0.1671317E+00 0.6414316E+00 0.1476992E+01 0.5447878E+01 0.5598808E-01 0.2525070E+00 -0.3446560E+00 -0.9214907E-01
120 3.135250 -0.836963 1.852157 0.9737407E-01 0.3907479E+00 0.4887464E+00 0.3634590E+01 0.9374327E-02 0.1243000E+00 -0.1509130E+00 -0.2661302E-01
121 3.550918 0.124199 3.012912 0.2207811E+00 0.8402094E+00 0.2660123E+01 0.6614476E+01 0.4457936E-02 0.3715993E+00 -0.5331462E+00 -0.1615469E+00
122 3.573780 0.103276 -3.051684 0.2449318E+00 0.8901074E+00 0.3214826E+01 0.7422999E+01 0.1113242E-02 0.4236540E+00 -0.6247812E+00 -0.2011272E+00
123 2.594817 -1.792699 -0.669350 0.1287937E+00 0.5478447E+00 0.9426834E+00 0.4131552E+01 0.2994252E-01 0.1856178E+00 -0.2342745E+00 -0.4865665E-01
124 0.073885 -2.290536 -0.714251 0.2918775E+00 -0.1410751E+01 0.4642046E+01 -0.6273317E+01 0.2480476E-02 0.1336285E+00 -0.6199447E+00 -0.4863162E+00
125 1.699964 2.941811 0.627297 0.2030224E+00 0.8151454E+00 0.2347631E+01 0.5928587E+01 0.1709751E-01 0.3372184E+00 -0.4706505E+00 -0.1334321E+00
126 -2.797512 1.904452 0.432227 0.1838292E+00 0.6947169E+00 0.1803557E+01 0.5895165E+01 0.5585887E-01 0.2864308E+00 -0.3991823E+00 -0.1127515E+00
127 1.924622 3.047286 -0.867972 0.1638932E+00 0.6179628E+00 0.1401818E+01 0.5473338E+01 0.2565680E-01 0.2439238E+00 -0.3333569E+00 -0.8943307E-01
128 -4.280207 -1.956458 0.926217 0.3371603E+00 -0.1746165E+01 0.6396345E+01 -0.6445481E+01 0.2953391E-02 0.1779255E+00 -0.7923922E+00 -0.6144667E+00
129 -0.280467 0.460914 0.683534 0.1279770E+00 0.6404889E+00 0.1266872E+01 0.3496673E+01 0.7390158E-02 0.2000640E+00 -0.2400057E+00 -0.3994176E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.839455 0.788244 2.927373 0.5017275E-02 0.1752865E-01 0.2955887E-03 0.5780664E+00 -0.1737333E+01 0.3343639E-02 -0.2305115E-02 0.1038524E-02
48 -2.007742 1.150045 0.898980 0.2969543E-01 0.1098681E+00 0.1843473E-01 0.1786038E+01 -0.1527579E+02 0.2648755E-01 -0.2550807E-01 0.9794820E-03
49 -0.548367 1.628027 -0.297934 0.8754239E-02 0.3251381E-01 0.8874144E-03 0.7880902E+00 -0.1508675E+01 0.6486627E-02 -0.4844802E-02 0.1641825E-02
51 -0.453241 -0.974992 1.345392 0.1318189E-01 0.5142855E-01 0.2100497E-02 0.9856096E+00 -0.1402489E+01 0.1068344E-01 -0.8509752E-02 0.2173693E-02
52 -1.317509 -0.127715 0.803690 0.3601132E-01 0.1291505E+00 0.1355772E-01 0.2095312E+01 -0.1401039E+01 0.3280053E-01 -0.3331343E-01 -0.5128986E-03
53 0.444540 -1.517648 -0.036731 0.1567548E-01 0.6523176E-01 0.3796562E-02 0.1037183E+01 -0.1593805E+01 0.1369101E-01 -0.1107409E-01 0.2616928E-02
55 -0.750828 0.332767 -1.529896 0.5309955E-02 0.2127734E-01 0.4372970E-03 0.5234163E+00 -0.1758124E+01 0.4010261E-02 -0.2701187E-02 0.1309074E-02
56 1.796756 0.603496 0.579914 0.9370501E-02 0.3632591E-01 0.9994275E-03 0.7900745E+00 -0.1391359E+01 0.7250158E-02 -0.5418840E-02 0.1831318E-02
57 0.193415 2.879179 -0.213871 0.5882579E-02 0.2409799E-01 0.5621625E-03 0.5481658E+00 -0.1770078E+01 0.4566735E-02 -0.3108974E-02 0.1457762E-02
61 0.735683 0.605840 1.899524 0.8502450E-02 0.3331257E-01 0.8334350E-03 0.7326757E+00 -0.1383133E+01 0.6569067E-02 -0.4809991E-02 0.1759076E-02
62 1.872453 1.897114 1.778415 0.1097118E-01 0.5002647E-01 0.1735596E-02 0.7461661E+00 -0.1302772E+01 0.9893080E-02 -0.7279543E-02 0.2613537E-02
63 0.537855 1.731200 0.661308 0.9109610E-02 0.3546401E-01 0.1025282E-02 0.7720728E+00 -0.1472187E+01 0.7051535E-02 -0.5237068E-02 0.1814468E-02
66 1.250799 -2.114853 1.418490 0.2778594E-01 0.1024680E+00 0.1418862E-01 0.1714221E+01 -0.3578527E+01 0.2439686E-01 -0.2317673E-01 0.1220131E-02
69 1.566776 -0.973224 2.362712 0.2615890E-01 0.9561784E-01 0.1173721E-01 0.1661270E+01 -0.2850696E+01 0.2255493E-01 -0.2120541E-01 0.1349528E-02
73 2.846787 -0.073443 -0.001559 0.4260640E-02 0.1683353E-01 0.2575434E-03 0.4583841E+00 -0.1518541E+01 0.3127097E-02 -0.2045812E-02 0.1081285E-02
74 2.276665 1.388058 -1.098823 0.1925770E-01 0.6448650E-01 0.4830367E-02 0.1478490E+01 -0.2268967E+01 0.1472036E-01 -0.1331910E-01 0.1401265E-02
78 -1.062608 2.199853 1.696732 0.2772876E-01 0.1101145E+00 0.1720250E-01 0.1589716E+01 -0.5258828E+01 0.2564619E-01 -0.2376377E-01 0.1882424E-02
83 1.674187 -0.527507 -0.482783 0.8913985E-02 0.3572696E-01 0.9773783E-03 0.7391574E+00 -0.1401769E+01 0.7054821E-02 -0.5177901E-02 0.1876920E-02
85 1.382668 0.977499 -2.067504 0.2526906E-01 0.9583600E-01 0.1336729E-01 0.1564587E+01 -0.9806596E+01 0.2222032E-01 -0.2048165E-01 0.1738677E-02
88 2.344991 -0.967150 1.442641 0.3274805E-01 0.1294383E+00 0.1926711E-01 0.1784540E+01 -0.2159673E+01 0.3119753E-01 -0.3003550E-01 0.1162032E-02
99 1.101249 2.110821 -1.324066 0.2899729E-01 0.1113599E+00 0.1735338E-01 0.1693609E+01 -0.4713074E+01 0.2641833E-01 -0.2499668E-01 0.1421652E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 2.593477 -0.021433 -0.021312 0.4215402E-02 0.1689484E-01 0.1780811E-03 0.4486669E+00 -0.5223627E+00 0.3131646E-02 -0.2039583E-02 0.1092063E-02
64 1.191210 1.212357 1.263739 0.4976433E-02 0.1880730E-01 0.1238500E-03 0.5314761E+00 -0.1559701E+00 0.3551034E-02 -0.2400244E-02 0.1150790E-02
111 -0.025581 2.283625 0.117491 0.5063948E-02 0.2048544E-01 0.1835374E-03 0.5023232E+00 -0.3447211E+00 0.3843003E-02 -0.2564646E-02 0.1278357E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 81 1 13 2.455005 2.455371 29
2 80 1 24 1.849511 1.849716 22
3 70 1 33 1.819591 1.819855 23
4 67 1 39 1.847151 1.847488 22
5 68 1 41 1.739284 1.739288 21
6 71 2 5 1.736567 1.736596 22
7 104 3 15 2.331200 2.332360 27
8 114 3 23 1.967677 1.968656 24
9 107 3 25 2.064695 2.064799 24
10 116 3 26 1.767258 1.767275 23
11 118 3 34 2.078713 2.079255 25
12 97 3 40 2.053717 2.054139 24
13 115 4 16 2.355774 2.356158 27
14 96 4 21 1.750929 1.750948 24
15 112 4 22 1.886903 1.887188 23
16 98 4 27 2.228377 2.228637 27
17 106 4 35 1.748348 1.748359 22
18 58 4 38 2.073218 2.073993 26
19 117 5 13 2.272107 2.272736 27
20 123 5 18 1.966228 1.966440 23
21 65 5 28 1.917261 1.918784 23
22 119 5 29 1.886057 1.886631 25
23 82 5 39 2.063909 2.064605 27
24 89 6 8 1.743913 1.743923 23
25 90 6 15 2.450193 2.450548 27
26 113 6 20 1.941567 1.941805 23
27 125 6 27 1.798608 1.798885 23
28 72 6 31 2.224084 2.225038 25
29 127 6 40 1.893316 1.893765 23
30 75 7 9 1.737306 1.737314 22
31 77 7 16 2.489696 2.490275 29
32 76 7 25 1.823951 1.824118 25
33 126 7 32 1.844216 1.844442 22
34 94 7 38 1.845973 1.846381 22
35 92 10 14 2.262305 2.262986 27
36 45 10 16 2.260813 2.261161 31
37 110 10 17 1.938811 1.939717 23
38 105 10 24 2.054021 2.054270 24
39 93 10 32 2.079967 2.080445 25
40 91 10 37 1.767281 1.767300 24
41 101 11 13 2.299588 2.300395 27
42 121 11 19 1.776201 1.776222 24
43 103 11 20 1.938545 1.938912 25
44 86 11 22 1.988506 1.988726 23
45 120 11 29 2.094566 2.094881 25
46 100 11 33 2.152978 2.153723 27
47 84 12 15 2.586928 2.587429 29
48 102 12 18 1.875571 1.875744 25
49 122 12 30 1.735581 1.735586 20
50 109 12 31 1.790842 1.791049 23
51 87 12 34 1.844671 1.844938 22
52 59 13 36 1.659434 1.659496 26
53 50 14 23 3.187547 3.194424 35
54 108 14 36 1.624443 1.624527 21
55 95 14 44 1.648768 1.653597 23
56 60 15 36 1.639342 1.639399 21
57 129 16 36 1.688637 1.688804 21
58 128 17 43 0.977220 0.977372 18
59 79 23 42 0.976305 0.976437 19
60 124 28 44 1.023754 1.023844 17
61 47 35 37 3.224442 3.253425 35

Timing

Factor
Cpu 47635.45
System 525.50
Elapsed 49204.67


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