GENERAL INFO

Title: /AsTaW As01Ta05W07O40-0H-iso-184801
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114707
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40Ta5W7
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: -8
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 1.49
System 0.06
Elapsed 2.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.72

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.98
System 0.06
Elapsed 1.79

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.46

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -390.3071 eV
Kinetic Energy 430.7234 eV
Coulomb (Steric+OrbInt) Energy -16.6119 eV
XC Energy -431.5335 eV
Solvation -75.1090 eV
Total Bonding Energy -482.8381 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063744
Orthogonalized Fragments: 0.00052557341106
SCF: 0.00034405538546

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
-8.24541453 -8.25504595 -8.30500605 14.32151423

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.92314499 12.39167247 -21.09863596 -7.87407009 -21.17376697 15.79721508

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.643276 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.763 42.008 233.447 325.218
Internal Energy (kcal.mol-1): 0.889 0.889 122.126 123.904
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 225.090 231.052
G (kJ.mol-1 // kcal.mol-1) -46471.6 // -11107

QTAIM

Geometry in the CP search

Atom x y z
W 0.142812 -2.563860 2.580360
W -0.086499 -2.554673 -2.557949
W 0.114210 2.580869 -2.555038
W -2.540561 -2.543201 -0.100996
W -2.558004 -0.088499 -2.556033
W -2.562939 0.140539 2.578897
W 2.583212 0.118411 -2.556971
Ta -0.068371 2.621312 2.593021
Ta 2.602200 -2.584019 0.142999
Ta 2.604509 2.604533 -0.056741
Ta -2.586686 2.602700 0.145016
Ta 2.621695 -0.067689 2.593159
O 0.990647 -0.987442 0.991182
O -0.976568 -0.977805 -0.977882
O 0.987810 0.987349 -0.959111
O -0.986829 0.991173 0.991627
O -3.015886 -1.158266 1.117612
O 3.032087 -1.171836 -1.239777
O -3.043813 1.119823 -1.203177
O 3.166771 1.215157 1.196773
O 1.123292 -1.156962 -3.039693
O 1.172641 1.171573 3.076498
O -1.154166 1.122232 -3.036036
O -1.175904 -1.176782 2.962233
O -1.169391 3.035550 -1.236970
O -1.161930 -3.019359 1.120962
O 1.215946 3.166504 1.197778
O 1.113978 -3.045556 -1.201437
O 3.484835 -1.574761 1.555074
O -3.422623 -1.531353 -1.537541
O 3.449408 1.497015 -1.613503
O -3.498875 1.450884 1.548447
O 1.470380 -1.592673 3.477042
O 1.472945 1.470262 -3.444690
O -1.591972 1.469129 3.476136
O -1.528845 -1.527082 -3.418991
O -1.536298 -3.420284 -1.538120
O -1.574053 3.485256 1.554946
O 1.449271 -3.498772 1.547304
O 1.499823 3.444744 -1.615110
O -0.287689 -3.775621 3.766954
O 0.199440 -3.761167 -3.793279
O -0.223362 3.727496 -3.832316
O 0.190564 3.827127 3.895246
O 3.799296 -3.864591 -0.218938
O 3.863860 3.863882 0.128630
O -3.866480 3.800728 -0.216384
O -3.760010 -3.757587 0.209798
O -3.761674 0.201581 -3.793025
O -3.774998 -0.290546 3.765086
O 3.828461 0.191386 3.894583
O 3.730173 -0.221558 -3.833163
As 0.004060 0.004130 0.025608

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,-1 78
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.142812 -2.563860 2.580360 0.4361415E+07
2 -0.086499 -2.554673 -2.557949 0.4361414E+07
3 0.114210 2.580869 -2.555038 0.4361415E+07
4 -2.540561 -2.543201 -0.100996 0.4361414E+07
5 -2.558004 -0.088499 -2.556033 0.4361414E+07
6 -2.562939 0.140539 2.578897 0.4361414E+07
7 2.583212 0.118411 -2.556971 0.4361415E+07
8 -0.068371 2.621312 2.593021 0.3882647E+07
9 2.602200 -2.584019 0.142999 0.3882646E+07
10 2.604509 2.604533 -0.056741 0.3882646E+07
11 -2.586686 2.602700 0.145016 0.3882646E+07
12 2.621695 -0.067689 2.593159 0.3882647E+07
13 0.990647 -0.987442 0.991182 0.3190131E+03
14 -0.976568 -0.977805 -0.977882 0.3190174E+03
15 0.987810 0.987349 -0.959111 0.3190280E+03
16 -0.986829 0.991173 0.991627 0.3190139E+03
17 -3.015886 -1.158266 1.117612 0.3188734E+03
18 3.032087 -1.171836 -1.239777 0.3188459E+03
19 -3.043813 1.119823 -1.203177 0.3188818E+03
20 3.166771 1.215157 1.196773 0.3188069E+03
21 1.123292 -1.156962 -3.039693 0.3188652E+03
22 1.172641 1.171573 3.076498 0.3188139E+03
23 -1.154166 1.122232 -3.036036 0.3188633E+03
24 -1.175904 -1.176782 2.962233 0.3188495E+03
25 -1.169391 3.035550 -1.236970 0.3188480E+03
26 -1.161930 -3.019359 1.120962 0.3188745E+03
27 1.215946 3.166504 1.197778 0.3188069E+03
28 1.113978 -3.045556 -1.201437 0.3188832E+03
29 3.484835 -1.574761 1.555074 0.3188688E+03
30 -3.422623 -1.531353 -1.537541 0.3189301E+03
31 3.449408 1.497015 -1.613503 0.3189346E+03
32 -3.498875 1.450884 1.548447 0.3189070E+03
33 1.470380 -1.592673 3.477042 0.3189426E+03
34 1.472945 1.470262 -3.444690 0.3189234E+03
35 -1.591972 1.469129 3.476136 0.3189421E+03
36 -1.528845 -1.527082 -3.418991 0.3189350E+03
37 -1.536298 -3.420284 -1.538120 0.3189306E+03
38 -1.574053 3.485256 1.554946 0.3188686E+03
39 1.449271 -3.498772 1.547304 0.3189081E+03
40 1.499823 3.444744 -1.615110 0.3189330E+03
41 -0.287689 -3.775621 3.766954 0.3192563E+03
42 0.199440 -3.761167 -3.793279 0.3192546E+03
43 -0.223362 3.727496 -3.832316 0.3192578E+03
44 0.190564 3.827127 3.895246 0.3191061E+03
45 3.799296 -3.864591 -0.218938 0.3191240E+03
46 3.863860 3.863882 0.128630 0.3191179E+03
47 -3.866480 3.800728 -0.216384 0.3191241E+03
48 -3.760010 -3.757587 0.209798 0.3192639E+03
49 -3.761674 0.201581 -3.793025 0.3192549E+03
50 -3.774998 -0.290546 3.765086 0.3192560E+03
51 3.828461 0.191386 3.894583 0.3191060E+03
52 3.730173 -0.221558 -3.833163 0.3192581E+03
53 0.004060 0.004130 0.025608 0.4276084E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.211836 1.400846 1.073138 0.2565113E-01 0.9827455E-01 0.1201076E-01 0.1564406E+01 -0.2654329E+01 0.2278498E-01 -0.2100132E-01 0.1783657E-02
55 -2.177153 -1.187078 -1.279773 0.2825300E-01 0.1142288E+00 0.1890669E-01 0.1581049E+01 -0.6842105E+01 0.2656318E-01 -0.2456917E-01 0.1994011E-02
58 -1.665928 -0.521218 0.540971 0.8849153E-02 0.3438727E-01 0.9556862E-03 0.7586677E+00 -0.1460194E+01 0.6818233E-02 -0.5039649E-02 0.1778585E-02
64 -2.972568 0.207107 0.183365 0.5498318E-02 0.2223273E-01 0.5004503E-03 0.5308887E+00 -0.1934553E+01 0.4197251E-02 -0.2836319E-02 0.1360931E-02
65 0.561867 1.737996 0.586816 0.7404578E-02 0.2698754E-01 0.5746689E-03 0.7182633E+00 -0.1432598E+01 0.5305597E-02 -0.3864308E-02 0.1441288E-02
66 0.553400 0.552943 1.693697 0.8301898E-02 0.3070764E-01 0.7816286E-03 0.7638282E+00 -0.1491244E+01 0.6095247E-02 -0.4513584E-02 0.1581663E-02
71 -2.014066 -2.011974 -2.018064 0.1257405E-01 0.5998811E-01 0.1952797E-02 0.7810403E+00 -0.1078242E+01 0.1195023E-01 -0.8903437E-02 0.3046796E-02
72 -1.685482 0.550186 -0.521161 0.8302126E-02 0.3185728E-01 0.8169178E-03 0.7362976E+00 -0.1455856E+01 0.6286898E-02 -0.4609476E-02 0.1677422E-02
76 -0.083976 3.004683 0.080327 0.4501262E-02 0.1715309E-01 0.3520619E-03 0.4929785E+00 -0.4517058E+01 0.3211186E-02 -0.2134099E-02 0.1077086E-02
78 -1.232127 -1.229329 -2.175751 0.2825901E-01 0.1157919E+00 0.1973029E-01 0.1560259E+01 -0.9363313E+01 0.2682638E-01 -0.2470477E-01 0.2121605E-02
80 -0.522170 -1.668747 0.542804 0.8794146E-02 0.3416116E-01 0.9413516E-03 0.7557939E+00 -0.1457914E+01 0.6769309E-02 -0.4998329E-02 0.1770980E-02
81 1.687370 -0.565572 -0.538450 0.8068793E-02 0.3072532E-01 0.7601802E-03 0.7279994E+00 -0.1456110E+01 0.6052887E-02 -0.4424445E-02 0.1628443E-02
84 -0.517864 0.538733 -1.670476 0.8426772E-02 0.3275510E-01 0.8514877E-03 0.7341243E+00 -0.1439559E+01 0.6461113E-02 -0.4733451E-02 0.1727662E-02
86 -1.775547 1.752790 -1.780854 0.1187536E-01 0.5802806E-01 0.2249958E-02 0.7340397E+00 -0.1261632E+01 0.1144613E-01 -0.8385246E-02 0.3060884E-02
89 -0.565174 1.688809 -0.537099 0.8059636E-02 0.3068915E-01 0.7583225E-03 0.7274794E+00 -0.1455980E+01 0.6045097E-02 -0.4417907E-02 0.1627191E-02
92 -1.764454 -1.764889 1.719124 0.1249447E-01 0.6243578E-01 0.2600720E-02 0.7425217E+00 -0.1257850E+01 0.1233763E-01 -0.9066309E-02 0.3271318E-02
95 -0.191284 -0.192795 -2.967353 0.5861759E-02 0.2426694E-01 0.6668553E-03 0.5411423E+00 -0.2815050E+01 0.4591651E-02 -0.3116567E-02 0.1475084E-02
96 -1.011237 1.476357 2.210562 0.2440741E-01 0.9305415E-01 0.9646479E-02 0.1520829E+01 -0.2074389E+01 0.2140567E-01 -0.1954780E-01 0.1857870E-02
97 -0.155458 0.144682 2.936071 0.5104372E-02 0.2018906E-01 0.4676699E-03 0.5164969E+00 -0.3269980E+01 0.3799325E-02 -0.2551387E-02 0.1247939E-02
99 0.203157 -2.975730 0.185793 0.5496352E-02 0.2222947E-01 0.4995600E-03 0.5306500E+00 -0.1927624E+01 0.4196415E-02 -0.2835462E-02 0.1360953E-02
101 -1.177697 -2.176714 -1.290576 0.2830742E-01 0.1143497E+00 0.1889040E-01 0.1584450E+01 -0.6557844E+01 0.2660751E-01 -0.2462759E-01 0.1979916E-02
102 -1.062272 2.205626 1.435502 0.2510516E-01 0.9345803E-01 0.1150228E-01 0.1587090E+01 -0.3217530E+01 0.2175660E-01 -0.2014870E-01 0.1607906E-02
108 0.176814 0.174588 -2.991252 0.5792517E-02 0.2398382E-01 0.6106910E-03 0.5367932E+00 -0.2162624E+01 0.4533735E-02 -0.3071515E-02 0.1462220E-02
110 0.540932 -0.518008 -1.672701 0.8380770E-02 0.3256428E-01 0.8406216E-03 0.7317199E+00 -0.1438257E+01 0.6420211E-02 -0.4699351E-02 0.1720860E-02
111 -0.545046 -0.545224 1.648979 0.9034856E-02 0.3507124E-01 0.1027966E-02 0.7700711E+00 -0.1501589E+01 0.6970512E-02 -0.5173215E-02 0.1797297E-02
112 0.145079 -0.155909 2.936031 0.5105128E-02 0.2018775E-01 0.4682492E-03 0.5166578E+00 -0.3303344E+01 0.3799215E-02 -0.2551493E-02 0.1247723E-02
113 1.738060 0.561008 0.586773 0.7406622E-02 0.2699621E-01 0.5751094E-03 0.7183630E+00 -0.1432721E+01 0.5307414E-02 -0.3865775E-02 0.1441639E-02
117 2.205108 -1.060576 1.437104 0.2508259E-01 0.9331290E-01 0.1142783E-01 0.1587177E+01 -0.3170760E+01 0.2172316E-01 -0.2011809E-01 0.1605070E-02
124 0.549169 -1.686533 -0.519175 0.8329460E-02 0.3199864E-01 0.8230996E-03 0.7370717E+00 -0.1454350E+01 0.6315827E-02 -0.4631994E-02 0.1683833E-02
125 1.749820 -1.778065 -1.782196 0.1187325E-01 0.5796922E-01 0.2247018E-02 0.7345676E+00 -0.1262667E+01 0.1143580E-01 -0.8379295E-02 0.3056505E-02
129 1.211554 1.222041 -2.174631 0.2747492E-01 0.1121059E+00 0.1837032E-01 0.1537725E+01 -0.8622615E+01 0.2586716E-01 -0.2370784E-01 0.2159324E-02
133 1.821223 1.820727 1.789056 0.1087066E-01 0.4784093E-01 0.1529765E-02 0.7683749E+00 -0.1250419E+01 0.9505145E-02 -0.7050058E-02 0.2455087E-02
142 2.201277 1.466666 -1.012538 0.2472910E-01 0.9411512E-01 0.1028415E-01 0.1536860E+01 -0.2231456E+01 0.2171259E-01 -0.1989640E-01 0.1816188E-02
143 1.400763 -2.212182 1.071868 0.2567652E-01 0.9840129E-01 0.1202894E-01 0.1564970E+01 -0.2645575E+01 0.2281668E-01 -0.2103303E-01 0.1783647E-02
145 1.476884 -1.011491 2.210667 0.2433774E-01 0.9272843E-01 0.9567589E-02 0.1518917E+01 -0.2070481E+01 0.2132335E-01 -0.1946460E-01 0.1858754E-02
148 2.010970 2.008057 -2.018426 0.1182305E-01 0.5401307E-01 0.1598017E-02 0.7828230E+00 -0.1075741E+01 0.1076396E-01 -0.8024645E-02 0.2739311E-02
149 1.468628 2.198931 -1.011721 0.2483168E-01 0.9458701E-01 0.1039442E-01 0.1539779E+01 -0.2233808E+01 0.2183297E-01 -0.2001918E-01 0.1813788E-02
163 3.002537 -0.080808 0.074463 0.4488453E-02 0.1709937E-01 0.3507179E-03 0.4921840E+00 -0.4681732E+01 0.3200563E-02 -0.2126284E-02 0.1074279E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.746246 1.756710 0.552725 0.4253344E-01 0.1833073E+00 0.8005289E-01 0.1948278E+01 0.2278028E-01 0.4543178E-01 -0.4503673E-01 0.3950433E-03
59 -3.046742 0.838417 2.017614 0.1553316E+00 0.6029435E+00 0.1271578E+01 0.5129828E+01 0.3332249E-01 0.2293654E+00 -0.3079950E+00 -0.7862956E-01
60 -2.039842 3.060478 0.894154 0.1405421E+00 0.5655189E+00 0.1078341E+01 0.4629242E+01 0.2104777E-01 0.2033333E+00 -0.2652869E+00 -0.6195358E-01
61 -3.055400 1.985536 0.885871 0.1123862E+00 0.4603261E+00 0.6807815E+00 0.3918040E+01 0.1016495E-01 0.1518700E+00 -0.1886585E+00 -0.3678850E-01
62 -3.199182 -3.199064 0.065876 0.2365261E+00 0.8711946E+00 0.3021306E+01 0.7155331E+01 0.1509859E-02 0.4049360E+00 -0.5920733E+00 -0.1871374E+00
63 -2.991265 -1.994843 -0.863873 0.1352641E+00 0.5315021E+00 0.9496040E+00 0.4621102E+01 0.4186094E-01 0.1909222E+00 -0.2489689E+00 -0.5804671E-01
67 -2.818002 1.816810 -0.567591 0.1029380E+00 0.4496762E+00 0.6016265E+00 0.3464757E+01 0.2251112E-01 0.1398635E+00 -0.1673079E+00 -0.2744442E-01
70 -2.777521 -1.800860 0.550059 0.1536260E+00 0.6401778E+00 0.1325573E+01 0.4743373E+01 0.1610900E-01 0.2332214E+00 -0.3063983E+00 -0.7317694E-01
73 -2.786553 -0.547628 1.802000 0.1186248E+00 0.4936488E+00 0.7550185E+00 0.3997797E+01 0.1020358E-01 0.1645043E+00 -0.2055964E+00 -0.4109209E-01
74 -3.274603 3.246732 -0.048260 0.2127488E+00 0.7988523E+00 0.2439971E+01 0.6540214E+01 0.4316713E-02 0.3508364E+00 -0.5019598E+00 -0.1511233E+00
75 -1.996064 -2.991423 -0.864652 0.1372023E+00 0.5394127E+00 0.9803556E+00 0.4662595E+01 0.4352574E-01 0.1946964E+00 -0.2545396E+00 -0.5984323E-01
77 -0.865138 3.065823 2.036211 0.1159177E+00 0.4730995E+00 0.7202533E+00 0.4013996E+01 0.8270630E-02 0.1579757E+00 -0.1976766E+00 -0.3970085E-01
79 -2.000794 -0.852354 -2.996713 0.1347109E+00 0.5322521E+00 0.9466982E+00 0.4583181E+01 0.3398827E-01 0.1903507E+00 -0.2476383E+00 -0.5728764E-01
82 -1.732397 -0.524364 -1.732209 0.4564659E-01 0.1841811E+00 0.8175183E-01 0.2181300E+01 0.1271002E-01 0.4743661E-01 -0.4882794E-01 -0.1391335E-02
83 -1.823027 -0.560524 2.765789 0.1361959E+00 0.5721206E+00 0.1030795E+01 0.4342423E+01 0.1055777E-01 0.1988697E+00 -0.2547092E+00 -0.5583952E-01
85 -1.806209 0.557611 -2.795644 0.1498213E+00 0.6206299E+00 0.1250811E+01 0.4692488E+01 0.1477809E-01 0.2247841E+00 -0.2944107E+00 -0.6962660E-01
87 -2.033483 0.851378 3.044167 0.1707512E+00 0.6630274E+00 0.1562616E+01 0.5462036E+01 0.4720816E-01 0.2613996E+00 -0.3570423E+00 -0.9564270E-01
88 -1.738970 0.553343 1.747907 0.4680293E-01 0.1897800E+00 0.8725432E-01 0.2207079E+01 0.1535423E-01 0.4908247E-01 -0.5071994E-01 -0.1637475E-02
91 -1.723010 -1.724910 -0.529390 0.4849993E-01 0.1961573E+00 0.9481675E-01 0.2265916E+01 0.1070437E-01 0.5121272E-01 -0.5338611E-01 -0.2173393E-02
98 -0.856231 -2.996401 -2.006568 0.1332040E+00 0.5195125E+00 0.9146100E+00 0.4608354E+01 0.3325191E-01 0.1863395E+00 -0.2428008E+00 -0.5646136E-01
100 -0.548290 -2.788811 1.804597 0.1177202E+00 0.4898347E+00 0.7423767E+00 0.3977852E+01 0.1008040E-01 0.1628262E+00 -0.2031937E+00 -0.4036751E-01
104 -0.869701 2.008454 3.044537 0.9325388E-01 0.3871617E+00 0.4594826E+00 0.3413231E+01 0.8966826E-02 0.1195883E+00 -0.1423862E+00 -0.2279787E-01
105 0.855320 3.027440 -2.043009 0.1666203E+00 0.6473800E+00 0.1484232E+01 0.5370324E+01 0.3993561E-01 0.2527567E+00 -0.3436684E+00 -0.9091170E-01
106 0.613006 2.901001 1.849385 0.1282189E+00 0.5393780E+00 0.9302710E+00 0.4165243E+01 0.2343918E-01 0.1835063E+00 -0.2321682E+00 -0.4866184E-01
107 -0.558997 -1.823994 2.766421 0.1359722E+00 0.5710178E+00 0.1026702E+01 0.4338906E+01 0.1050000E-01 0.1984026E+00 -0.2540508E+00 -0.5564820E-01
109 -0.522726 -1.731307 -1.733096 0.4579481E-01 0.1848204E+00 0.8243374E-01 0.2185531E+01 0.1307680E-01 0.4763384E-01 -0.4906259E-01 -0.1428747E-02
114 -0.468100 -0.468615 -0.456836 0.1802222E+00 0.4779585E+00 0.1234695E+01 0.8290302E+01 0.9734509E-03 0.2447606E+00 -0.3700315E+00 -0.1252710E+00
115 -0.044566 -0.046436 -2.974239 0.5895325E-02 0.2357551E-01 0.7895780E-03 0.5623390E+00 0.2352999E+01 0.4481645E-02 -0.3069412E-02 0.1412233E-02
116 -0.474678 0.478418 0.491410 0.1852852E+00 0.5017853E+00 0.1332476E+01 0.8269824E+01 0.3775119E-02 0.2565341E+00 -0.3876218E+00 -0.1310877E+00
118 -0.088970 -3.218343 3.221125 0.2359756E+00 0.8676620E+00 0.3001236E+01 0.7156617E+01 0.4527033E-03 0.4033405E+00 -0.5897656E+00 -0.1864250E+00
119 0.067060 -3.206312 -3.225124 0.2357073E+00 0.8643967E+00 0.2987514E+01 0.7170042E+01 0.2895395E-02 0.4023062E+00 -0.5885132E+00 -0.1862070E+00
121 -0.558245 1.803963 -2.794048 0.1231231E+00 0.5135795E+00 0.8203789E+00 0.4088569E+01 0.8811839E-02 0.1730885E+00 -0.2177821E+00 -0.4469360E-01
122 -0.513234 1.769153 1.752606 0.3877891E-01 0.1653544E+00 0.6379488E-01 0.1851499E+01 0.2750508E-01 0.4031547E-01 -0.3929233E-01 0.1023140E-02
123 0.559418 -1.805890 -2.798574 0.1515860E+00 0.6282357E+00 0.1283642E+01 0.4727036E+01 0.1544604E-01 0.2284431E+00 -0.2998273E+00 -0.7138422E-01
126 0.554122 -1.739766 1.748383 0.4674757E-01 0.1895324E+00 0.8699821E-01 0.2205607E+01 0.1537523E-01 0.4900682E-01 -0.5063053E-01 -0.1623714E-02
127 -0.067333 3.200180 -3.245069 0.2363212E+00 0.8648198E+00 0.2999922E+01 0.7197673E+01 0.1738423E-02 0.4034987E+00 -0.5907925E+00 -0.1872938E+00
128 0.070077 3.269365 3.293032 0.2108541E+00 0.7866192E+00 0.2382320E+01 0.6543632E+01 0.4016419E-02 0.3455760E+00 -0.4944971E+00 -0.1489212E+00
130 0.478117 -0.474905 0.491215 0.1853236E+00 0.5022640E+00 0.1334157E+01 0.8264802E+01 0.3745485E-02 0.2566737E+00 -0.3877813E+00 -0.1311077E+00
131 0.477438 0.477218 -0.449579 0.1837222E+00 0.4922314E+00 0.1297619E+01 0.8312149E+01 0.4471672E-02 0.2525178E+00 -0.3819777E+00 -0.1294599E+00
135 -0.004406 -0.006922 2.937166 0.5125065E-02 0.1989337E-01 0.5332959E-03 0.5277202E+00 0.4060070E+01 0.3752985E-02 -0.2532626E-02 0.1220359E-02
136 0.554529 -2.803654 -1.828312 0.1660163E+00 0.6850739E+00 0.1554503E+01 0.5044216E+01 0.1096567E-01 0.2581649E+00 -0.3450612E+00 -0.8689638E-01
137 0.838697 -3.047224 2.017631 0.1560206E+00 0.6055694E+00 0.1283905E+01 0.5145400E+01 0.3385857E-01 0.2307573E+00 -0.3101222E+00 -0.7936491E-01
138 0.539719 1.747752 -1.722516 0.4418253E-01 0.1772030E+00 0.7498674E-01 0.2147301E+01 0.1541553E-01 0.4538835E-01 -0.4647594E-01 -0.1087593E-02
139 0.590134 1.848162 2.840686 0.1298944E+00 0.5512873E+00 0.9607630E+00 0.4164400E+01 0.2097637E-01 0.1875388E+00 -0.2372557E+00 -0.4971693E-01
141 0.834397 1.979362 -3.010025 0.1346873E+00 0.5289826E+00 0.9427305E+00 0.4610160E+01 0.3249143E-01 0.1897760E+00 -0.2473064E+00 -0.5753038E-01
144 0.853109 -2.034275 3.045424 0.1711140E+00 0.6644724E+00 0.1570051E+01 0.5469472E+01 0.4728151E-01 0.2621751E+00 -0.3582321E+00 -0.9605702E-01
146 1.848817 0.589980 2.840764 0.1304272E+00 0.5536418E+00 0.9695454E+00 0.4175080E+01 0.2078827E-01 0.1885861E+00 -0.2387617E+00 -0.5017564E-01
147 1.757373 1.757177 -0.491195 0.3929948E-01 0.1664752E+00 0.6555627E-01 0.1880362E+01 0.9442885E-02 0.4078895E-01 -0.3995908E-01 0.8298652E-03
150 3.060015 -2.039021 0.893344 0.1406161E+00 0.5655725E+00 0.1079010E+01 0.4632866E+01 0.2136323E-01 0.2034380E+00 -0.2654828E+00 -0.6204485E-01
151 1.984540 -3.054009 0.884204 0.1117029E+00 0.4577049E+00 0.6720907E+00 0.3900631E+01 0.9471977E-02 0.1506732E+00 -0.1869202E+00 -0.3624701E-01
152 1.813635 -2.817619 -0.567580 0.1023305E+00 0.4467411E+00 0.5934474E+00 0.3453284E+01 0.2293015E-01 0.1387370E+00 -0.1657888E+00 -0.2705175E-01
153 3.245724 -3.272358 -0.050561 0.2127248E+00 0.7989181E+00 0.2439777E+01 0.6538445E+01 0.4271504E-02 0.3508064E+00 -0.5018833E+00 -0.1510769E+00
154 1.756156 -1.745146 0.551499 0.4269627E-01 0.1840527E+00 0.8080490E-01 0.1952784E+01 0.2262341E-01 0.4565108E-01 -0.4528899E-01 0.3620928E-03
155 2.009347 -0.869742 3.045048 0.9303391E-01 0.3863834E+00 0.4572788E+00 0.3406671E+01 0.9198954E-02 0.1192423E+00 -0.1418887E+00 -0.2264643E-01
156 1.769165 -0.513259 1.752522 0.3865815E-01 0.1647323E+00 0.6327487E-01 0.1848855E+01 0.2803902E-01 0.4014563E-01 -0.3910820E-01 0.1037437E-02
157 2.015094 3.034182 -0.877150 0.9762212E-01 0.4064118E+00 0.5081466E+00 0.3509354E+01 0.6060019E-02 0.1271621E+00 -0.1527212E+00 -0.2555914E-01
158 1.863364 2.893060 0.610461 0.1347717E+00 0.5687569E+00 0.1034980E+01 0.4292241E+01 0.1536422E-01 0.1965112E+00 -0.2508332E+00 -0.5432200E-01
159 1.981576 0.835222 -3.011194 0.1366474E+00 0.5369608E+00 0.9736459E+00 0.4652353E+01 0.3397261E-01 0.1935823E+00 -0.2529243E+00 -0.5934206E-01
160 2.893201 1.862944 0.609935 0.1347589E+00 0.5688648E+00 0.1035100E+01 0.4290752E+01 0.1546731E-01 0.1965132E+00 -0.2508102E+00 -0.5429702E-01
161 3.065737 -0.865159 2.036362 0.1157193E+00 0.4723271E+00 0.7175900E+00 0.4009100E+01 0.8527135E-02 0.1576214E+00 -0.1971611E+00 -0.3953967E-01
162 2.808086 -0.570568 -1.850558 0.1568865E+00 0.6493836E+00 0.1379125E+01 0.4842705E+01 0.1169904E-01 0.2392628E+00 -0.3161797E+00 -0.7691692E-01
164 3.202710 -0.064448 -3.246414 0.2363841E+00 0.8650172E+00 0.3001621E+01 0.7199222E+01 0.1736466E-02 0.4036467E+00 -0.5910390E+00 -0.1873924E+00
165 2.901339 0.612907 1.848913 0.1282842E+00 0.5395242E+00 0.9310511E+00 0.4167647E+01 0.2334891E-01 0.1836101E+00 -0.2323392E+00 -0.4872909E-01
166 3.031245 0.855849 -2.043001 0.1675572E+00 0.6511104E+00 0.1503000E+01 0.5389687E+01 0.4035210E-01 0.2547385E+00 -0.3466993E+00 -0.9196085E-01
167 3.036559 2.013738 -0.876246 0.9704189E-01 0.4042564E+00 0.5019536E+00 0.3493186E+01 0.6407615E-02 0.1262153E+00 -0.1513666E+00 -0.2515124E-01
168 2.818077 -1.834575 -0.588733 0.1117103E+00 0.4839857E+00 0.7140411E+00 0.3689233E+01 0.1776579E-01 0.1550616E+00 -0.1891268E+00 -0.3406519E-01
169 3.281587 3.281608 0.042202 0.2124856E+00 0.7926028E+00 0.2421844E+01 0.6578196E+01 0.1449745E-02 0.3493462E+00 -0.5005416E+00 -0.1511955E+00
170 3.270258 0.070844 3.292737 0.2108166E+00 0.7863655E+00 0.2381039E+01 0.6543798E+01 0.4058245E-02 0.3454700E+00 -0.4943486E+00 -0.1488786E+00
171 1.749087 0.541503 -1.723533 0.4408411E-01 0.1768413E+00 0.7460526E-01 0.2143710E+01 0.1483385E-01 0.4526925E-01 -0.4632816E-01 -0.1058915E-02
172 -3.217578 -0.091549 3.219441 0.2359315E+00 0.8675056E+00 0.2999978E+01 0.7155678E+01 0.4361884E-03 0.4032338E+00 -0.5895913E+00 -0.1863575E+00
173 -3.208106 0.067315 -3.224124 0.2357635E+00 0.8644116E+00 0.2988532E+01 0.7172769E+01 0.2918443E-02 0.4024113E+00 -0.5887197E+00 -0.1863084E+00
174 -2.999430 -0.854985 -2.005120 0.1352659E+00 0.5277737E+00 0.9465389E+00 0.4653852E+01 0.3477411E-01 0.1903032E+00 -0.2486629E+00 -0.5835973E-01
175 -2.804226 0.556613 -1.828404 0.1655361E+00 0.6834722E+00 0.1545637E+01 0.5031686E+01 0.1098416E-01 0.2572044E+00 -0.3435408E+00 -0.8633638E-01
176 -1.801477 -2.780605 0.552006 0.1544866E+00 0.6437501E+00 0.1341681E+01 0.4761174E+01 0.1696891E-01 0.2350003E+00 -0.3090630E+00 -0.7406276E-01
177 -1.834816 2.820148 -0.586184 0.1106780E+00 0.4794243E+00 0.6996085E+00 0.3667148E+01 0.1830578E-01 0.1531591E+00 -0.1864620E+00 -0.3330298E-01
179 -0.852460 -1.998485 -2.997472 0.1343464E+00 0.5307280E+00 0.9408867E+00 0.4575633E+01 0.3384441E-01 0.1896387E+00 -0.2465954E+00 -0.5695669E-01
180 -0.571440 2.808919 -1.848053 0.1578905E+00 0.6534986E+00 0.1398345E+01 0.4863644E+01 0.1173468E-01 0.2413491E+00 -0.3193236E+00 -0.7797447E-01
181 1.805953 -0.557431 -2.796815 0.1213495E+00 0.5056976E+00 0.7939721E+00 0.4053084E+01 0.9139412E-02 0.1696844E+00 -0.2129444E+00 -0.4325999E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -0.000369 2.412910 0.028019 0.3948094E-02 0.1545002E-01 0.1124792E-03 0.4398756E+00 -0.2150544E+00 0.2858174E-02 -0.1853843E-02 0.1004332E-02
68 0.022060 0.018970 -2.286040 0.4678575E-02 0.1920453E-01 0.1592987E-03 0.4696042E+00 -0.3492085E+00 0.3576528E-02 -0.2351922E-02 0.1224606E-02
69 -2.311993 0.035143 0.005054 0.4670647E-02 0.1899007E-01 0.1624498E-03 0.4735673E+00 -0.3762661E+00 0.3539723E-02 -0.2331929E-02 0.1207794E-02
90 -1.120770 1.127956 -1.100927 0.4907747E-02 0.1877755E-01 0.1285076E-03 0.5201291E+00 -0.1229461E+00 0.3536540E-02 -0.2378692E-02 0.1157848E-02
93 -1.116773 -1.120493 1.098933 0.5290383E-02 0.2070885E-01 0.1562683E-03 0.5344853E+00 -0.1804314E+00 0.3912666E-02 -0.2648119E-02 0.1264547E-02
94 0.032524 -2.313837 0.009499 0.4665985E-02 0.1897530E-01 0.1620375E-03 0.4731477E+00 -0.3799140E+00 0.3536639E-02 -0.2329452E-02 0.1207187E-02
103 0.008401 0.008161 2.350923 0.4464102E-02 0.1792809E-01 0.1551312E-03 0.4651961E+00 -0.2993864E+00 0.3335518E-02 -0.2189014E-02 0.1146504E-02
120 1.126141 -1.119847 -1.104127 0.4905790E-02 0.1877012E-01 0.1284441E-03 0.5199892E+00 -0.1340176E+00 0.3535031E-02 -0.2377532E-02 0.1157499E-02
132 2.414042 -0.001250 0.026829 0.3944567E-02 0.1543185E-01 0.1125216E-03 0.4397380E+00 -0.2091597E+00 0.2854725E-02 -0.1851486E-02 0.1003239E-02
134 1.167956 1.167827 1.112099 0.4714312E-02 0.1658501E-01 0.1019246E-03 0.5507161E+00 -0.2292174E+00 0.3144737E-02 -0.2143221E-02 0.1001516E-02
140 1.960871 1.958050 -1.959567 0.1181340E-01 0.5366881E-01 0.1373157E-02 0.7867730E+00 -0.9047013E+00 0.1070418E-01 -0.7991166E-02 0.2713019E-02
178 -1.945027 -1.943160 -1.949424 0.1255169E-01 0.5944476E-01 0.1607745E-02 0.7858445E+00 -0.8959526E+00 0.1185389E-01 -0.8846592E-02 0.3007299E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 126 1 13 2.393617 2.395503 32
2 107 1 24 1.951622 1.952062 28
3 100 1 26 2.009894 2.010309 26
4 144 1 33 1.873414 1.873819 29
5 137 1 39 1.910000 1.910511 27
6 118 1 41 1.749772 1.749782 23
7 109 2 14 2.403196 2.404954 30
8 123 2 21 1.910305 1.910736 28
9 136 2 28 1.876762 1.877047 28
10 179 2 36 1.969187 1.969759 25
11 98 2 37 1.972625 1.973184 28
12 119 2 42 1.750265 1.750276 23
13 138 3 15 2.418567 2.420225 32
14 121 3 23 1.991923 1.992342 27
15 180 3 25 1.895169 1.895499 27
16 141 3 34 1.967508 1.968109 27
17 105 3 40 1.884056 1.884474 28
18 127 3 43 1.749328 1.749338 24
19 122 4 16 2.462799 2.464728 32
20 139 4 22 1.968655 1.968836 28
21 106 4 27 1.973171 1.973345 27
22 104 4 35 2.104467 2.104779 29
23 77 4 38 2.022641 2.022936 25
24 128 4 44 1.793552 1.793556 26
25 154 5 13 2.421896 2.424134 28
26 168 5 18 2.022655 2.022859 26
27 152 5 28 2.057992 2.058206 24
28 150 5 29 1.947204 1.947511 27
29 151 5 39 2.034230 2.034547 25
30 153 5 45 1.789944 1.789951 24
31 147 6 15 2.458307 2.460380 29
32 160 6 20 1.953920 1.954115 27
33 158 6 27 1.953903 1.954098 26
34 167 6 31 2.089009 2.089326 25
35 157 6 40 2.086816 2.087131 25
36 169 6 46 1.790611 1.790613 24
37 56 7 16 2.423491 2.425600 27
38 67 7 19 2.055605 2.055818 24
39 177 7 25 2.026319 2.026518 26
40 61 7 32 2.031843 2.032160 24
41 60 7 38 1.947365 1.947673 26
42 74 7 47 1.789904 1.789912 24
43 91 8 14 2.380224 2.381906 30
44 70 8 17 1.904990 1.905435 26
45 176 8 26 1.902769 1.903212 26
46 63 8 30 1.966096 1.966680 25
47 75 8 37 1.960394 1.960981 25
48 62 8 48 1.748823 1.748833 22
49 82 9 14 2.404655 2.406385 27
50 175 9 19 1.877837 1.878121 25
51 85 9 23 1.914950 1.915383 28
52 174 9 30 1.966398 1.966957 25
53 79 9 36 1.968092 1.968664 25
54 173 9 49 1.750177 1.750186 22
55 88 10 16 2.393141 2.395022 31
56 73 10 17 2.006841 2.007254 24
57 83 10 24 1.950935 1.951372 26
58 59 10 32 1.911755 1.912267 25
59 87 10 35 1.874291 1.874698 29
60 172 10 50 1.749848 1.749856 21
61 156 11 13 2.464264 2.466183 29
62 165 11 20 1.972992 1.973164 25
63 146 11 22 1.967014 1.967196 26
64 161 11 29 2.023339 2.023635 25
65 155 11 33 2.105315 2.105627 27
66 170 11 51 1.793629 1.793631 23
67 171 12 15 2.419404 2.421056 27
68 162 12 18 1.897689 1.898025 26
69 181 12 21 1.997740 1.998168 25
70 166 12 31 1.881748 1.882156 27
71 159 12 34 1.961693 1.962296 26
72 164 12 52 1.749219 1.749227 23
73 130 13 53 1.699678 1.699683 22
74 114 14 53 1.712548 1.712551 24
75 131 15 53 1.704158 1.704161 22
76 116 16 53 1.699796 1.699801 22
77 115 21 23 3.222042 3.226617 35
78 135 22 24 3.323175 3.328229 35

Timing

Factor
Cpu 262259.37
System 590.23
Elapsed 264230.45


Report data Creative Commons License
This HTML file Creative Commons License