GENERAL INFO

Title: /AsTaW As01Ta07W04O39-2H-iso-1089513
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114870
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO39Ta7W4
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: -12
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 0.55
System 0.03
Elapsed 2.13

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 2.50

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.04
Elapsed 2.53

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.71
System 0.02
Elapsed 1.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.76

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -350.6996 eV
Kinetic Energy 418.3396 eV
Coulomb (Steric+OrbInt) Energy 70.0181 eV
XC Energy -447.4254 eV
Solvation -170.5609 eV
Total Bonding Energy -480.3282 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000059562
Orthogonalized Fragments: 0.00039219048567
SCF: 0.00028634491209

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
6.18509613 -10.14145559 -3.37301351 12.34835032

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.11393293 -19.82006794 -22.71559426 21.02709782 42.72919516 19.08683511

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.944483 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.546 41.801 239.034 330.381
Internal Energy (kcal.mol-1): 0.889 0.889 129.270 131.047
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.297 229.258
G (kJ.mol-1 // kcal.mol-1) -46206 // -11043.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.091289 -2.571666 2.632494
W -0.089150 2.575267 2.583248
W 2.527297 -2.625128 0.103070
W 2.534080 0.035224 -2.608037
As -0.041639 -0.063341 -0.031047
Ta 0.128125 2.597443 -2.558608
Ta 2.645581 2.550267 -0.110831
Ta -2.589997 2.570613 0.088464
Ta -2.598179 -2.601995 -0.128075
Ta -2.558537 -0.132220 -2.610965
Ta -2.600601 0.120320 2.580880
Ta 2.602885 -0.127095 2.617469
O 0.961871 -1.034857 0.984191
O -1.068087 -1.016051 -0.981337
O 0.984833 0.920844 -0.999625
O -0.965668 0.975223 0.990681
O -3.073349 -1.223499 1.217693
O 3.015360 -1.206537 -1.101121
O -3.096729 1.169510 -1.196170
O 3.110623 1.205263 1.281760
O 1.302257 -1.136255 -3.175627
O 1.121069 1.190036 3.101520
O -1.146796 1.190743 -3.078750
O -1.136664 -1.200933 3.125043
O -1.183305 3.137387 -1.188214
O -1.120087 -3.054636 1.270923
O 1.151683 3.044353 1.225956
O 1.270154 -3.284702 -0.994208
O 3.457336 -1.564988 1.592770
O -3.462847 -1.667605 -1.628959
O 3.513280 1.454360 -1.480119
O -3.515143 1.540860 1.564795
O 1.471269 -1.549564 3.541104
O 1.665985 1.525403 -3.450067
O -1.498515 1.567144 3.487420
O -1.472777 -1.432747 -3.746646
O -1.461982 -3.809741 -1.292710
O -1.500329 3.459651 1.587225
O 1.561944 -3.447570 1.655801
O 1.576062 3.492147 -1.497560
O -0.219573 -3.822281 3.855174
O 3.896551 -0.271242 -3.716788
O -0.131269 3.837023 -3.868952
O 0.237366 3.813629 3.815517
O 3.861079 -3.787394 -0.116133
O 3.900947 3.826027 0.229848
O -3.845274 3.859693 -0.190727
O -3.882146 -3.839332 0.239588
O -3.861273 0.182428 -3.844442
O -3.815771 -0.204281 3.895990
O 3.817664 0.175146 3.939946
H -0.532162 -1.382182 -3.427378
H -0.511841 -3.513262 -1.224975

Total CPs

Type CP Number
3,-3 53
3,+1 39
3,-1 78
3,+3 13

CP type: (3,-3) Atom

CP # x y z rho
1 0.091289 -2.571666 2.632494 0.4361415E+07
2 -0.089150 2.575267 2.583248 0.4361415E+07
3 2.527297 -2.625128 0.103070 0.4361415E+07
4 2.534080 0.035224 -2.608037 0.4361415E+07
5 -0.041639 -0.063341 -0.031047 0.4276091E+05
6 0.128125 2.597443 -2.558608 0.3882647E+07
7 2.645581 2.550267 -0.110831 0.3882647E+07
8 -2.589997 2.570613 0.088464 0.3882647E+07
9 -2.598179 -2.601995 -0.128075 0.3882647E+07
10 -2.558537 -0.132220 -2.610965 0.3882647E+07
11 -2.600601 0.120320 2.580880 0.3882647E+07
12 2.602885 -0.127095 2.617469 0.3882647E+07
13 0.961871 -1.034857 0.984191 0.3190200E+03
14 -1.068087 -1.016051 -0.981337 0.3190539E+03
15 0.984833 0.920844 -0.999625 0.3190120E+03
16 -0.965668 0.975223 0.990681 0.3190002E+03
17 -3.073349 -1.223499 1.217693 0.3188107E+03
18 3.015360 -1.206537 -1.101121 0.3188262E+03
19 -3.096729 1.169510 -1.196170 0.3188114E+03
20 3.110623 1.205263 1.281760 0.3188134E+03
21 1.302257 -1.136255 -3.175627 0.3191710E+03
22 1.121069 1.190036 3.101520 0.3188530E+03
23 -1.146796 1.190743 -3.078750 0.3188118E+03
24 -1.136664 -1.200933 3.125043 0.3188536E+03
25 -1.183305 3.137387 -1.188214 0.3188085E+03
26 -1.120087 -3.054636 1.270923 0.3188796E+03
27 1.151683 3.044353 1.225956 0.3188615E+03
28 1.270154 -3.284702 -0.994208 0.3191662E+03
29 3.457336 -1.564988 1.592770 0.3188762E+03
30 -3.462847 -1.667605 -1.628959 0.3188271E+03
31 3.513280 1.454360 -1.480119 0.3188743E+03
32 -3.515143 1.540860 1.564795 0.3188399E+03
33 1.471269 -1.549564 3.541104 0.3188791E+03
34 1.665985 1.525403 -3.450067 0.3188695E+03
35 -1.498515 1.567144 3.487420 0.3188727E+03
36 -1.472777 -1.432747 -3.746646 0.3186215E+03
37 -1.461982 -3.809741 -1.292710 0.3186218E+03
38 -1.500329 3.459651 1.587225 0.3188769E+03
39 1.561944 -3.447570 1.655801 0.3188829E+03
40 1.576062 3.492147 -1.497560 0.3188376E+03
41 -0.219573 -3.822281 3.855174 0.3191391E+03
42 3.896551 -0.271242 -3.716788 0.3191178E+03
43 -0.131269 3.837023 -3.868952 0.3190244E+03
44 0.237366 3.813629 3.815517 0.3191328E+03
45 3.861079 -3.787394 -0.116133 0.3191209E+03
46 3.900947 3.826027 0.229848 0.3190244E+03
47 -3.845274 3.859693 -0.190727 0.3190279E+03
48 -3.882146 -3.839332 0.239588 0.3190307E+03
49 -3.861273 0.182428 -3.844442 0.3190257E+03
50 -3.815771 -0.204281 3.895990 0.3190335E+03
51 3.817664 0.175146 3.939946 0.3190285E+03
52 -0.532162 -1.382182 -3.427378 0.4474285E+00
53 -0.511841 -3.513262 -1.224975 0.4430767E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.212512 1.350788 1.135129 0.2411626E-01 0.8753515E-01 0.1096735E-01 0.1584700E+01 -0.5394525E+01 0.2036907E-01 -0.1885434E-01 0.1514722E-02
55 -0.563165 -0.559351 1.719703 0.7700201E-02 0.2929960E-01 0.6702597E-03 0.7061901E+00 -0.1420287E+01 0.5745395E-02 -0.4165890E-02 0.1579505E-02
64 -1.717053 -0.545870 0.606698 0.8346392E-02 0.3070202E-01 0.7770467E-03 0.7708043E+00 -0.1484806E+01 0.6103056E-02 -0.4530606E-02 0.1572450E-02
65 -0.551098 1.698547 -0.577612 0.7281555E-02 0.2665875E-01 0.5537523E-03 0.7070990E+00 -0.1418054E+01 0.5228558E-02 -0.3792428E-02 0.1436130E-02
67 -2.992596 -0.178298 -0.143847 0.4788293E-02 0.1782132E-01 0.3636768E-03 0.5259864E+00 -0.3488928E+01 0.3360794E-02 -0.2266257E-02 0.1094536E-02
74 -0.605122 -1.708104 0.545150 0.8374296E-02 0.3180905E-01 0.8384210E-03 0.7481287E+00 -0.1490698E+01 0.6293060E-02 -0.4633859E-02 0.1659201E-02
76 -1.724191 0.572789 -0.524358 0.8244314E-02 0.3022115E-01 0.7467438E-03 0.7671726E+00 -0.1474576E+01 0.6002893E-02 -0.4450498E-02 0.1552394E-02
77 -1.791120 1.810413 -1.790211 0.1109056E-01 0.4963003E-01 0.1637272E-02 0.7658158E+00 -0.1246007E+01 0.9855315E-02 -0.7303124E-02 0.2552191E-02
80 0.373404 -0.756325 -1.863834 0.5721613E-02 0.2215297E-01 0.5289732E-03 0.5693492E+00 -0.2155201E+01 0.4217693E-02 -0.2897145E-02 0.1320548E-02
81 -0.582113 0.520569 -1.691867 0.8192842E-02 0.3015244E-01 0.7508316E-03 0.7609364E+00 -0.1486750E+01 0.5981410E-02 -0.4424710E-02 0.1556699E-02
82 -2.061379 2.040731 2.054343 0.1153702E-01 0.4938100E-01 0.1369392E-02 0.8220074E+00 -0.1110937E+01 0.9921482E-02 -0.7497713E-02 0.2423769E-02
83 -0.051587 -1.081952 -2.254824 0.5912137E-02 0.2275757E-01 0.6264275E-03 0.5853219E+00 -0.2988170E+01 0.4347949E-02 -0.3006506E-02 0.1341443E-02
84 -1.783180 -1.790982 1.845022 0.1151414E-01 0.5434961E-01 0.1968364E-02 0.7443934E+00 -0.1257779E+01 0.1074400E-01 -0.7900592E-02 0.2843405E-02
85 -2.241573 -1.136740 -1.440397 0.2747441E-01 0.1061332E+00 0.1532818E-01 0.1624211E+01 -0.3759819E+01 0.2487148E-01 -0.2320966E-01 0.1661820E-02
89 2.207869 1.337366 -1.060909 0.2475014E-01 0.9377327E-01 0.1207517E-01 0.1544651E+01 -0.4132381E+01 0.2166417E-01 -0.1988502E-01 0.1779149E-02
90 -1.421999 2.191521 1.059794 0.2499485E-01 0.9436839E-01 0.1122805E-01 0.1560286E+01 -0.2753454E+01 0.2186313E-01 -0.2013417E-01 0.1728963E-02
94 -1.389539 1.082603 2.211258 0.2521471E-01 0.9531980E-01 0.1200461E-01 0.1567424E+01 -0.3284649E+01 0.2211191E-01 -0.2039387E-01 0.1718042E-02
97 -0.017014 -2.270850 -0.968205 0.5724120E-02 0.2208879E-01 0.6335275E-03 0.5714204E+00 -0.5540021E+01 0.4207381E-02 -0.2892565E-02 0.1314817E-02
98 0.125311 -3.134079 0.189257 0.5441253E-02 0.2156102E-01 0.5727063E-03 0.5379914E+00 -0.4742768E+01 0.4076823E-02 -0.2763389E-02 0.1313433E-02
100 0.105564 0.046348 -3.087941 0.4886656E-02 0.1869981E-01 0.4290524E-03 0.5185558E+00 -0.4571414E+01 0.3520673E-02 -0.2366392E-02 0.1154280E-02
102 0.575835 1.675963 0.505413 0.7399468E-02 0.2847967E-01 0.6322254E-03 0.6798488E+00 -0.1419914E+01 0.5553357E-02 -0.3986795E-02 0.1566561E-02
103 0.130853 -0.136770 3.075424 0.5403054E-02 0.2135092E-01 0.5476942E-03 0.5369438E+00 -0.4032346E+01 0.4036163E-02 -0.2734597E-02 0.1301566E-02
104 1.717054 0.528460 0.575194 0.6727656E-02 0.2481644E-01 0.4784707E-03 0.6657534E+00 -0.1416440E+01 0.4824474E-02 -0.3444839E-02 0.1379635E-02
105 0.552476 0.478894 1.720872 0.7407676E-02 0.2852939E-01 0.6275580E-03 0.6799190E+00 -0.1408432E+01 0.5563136E-02 -0.3993923E-02 0.1569213E-02
112 1.627897 -2.006041 -1.888055 0.7054606E-02 0.3106639E-01 0.9185036E-03 0.5755861E+00 -0.1720516E+01 0.5922789E-02 -0.4078981E-02 0.1843808E-02
114 -0.176074 0.154943 3.069554 0.5374491E-02 0.2135750E-01 0.5190944E-03 0.5320571E+00 -0.2843052E+01 0.4033060E-02 -0.2726743E-02 0.1306317E-02
121 0.532704 -1.723635 -1.616284 0.3308691E-02 0.1246557E-01 0.9206892E-04 0.4061264E+00 -0.1160119E+01 0.2288537E-02 -0.1460681E-02 0.8278559E-03
131 1.658330 -0.581396 -0.524813 0.8527368E-02 0.3376136E-01 0.9041834E-03 0.7264708E+00 -0.1439354E+01 0.6648838E-02 -0.4857334E-02 0.1791503E-02
132 0.106221 3.041427 -0.087775 0.4908941E-02 0.1874877E-01 0.4281731E-03 0.5211387E+00 -0.4744220E+01 0.3531909E-02 -0.2376624E-02 0.1155285E-02
135 0.341439 -1.942635 -0.687693 0.5529364E-02 0.2142132E-01 0.5005808E-03 0.5561932E+00 -0.2239011E+01 0.4066653E-02 -0.2777976E-02 0.1288677E-02
136 3.023492 0.039776 0.030667 0.4669159E-02 0.1803395E-01 0.3969754E-03 0.4984099E+00 -0.5573427E+01 0.3380172E-02 -0.2251855E-02 0.1128317E-02
138 1.407252 -1.071138 2.225303 0.2350767E-01 0.8722433E-01 0.9392717E-02 0.1524023E+01 -0.2593464E+01 0.2007621E-01 -0.1834635E-01 0.1729867E-02
140 1.255112 -2.225625 1.269740 0.2742507E-01 0.1114923E+00 0.1815121E-01 0.1541516E+01 -0.8276535E+01 0.2574318E-01 -0.2361329E-01 0.2129894E-02
142 2.171781 -1.102761 1.434268 0.2500107E-01 0.9449293E-01 0.1218941E-01 0.1558876E+01 -0.3905863E+01 0.2188644E-01 -0.2014964E-01 0.1736795E-02
145 1.076724 1.423172 -2.203433 0.2474395E-01 0.9320422E-01 0.1045430E-01 0.1553433E+01 -0.2425051E+01 0.2156681E-01 -0.1983256E-01 0.1734247E-02
146 2.065414 -2.055112 2.151486 0.1194242E-01 0.5362261E-01 0.1680705E-02 0.8018363E+00 -0.1146971E+01 0.1072862E-01 -0.8051597E-02 0.2677028E-02
149 1.796118 1.788871 1.842556 0.1154824E-01 0.5445915E-01 0.1974445E-02 0.7465670E+00 -0.1255176E+01 0.1077058E-01 -0.7926379E-02 0.2844204E-02
151 1.377831 2.166991 -1.113177 0.2330763E-01 0.8495137E-01 0.1039240E-01 0.1542670E+01 -0.6035936E+01 0.1961906E-01 -0.1800028E-01 0.1618783E-02
160 2.103218 2.045854 -2.016097 0.1141371E-01 0.4826846E-01 0.1334410E-02 0.8260279E+00 -0.1128860E+01 0.9706039E-02 -0.7344963E-02 0.2361076E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.818104 -2.830328 0.610231 0.9630287E-01 0.4121084E+00 0.5088800E+00 0.3383248E+01 0.2668425E-01 0.1267791E+00 -0.1505311E+00 -0.2375199E-01
57 -1.791037 -1.767259 -0.534376 0.4895540E-01 0.2078017E+00 0.1107244E+00 0.2172527E+01 0.2435235E-01 0.5344423E-01 -0.5493803E-01 -0.1493805E-02
58 -3.286481 -3.265501 0.067537 0.1958153E+00 0.7522627E+00 0.2093179E+01 0.6048598E+01 0.2728465E-02 0.3149661E+00 -0.4418665E+00 -0.1269004E+00
60 -3.075972 0.874203 2.034950 0.1323375E+00 0.5320268E+00 0.9472776E+00 0.4451278E+01 0.1767429E-01 0.1873461E+00 -0.2416855E+00 -0.5433941E-01
61 -3.068812 2.019353 0.869734 0.1156690E+00 0.4723689E+00 0.7164923E+00 0.4005841E+01 0.7632616E-02 0.1575713E+00 -0.1970503E+00 -0.3947904E-01
63 -3.046134 -2.099592 -0.925064 0.1338573E+00 0.5307075E+00 0.9603659E+00 0.4548080E+01 0.3065023E-01 0.1890221E+00 -0.2453673E+00 -0.5634522E-01
66 -3.025437 -0.943845 -2.085230 0.1129879E+00 0.4557920E+00 0.6748969E+00 0.3992389E+01 0.1053445E-01 0.1517861E+00 -0.1896242E+00 -0.3783812E-01
68 -3.263010 3.261679 -0.060257 0.1959537E+00 0.7424780E+00 0.2069794E+01 0.6135527E+01 0.3389017E-02 0.3135586E+00 -0.4414977E+00 -0.1279391E+00
70 -2.841209 -0.593599 1.854916 0.1294766E+00 0.5446478E+00 0.9468383E+00 0.4192597E+01 0.1872989E-01 0.1859200E+00 -0.2356781E+00 -0.4975805E-01
71 -3.256902 0.034941 -3.272352 0.1954832E+00 0.7482151E+00 0.2079203E+01 0.6064137E+01 0.1280874E-02 0.3137558E+00 -0.4404579E+00 -0.1267020E+00
72 -3.252104 -0.052677 3.285911 0.1964237E+00 0.7467829E+00 0.2085390E+01 0.6124567E+01 0.2135999E-02 0.3150356E+00 -0.4433754E+00 -0.1283398E+00
73 -2.835208 0.558745 -1.858978 0.1214226E+00 0.5137117E+00 0.8291431E+00 0.3993863E+01 0.1131067E-01 0.1711059E+00 -0.2137838E+00 -0.4267795E-01
75 0.872135 -3.020144 2.103441 0.1336782E+00 0.5260978E+00 0.9230154E+00 0.4577706E+01 0.5470987E-01 0.1880297E+00 -0.2445349E+00 -0.5650523E-01
79 -2.849209 1.824009 -0.593771 0.1312229E+00 0.5473388E+00 0.9653352E+00 0.4266185E+01 0.1892941E-01 0.1885168E+00 -0.2401990E+00 -0.5168213E-01
86 -1.743485 1.735156 0.523160 0.4038829E-01 0.1688861E+00 0.6877810E-01 0.1939896E+01 0.1328905E-01 0.4179857E-01 -0.4137563E-01 0.4229472E-03
87 -1.841258 2.861680 -0.590182 0.1257122E+00 0.5333124E+00 0.8946378E+00 0.4076246E+01 0.1227610E-01 0.1794651E+00 -0.2256021E+00 -0.4613700E-01
88 -2.008601 3.029162 0.879227 0.1065907E+00 0.4367932E+00 0.6037332E+00 0.3780385E+01 0.1370186E-01 0.1416008E+00 -0.1740033E+00 -0.3240251E-01
91 -1.773225 -0.554479 -1.754099 0.4714236E-01 0.1993087E+00 0.1010672E+00 0.2127024E+01 0.2501094E-01 0.5088205E-01 -0.5193693E-01 -0.1054875E-02
92 -1.825612 -0.580983 2.857100 0.1061115E+00 0.4583912E+00 0.6336819E+00 0.3575316E+01 0.9652144E-02 0.1446858E+00 -0.1747737E+00 -0.3008796E-01
93 -1.807476 0.568977 -2.849940 0.1236232E+00 0.5169867E+00 0.8534547E+00 0.4089157E+01 0.3038544E-01 0.1742494E+00 -0.2192522E+00 -0.4500276E-01
95 -1.747704 0.530611 1.747984 0.4171695E-01 0.1749698E+00 0.7438172E-01 0.1976230E+01 0.1528581E-01 0.4356917E-01 -0.4339588E-01 0.1732925E-03
96 -2.010490 0.884181 3.049567 0.1129434E+00 0.4636381E+00 0.6855648E+00 0.3922252E+01 0.2206371E-01 0.1530441E+00 -0.1901787E+00 -0.3713456E-01
99 -1.972320 -0.813612 -3.198470 0.1141059E+00 0.4421638E+00 0.6739801E+00 0.4183537E+01 0.8723638E-01 0.1507693E+00 -0.1909977E+00 -0.4022837E-01
109 0.067880 -2.192477 -0.941102 0.5730012E-02 0.2201738E-01 0.6976329E-03 0.5742576E+00 0.4772441E+01 0.4196382E-02 -0.2888419E-02 0.1307963E-02
110 0.105477 -1.291589 -3.355785 0.2956719E-01 0.9487937E-01 0.3573587E-01 0.2053327E+01 0.3838920E-02 0.2393066E-01 -0.2414148E-01 -0.2108192E-03
111 1.747576 -0.565035 1.765211 0.3667065E-01 0.1534526E+00 0.5478099E-01 0.1817621E+01 0.2606027E-01 0.3719705E-01 -0.3603094E-01 0.1166107E-02
113 -0.744949 -1.393363 -3.498644 0.3216474E+00 -0.1620791E+01 0.5640265E+01 -0.6419769E+01 0.1632102E-02 0.1634142E+00 -0.7320261E+00 -0.5686120E+00
115 -0.838461 2.029832 3.048965 0.1400817E+00 0.5441130E+00 0.1012112E+01 0.4785123E+01 0.2246028E-01 0.1991708E+00 -0.2623134E+00 -0.6314257E-01
116 0.012266 -0.024255 3.070662 0.5414795E-02 0.2106664E-01 0.6114401E-03 0.5461619E+00 0.4227837E+01 0.3990514E-02 -0.2714369E-02 0.1276145E-02
119 -0.540562 -0.522425 -0.488557 0.1884006E+00 0.5049521E+00 0.1351564E+01 0.8449550E+01 0.2180707E-01 0.2619344E+00 -0.3976308E+00 -0.1356964E+00
120 0.440417 -0.532072 0.457049 0.1748948E+00 0.4423912E+00 0.1102746E+01 0.8519905E+01 0.4815692E-02 0.2307790E+00 -0.3509602E+00 -0.1201812E+00
122 1.345374 -2.186340 -2.062549 0.7468413E-02 0.2864163E-01 0.1454602E-02 0.6865350E+00 0.3551404E+00 0.5592916E-02 -0.4025426E-02 0.1567491E-02
123 -0.550301 1.847988 -2.824876 0.1303764E+00 0.5532335E+00 0.9662992E+00 0.4175447E+01 0.8591313E-02 0.1884555E+00 -0.2386026E+00 -0.5014710E-01
124 -0.516840 1.741559 1.753960 0.4373125E-01 0.1729330E+00 0.7228674E-01 0.2162993E+01 0.1593836E-01 0.4440770E-01 -0.4558215E-01 -0.1174452E-02
125 0.114458 -1.023985 -2.096550 0.5963663E-02 0.2283818E-01 0.7862834E-03 0.5917524E+00 0.2184018E+01 0.4369470E-02 -0.3029394E-02 0.1340076E-02
126 -0.567480 2.875231 -1.828195 0.1293620E+00 0.5394718E+00 0.9385592E+00 0.4226577E+01 0.1778459E-01 0.1849170E+00 -0.2349659E+00 -0.5004899E-01
127 -0.840746 3.030695 2.044199 0.1449436E+00 0.5648964E+00 0.1093159E+01 0.4878758E+01 0.3037147E-01 0.2089824E+00 -0.2767408E+00 -0.6775833E-01
128 -0.557152 -2.814380 1.901493 0.1627341E+00 0.6725184E+00 0.1485399E+01 0.4970195E+01 0.1934949E-01 0.2513592E+00 -0.3345888E+00 -0.8322962E-01
129 -0.075174 -3.245344 3.290972 0.2199386E+00 0.8121791E+00 0.2591434E+01 0.6799291E+01 0.3546317E-02 0.3654566E+00 -0.5278685E+00 -0.1624118E+00
130 -0.562443 -1.836078 2.882134 0.1552947E+00 0.6277920E+00 0.1319886E+01 0.4924834E+01 0.1409709E-01 0.2334558E+00 -0.3099636E+00 -0.7650782E-01
133 -0.010022 3.261785 -3.261024 0.1951499E+00 0.7403401E+00 0.2052827E+01 0.6111235E+01 0.3792584E-02 0.3119064E+00 -0.4387277E+00 -0.1268213E+00
137 1.712487 -1.795746 0.532027 0.4645321E-01 0.1821129E+00 0.8334123E-01 0.2271427E+01 0.1391365E-01 0.4758782E-01 -0.4964742E-01 -0.2059598E-02
139 0.452597 0.409479 -0.498363 0.1771848E+00 0.4537450E+00 0.1145734E+01 0.8488780E+01 0.6237447E-02 0.2361134E+00 -0.3587906E+00 -0.1226772E+00
141 0.098182 -3.449027 -1.142004 0.3390231E-01 0.1050388E+00 0.4807420E-01 0.2329767E+01 0.5595062E-02 0.2770295E-01 -0.2914621E-01 -0.1443263E-02
144 0.539197 1.723241 -1.742569 0.4063289E-01 0.1708094E+00 0.7041007E-01 0.1937452E+01 0.2054562E-01 0.4225720E-01 -0.4181204E-01 0.4451594E-03
147 0.826230 -2.018605 3.100855 0.1440713E+00 0.5634660E+00 0.1082066E+01 0.4842185E+01 0.2366789E-01 0.2075946E+00 -0.2743227E+00 -0.6672811E-01
148 0.515611 -1.771568 1.774467 0.4464320E-01 0.1757136E+00 0.7554022E-01 0.2203265E+01 0.1386611E-01 0.4541658E-01 -0.4690476E-01 -0.1488181E-02
150 0.937301 2.024407 -3.018263 0.1005065E+00 0.4171727E+00 0.5370562E+00 0.3588839E+01 0.2289837E-01 0.1319107E+00 -0.1595282E+00 -0.2761750E-01
152 0.895513 3.060717 -1.990354 0.1212488E+00 0.4936995E+00 0.7908522E+00 0.4145845E+01 0.5986075E-02 0.1675666E+00 -0.2117084E+00 -0.4414177E-01
153 0.573511 2.811465 1.855294 0.1577471E+00 0.6475044E+00 0.1381845E+01 0.4901243E+01 0.1540003E-01 0.2401497E+00 -0.3184234E+00 -0.7827364E-01
155 1.727299 0.465800 -1.768277 0.4593997E-01 0.1807230E+00 0.8143935E-01 0.2246903E+01 0.1202633E-01 0.4703996E-01 -0.4889917E-01 -0.1859210E-02
156 1.817886 0.570669 2.863068 0.1075841E+00 0.4629246E+00 0.6490682E+00 0.3622568E+01 0.1619668E-01 0.1470281E+00 -0.1783250E+00 -0.3129694E-01
157 2.009461 -3.043196 0.926891 0.1235933E+00 0.4683688E+00 0.7563026E+00 0.4511802E+01 0.2727168E-01 0.1661109E+00 -0.2151297E+00 -0.4901873E-01
158 1.844997 -2.977586 -0.482244 0.2091520E+00 0.8295948E+00 0.2452292E+01 0.6121395E+01 0.1717154E-01 0.3498607E+00 -0.4923227E+00 -0.1424620E+00
159 1.778837 1.701122 -0.539284 0.3628199E-01 0.1520584E+00 0.5341809E-01 0.1802000E+01 0.2457162E-01 0.3676011E-01 -0.3550562E-01 0.1254484E-02
161 1.997694 -0.877956 3.095339 0.1107182E+00 0.4592897E+00 0.6639393E+00 0.3830230E+01 0.1808835E-01 0.1498477E+00 -0.1848729E+00 -0.3502524E-01
162 2.070712 3.040314 -0.844871 0.1264289E+00 0.5165187E+00 0.8694775E+00 0.4248845E+01 0.1446895E-01 0.1775285E+00 -0.2259272E+00 -0.4839877E-01
163 2.064508 0.831434 -3.042020 0.1532392E+00 0.5785063E+00 0.1209931E+01 0.5227026E+01 0.2540931E-01 0.2224122E+00 -0.3001978E+00 -0.7778563E-01
164 2.774156 -0.622033 -1.807943 0.1176146E+00 0.4808184E+00 0.7284975E+00 0.4046387E+01 0.5628675E-02 0.1612021E+00 -0.2021996E+00 -0.4099752E-01
165 3.045594 -0.891356 2.067300 0.1360346E+00 0.5432505E+00 0.1000966E+01 0.4564169E+01 0.2608740E-01 0.1938537E+00 -0.2518948E+00 -0.5804110E-01
166 2.863044 0.581536 1.904700 0.1353217E+00 0.5714444E+00 0.1047720E+01 0.4301153E+01 0.1245614E-01 0.1976520E+00 -0.2524429E+00 -0.5479088E-01
167 2.883125 1.834750 0.628272 0.1227831E+00 0.5242516E+00 0.8589721E+00 0.3986920E+01 0.1365272E-01 0.1744648E+00 -0.2178667E+00 -0.4340191E-01
168 3.095763 1.961975 -0.838389 0.1377167E+00 0.5468909E+00 0.1022840E+01 0.4627610E+01 0.2639349E-01 0.1965984E+00 -0.2564740E+00 -0.5987566E-01
169 3.254224 0.034021 3.326304 0.1958212E+00 0.7402539E+00 0.2062132E+01 0.6147031E+01 0.2631224E-02 0.3129742E+00 -0.4408849E+00 -0.1279107E+00
170 -2.841040 -1.868893 0.586777 0.1251623E+00 0.5289813E+00 0.8852960E+00 0.4079707E+01 0.6511623E-02 0.1780839E+00 -0.2239225E+00 -0.4583859E-01
171 -1.983004 -3.228146 -0.736518 0.1177147E+00 0.4567606E+00 0.7222727E+00 0.4265558E+01 0.9068582E-01 0.1573076E+00 -0.2004250E+00 -0.4311740E-01
172 -0.725969 -3.578941 -1.240033 0.3184072E+00 -0.1605983E+01 0.5550206E+01 -0.6370552E+01 0.2192318E-02 0.1586277E+00 -0.7187511E+00 -0.5601234E+00
173 -0.485141 0.436788 0.461370 0.1752486E+00 0.4485129E+00 0.1115812E+01 0.8431974E+01 0.7521142E-02 0.2323292E+00 -0.3525301E+00 -0.1202010E+00
174 0.555871 1.832405 2.845922 0.1527588E+00 0.6244814E+00 0.1285358E+01 0.4816934E+01 0.1207861E-01 0.2294171E+00 -0.3027139E+00 -0.7329679E-01
175 0.085775 3.242268 3.246996 0.2195137E+00 0.8087091E+00 0.2576600E+01 0.6806497E+01 0.1583960E-02 0.3641380E+00 -0.5260988E+00 -0.1619607E+00
176 1.856016 2.801205 0.596288 0.1012050E+00 0.4349035E+00 0.5680301E+00 0.3482491E+01 0.1984815E-01 0.1355901E+00 -0.1624542E+00 -0.2686418E-01
177 3.037422 0.784159 -2.001206 0.1077824E+00 0.4288561E+00 0.5741509E+00 0.3922365E+01 0.1406038E-01 0.1415648E+00 -0.1759155E+00 -0.3435075E-01
178 3.245521 -3.251056 -0.013832 0.2164790E+00 0.8010241E+00 0.2512740E+01 0.6714196E+01 0.1543059E-01 0.3575971E+00 -0.5149381E+00 -0.1573410E+00
179 3.004111 -2.055805 0.891403 0.1101518E+00 0.4391172E+00 0.6041545E+00 0.3972087E+01 0.1720704E-01 0.1458617E+00 -0.1819441E+00 -0.3608240E-01
180 2.771171 -1.866882 -0.539792 0.1467238E+00 0.5986826E+00 0.1176736E+01 0.4698047E+01 0.1359503E-01 0.2169737E+00 -0.2842768E+00 -0.6730308E-01
181 3.318645 3.234075 0.070805 0.1953571E+00 0.7376324E+00 0.2050851E+01 0.6144525E+01 0.3852799E-02 0.3117888E+00 -0.4391695E+00 -0.1273807E+00
182 3.267789 -0.128957 -3.204987 0.2161867E+00 0.8004370E+00 0.2506213E+01 0.6704003E+01 0.1500649E-01 0.3569950E+00 -0.5138807E+00 -0.1568857E+00
183 1.866587 -0.592498 -2.909594 0.2105596E+00 0.8306215E+00 0.2475576E+01 0.6182563E+01 0.1339885E-01 0.3524107E+00 -0.4971659E+00 -0.1447553E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -1.139394 -1.130109 1.188652 0.4871129E-02 0.1825814E-01 0.1216122E-03 0.5282903E+00 -0.1724082E+00 0.3444924E-02 -0.2325312E-02 0.1119612E-02
62 -1.967647 1.943710 1.955716 0.1148550E-01 0.4868168E-01 0.1036837E-02 0.8276192E+00 -0.8340640E+00 0.9792358E-02 -0.7414297E-02 0.2378061E-02
69 -2.423343 0.025987 0.054138 0.4216295E-02 0.1650018E-01 0.1286441E-03 0.4595605E+00 -0.2044928E+00 0.3065982E-02 -0.2006918E-02 0.1059064E-02
78 -1.127769 1.168140 -1.117886 0.4792527E-02 0.1716418E-01 0.1079843E-03 0.5469289E+00 -0.1229460E+00 0.3251847E-02 -0.2212648E-02 0.1039199E-02
101 -0.034824 -0.172401 -2.377541 0.3728197E-02 0.1475626E-01 0.9080277E-04 0.4186025E+00 -0.3838873E+00 0.2716751E-02 -0.1744438E-02 0.9723127E-03
106 -0.056990 -2.386067 -0.121743 0.3837310E-02 0.1542200E-01 0.9585697E-04 0.4202591E+00 -0.4117409E+00 0.2840385E-02 -0.1825270E-02 0.1015115E-02
107 0.009644 -0.026141 2.339560 0.4214080E-02 0.1700297E-01 0.1210827E-03 0.4455806E+00 -0.2765687E+00 0.3149503E-02 -0.2048264E-02 0.1101239E-02
108 1.145265 1.074409 1.115499 0.4275732E-02 0.1603719E-01 0.9490459E-04 0.4839891E+00 -0.9892960E-01 0.2996275E-02 -0.1983252E-02 0.1013023E-02
117 1.980071 1.931441 -1.906244 0.1132661E-01 0.4749919E-01 0.9582184E-03 0.8287566E+00 -0.7933798E+00 0.9556752E-02 -0.7238705E-02 0.2318047E-02
118 0.029153 2.337286 -0.034155 0.3969251E-02 0.1570412E-01 0.1055156E-03 0.4366303E+00 -0.2411435E+00 0.2903058E-02 -0.1880085E-02 0.1022973E-02
134 0.842212 -1.459545 -1.361651 0.3155492E-02 0.1234579E-01 0.6401016E-04 0.3789128E+00 -0.7666071E+00 0.2252548E-02 -0.1418648E-02 0.8339002E-03
143 1.923406 -1.913808 2.000676 0.1176250E-01 0.5227779E-01 0.1120702E-02 0.8019161E+00 -0.7335986E+00 0.1045973E-01 -0.7850016E-02 0.2609716E-02
154 2.366608 0.019282 0.070635 0.3922198E-02 0.1579310E-01 0.1119832E-03 0.4256262E+00 -0.2075624E+00 0.2912264E-02 -0.1876254E-02 0.1036010E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 148 1 13 2.415905 2.417464 29
2 130 1 24 1.905094 1.905403 27
3 128 1 26 1.885356 1.885740 27
4 147 1 33 1.942835 1.943296 27
5 75 1 39 1.970778 1.971305 24
6 129 1 41 1.776406 1.776416 24
7 120 2 13 1.726727 1.726734 23
8 119 2 14 1.692424 1.692451 24
9 139 2 15 1.720583 1.720590 23
10 173 2 16 1.725217 1.725223 20
11 144 3 15 2.444456 2.446433 31
12 123 3 23 1.968445 1.968658 27
13 126 3 25 1.972148 1.972307 27
14 150 3 34 2.075809 2.076061 26
15 152 3 40 2.005702 2.005946 26
16 133 3 43 1.822318 1.822326 25
17 124 4 16 2.421712 2.423380 29
18 174 4 22 1.911048 1.911394 25
19 153 4 27 1.897880 1.898222 26
20 115 4 35 1.954520 1.954963 27
21 127 4 38 1.940521 1.940971 27
22 175 4 44 1.777257 1.777261 25
23 137 5 13 2.399144 2.400949 30
24 180 5 18 1.923716 1.924171 25
25 158 5 28 1.794287 1.794438 26
26 179 5 29 2.051359 2.051783 24
27 157 5 39 2.004817 2.005290 25
28 178 5 45 1.782663 1.782681 22
29 159 6 15 2.490594 2.492628 29
30 167 6 20 1.991132 1.991307 25
31 176 6 27 2.064667 2.064872 24
32 168 6 31 1.956748 1.957003 24
33 162 6 40 1.988474 1.988704 25
34 181 6 46 1.821969 1.821979 24
35 86 7 16 2.449022 2.450930 27
36 79 7 19 1.967270 1.967458 25
37 87 7 25 1.982402 1.982583 26
38 61 7 32 2.023819 2.024041 25
39 88 7 38 2.055249 2.055475 27
40 68 7 47 1.820823 1.820830 24
41 57 8 14 2.363145 2.365677 27
42 170 8 17 1.984220 1.984399 24
43 56 8 26 2.084907 2.085128 26
44 63 8 30 1.968092 1.968345 24
45 171 8 37 2.026319 2.026839 24
46 58 8 48 1.820646 1.820662 25
47 91 9 14 2.378715 2.381270 30
48 73 9 19 1.996446 1.996624 27
49 93 9 23 1.990494 1.990666 27
50 66 9 30 2.034581 2.034811 25
51 99 9 36 2.039611 2.040036 29
52 71 9 49 1.821425 1.821434 23
53 95 10 16 2.435693 2.437628 30
54 70 10 17 1.971704 1.971905 25
55 92 10 24 2.045711 2.045948 28
56 60 10 32 1.971484 1.971712 24
57 96 10 35 2.032169 2.032410 29
58 72 10 50 1.819757 1.819768 25
59 111 11 13 2.486877 2.488911 32
60 166 11 20 1.953738 1.953933 25
61 156 11 22 2.040813 2.041024 25
62 165 11 29 1.961537 1.961800 27
63 161 11 33 2.038891 2.039124 25
64 169 11 51 1.820984 1.820992 23
65 155 12 15 2.402391 2.404309 28
66 164 12 18 2.011068 2.011471 25
67 183 12 21 1.792180 1.792307 23
68 177 12 31 2.060334 2.060760 24
69 163 12 34 1.919176 1.919560 25
70 182 12 42 1.783137 1.783158 22
71 125 14 21 3.232320 3.236036 35
72 109 14 28 3.257961 3.263017 35
73 122 21 28 3.061934 3.066353 35
74 110 21 52 1.867874 1.870347 27
75 116 22 24 3.288563 3.290623 35
76 141 28 53 1.811353 1.814417 26
77 113 36 52 0.994607 0.994666 19
78 172 37 53 0.997626 0.997689 17

Timing

Factor
Cpu 405682.87
System 895.35
Elapsed 409722.78


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