GENERAL INFO

Title: /AsTaW As01Ta05W04O31-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114785
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO31Ta5W4
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: -6
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 0.78
System 0.02
Elapsed 1.64

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 2.11

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.08
Elapsed 3.14

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.04
Elapsed 1.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.08
Elapsed 3.18

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -294.4032 eV
Kinetic Energy 337.1584 eV
Coulomb (Steric+OrbInt) Energy -37.8715 eV
XC Energy -336.6272 eV
Solvation -44.4883 eV
Total Bonding Energy -376.2319 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000048306
Orthogonalized Fragments: 0.00042376517502
SCF: 0.00029626735887

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
-17.71703062 -12.45509851 -5.61974330 22.37418530

Quadrupole moment

XX YY ZZ XY XZ YZ
20.81048384 -38.21438801 -70.68044393 -24.04719862 3.26875965 3.23671477

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.334199 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.950 40.888 192.303 282.141
Internal Energy (kcal.mol-1): 0.889 0.889 107.358 109.136
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 175.631 181.593
G (kJ.mol-1 // kcal.mol-1) -36193.7 // -8650.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.654301 -2.805583 2.258926
W -0.787891 3.744306 -0.655600
W 3.474157 0.664126 0.369787
W -2.073502 -2.092694 0.128191
O -3.162709 -3.380895 -0.370049
O 1.998558 1.614684 -3.986807
O 2.829730 5.110972 2.151201
O -0.140810 -0.983005 0.750847
O -1.338758 1.272960 2.193516
O -0.550691 1.406845 -0.515448
O 1.357010 1.202969 1.482325
O 0.297747 0.879317 4.380445
O -2.376212 -0.703233 -1.168641
O 2.205114 -3.267055 -2.068668
O 1.089852 -0.616786 -2.222449
O 5.127524 0.489248 -0.164899
O 2.773685 -0.986845 -0.103405
O -1.926389 3.583457 0.919364
O 1.337919 -1.314804 3.112158
O 0.691709 3.847471 0.607738
O -1.080857 5.420222 -1.040131
O 2.551075 1.425168 -1.158434
O -2.966825 -1.288346 1.422875
O -0.480891 -2.795726 -0.985100
O -3.678877 0.912824 -3.212378
O -0.783837 1.022981 -3.289188
O 2.353276 2.570112 3.489869
O 1.659307 -3.212743 0.812429
O -2.277014 2.912234 -1.657499
O 3.588595 0.287310 2.236220
O 3.009972 0.203109 5.122184
O 3.638838 2.650256 0.862049
O -1.084944 -3.134635 1.722750
O 0.425810 3.230753 -2.031783
O 0.965259 -4.105023 3.386877
Ta 1.101815 1.345344 -2.473694
Ta 2.218941 3.472734 1.782503
Ta 2.101454 0.583152 3.639059
Ta 1.321480 -2.111320 -1.035162
Ta -2.257061 1.014995 -2.136643
As -0.244080 0.716277 1.042101
H -1.781818 2.757671 1.476102
H -0.399858 1.054995 3.688160

Total CPs

Type CP Number
3,-3 43
3,+1 22
3,-1 60
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.654301 -2.805583 2.258926 0.4361416E+07
2 -0.787891 3.744306 -0.655600 0.4361415E+07
3 3.474157 0.664126 0.369787 0.4361415E+07
4 -2.073502 -2.092694 0.128191 0.4361414E+07
5 -3.162709 -3.380895 -0.370049 0.3192321E+03
6 1.998558 1.614684 -3.986807 0.3191549E+03
7 2.829730 5.110972 2.151201 0.3191381E+03
8 -0.140810 -0.983005 0.750847 0.3190438E+03
9 -1.338758 1.272960 2.193516 0.3192259E+03
10 -0.550691 1.406845 -0.515448 0.3189751E+03
11 1.357010 1.202969 1.482325 0.3189732E+03
12 0.297747 0.879317 4.380445 0.3186709E+03
13 -2.376212 -0.703233 -1.168641 0.3187642E+03
14 2.205114 -3.267055 -2.068668 0.3191398E+03
15 1.089852 -0.616786 -2.222449 0.3188146E+03
16 5.127524 0.489248 -0.164899 0.3192714E+03
17 2.773685 -0.986845 -0.103405 0.3188872E+03
18 -1.926389 3.583457 0.919364 0.3187150E+03
19 1.337919 -1.314804 3.112158 0.3188452E+03
20 0.691709 3.847471 0.607738 0.3187854E+03
21 -1.080857 5.420222 -1.040131 0.3192878E+03
22 2.551075 1.425168 -1.158434 0.3188372E+03
23 -2.966825 -1.288346 1.422875 0.3192522E+03
24 -0.480891 -2.795726 -0.985100 0.3189022E+03
25 -3.678877 0.912824 -3.212378 0.3191447E+03
26 -0.783837 1.022981 -3.289188 0.3189276E+03
27 2.353276 2.570112 3.489869 0.3188691E+03
28 1.659307 -3.212743 0.812429 0.3190369E+03
29 -2.277014 2.912234 -1.657499 0.3188996E+03
30 3.588595 0.287310 2.236220 0.3189166E+03
31 3.009972 0.203109 5.122184 0.3191596E+03
32 3.638838 2.650256 0.862049 0.3189366E+03
33 -1.084944 -3.134635 1.722750 0.3189868E+03
34 0.425810 3.230753 -2.031783 0.3189201E+03
35 0.965259 -4.105023 3.386877 0.3192676E+03
36 1.101815 1.345344 -2.473694 0.3882647E+07
37 2.218941 3.472734 1.782503 0.3882648E+07
38 2.101454 0.583152 3.639059 0.3882646E+07
39 1.321480 -2.111320 -1.035162 0.3882647E+07
40 -2.257061 1.014995 -2.136643 0.3882647E+07
41 -0.244080 0.716277 1.042101 0.4276093E+05
42 -1.781818 2.757671 1.476102 0.4319171E+00
43 -0.399858 1.054995 3.688160 0.4415159E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -1.230878 -0.106310 -0.243669 0.9531979E-02 0.3698183E-01 0.1078177E-02 0.7984785E+00 -0.1431005E+01 0.7394021E-02 -0.5542585E-02 0.1851436E-02
45 0.787663 -0.318435 2.043521 0.9650626E-02 0.3684245E-01 0.1158544E-02 0.8181955E+00 -0.1525701E+01 0.7396423E-02 -0.5582232E-02 0.1814191E-02
47 -0.602726 -0.678760 -1.555025 0.3629067E-02 0.1352803E-01 0.1721899E-03 0.4365530E+00 -0.1663211E+01 0.2500743E-02 -0.1619478E-02 0.8812649E-03
48 -1.872932 -0.155136 1.520326 0.7618574E-02 0.2705203E-01 0.9797440E-03 0.7513970E+00 -0.5355136E+01 0.5355622E-02 -0.3948237E-02 0.1407385E-02
51 0.331467 -0.113591 -0.740166 0.6253531E-02 0.2284823E-01 0.3882289E-03 0.6401811E+00 -0.1371997E+01 0.4417496E-02 -0.3122936E-02 0.1294560E-02
57 -1.147851 2.213115 0.714695 0.1226640E-01 0.4873460E-01 0.1999554E-02 0.9225098E+00 -0.1512933E+01 0.9995689E-02 -0.7807728E-02 0.2187961E-02
58 0.346258 2.318584 0.657048 0.9910501E-02 0.3740188E-01 0.1191081E-02 0.8424530E+00 -0.1521294E+01 0.7546536E-02 -0.5742601E-02 0.1803935E-02
59 -1.470514 1.971982 -1.171561 0.2917966E-01 0.1136718E+00 0.1738644E-01 0.1676592E+01 -0.3700832E+01 0.2688619E-01 -0.2535443E-01 0.1531767E-02
64 2.070548 -0.960201 1.522249 0.3855845E-02 0.1548343E-01 0.2169507E-03 0.4219672E+00 -0.1543126E+01 0.2852800E-02 -0.1834744E-02 0.1018057E-02
65 -0.731244 -2.031663 1.122726 0.2840846E-01 0.1157214E+00 0.1896846E-01 0.1574993E+01 -0.5587168E+01 0.2688109E-01 -0.2483183E-01 0.2049266E-02
67 0.173588 1.961702 -1.464496 0.2461113E-01 0.9234693E-01 0.9176471E-02 0.1553853E+01 -0.1951656E+01 0.2137005E-01 -0.1965337E-01 0.1716681E-02
71 0.336019 0.959786 2.747146 0.1086814E-01 0.4032099E-01 0.1345010E-02 0.9113267E+00 -0.1490876E+01 0.8251231E-02 -0.6422215E-02 0.1829016E-02
78 0.778425 -2.024402 0.501844 0.1788477E-01 0.6040812E-01 0.3774844E-02 0.1395265E+01 -0.1880104E+01 0.1357991E-01 -0.1205779E-01 0.1522121E-02
80 0.126346 -1.783414 -0.218037 0.2648417E-01 0.1006586E+00 0.1187184E-01 0.1610917E+01 -0.2274629E+01 0.2353279E-01 -0.2190093E-01 0.1631856E-02
81 1.409988 -0.277289 0.545489 0.7107129E-02 0.2766246E-01 0.5738021E-03 0.6544543E+00 -0.1380748E+01 0.5364736E-02 -0.3813856E-02 0.1550879E-02
85 1.156867 1.252417 -0.248039 0.7193849E-02 0.2745768E-01 0.5704952E-03 0.6727982E+00 -0.1390089E+01 0.5346008E-02 -0.3827597E-02 0.1518412E-02
88 1.470020 2.584336 -0.374939 0.4073927E-02 0.1572014E-01 0.2335072E-03 0.4555249E+00 -0.1683287E+01 0.2918395E-02 -0.1906755E-02 0.1011640E-02
98 2.087801 -0.067805 -1.146267 0.1120993E-01 0.5217955E-01 0.1824513E-02 0.7415115E+00 -0.1256514E+01 0.1030875E-01 -0.7572607E-02 0.2736140E-02
100 2.467645 1.878936 1.158503 0.2229708E-01 0.7802417E-01 0.7921984E-02 0.1560022E+01 -0.3099115E+01 0.1807567E-01 -0.1664530E-01 0.1430373E-02
101 1.853329 2.002376 2.362981 0.2698298E-01 0.9961031E-01 0.1422772E-01 0.1679289E+01 -0.5787216E+01 0.2357149E-01 -0.2224040E-01 0.1331089E-02
103 2.346612 0.728544 2.113443 0.2910017E-01 0.1127944E+00 0.1682442E-01 0.1681969E+01 -0.3238818E+01 0.2670394E-01 -0.2520927E-01 0.1494671E-02
118 -0.390484 1.234737 -1.871616 0.2038760E-01 0.6780407E-01 0.5316600E-02 0.1546325E+01 -0.2217390E+01 0.1566931E-01 -0.1438760E-01 0.1281708E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 1.796440 -2.733765 -1.591216 0.2161326E+00 0.7954555E+00 0.2483069E+01 0.6743177E+01 0.5200190E-02 0.3560716E+00 -0.5132794E+00 -0.1572078E+00
49 -1.971402 -0.103540 1.611008 0.7632127E-02 0.2731479E-01 0.1156742E-02 0.7463765E+00 0.3894374E+01 0.5401929E-02 -0.3975159E-02 0.1426769E-02
50 -2.314234 0.106962 -1.615220 0.1242637E+00 0.5509791E+00 0.9021538E+00 0.3870069E+01 0.4032922E-01 0.1806768E+00 -0.2236088E+00 -0.4293203E-01
52 -2.660017 -2.789714 -0.139744 0.2304292E+00 0.8593230E+00 0.2883252E+01 0.6945218E+01 0.2125021E-01 0.3918949E+00 -0.5689590E+00 -0.1770641E+00
53 -2.256706 2.019158 -1.871546 0.1366436E+00 0.5469112E+00 0.1010834E+01 0.4567500E+01 0.4921183E-01 0.1952359E+00 -0.2537440E+00 -0.5850809E-01
54 0.100187 1.177826 -2.883703 0.9919014E-01 0.4130570E+00 0.5230450E+00 0.3545825E+01 0.3294922E-01 0.1298690E+00 -0.1564737E+00 -0.2660475E-01
55 -1.464556 1.018947 -2.746138 0.1711309E+00 0.6554025E+00 0.1583228E+01 0.5546076E+01 0.3332428E-01 0.2606884E+00 -0.3575262E+00 -0.9683780E-01
56 -1.378564 1.198173 -1.274218 0.4682971E-01 0.2012926E+00 0.9876970E-01 0.2082833E+01 0.2933948E-01 0.5101788E-01 -0.5171262E-01 -0.6947389E-03
60 -1.378389 3.629557 0.185680 0.1427945E+00 0.5431607E+00 0.1054658E+01 0.4949224E+01 0.7594512E-01 0.2025361E+00 -0.2692821E+00 -0.6674595E-01
61 -0.661598 2.535444 -0.554176 0.5295518E-01 0.2094449E+00 0.1124280E+00 0.2456919E+01 0.1178473E-01 0.5634870E-01 -0.6033617E-01 -0.3987473E-02
63 -1.568559 3.284558 -1.181589 0.1322558E+00 0.5006470E+00 0.8787475E+00 0.4725408E+01 0.7012648E-02 0.1820146E+00 -0.2388674E+00 -0.5685281E-01
66 -1.084102 -1.492900 0.449371 0.5777738E-01 0.2280843E+00 0.1402240E+00 0.2608841E+01 0.2956384E-01 0.6280720E-01 -0.6859333E-01 -0.5786125E-02
69 0.567804 -1.507602 -0.123438 0.3103098E-01 0.1250381E+00 0.3387775E-01 0.1688741E+01 0.1905192E+00 0.2963790E-01 -0.2801627E-01 0.1621635E-02
70 -0.276767 -2.969378 1.961857 0.1816794E+00 0.6925430E+00 0.1760183E+01 0.5798861E+01 0.6289772E-01 0.2827555E+00 -0.3923753E+00 -0.1096198E+00
73 -0.195435 -0.102674 0.906152 0.1742787E+00 0.4432200E+00 0.1096476E+01 0.8454110E+01 0.1486327E-01 0.2299963E+00 -0.3491875E+00 -0.1191913E+00
74 -0.141373 3.452551 -1.381881 0.1574445E+00 0.6198548E+00 0.1329622E+01 0.5103509E+01 0.2877798E-01 0.2351189E+00 -0.3152741E+00 -0.8015521E-01
75 -0.002713 3.788197 0.017073 0.1375900E+00 0.5663075E+00 0.1040080E+01 0.4462095E+01 0.4546752E-01 0.1996728E+00 -0.2577688E+00 -0.5809596E-01
76 2.082301 -1.511657 -0.542955 0.1016702E+00 0.4428661E+00 0.5851719E+00 0.3446120E+01 0.4587790E-01 0.1374014E+00 -0.1640863E+00 -0.2668489E-01
77 0.359908 -2.466149 -0.996007 0.1481924E+00 0.5824498E+00 0.1183248E+01 0.4909808E+01 0.2804695E-01 0.2162298E+00 -0.2868472E+00 -0.7061738E-01
79 0.238085 -1.848042 1.499936 0.3740595E-01 0.1446371E+00 0.4713442E-01 0.1993278E+01 0.1156469E+00 0.3611876E-01 -0.3607825E-01 0.4050818E-04
82 1.745207 2.303835 1.622857 0.4112344E-01 0.1727215E+00 0.7068862E-01 0.1954710E+01 0.4048187E-01 0.4285445E-01 -0.4252851E-01 0.3259366E-03
83 0.525930 0.951518 1.251412 0.1724686E+00 0.4488197E+00 0.1094811E+01 0.8204614E+01 0.7195328E-02 0.2282363E+00 -0.3442677E+00 -0.1160314E+00
86 0.822171 -3.507847 2.868496 0.2365196E+00 0.8674526E+00 0.3001720E+01 0.7185867E+01 0.6301778E-02 0.4043004E+00 -0.5917376E+00 -0.1874372E+00
87 1.093476 0.305778 -2.331567 0.1264923E+00 0.5330483E+00 0.9086337E+00 0.4120533E+01 0.3978973E-01 0.1803598E+00 -0.2274576E+00 -0.4709778E-01
89 1.136516 0.742424 4.005122 0.1335646E+00 0.5240247E+00 0.9581468E+00 0.4589308E+01 0.7121953E-01 0.1875421E+00 -0.2440780E+00 -0.5653589E-01
90 1.406688 3.662299 1.157112 0.1287947E+00 0.5676950E+00 0.9674296E+00 0.3987142E+01 0.3903611E-01 0.1889275E+00 -0.2359313E+00 -0.4700377E-01
91 2.971128 3.025129 1.289614 0.1660323E+00 0.6420661E+00 0.1500685E+01 0.5382958E+01 0.4669256E-01 0.2510200E+00 -0.3415234E+00 -0.9050344E-01
92 1.482824 -2.675357 -0.057930 0.7599691E-01 0.3276749E+00 0.3044234E+00 0.2867455E+01 0.2981637E-01 0.9376220E-01 -0.1056057E+00 -0.1184346E-01
93 1.191318 -3.018687 1.476851 0.2020357E+00 0.7510790E+00 0.2190070E+01 0.6382258E+01 0.3810704E-01 0.3249123E+00 -0.4620549E+00 -0.1371426E+00
94 1.584271 1.490366 -3.288497 0.2191496E+00 0.8047411E+00 0.2555245E+01 0.6821159E+01 0.1723609E-02 0.3628430E+00 -0.5245007E+00 -0.1616577E+00
95 1.865677 1.377008 -1.766324 0.1312656E+00 0.5710484E+00 0.1011769E+01 0.4091272E+01 0.1352989E-01 0.1925212E+00 -0.2422802E+00 -0.4975906E-01
96 1.698504 -0.412709 3.355163 0.8774260E-01 0.3859051E+00 0.4315210E+00 0.3093738E+01 0.5259010E-01 0.1140629E+00 -0.1316495E+00 -0.1758663E-01
97 0.738422 2.333171 -2.227801 0.1073948E+00 0.4403124E+00 0.6161317E+00 0.3797438E+01 0.6447281E-02 0.1430545E+00 -0.1760310E+00 -0.3297643E-01
99 2.230482 1.632467 3.543611 0.1201955E+00 0.4774274E+00 0.7652249E+00 0.4225257E+01 0.4866858E-02 0.1636235E+00 -0.2078901E+00 -0.4426661E-01
102 2.368856 0.931428 0.932012 0.4136035E-01 0.1613842E+00 0.6131580E-01 0.2112155E+01 0.8727130E-01 0.4110023E-01 -0.4185439E-01 -0.7541673E-03
104 1.682751 0.889460 2.524138 0.5083446E-01 0.2126986E+00 0.1159012E+00 0.2260020E+01 0.1751973E-01 0.5547906E-01 -0.5778347E-01 -0.2304412E-02
105 2.590961 0.379447 4.436349 0.2180288E+00 0.8275496E+00 0.2589376E+01 0.6576713E+01 0.1100847E-02 0.3646981E+00 -0.5225088E+00 -0.1578107E+00
106 0.262659 1.362613 -1.450218 0.3180323E-01 0.1267497E+00 0.3613554E-01 0.1735608E+01 0.6218704E-01 0.3029111E-01 -0.2889479E-01 0.1396317E-02
107 2.875089 0.430085 2.889429 0.1036629E+00 0.4268427E+00 0.5717476E+00 0.3693041E+01 0.9792249E-02 0.1368216E+00 -0.1669325E+00 -0.3011092E-01
108 2.547744 4.353461 1.981151 0.2144154E+00 0.8069250E+00 0.2479624E+01 0.6559539E+01 0.4360455E-02 0.3550315E+00 -0.5083318E+00 -0.1533003E+00
109 3.086831 -0.212849 0.111584 0.1743590E+00 0.7272599E+00 0.1754933E+01 0.5156213E+01 0.1975085E-01 0.2774561E+00 -0.3730973E+00 -0.9564114E-01
110 2.972418 1.066840 -0.436526 0.1416565E+00 0.5702323E+00 0.1083338E+01 0.4651813E+01 0.2989444E-01 0.2055643E+00 -0.2685705E+00 -0.6300623E-01
111 3.517003 0.470762 1.366645 0.1577652E+00 0.6028372E+00 0.1298686E+01 0.5265403E+01 0.3044041E-01 0.2327304E+00 -0.3147515E+00 -0.8202110E-01
112 3.537534 1.710198 0.637225 0.1085465E+00 0.4271954E+00 0.5843591E+00 0.3984250E+01 0.1953513E-01 0.1421181E+00 -0.1774374E+00 -0.3531928E-01
113 4.368070 0.570309 0.081251 0.2383444E+00 0.8665967E+00 0.3037933E+01 0.7285696E+01 0.1941729E-02 0.4075061E+00 -0.5983631E+00 -0.1908570E+00
114 -3.021764 0.960701 -2.715041 0.2149657E+00 0.8127753E+00 0.2502438E+01 0.6540206E+01 0.2521893E-02 0.3569508E+00 -0.5107077E+00 -0.1537570E+00
115 -2.225008 -1.348936 -0.557542 0.1454825E+00 0.5945046E+00 0.1170844E+01 0.4664542E+01 0.2883366E-01 0.2146296E+00 -0.2806330E+00 -0.6600344E-01
116 -2.549979 -1.659022 0.830518 0.2258055E+00 0.8771913E+00 0.2845208E+01 0.6577733E+01 0.1649466E-01 0.3866123E+00 -0.5539268E+00 -0.1673145E+00
117 -1.536378 -2.625068 0.955543 0.8570990E-01 0.3276425E+00 0.3382392E+00 0.3504273E+01 0.1714182E-01 0.1024466E+00 -0.1229826E+00 -0.2053599E-01
119 -1.612464 2.266497 1.686638 0.4666092E-01 0.1246791E+00 0.8781216E-01 0.3342527E+01 0.1200080E-01 0.3814416E-01 -0.4511854E-01 -0.6974379E-02
120 -1.220716 -2.451607 -0.449333 0.1059661E+00 0.4247891E+00 0.5582285E+00 0.3849327E+01 0.1377631E-01 0.1389295E+00 -0.1716618E+00 -0.3273224E-01
121 -0.775048 0.985719 1.600678 0.1932463E+00 0.5063004E+00 0.1360895E+01 0.8791374E+01 0.1255891E-01 0.2698449E+00 -0.4131147E+00 -0.1432698E+00
122 -0.682188 1.117557 3.165312 0.3942261E-01 0.1143525E+00 0.6167226E-01 0.2751755E+01 0.1449184E-01 0.3217001E-01 -0.3575189E-01 -0.3581878E-02
123 -0.946886 4.649231 -0.864029 0.2392406E+00 0.8911515E+00 0.3115892E+01 0.7129402E+01 0.2463129E-02 0.4132493E+00 -0.6037108E+00 -0.1904614E+00
124 -0.393849 1.046811 0.293199 0.1721355E+00 0.4473528E+00 0.1089148E+01 0.8205036E+01 0.1073869E-01 0.2274982E+00 -0.3431582E+00 -0.1156600E+00
125 -0.241580 1.015386 3.842753 0.3166524E+00 -0.1580687E+01 0.5487219E+01 -0.6413156E+01 0.8611537E-03 0.1589352E+00 -0.7130421E+00 -0.5541070E+00
126 1.018947 -2.002383 2.709616 0.1767171E+00 0.7293780E+00 0.1764542E+01 0.5257650E+01 0.2411566E-01 0.2813469E+00 -0.3803493E+00 -0.9900242E-01
127 1.199756 -1.308064 -1.658445 0.1450160E+00 0.6150096E+00 0.1222516E+01 0.4484952E+01 0.1287019E-01 0.2174303E+00 -0.2811082E+00 -0.6367789E-01
128 2.283542 2.982573 2.685375 0.1442468E+00 0.5738788E+00 0.1124332E+01 0.4763978E+01 0.3649563E-01 0.2095609E+00 -0.2756521E+00 -0.6609118E-01
129 -1.812579 2.941591 1.350135 0.3089380E+00 -0.1537835E+01 0.5255857E+01 -0.6326385E+01 0.2297047E-02 0.1490665E+00 -0.6825919E+00 -0.5335253E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -0.514767 -0.517310 -1.244491 0.3529217E-02 0.1349678E-01 0.9978611E-04 0.4176831E+00 -0.4094109E+00 0.2484354E-02 -0.1594513E-02 0.8898409E-03
68 1.171705 0.194550 -0.364442 0.3982545E-02 0.1488342E-01 0.8072547E-04 0.4632816E+00 -0.5031592E-01 0.2767870E-02 -0.1814886E-02 0.9529843E-03
72 1.795716 -0.784490 1.418848 0.3765405E-02 0.1520400E-01 0.1341648E-03 0.4130554E+00 -0.4446449E+00 0.2795670E-02 -0.1790341E-02 0.1005329E-02
84 1.244303 2.302354 -0.224509 0.3925690E-02 0.1551173E-01 0.1293029E-03 0.4339898E+00 -0.3424823E+00 0.2865786E-02 -0.1853639E-02 0.1012147E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 79 1 13 2.495655 2.497387 29
2 126 1 24 1.848719 1.848846 24
3 93 1 33 1.807808 1.807984 25
4 70 1 39 1.849522 1.850007 22
5 86 1 41 1.748575 1.748584 23
6 52 2 5 1.758999 1.759026 24
7 61 3 15 2.353642 2.355086 32
8 60 3 23 1.950016 1.951483 29
9 75 3 25 1.948303 1.948511 25
10 123 3 26 1.744244 1.744256 24
11 63 3 34 1.978290 1.978900 28
12 74 3 40 1.905436 1.905969 27
13 102 4 16 2.451613 2.452995 27
14 113 4 21 1.746452 1.746457 24
15 109 4 22 1.854799 1.855086 24
16 110 4 27 1.940805 1.941085 25
17 111 4 35 1.907527 1.908071 25
18 112 4 38 2.052840 2.053583 26
19 66 5 13 2.313959 2.315254 30
20 115 5 18 1.924580 1.924777 26
21 116 5 28 1.766694 1.766845 25
22 120 5 29 2.066418 2.066965 26
23 117 5 39 2.146045 2.146868 27
24 94 6 8 1.779383 1.779389 24
25 106 6 15 2.563061 2.564532 29
26 87 6 20 1.978186 1.978340 26
27 95 6 27 1.958733 1.959101 26
28 54 6 31 2.079575 2.080170 27
29 97 6 40 2.051106 2.051447 25
30 108 7 9 1.786847 1.786853 25
31 82 7 16 2.446398 2.448179 28
32 90 7 25 1.962890 1.963099 27
33 128 7 32 1.935942 1.936247 26
34 91 7 38 1.881439 1.881620 25
35 104 10 16 2.364290 2.366128 27
36 89 10 17 1.972493 1.973662 26
37 96 10 24 2.112545 2.112686 27
38 99 10 32 2.008402 2.008870 26
39 107 10 35 2.065688 2.066022 28
40 105 10 37 1.780309 1.780321 26
41 69 11 13 2.569283 2.571138 29
42 46 11 19 1.784563 1.784576 24
43 127 11 20 1.922742 1.922955 25
44 76 11 22 2.059494 2.059647 25
45 77 11 29 1.928590 1.928992 25
46 92 11 33 2.177350 2.178105 27
47 56 12 15 2.386109 2.388139 30
48 50 12 18 1.975736 1.975939 28
49 114 12 30 1.785835 1.785843 23
50 55 12 31 1.870511 1.870638 29
51 53 12 34 1.956909 1.957330 27
52 73 13 36 1.727152 1.727227 23
53 49 14 28 3.131259 3.198860 35
54 121 14 36 1.683440 1.683490 22
55 119 14 42 1.707440 1.711900 24
56 122 14 43 1.778483 1.785045 25
57 124 15 36 1.731143 1.731174 22
58 83 16 36 1.730364 1.730409 23
59 125 17 43 0.998386 0.998446 19
60 129 23 42 1.006371 1.006448 19

Timing

Factor
Cpu 179734.47
System 623.19
Elapsed 181558.04


Report data Creative Commons License
This HTML file Creative Commons License