GENERAL INFO

Title: /AsTaW As01Ta07W05O40-0H-iso-217912320
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114875
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40Ta7W5
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: -10
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 1.37
System 0.05
Elapsed 10.36

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.08
Elapsed 5.02

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.06
Elapsed 3.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.08
Elapsed 3.30

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -378.7005 eV
Kinetic Energy 432.2416 eV
Coulomb (Steric+OrbInt) Energy 19.9744 eV
XC Energy -445.7528 eV
Solvation -117.5170 eV
Total Bonding Energy -489.7544 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062477
Orthogonalized Fragments: 0.00051161192747
SCF: 0.00033199882311

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
-18.95615277 4.68411594 -4.68696013 20.08094284

Quadrupole moment

XX YY ZZ XY XZ YZ
5.09063011 1.76778289 -1.75482161 -2.62097065 -20.88664217 -2.46965946

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.574702 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.756 42.028 237.456 329.240
Internal Energy (kcal.mol-1): 0.889 0.889 121.052 122.830
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 226.941 232.902
G (kJ.mol-1 // kcal.mol-1) -47148.4 // -11268.7

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.178910 -2.607092 2.606251
Ta -0.049204 -2.579760 -2.581300
Ta -0.047645 2.582341 2.580376
Ta 2.631820 -2.621774 0.118350
Ta 2.626868 2.579661 -0.077964
Ta 2.631062 -0.117867 2.622262
Ta 2.627581 0.076328 -2.579162
W 0.145945 2.571276 -2.575249
W -2.559866 2.566868 0.117161
W -2.551957 -2.569568 -0.102312
W -2.563295 -0.118820 -2.564661
W -2.551891 0.105021 2.569388
O 0.992937 -0.989971 0.990193
O -0.979709 -0.992895 -0.981878
O 0.986977 0.982580 -0.983375
O -0.978142 0.984077 0.992307
O -3.028669 -1.105923 1.102982
O 3.133219 -1.223715 -1.225615
O -3.012572 1.135278 -1.134226
O 3.130041 1.225486 1.222517
O 1.164365 -1.169352 -3.137327
O 1.185291 1.197830 3.128089
O -1.185564 1.156120 -2.996776
O -1.243523 -1.150797 3.033896
O -1.186785 3.001901 -1.154756
O -1.244668 -3.041454 1.150036
O 1.163670 3.138223 1.170328
O 1.184031 -3.124222 -1.196210
O 3.503214 -1.559966 1.560947
O -3.467893 -1.478461 -1.516636
O 3.463972 1.589610 -1.589625
O -3.466048 1.513067 1.478903
O 1.522010 -1.546014 3.540814
O 1.442949 1.575753 -3.494991
O -1.628732 1.513429 3.440315
O -1.610444 -1.481943 -3.460834
O -1.630206 -3.438035 -1.516151
O -1.612242 3.459964 1.486602
O 1.522754 -3.540492 1.544786
O 1.440636 3.492801 -1.575774
O -0.250685 -3.845792 3.845185
O 0.159299 -3.844763 -3.853637
O -0.297899 3.775687 -3.778735
O 0.158859 3.855413 3.844960
O 3.879440 -3.890400 -0.191052
O 3.843766 3.889149 0.178676
O -3.810063 3.744221 -0.265405
O -3.846713 -3.716458 0.227159
O -3.810137 0.268073 -3.744118
O -3.844904 -0.229484 3.716715
O 3.880049 0.191090 3.889522
O 3.844566 -0.178887 -3.888839
As 0.015123 -0.007943 0.007989

Total CPs

Type CP Number
3,-3 53
3,+1 43
3,-1 81
3,+3 14

CP type: (3,-3) Atom

CP # x y z rho
1 0.178910 -2.607092 2.606251 0.3882647E+07
2 -0.049204 -2.579760 -2.581300 0.3882647E+07
3 -0.047645 2.582341 2.580376 0.3882647E+07
4 2.631820 -2.621774 0.118350 0.3882647E+07
5 2.626868 2.579661 -0.077964 0.3882647E+07
6 2.631062 -0.117867 2.622262 0.3882647E+07
7 2.627581 0.076328 -2.579162 0.3882647E+07
8 0.145945 2.571276 -2.575249 0.4361415E+07
9 -2.559866 2.566868 0.117161 0.4361415E+07
10 -2.551957 -2.569568 -0.102312 0.4361415E+07
11 -2.563295 -0.118820 -2.564661 0.4361415E+07
12 -2.551891 0.105021 2.569388 0.4361415E+07
13 0.992937 -0.989971 0.990193 0.3190217E+03
14 -0.979709 -0.992895 -0.981878 0.3190115E+03
15 0.986977 0.982580 -0.983375 0.3190217E+03
16 -0.978142 0.984077 0.992307 0.3190115E+03
17 -3.028669 -1.105923 1.102982 0.3188594E+03
18 3.133219 -1.223715 -1.225615 0.3188036E+03
19 -3.012572 1.135278 -1.134226 0.3188657E+03
20 3.130041 1.225486 1.222517 0.3188033E+03
21 1.164365 -1.169352 -3.137327 0.3188148E+03
22 1.185291 1.197830 3.128089 0.3188153E+03
23 -1.185564 1.156120 -2.996776 0.3188558E+03
24 -1.243523 -1.150797 3.033896 0.3188782E+03
25 -1.186785 3.001901 -1.154756 0.3188580E+03
26 -1.244668 -3.041454 1.150036 0.3188800E+03
27 1.163670 3.138223 1.170328 0.3188151E+03
28 1.184031 -3.124222 -1.196210 0.3188150E+03
29 3.503214 -1.559966 1.560947 0.3188396E+03
30 -3.467893 -1.478461 -1.516636 0.3189159E+03
31 3.463972 1.589610 -1.589625 0.3188438E+03
32 -3.466048 1.513067 1.478903 0.3189148E+03
33 1.522010 -1.546014 3.540814 0.3188480E+03
34 1.442949 1.575753 -3.494991 0.3189333E+03
35 -1.628732 1.513429 3.440315 0.3189192E+03
36 -1.610444 -1.481943 -3.460834 0.3189292E+03
37 -1.630206 -3.438035 -1.516151 0.3189179E+03
38 -1.612242 3.459964 1.486602 0.3189289E+03
39 1.522754 -3.540492 1.544786 0.3188479E+03
40 1.440636 3.492801 -1.575774 0.3189321E+03
41 -0.250685 -3.845792 3.845185 0.3190779E+03
42 0.159299 -3.844763 -3.853637 0.3190699E+03
43 -0.297899 3.775687 -3.778735 0.3192104E+03
44 0.158859 3.855413 3.844960 0.3190699E+03
45 3.879440 -3.890400 -0.191052 0.3190644E+03
46 3.843766 3.889149 0.178676 0.3190675E+03
47 -3.810063 3.744221 -0.265405 0.3192112E+03
48 -3.846713 -3.716458 0.227159 0.3192055E+03
49 -3.810137 0.268073 -3.744118 0.3192113E+03
50 -3.844904 -0.229484 3.716715 0.3192055E+03
51 3.880049 0.191090 3.889522 0.3190645E+03
52 3.844566 -0.178887 -3.888839 0.3190675E+03
53 0.015123 -0.007943 0.007989 0.4276086E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.981764 -0.217405 -0.245957 0.6369299E-02 0.2681913E-01 0.7259079E-03 0.5623257E+00 -0.1915847E+01 0.5098233E-02 -0.3491684E-02 0.1606549E-02
55 -2.196576 1.190944 1.262966 0.2737181E-01 0.1097439E+00 0.1720419E-01 0.1561009E+01 -0.5818664E+01 0.2542862E-01 -0.2342126E-01 0.2007359E-02
56 -2.031996 -2.008316 -2.027769 0.1189985E-01 0.5408835E-01 0.1603380E-02 0.7902152E+00 -0.1075447E+01 0.1079562E-01 -0.8069148E-02 0.2726469E-02
57 -0.536955 -1.692850 0.574798 0.8066400E-02 0.3076324E-01 0.7707475E-03 0.7267427E+00 -0.1469185E+01 0.6058747E-02 -0.4426683E-02 0.1632063E-02
59 -0.537290 0.534922 -1.663266 0.8483089E-02 0.3312332E-01 0.8806446E-03 0.7340674E+00 -0.1452308E+01 0.6533669E-02 -0.4786506E-02 0.1747162E-02
61 -0.535680 1.666175 -0.536937 0.8447485E-02 0.3297299E-01 0.8710254E-03 0.7322633E+00 -0.1450125E+01 0.6501535E-02 -0.4759824E-02 0.1741711E-02
63 -1.796976 -1.761933 1.757960 0.1187205E-01 0.5805928E-01 0.2259057E-02 0.7333042E+00 -0.1266779E+01 0.1145051E-01 -0.8386199E-02 0.3064310E-02
65 -1.666051 -0.514628 0.517442 0.8880338E-02 0.3481873E-01 0.9681919E-03 0.7536726E+00 -0.1446633E+01 0.6896535E-02 -0.5088388E-02 0.1808147E-02
66 -1.026899 1.466613 2.201054 0.2536821E-01 0.9656252E-01 0.1083526E-01 0.1562983E+01 -0.2229353E+01 0.2238232E-01 -0.2062401E-01 0.1758309E-02
68 -0.537395 -0.572869 1.688839 0.8123137E-02 0.3099577E-01 0.7845125E-03 0.7297661E+00 -0.1472381E+01 0.6108448E-02 -0.4467953E-02 0.1640495E-02
73 0.572630 0.548806 1.721599 0.7681238E-02 0.2822867E-01 0.6399646E-03 0.7299752E+00 -0.1452942E+01 0.5563371E-02 -0.4069575E-02 0.1493796E-02
74 -2.982645 0.244740 0.216866 0.6365789E-02 0.2680259E-01 0.7238735E-03 0.5621559E+00 -0.1908983E+01 0.5094900E-02 -0.3489152E-02 0.1605748E-02
79 -1.664080 0.520685 -0.520209 0.8618846E-02 0.3376769E-01 0.9108171E-03 0.7393675E+00 -0.1446773E+01 0.6668228E-02 -0.4894535E-02 0.1773693E-02
80 -2.198470 -1.269577 -1.184676 0.2731782E-01 0.1093118E+00 0.1701140E-01 0.1562031E+01 -0.5594288E+01 0.2533314E-01 -0.2333834E-01 0.1994800E-02
81 0.556387 -0.550818 -1.715645 0.7760704E-02 0.2861341E-01 0.6499266E-03 0.7326199E+00 -0.1439689E+01 0.5642350E-02 -0.4131347E-02 0.1511003E-02
84 0.571346 -1.719866 -0.547666 0.7715999E-02 0.2837879E-01 0.6476446E-03 0.7315988E+00 -0.1454462E+01 0.5594876E-02 -0.4095056E-02 0.1499820E-02
86 1.726255 0.568841 0.580936 0.7385650E-02 0.2694115E-01 0.5854435E-03 0.7164375E+00 -0.1457711E+01 0.5294426E-02 -0.3853566E-02 0.1440860E-02
88 0.152622 0.165722 -3.008068 0.5220071E-02 0.2066830E-01 0.4742009E-03 0.5237239E+00 -0.2574411E+01 0.3895737E-02 -0.2624398E-02 0.1271338E-02
89 -1.775749 1.752716 -1.749872 0.1252039E-01 0.6260835E-01 0.2604269E-02 0.7430373E+00 -0.1248743E+01 0.1237307E-01 -0.9094057E-02 0.3279015E-02
90 0.558158 1.716679 0.548958 0.7756555E-02 0.2861148E-01 0.6494492E-03 0.7320165E+00 -0.1439015E+01 0.5641251E-02 -0.4129630E-02 0.1511620E-02
91 -2.030916 2.026406 2.010008 0.1189481E-01 0.5408077E-01 0.1601767E-02 0.7897674E+00 -0.1074757E+01 0.1079310E-01 -0.8066000E-02 0.2727096E-02
99 0.119446 -3.016790 0.139485 0.4710594E-02 0.1805054E-01 0.3636657E-03 0.5053387E+00 -0.2664231E+01 0.3388491E-02 -0.2264347E-02 0.1124143E-02
101 0.118625 -0.136757 3.014192 0.4698565E-02 0.1800116E-01 0.3624512E-03 0.5045702E+00 -0.2697633E+01 0.3378645E-02 -0.2257000E-02 0.1121644E-02
103 -1.028132 -2.199830 -1.466308 0.2544506E-01 0.9692362E-01 0.1093168E-01 0.1565030E+01 -0.2235827E+01 0.2247429E-01 -0.2071767E-01 0.1756618E-02
108 -1.029632 2.206082 1.454777 0.2490438E-01 0.9431319E-01 0.1037554E-01 0.1551792E+01 -0.2247874E+01 0.2181697E-01 -0.2005564E-01 0.1761328E-02
110 1.412652 -1.083697 2.226570 0.2380540E-01 0.8748061E-01 0.1015562E-01 0.1551770E+01 -0.3393831E+01 0.2023634E-01 -0.1860253E-01 0.1633811E-02
112 -0.141645 -0.130119 -2.994608 0.5272694E-02 0.2068242E-01 0.5244085E-03 0.5321892E+00 -0.5781772E+01 0.3905694E-02 -0.2640782E-02 0.1264912E-02
113 -1.030837 -1.452825 -2.205302 0.2487580E-01 0.9417816E-01 0.1035194E-01 0.1551046E+01 -0.2250635E+01 0.2178280E-01 -0.2002107E-01 0.1761737E-02
117 -0.138059 2.997094 0.126915 0.5274165E-02 0.2066694E-01 0.5283514E-03 0.5328355E+00 -0.6756483E+01 0.3903327E-02 -0.2639918E-02 0.1263409E-02
119 1.459529 1.014462 -2.214948 0.2378590E-01 0.8981421E-01 0.9052209E-02 0.1509387E+01 -0.2101555E+01 0.2061755E-01 -0.1878155E-01 0.1836001E-02
121 2.197734 1.395813 -1.111641 0.2520114E-01 0.9478419E-01 0.1298583E-01 0.1574868E+01 -0.6393609E+01 0.2201706E-01 -0.2033807E-01 0.1678990E-02
126 0.153027 3.012043 -0.166414 0.5215376E-02 0.2064627E-01 0.4712953E-03 0.5234972E+00 -0.2525090E+01 0.3891389E-02 -0.2621211E-02 0.1270178E-02
128 1.413042 -2.226109 1.083328 0.2381589E-01 0.8754216E-01 0.1017088E-01 0.1551818E+01 -0.3396477E+01 0.2025075E-01 -0.1861597E-01 0.1634786E-02
132 1.727750 -0.581864 -0.569083 0.7361576E-02 0.2683844E-01 0.5803469E-03 0.7152764E+00 -0.1456409E+01 0.5272944E-02 -0.3836278E-02 0.1436666E-02
138 1.805096 -1.810362 -1.822840 0.1092948E-01 0.4817321E-01 0.1554664E-02 0.7699690E+00 -0.1260387E+01 0.9574364E-02 -0.7105424E-02 0.2468939E-02
143 1.803947 1.823583 1.811759 0.1092755E-01 0.4814686E-01 0.1553326E-02 0.7701642E+00 -0.1260759E+01 0.9569518E-02 -0.7102321E-02 0.2467197E-02
145 2.001829 2.034324 -2.035582 0.1141660E-01 0.4916705E-01 0.1331228E-02 0.8112727E+00 -0.1072067E+01 0.9856504E-02 -0.7421245E-02 0.2435259E-02
149 3.048535 -0.061971 0.061378 0.4283099E-02 0.1605791E-01 0.3066969E-03 0.4847536E+00 -0.4208927E+01 0.3000656E-02 -0.1986836E-02 0.1013820E-02
152 2.021273 -2.036722 2.036897 0.1123879E-01 0.4451904E-01 0.1050183E-02 0.8728373E+00 -0.1053862E+01 0.9038918E-02 -0.6948076E-02 0.2090842E-02
157 1.459020 2.213479 -1.014702 0.2384186E-01 0.9009413E-01 0.9117132E-02 0.1510603E+01 -0.2104898E+01 0.2068637E-01 -0.1884922E-01 0.1837158E-02
158 2.213938 -1.383647 1.125382 0.2450190E-01 0.9227154E-01 0.1239362E-01 0.1543636E+01 -0.7547388E+01 0.2131333E-01 -0.1955877E-01 0.1754558E-02
165 2.197869 1.110674 -1.396560 0.2519956E-01 0.9475503E-01 0.1297195E-01 0.1575188E+01 -0.6347052E+01 0.2201155E-01 -0.2033433E-01 0.1677212E-02
180 2.213923 -1.125903 1.383150 0.2450479E-01 0.9230602E-01 0.1241917E-01 0.1543363E+01 -0.7715214E+01 0.2132024E-01 -0.1956398E-01 0.1756265E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -3.250602 -3.188156 0.074433 0.2292126E+00 0.8450664E+00 0.2825954E+01 0.7000351E+01 0.2066978E-02 0.3873345E+00 -0.5634023E+00 -0.1760679E+00
60 -3.019269 0.849896 1.980635 0.1237775E+00 0.4858749E+00 0.7806032E+00 0.4360052E+01 0.3048513E-01 0.1692475E+00 -0.2170262E+00 -0.4777874E-01
62 -3.025431 1.995336 0.840699 0.1426620E+00 0.5546643E+00 0.1058645E+01 0.4839090E+01 0.4144626E-01 0.2042803E+00 -0.2698946E+00 -0.6561424E-01
64 -3.028281 -0.841579 -1.995991 0.1445534E+00 0.5622967E+00 0.1090457E+01 0.4879347E+01 0.4269863E-01 0.2080345E+00 -0.2754948E+00 -0.6746030E-01
69 -2.972002 0.013388 -0.016004 0.6533339E-02 0.2605091E-01 0.1018009E-02 0.6039703E+00 0.1223063E+01 0.4997401E-02 -0.3482074E-02 0.1515327E-02
70 -2.789395 -0.538471 1.786402 0.1337483E+00 0.5543064E+00 0.9754914E+00 0.4348543E+01 0.1043390E-01 0.1928188E+00 -0.2470609E+00 -0.5424217E-01
71 -1.731173 0.533953 1.745050 0.4672411E-01 0.1875709E+00 0.8603118E-01 0.2226808E+01 0.2038672E-01 0.4866532E-01 -0.5043793E-01 -0.1772607E-02
72 -3.236029 0.089063 -3.200962 0.2300206E+00 0.8471321E+00 0.2846095E+01 0.7024356E+01 0.2586576E-02 0.3891286E+00 -0.5664741E+00 -0.1773456E+00
75 -3.249586 -0.074461 3.188219 0.2292398E+00 0.8451147E+00 0.2826522E+01 0.7001336E+01 0.2032383E-02 0.3873913E+00 -0.5635039E+00 -0.1761126E+00
76 -1.736872 -0.544722 -1.738063 0.4578308E-01 0.1838771E+00 0.8188905E-01 0.2195805E+01 0.1684935E-01 0.4746945E-01 -0.4896962E-01 -0.1500171E-02
78 -2.785743 0.548262 -1.800759 0.1355751E+00 0.5666233E+00 0.1014093E+01 0.4351296E+01 0.1061822E-01 0.1971683E+00 -0.2526807E+00 -0.5551245E-01
82 -0.065089 -0.053079 -2.997739 0.5276028E-02 0.2045596E-01 0.5641606E-03 0.5386480E+00 0.5760206E+01 0.3868434E-02 -0.2622877E-02 0.1245557E-02
85 -2.049879 0.858331 3.019236 0.1621161E+00 0.6280000E+00 0.1392517E+01 0.5288879E+01 0.3956558E-01 0.2430590E+00 -0.3291180E+00 -0.8605899E-01
92 -2.050765 -3.017879 -0.858451 0.1612394E+00 0.6246358E+00 0.1375814E+01 0.5269524E+01 0.3920435E-01 0.2412532E+00 -0.3263475E+00 -0.8509425E-01
93 -1.849079 -2.807936 0.567666 0.1685923E+00 0.6918654E+00 0.1598652E+01 0.5124535E+01 0.1520500E-01 0.2630396E+00 -0.3531128E+00 -0.9007322E-01
95 -1.825299 2.781548 -0.561567 0.1472991E+00 0.6122756E+00 0.1208542E+01 0.4623807E+01 0.1596430E-01 0.2200061E+00 -0.2869433E+00 -0.6693720E-01
96 -2.043651 3.029422 0.849054 0.1645010E+00 0.6415439E+00 0.1444126E+01 0.5304784E+01 0.4318344E-01 0.2487261E+00 -0.3370663E+00 -0.8834017E-01
97 -1.734413 1.740194 0.543611 0.4587183E-01 0.1842355E+00 0.8227583E-01 0.2198619E+01 0.1682567E-01 0.4758356E-01 -0.4910826E-01 -0.1524693E-02
98 -1.826486 0.561105 -2.777824 0.1455461E+00 0.6051681E+00 0.1178075E+01 0.4585692E+01 0.1509210E-01 0.2164911E+00 -0.2816902E+00 -0.6519910E-01
102 -0.497533 1.745207 1.748740 0.4120874E-01 0.1753415E+00 0.7385152E-01 0.1932164E+01 0.9983654E-02 0.4333977E-01 -0.4284417E-01 0.4956062E-03
104 1.774104 -0.538237 1.768773 0.3780486E-01 0.1607910E+00 0.5995569E-01 0.1825005E+01 0.1917548E-01 0.3902535E-01 -0.3785295E-01 0.1172399E-02
105 -0.499132 -1.748687 -1.743658 0.4121486E-01 0.1753864E+00 0.7387641E-01 0.1932148E+01 0.1006124E-01 0.4335075E-01 -0.4285491E-01 0.4958474E-03
106 -0.871148 -1.995937 -3.032523 0.9438890E-01 0.3923316E+00 0.4704496E+00 0.3436856E+01 0.3457461E-02 0.1215714E+00 -0.1450599E+00 -0.2348851E-01
107 -0.879932 2.012932 3.021543 0.9638739E-01 0.3998943E+00 0.4913113E+00 0.3491684E+01 0.5323351E-02 0.1248284E+00 -0.1496833E+00 -0.2485484E-01
114 -0.572207 -1.837816 2.821954 0.9661538E-01 0.4218988E+00 0.5240915E+00 0.3322630E+01 0.1677777E-01 0.1287254E+00 -0.1519760E+00 -0.2325067E-01
115 2.201813 1.256285 -1.255899 0.2526903E-01 0.9743832E-01 0.1506329E-01 0.1538855E+01 0.1057986E+02 0.2248736E-01 -0.2061515E-01 0.1872217E-02
116 -0.561513 2.782613 -1.819873 0.1222559E+00 0.5107351E+00 0.8087696E+00 0.4063192E+01 0.8051355E-02 0.1715898E+00 -0.2154958E+00 -0.4390603E-01
118 -0.871358 3.032568 1.998632 0.9449509E-01 0.3927733E+00 0.4716100E+00 0.3439431E+01 0.3287325E-02 0.1217504E+00 -0.1453075E+00 -0.2355709E-01
120 -0.561285 1.818437 -2.781760 0.1242380E+00 0.5197686E+00 0.8390501E+00 0.4101040E+01 0.8363025E-02 0.1754444E+00 -0.2209467E+00 -0.4550227E-01
124 -0.572751 -2.826327 1.837096 0.9610032E-01 0.4196178E+00 0.5179892E+00 0.3311063E+01 0.1667550E-01 0.1278272E+00 -0.1507499E+00 -0.2292271E-01
125 -0.073529 3.000188 0.061819 0.5276192E-02 0.2046763E-01 0.5621390E-03 0.5383689E+00 0.6683983E+01 0.3870402E-02 -0.2623897E-02 0.1246505E-02
127 -0.465090 -0.481269 -0.467898 0.1794514E+00 0.4712582E+00 0.1209089E+01 0.8348320E+01 0.3705220E-02 0.2424686E+00 -0.3671227E+00 -0.1246541E+00
129 -0.464305 0.468988 0.481029 0.1794651E+00 0.4713401E+00 0.1209431E+01 0.8347928E+01 0.3718827E-02 0.2425031E+00 -0.3671711E+00 -0.1246680E+00
131 0.062415 3.265782 3.259230 0.2037461E+00 0.7675929E+00 0.2233012E+01 0.6333315E+01 0.1516191E-02 0.3304908E+00 -0.4690834E+00 -0.1385926E+00
133 -0.092790 3.221077 -3.224537 0.2299047E+00 0.8479746E+00 0.2847206E+01 0.7011484E+01 0.2953065E-03 0.3890608E+00 -0.5661279E+00 -0.1770671E+00
134 0.485834 -0.481971 0.482107 0.1858602E+00 0.5000252E+00 0.1328307E+01 0.8341908E+01 0.6517108E-04 0.2571361E+00 -0.3892658E+00 -0.1321298E+00
135 0.481705 0.470124 -0.470551 0.1831749E+00 0.4869796E+00 0.1276299E+01 0.8360116E+01 0.4625207E-02 0.2507968E+00 -0.3798488E+00 -0.1290519E+00
137 0.607698 -2.859641 -1.841081 0.1427819E+00 0.5981103E+00 0.1161556E+01 0.4493871E+01 0.1445168E-01 0.2116780E+00 -0.2738284E+00 -0.6215042E-01
139 0.892459 -3.092435 2.033848 0.1394095E+00 0.5582410E+00 0.1054715E+01 0.4626776E+01 0.2358181E-01 0.2006592E+00 -0.2617581E+00 -0.6109891E-01
140 2.888347 -1.878820 -0.594013 0.1189006E+00 0.5046981E+00 0.7955378E+00 0.3925440E+01 0.2226701E-01 0.1666648E+00 -0.2071550E+00 -0.4049025E-01
141 0.839181 2.028680 -3.053436 0.1701614E+00 0.6595277E+00 0.1547764E+01 0.5459447E+01 0.4583917E-01 0.2599486E+00 -0.3550154E+00 -0.9506672E-01
142 0.551772 1.740668 -1.742927 0.4590969E-01 0.1842903E+00 0.8262414E-01 0.2200990E+01 0.1724438E-01 0.4761592E-01 -0.4915927E-01 -0.1543353E-02
144 0.609023 1.842388 2.861992 0.1426874E+00 0.5976594E+00 0.1159684E+01 0.4492303E+01 0.1442093E-01 0.2114794E+00 -0.2735439E+00 -0.6206451E-01
146 0.596926 2.868386 1.827027 0.1401052E+00 0.5857638E+00 0.1115090E+01 0.4446118E+01 0.1527019E-01 0.2061429E+00 -0.2658449E+00 -0.5970198E-01
147 0.837788 3.050320 -2.030426 0.1695801E+00 0.6573525E+00 0.1536226E+01 0.5446361E+01 0.4553656E-01 0.2587329E+00 -0.3531276E+00 -0.9439475E-01
148 0.596427 -1.826272 -2.867427 0.1394969E+00 0.5833523E+00 0.1104820E+01 0.4432237E+01 0.1545434E-01 0.2049569E+00 -0.2640757E+00 -0.5911879E-01
150 0.568648 -1.758883 1.758463 0.4211890E-01 0.1803330E+00 0.7792527E-01 0.1948347E+01 0.1958767E-01 0.4469513E-01 -0.4430702E-01 0.3881141E-03
151 0.892097 -2.034918 3.092209 0.1394695E+00 0.5584499E+00 0.1055648E+01 0.4628369E+01 0.2380973E-01 0.2007713E+00 -0.2619301E+00 -0.6115884E-01
154 1.863425 0.578562 2.881205 0.1143259E+00 0.4846582E+00 0.7290912E+00 0.3829002E+01 0.2815975E-01 0.1580996E+00 -0.1950346E+00 -0.3693504E-01
156 1.769910 1.742847 -0.514567 0.3882087E-01 0.1648178E+00 0.6381390E-01 0.1860878E+01 0.2830731E-01 0.4024903E-01 -0.3929362E-01 0.9554074E-03
159 1.774561 -1.768370 0.538603 0.3778323E-01 0.1607044E+00 0.5987246E-01 0.1824247E+01 0.1932931E-01 0.3899927E-01 -0.3782242E-01 0.1176844E-02
160 1.848537 2.866919 0.583463 0.1191574E+00 0.5065291E+00 0.7989420E+00 0.3925339E+01 0.2225784E-01 0.1672673E+00 -0.2079023E+00 -0.4063501E-01
161 1.997270 3.047876 -0.865366 0.9033190E-01 0.3752653E+00 0.4274725E+00 0.3339463E+01 0.6968644E-02 0.1147602E+00 -0.1357042E+00 -0.2094392E-01
162 3.058861 2.047959 -0.879684 0.1256518E+00 0.5093213E+00 0.8522944E+00 0.4264839E+01 0.1011382E-01 0.1753941E+00 -0.2234579E+00 -0.4806379E-01
163 1.770285 0.513356 -1.742980 0.3883053E-01 0.1648170E+00 0.6383789E-01 0.1861659E+01 0.2899869E-01 0.4025421E-01 -0.3930417E-01 0.9500427E-03
164 1.998881 0.864558 -3.048748 0.8998276E-01 0.3740844E+00 0.4242025E+00 0.3328453E+01 0.7046270E-02 0.1142275E+00 -0.1349339E+00 -0.2070640E-01
166 2.037345 -0.872907 3.096064 0.1142196E+00 0.4641822E+00 0.6952264E+00 0.3991710E+01 0.4613061E-02 0.1545671E+00 -0.1930886E+00 -0.3852152E-01
167 1.849146 -0.583806 -2.866202 0.1196864E+00 0.5087276E+00 0.8065049E+00 0.3937340E+01 0.2194825E-01 0.1682476E+00 -0.2093134E+00 -0.4106575E-01
168 2.038056 -3.095712 0.872570 0.1145175E+00 0.4656773E+00 0.6998164E+00 0.3996207E+01 0.4478493E-02 0.1551522E+00 -0.1938850E+00 -0.3873283E-01
169 2.884318 1.856811 0.614126 0.1386718E+00 0.5799078E+00 0.1091369E+01 0.4414699E+01 0.1475342E-01 0.2033229E+00 -0.2616689E+00 -0.5834595E-01
170 3.082303 -2.051548 0.882759 0.1254137E+00 0.5071183E+00 0.8471202E+00 0.4269843E+01 0.7732558E-02 0.1747412E+00 -0.2227028E+00 -0.4796163E-01
171 2.218077 -1.253528 1.256202 0.2454741E-01 0.9442072E-01 0.1400345E-01 0.1513173E+01 0.1310548E+02 0.2168991E-01 -0.1977463E-01 0.1915274E-02
172 2.886355 -0.615497 -1.856616 0.1387159E+00 0.5800001E+00 0.1091964E+01 0.4416335E+01 0.1471193E-01 0.2033948E+00 -0.2617896E+00 -0.5839478E-01
173 3.081947 -0.882054 2.052280 0.1254918E+00 0.5076265E+00 0.8486818E+00 0.4269997E+01 0.7872011E-02 0.1749196E+00 -0.2229325E+00 -0.4801295E-01
174 3.280225 3.282631 0.059011 0.2039255E+00 0.7657510E+00 0.2232801E+01 0.6357868E+01 0.3661554E-02 0.3304812E+00 -0.4695246E+00 -0.1390434E+00
175 3.280981 -0.059881 -3.282243 0.2039291E+00 0.7657377E+00 0.2232860E+01 0.6358166E+01 0.3675576E-02 0.3304849E+00 -0.4695355E+00 -0.1390505E+00
176 3.301611 0.047149 3.302624 0.2039488E+00 0.7645848E+00 0.2232027E+01 0.6368776E+01 0.1700283E-02 0.3303253E+00 -0.4695045E+00 -0.1391791E+00
177 2.886324 0.594151 1.878459 0.1188597E+00 0.5043394E+00 0.7945666E+00 0.3925981E+01 0.2235614E-01 0.1665577E+00 -0.2070305E+00 -0.4047285E-01
178 3.059148 0.878894 -2.047755 0.1254346E+00 0.5085348E+00 0.8491702E+00 0.4259136E+01 0.9984658E-02 0.1750024E+00 -0.2228711E+00 -0.4786872E-01
179 3.301625 -3.302867 -0.046905 0.2039020E+00 0.7644067E+00 0.2230824E+01 0.6367826E+01 0.1658207E-02 0.3302181E+00 -0.4693346E+00 -0.1391165E+00
181 -3.020068 -1.980819 -0.850243 0.1220644E+00 0.4790723E+00 0.7567627E+00 0.4320429E+01 0.2939520E-01 0.1660870E+00 -0.2124059E+00 -0.4631888E-01
182 -3.234419 3.202025 -0.088373 0.2300047E+00 0.8471468E+00 0.2845950E+01 0.7023425E+01 0.2568057E-02 0.3891025E+00 -0.5664182E+00 -0.1773158E+00
183 -2.784245 1.802271 -0.548375 0.1356139E+00 0.5668615E+00 0.1014965E+01 0.4351541E+01 0.1020249E-01 0.1972570E+00 -0.2527986E+00 -0.5554160E-01
184 -2.789470 -1.787748 0.538545 0.1356259E+00 0.5625869E+00 0.1006565E+01 0.4385255E+01 0.1035932E-01 0.1965598E+00 -0.2524728E+00 -0.5591305E-01
185 -2.044203 -0.847285 -3.028948 0.1646850E+00 0.6423257E+00 0.1447867E+01 0.5308208E+01 0.4314924E-01 0.2491209E+00 -0.3376603E+00 -0.8853945E-01
186 -1.848540 -0.566754 2.803728 0.1680351E+00 0.6900014E+00 0.1588015E+01 0.5110108E+01 0.1512712E-01 0.2619161E+00 -0.3513319E+00 -0.8941578E-01
187 -1.731912 -1.745449 -0.531536 0.4683498E-01 0.1880260E+00 0.8654129E-01 0.2230210E+01 0.2184125E-01 0.4881007E-01 -0.5061363E-01 -0.1803561E-02
188 -0.881558 -3.020121 -2.013743 0.9706430E-01 0.4025212E+00 0.4987028E+00 0.3509595E+01 0.5699874E-02 0.1259488E+00 -0.1512673E+00 -0.2531849E-01
189 -0.050719 -3.272151 3.271437 0.2049077E+00 0.7746846E+00 0.2268369E+01 0.6335080E+01 0.3254348E-04 0.3336011E+00 -0.4735311E+00 -0.1399300E+00
190 0.061929 -3.258845 -3.264334 0.2037419E+00 0.7676128E+00 0.2233000E+01 0.6332932E+01 0.1537315E-02 0.3304871E+00 -0.4690711E+00 -0.1385839E+00
191 1.863169 -2.878963 -0.577500 0.1143546E+00 0.4847693E+00 0.7295495E+00 0.3829725E+01 0.2838030E-01 0.1581504E+00 -0.1951085E+00 -0.3695810E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
67 -1.093813 -1.140125 1.135477 0.4937416E-02 0.1901515E-01 0.1316492E-03 0.5188154E+00 -0.1246526E+00 0.3580249E-02 -0.2406709E-02 0.1173540E-02
77 0.020844 2.340878 0.002840 0.4345776E-02 0.1740095E-01 0.1350307E-03 0.4583027E+00 -0.3107405E+00 0.3232446E-02 -0.2114654E-02 0.1117792E-02
83 -2.251736 0.013345 -0.010502 0.5017761E-02 0.2078431E-01 0.1810245E-03 0.4875967E+00 -0.3426285E+00 0.3886318E-02 -0.2576556E-02 0.1309761E-02
87 -1.972882 1.975152 1.959964 0.1188528E-01 0.5375664E-01 0.1381265E-02 0.7934697E+00 -0.9059892E+00 0.1073670E-01 -0.8034241E-02 0.2702459E-02
94 -1.973544 -1.957874 -1.975794 0.1189005E-01 0.5376033E-01 0.1380632E-02 0.7939458E+00 -0.9049113E+00 0.1073850E-01 -0.8036926E-02 0.2701578E-02
100 -1.105605 1.107585 -1.104617 0.5038920E-02 0.1986782E-01 0.1437068E-03 0.5136792E+00 -0.4096187E-01 0.3736541E-02 -0.2506126E-02 0.1230415E-02
109 1.161859 1.132075 1.142419 0.4637447E-02 0.1641591E-01 0.9937086E-04 0.5413521E+00 -0.7980594E-01 0.3106268E-02 -0.2108558E-02 0.9977096E-03
111 1.985083 -1.998774 1.998962 0.1123583E-01 0.4437418E-01 0.9383680E-03 0.8753028E+00 -0.9368204E+00 0.9014065E-02 -0.6934585E-02 0.2079480E-02
122 0.018277 -0.006384 -2.339310 0.4353502E-02 0.1743179E-01 0.1357272E-03 0.4588484E+00 -0.3056399E+00 0.3238570E-02 -0.2119194E-02 0.1119376E-02
123 0.025554 -2.391947 0.022891 0.4080266E-02 0.1611072E-01 0.1206655E-03 0.4456346E+00 -0.3225949E+00 0.2984266E-02 -0.1940851E-02 0.1043415E-02
130 0.027047 -0.019803 2.392508 0.4077543E-02 0.1609737E-01 0.1208385E-03 0.4455082E+00 -0.3195251E+00 0.2981709E-02 -0.1939074E-02 0.1042635E-02
136 2.434029 -0.012714 0.011372 0.3724117E-02 0.1436463E-01 0.9539459E-04 0.4292306E+00 -0.2160394E+00 0.2651012E-02 -0.1710865E-02 0.9401470E-03
153 1.164025 -1.140482 -1.131395 0.4640161E-02 0.1642595E-01 0.9948136E-04 0.5415489E+00 -0.7654483E-01 0.3108303E-02 -0.2110118E-02 0.9981855E-03
155 1.959179 1.985254 -1.986608 0.1141040E-01 0.4893167E-01 0.1164615E-02 0.8144373E+00 -0.9113590E+00 0.9815768E-02 -0.7398620E-02 0.2417148E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 150 1 13 2.426801 2.428915 27
2 114 1 24 2.080141 2.080339 28
3 124 1 26 2.082260 2.082460 30
4 151 1 33 1.950182 1.950464 26
5 139 1 39 1.950349 1.950633 25
6 189 1 41 1.803853 1.803866 23
7 105 2 14 2.437648 2.439604 30
8 148 2 21 1.941950 1.942141 26
9 137 2 28 1.932817 1.933017 26
10 106 2 36 2.101488 2.101771 30
11 188 2 37 2.090632 2.090910 26
12 190 2 42 1.806253 1.806261 23
13 142 3 15 2.401115 2.403184 27
14 120 3 23 1.988283 1.988728 27
15 116 3 25 1.994846 1.995296 29
16 141 3 34 1.875955 1.876337 25
17 147 3 40 1.877334 1.877723 26
18 133 3 43 1.759541 1.759554 22
19 102 4 16 2.437670 2.439631 31
20 144 4 22 1.933130 1.933331 26
21 146 4 27 1.940239 1.940432 26
22 107 4 35 2.093300 2.093580 29
23 118 4 38 2.101078 2.101362 29
24 131 4 44 1.806247 1.806252 23
25 159 5 13 2.471605 2.473601 29
26 140 5 18 2.003050 2.003210 27
27 191 5 28 2.019062 2.019237 25
28 170 5 29 1.991947 1.992224 26
29 168 5 39 2.027015 2.027274 26
30 179 5 45 1.806017 1.806020 22
31 156 6 15 2.461641 2.463659 29
32 169 6 20 1.943765 1.943958 26
33 160 6 27 2.002791 2.002964 28
34 162 6 31 1.991497 1.991779 26
35 161 6 40 2.117642 2.117939 27
36 174 6 46 1.805953 1.805957 24
37 97 7 16 2.402698 2.404560 30
38 183 7 19 1.954574 1.955005 25
39 95 7 25 1.921556 1.922021 29
40 62 7 32 1.945765 1.946307 27
41 96 7 38 1.889704 1.890119 29
42 182 7 47 1.759406 1.759415 21
43 187 8 14 2.394055 2.395815 27
44 184 8 17 1.955057 1.955483 25
45 93 8 26 1.870844 1.871126 26
46 181 8 30 2.007428 2.007978 24
47 92 8 37 1.898105 1.898539 28
48 58 8 48 1.760767 1.760783 24
49 76 9 14 2.403529 2.405399 30
50 78 9 19 1.954675 1.955111 27
51 98 9 23 1.926224 1.926685 27
52 64 9 30 1.940433 1.940972 28
53 185 9 36 1.889222 1.889633 25
54 72 9 49 1.759381 1.759394 23
55 71 10 16 2.395122 2.396913 31
56 70 10 17 1.960625 1.961044 28
57 186 10 24 1.872078 1.872363 24
58 60 10 32 2.001857 2.002428 28
59 85 10 35 1.895877 1.896302 30
60 75 10 50 1.760720 1.760733 25
61 104 11 13 2.471369 2.473370 31
62 177 11 20 2.003213 2.003372 26
63 154 11 22 2.019201 2.019375 25
64 173 11 29 1.991654 1.991931 25
65 166 11 33 2.028137 2.028395 25
66 176 11 51 1.805927 1.805928 23
67 163 12 15 2.461587 2.463601 29
68 172 12 18 1.943674 1.943865 26
69 167 12 21 2.001066 2.001243 25
70 178 12 31 1.992173 1.992458 26
71 164 12 34 2.119050 2.119349 27
72 175 12 52 1.805947 1.805953 23
73 171 13 29 2.636692 2.638385 29
74 134 13 53 1.698595 1.698597 23
75 127 14 53 1.714543 1.714549 22
76 115 15 31 2.621361 2.623663 32
77 135 15 53 1.705414 1.705422 20
78 129 16 53 1.714515 1.714520 20
79 69 17 19 3.166755 3.168769 35
80 82 21 23 3.309040 3.316414 35
81 125 25 27 3.308963 3.317571 35

Timing

Factor
Cpu 198975.21
System 528.15
Elapsed 200987.61


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