GENERAL INFO

Title: /AsMoW As01Mo06W06O40-0H-iso-239516211
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115636
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo6O40W6
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: -3
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 1.36
System 0.06
Elapsed 3.00

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.44
System 0.06
Elapsed 1.84

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.88
System 0.06
Elapsed 1.28

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.06
Elapsed 2.77

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -380.5375 eV
Kinetic Energy 414.0899 eV
Coulomb (Steric+OrbInt) Energy -112.7900 eV
XC Energy -360.6829 eV
Solvation -10.3129 eV
Total Bonding Energy -450.2334 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000080546
Orthogonalized Fragments: 0.00055145537210
SCF: 0.00027607741631

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
-0.80027755 -1.60627717 2.36500307 2.96880616

Quadrupole moment

XX YY ZZ XY XZ YZ
3.52593287 -3.19009491 -0.27050175 0.97613755 -4.12693586 -4.50207042

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.739658 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.199 41.381 226.805 317.385
Internal Energy (kcal.mol-1): 0.889 0.889 123.588 125.365
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.915 228.877
G (kJ.mol-1 // kcal.mol-1) -43309.8 // -10351.3

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.102920 -2.470580 2.649285
Mo 2.489241 -2.631689 0.114514
Mo -2.501685 2.630662 0.091591
Mo -2.489663 -2.631171 -0.098531
Mo -2.655983 0.128398 2.488821
Mo 2.638733 -0.109201 2.493777
W -0.113248 -2.502649 -2.609806
W 0.117320 2.508241 -2.607322
W -0.106777 2.473507 2.596662
W 2.506448 2.602200 -0.118303
W -2.599234 -0.110598 -2.488399
W 2.596646 0.098664 -2.496263
O 0.982936 -0.980547 0.985497
O -0.965711 -0.975322 -0.986488
O 0.979858 0.980571 -0.974673
O -0.979018 0.981642 0.976308
O -3.009736 -1.173410 1.150534
O 2.994258 -1.154570 -1.133724
O -3.004260 1.169674 -1.130287
O 3.021971 1.185232 1.139257
O 1.167785 -1.134565 -3.011808
O 1.167260 1.121823 3.001284
O -1.165569 1.145133 -2.987433
O -1.177161 -1.149004 3.016941
O -1.141241 3.027494 -1.182297
O -1.132485 -3.008641 1.160687
O 1.130433 2.985175 1.158207
O 1.136957 -3.010893 -1.191141
O 3.429385 -1.534910 1.501026
O -3.407083 -1.528496 -1.490799
O 3.410882 1.543666 -1.496450
O -3.439006 1.548407 1.503214
O 1.558499 -1.515137 3.426171
O 1.534313 1.499468 -3.411602
O -1.537103 1.488620 3.413353
O -1.532389 -1.488049 -3.417641
O -1.495036 -3.420056 -1.555210
O -1.504625 3.407647 1.538420
O 1.505715 -3.419370 1.529113
O 1.488863 3.422160 -1.534133
O -0.207593 -3.684161 3.821967
O 0.202331 -3.688156 -3.821828
O -0.201069 3.694090 -3.817869
O 0.209687 3.671428 3.798458
O 3.689895 -3.811876 -0.212561
O 3.687525 3.816740 0.203493
O -3.694801 3.820940 -0.220617
O -3.681192 -3.823432 0.214765
O -3.804356 0.209708 -3.680863
O -3.839353 -0.197590 3.686471
O 3.825230 0.211603 3.689171
O 3.805993 -0.214248 -3.685765
As 0.004193 -0.005171 0.012924

Total CPs

Type CP Number
3,-3 53
3,-1 81
3,+1 39
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.102920 -2.470580 2.649285 0.1240647E+06
2 2.489241 -2.631689 0.114514 0.1240648E+06
3 -2.501685 2.630662 0.091591 0.1240648E+06
4 -2.489663 -2.631171 -0.098531 0.1240647E+06
5 -2.655983 0.128398 2.488821 0.1240648E+06
6 2.638733 -0.109201 2.493777 0.1240648E+06
7 -0.113248 -2.502649 -2.609806 0.4361414E+07
8 0.117320 2.508241 -2.607322 0.4361414E+07
9 -0.106777 2.473507 2.596662 0.4361414E+07
10 2.506448 2.602200 -0.118303 0.4361414E+07
11 -2.599234 -0.110598 -2.488399 0.4361414E+07
12 2.596646 0.098664 -2.496263 0.4361414E+07
13 0.982936 -0.980547 0.985497 0.3190434E+03
14 -0.965711 -0.975322 -0.986488 0.3190173E+03
15 0.979858 0.980571 -0.974673 0.3190053E+03
16 -0.979018 0.981642 0.976308 0.3190294E+03
17 -3.009736 -1.173410 1.150534 0.3190257E+03
18 2.994258 -1.154570 -1.133724 0.3189446E+03
19 -3.004260 1.169674 -1.130287 0.3189399E+03
20 3.021971 1.185232 1.139257 0.3189551E+03
21 1.167785 -1.134565 -3.011808 0.3188763E+03
22 1.167260 1.121823 3.001284 0.3189421E+03
23 -1.165569 1.145133 -2.987433 0.3188787E+03
24 -1.177161 -1.149004 3.016941 0.3190453E+03
25 -1.141241 3.027494 -1.182297 0.3189603E+03
26 -1.132485 -3.008641 1.160687 0.3190368E+03
27 1.130433 2.985175 1.158207 0.3188786E+03
28 1.136957 -3.010893 -1.191141 0.3189501E+03
29 3.429385 -1.534910 1.501026 0.3191313E+03
30 -3.407083 -1.528496 -1.490799 0.3190467E+03
31 3.410882 1.543666 -1.496450 0.3189787E+03
32 -3.439006 1.548407 1.503214 0.3191289E+03
33 1.558499 -1.515137 3.426171 0.3191295E+03
34 1.534313 1.499468 -3.411602 0.3189835E+03
35 -1.537103 1.488620 3.413353 0.3190495E+03
36 -1.532389 -1.488049 -3.417641 0.3189869E+03
37 -1.495036 -3.420056 -1.555210 0.3190537E+03
38 -1.504625 3.407647 1.538420 0.3190688E+03
39 1.505715 -3.419370 1.529113 0.3191426E+03
40 1.488863 3.422160 -1.534133 0.3189799E+03
41 -0.207593 -3.684161 3.821967 0.3195452E+03
42 0.202331 -3.688156 -3.821828 0.3194041E+03
43 -0.201069 3.694090 -3.817869 0.3194027E+03
44 0.209687 3.671428 3.798458 0.3193988E+03
45 3.689895 -3.811876 -0.212561 0.3195485E+03
46 3.687525 3.816740 0.203493 0.3194025E+03
47 -3.694801 3.820940 -0.220617 0.3195511E+03
48 -3.681192 -3.823432 0.214765 0.3195477E+03
49 -3.804356 0.209708 -3.680863 0.3193993E+03
50 -3.839353 -0.197590 3.686471 0.3195476E+03
51 3.825230 0.211603 3.689171 0.3195510E+03
52 3.805993 -0.214248 -3.685765 0.3193990E+03
53 0.004193 -0.005171 0.012924 0.4276078E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.781258 0.544911 1.700598 0.4252008E-01 0.1794437E+00 0.7465280E-01 0.1989184E+01 0.8380379E-02 0.4478007E-01 -0.4469919E-01 0.8087025E-04
63 -2.904202 -0.016982 -0.003418 0.5313185E-02 0.2124811E-01 0.6208695E-03 0.5246677E+00 0.3123830E+01 0.4005861E-02 -0.2699693E-02 0.1306168E-02
64 -3.288889 -0.045419 3.129986 0.2411690E+00 0.8617141E+00 0.3080056E+01 0.7472269E+01 0.2072042E-02 0.4119090E+00 -0.6083894E+00 -0.1964805E+00
65 -3.251684 0.062135 -3.134197 0.2519808E+00 0.9184837E+00 0.3430036E+01 0.7542017E+01 0.1550139E-02 0.4417148E+00 -0.6538086E+00 -0.2120939E+00
68 -3.127573 -3.269041 0.068358 0.2415374E+00 0.8607705E+00 0.3083840E+01 0.7499515E+01 0.2977888E-02 0.4124352E+00 -0.6096777E+00 -0.1972425E+00
70 -2.974698 2.046870 0.831785 0.1142169E+00 0.4441396E+00 0.6461772E+00 0.4171678E+01 0.2791493E-01 0.1512236E+00 -0.1914122E+00 -0.4018867E-01
71 -1.779620 2.820839 -0.583764 0.1430697E+00 0.6036689E+00 0.1135812E+01 0.4467457E+01 0.2372160E-01 0.2129808E+00 -0.2750445E+00 -0.6206362E-01
72 -2.951979 -2.035779 -0.829376 0.1175658E+00 0.4575988E+00 0.6867300E+00 0.4248770E+01 0.3110970E-01 0.1572761E+00 -0.2001526E+00 -0.4287643E-01
73 -2.746997 -1.858077 0.556111 0.1168724E+00 0.4842309E+00 0.7217109E+00 0.3975701E+01 0.7729543E-02 0.1609200E+00 -0.2007824E+00 -0.3986232E-01
75 -2.822426 -0.562678 1.778582 0.1452974E+00 0.6073093E+00 0.1162857E+01 0.4556517E+01 0.2646842E-01 0.2165189E+00 -0.2812104E+00 -0.6469153E-01
76 -2.749667 1.855905 -0.550588 0.1223288E+00 0.5111969E+00 0.8023018E+00 0.4063558E+01 0.1117755E-02 0.1717527E+00 -0.2157062E+00 -0.4395351E-01
77 -3.140495 3.267400 -0.074531 0.2417979E+00 0.8629173E+00 0.3094970E+01 0.7494310E+01 0.5037003E-03 0.4132766E+00 -0.6108239E+00 -0.1975473E+00
79 -2.051089 0.841365 2.956055 0.1204742E+00 0.4674493E+00 0.7234189E+00 0.4332137E+01 0.3281775E-01 0.1622855E+00 -0.2077087E+00 -0.4542316E-01
82 -3.011011 -0.866866 -1.945770 0.1545139E+00 0.6060136E+00 0.1275970E+01 0.5059139E+01 0.5052881E-01 0.2287484E+00 -0.3059934E+00 -0.7724499E-01
84 -1.768681 -2.810422 0.570711 0.1494570E+00 0.6242600E+00 0.1234027E+01 0.4646307E+01 0.2755772E-01 0.2248977E+00 -0.2937303E+00 -0.6883266E-01
90 -1.706720 1.771431 0.524837 0.4269008E-01 0.1798556E+00 0.7520140E-01 0.1997871E+01 0.2246873E-01 0.4494795E-01 -0.4493200E-01 0.1595716E-04
92 -1.963116 3.019172 0.857609 0.1421573E+00 0.5559568E+00 0.1046765E+01 0.4799402E+01 0.6182486E-01 0.2038370E+00 -0.2686848E+00 -0.6484779E-01
93 -1.743643 -0.532931 -1.700678 0.4833992E-01 0.1972570E+00 0.9460922E-01 0.2240908E+01 0.1388332E-01 0.5129428E-01 -0.5327431E-01 -0.1980032E-02
95 -1.873311 -0.539782 2.750235 0.1070441E+00 0.4432308E+00 0.5955657E+00 0.3751929E+01 0.1010524E-01 0.1431622E+00 -0.1755168E+00 -0.3235454E-01
96 -1.833578 0.554391 -2.738666 0.1294294E+00 0.5448154E+00 0.9285211E+00 0.4188761E+01 0.1247995E-01 0.1858901E+00 -0.2355764E+00 -0.4968629E-01
100 -1.952841 -3.025950 -0.869076 0.1381441E+00 0.5403178E+00 0.9839006E+00 0.4708160E+01 0.5534390E-01 0.1960489E+00 -0.2570184E+00 -0.6096946E-01
102 -1.695499 -1.768511 -0.533992 0.4216876E-01 0.1774663E+00 0.7284769E-01 0.1983728E+01 0.7896371E-02 0.4424625E-01 -0.4412593E-01 0.1203253E-03
104 -2.019649 -0.839631 -2.963737 0.1319976E+00 0.5192264E+00 0.9072522E+00 0.4541506E+01 0.2415754E-01 0.1847906E+00 -0.2397747E+00 -0.5498404E-01
108 -0.529268 -1.702404 -1.759257 0.4779282E-01 0.1948265E+00 0.9194542E-01 0.2226228E+01 0.1465737E-01 0.5054308E-01 -0.5237955E-01 -0.1836470E-02
109 0.006456 0.009602 -2.893621 0.5463845E-02 0.2195183E-01 0.6561772E-03 0.5320752E+00 0.3573819E+01 0.4145306E-02 -0.2802654E-02 0.1342651E-02
112 -0.567614 1.778654 -2.792940 0.1505239E+00 0.6350517E+00 0.1287342E+01 0.4621822E+01 0.1369325E-01 0.2281376E+00 -0.2975123E+00 -0.6937470E-01
114 -0.532258 1.690407 1.747309 0.4987280E-01 0.2033487E+00 0.1018759E+00 0.2289873E+01 0.1309251E-01 0.5329323E-01 -0.5574928E-01 -0.2456056E-02
115 -0.869759 1.938111 3.012621 0.1519657E+00 0.5966196E+00 0.1232641E+01 0.4998327E+01 0.4992153E-01 0.2236908E+00 -0.2982267E+00 -0.7453587E-01
116 -0.543521 -2.737644 1.860481 0.1116425E+00 0.4607075E+00 0.6505318E+00 0.3871720E+01 0.9087508E-02 0.1511067E+00 -0.1870365E+00 -0.3592981E-01
118 -0.845300 -2.971940 -2.036744 0.1351936E+00 0.5311739E+00 0.9557240E+00 0.4619942E+01 0.2914213E-01 0.1907787E+00 -0.2487639E+00 -0.5798520E-01
120 -0.869397 -1.950954 -3.021018 0.1503500E+00 0.5932450E+00 0.1208091E+01 0.4938006E+01 0.4626779E-01 0.2209345E+00 -0.2935577E+00 -0.7262322E-01
121 -0.036736 -2.904427 -0.051809 0.5297961E-02 0.2132383E-01 0.6192649E-03 0.5203104E+00 0.3527696E+01 0.4016264E-02 -0.2701570E-02 0.1314694E-02
123 -0.549430 2.768430 -1.845903 0.1293777E+00 0.5410766E+00 0.9225343E+00 0.4214893E+01 0.1449964E-01 0.1852036E+00 -0.2351380E+00 -0.4993445E-01
124 0.029556 2.901279 -0.049818 0.5415571E-02 0.2180576E-01 0.6443908E-03 0.5277753E+00 0.4003272E+01 0.4113815E-02 -0.2776191E-02 0.1337624E-02
125 -0.845675 2.951325 2.022225 0.1284496E+00 0.5029054E+00 0.8522330E+00 0.4480723E+01 0.2269354E-01 0.1777084E+00 -0.2296905E+00 -0.5198205E-01
128 -0.462438 -0.472008 -0.469055 0.1862682E+00 0.5142296E+00 0.1378653E+01 0.8141176E+01 0.2944050E-02 0.2601397E+00 -0.3917219E+00 -0.1315823E+00
129 -0.011818 -0.008795 2.905096 0.5383991E-02 0.2150507E-01 0.6396921E-03 0.5299639E+00 0.2694643E+01 0.4059049E-02 -0.2741832E-02 0.1317218E-02
130 -0.469142 0.470510 0.477167 0.1878676E+00 0.5201512E+00 0.1406839E+01 0.8164010E+01 0.2884309E-02 0.2636302E+00 -0.3972225E+00 -0.1335924E+00
135 -0.577856 -1.768218 2.823800 0.1544481E+00 0.6452110E+00 0.1326117E+01 0.4748420E+01 0.3151060E-01 0.2351907E+00 -0.3090786E+00 -0.7388794E-01
136 1.775000 -0.534274 1.706201 0.4363113E-01 0.1837703E+00 0.7921707E-01 0.2027675E+01 0.1600797E-01 0.4615450E-01 -0.4636641E-01 -0.2119134E-03
137 0.548778 2.730544 1.828219 0.1311279E+00 0.5514801E+00 0.9541805E+00 0.4229042E+01 0.1112293E-01 0.1890897E+00 -0.2403094E+00 -0.5121967E-01
138 0.063762 3.122192 3.247211 0.2514467E+00 0.9196912E+00 0.3423932E+01 0.7505524E+01 0.1818996E-02 0.4408971E+00 -0.6518713E+00 -0.2109743E+00
139 -0.054469 3.150519 -3.262873 0.2527595E+00 0.9183081E+00 0.3443342E+01 0.7582351E+01 0.1659793E-02 0.4431736E+00 -0.6567702E+00 -0.2135966E+00
141 0.476131 -0.475244 0.481713 0.1896335E+00 0.5271415E+00 0.1439590E+01 0.8182340E+01 0.7707549E-03 0.2675757E+00 -0.4033661E+00 -0.1357903E+00
143 0.473806 0.469272 -0.462135 0.1839689E+00 0.5050263E+00 0.1334473E+01 0.8119698E+01 0.1545907E-03 0.2550319E+00 -0.3838073E+00 -0.1287753E+00
144 1.702366 -1.770191 0.539217 0.4407269E-01 0.1859912E+00 0.8126880E-01 0.2037370E+01 0.1794023E-01 0.4678741E-01 -0.4707702E-01 -0.2896059E-03
145 0.539406 1.708536 -1.752541 0.4673732E-01 0.1902172E+00 0.8684890E-01 0.2196864E+01 0.1335339E-01 0.4911458E-01 -0.5067486E-01 -0.1560287E-02
146 0.550129 -2.756981 -1.851352 0.1336095E+00 0.5598856E+00 0.9907798E+00 0.4297768E+01 0.1077613E-01 0.1935750E+00 -0.2471787E+00 -0.5360363E-01
147 0.836417 -2.949817 2.045533 0.1091282E+00 0.4214555E+00 0.5808120E+00 0.4074647E+01 0.2334492E-01 0.1417960E+00 -0.1782281E+00 -0.3643213E-01
148 0.874864 -1.954850 3.038921 0.1476206E+00 0.5733220E+00 0.1131957E+01 0.4955940E+01 0.6547172E-01 0.2139432E+00 -0.2845560E+00 -0.7061273E-01
149 0.532429 -1.692582 1.781164 0.4394038E-01 0.1846822E+00 0.8043422E-01 0.2041555E+01 0.1214875E-01 0.4649032E-01 -0.4681009E-01 -0.3197670E-03
150 0.872804 1.959643 -3.017013 0.1527023E+00 0.6019930E+00 0.1248147E+01 0.4993797E+01 0.4749437E-01 0.2255918E+00 -0.3006853E+00 -0.7509353E-01
151 0.843837 2.975322 -2.024121 0.1346158E+00 0.5294046E+00 0.9462811E+00 0.4602411E+01 0.2586979E-01 0.1897565E+00 -0.2471618E+00 -0.5740534E-01
152 3.035262 -0.865027 1.957682 0.1468025E+00 0.5726578E+00 0.1121682E+01 0.4915945E+01 0.6724541E-01 0.2127411E+00 -0.2823177E+00 -0.6957662E-01
153 0.570463 -1.770626 -2.806874 0.1478954E+00 0.6245471E+00 0.1241203E+01 0.4563581E+01 0.1242083E-01 0.2228483E+00 -0.2895599E+00 -0.6671154E-01
155 1.832803 -0.554998 -2.755577 0.1339738E+00 0.5624750E+00 0.9991435E+00 0.4297441E+01 0.1168879E-01 0.1944626E+00 -0.2483065E+00 -0.5384387E-01
156 2.738225 -1.849563 -0.540399 0.1139062E+00 0.4752761E+00 0.6855654E+00 0.3880726E+01 0.5431304E-02 0.1560634E+00 -0.1933077E+00 -0.3724434E-01
157 1.859134 0.537375 2.744155 0.1180047E+00 0.4924733E+00 0.7408035E+00 0.3972488E+01 0.2139507E-02 0.1635932E+00 -0.2040681E+00 -0.4047490E-01
158 1.750108 0.530936 -1.699420 0.4766502E-01 0.1938916E+00 0.9107374E-01 0.2227002E+01 0.1176446E-01 0.5030680E-01 -0.5214070E-01 -0.1833907E-02
160 2.019960 0.840318 -2.963413 0.1295597E+00 0.5101521E+00 0.8707589E+00 0.4480881E+01 0.2152381E-01 0.1802725E+00 -0.2330069E+00 -0.5273443E-01
161 1.707136 1.752777 -0.536961 0.4792335E-01 0.1955827E+00 0.9255680E-01 0.2227723E+01 0.1202440E-01 0.5075146E-01 -0.5260724E-01 -0.1855779E-02
162 1.772049 -2.812463 -0.576762 0.1387740E+00 0.5844001E+00 0.1062207E+01 0.4386146E+01 0.1927032E-01 0.2042027E+00 -0.2623054E+00 -0.5810267E-01
163 1.957559 -3.027473 0.865010 0.1522176E+00 0.5930252E+00 0.1212582E+01 0.5042526E+01 0.7112440E-01 0.2234352E+00 -0.2986142E+00 -0.7517893E-01
164 1.770099 2.789341 0.562730 0.1484573E+00 0.6259084E+00 0.1248258E+01 0.4582526E+01 0.1188936E-01 0.2238281E+00 -0.2911792E+00 -0.6735104E-01
165 1.953403 3.019730 -0.872526 0.1486598E+00 0.5866157E+00 0.1178642E+01 0.4900592E+01 0.4417185E-01 0.2175511E+00 -0.2884483E+00 -0.7089719E-01
167 2.055171 -0.845695 2.965074 0.1164658E+00 0.4513646E+00 0.6728656E+00 0.4240493E+01 0.3043134E-01 0.1549778E+00 -0.1971144E+00 -0.4213663E-01
168 2.821687 0.576391 1.775120 0.1405967E+00 0.5933098E+00 0.1094059E+01 0.4415267E+01 0.2177876E-01 0.2080358E+00 -0.2677442E+00 -0.5970839E-01
169 2.791317 -0.571764 -1.765626 0.1574674E+00 0.6597915E+00 0.1407465E+01 0.4795763E+01 0.1735512E-01 0.2418071E+00 -0.3186663E+00 -0.7685919E-01
171 3.010391 0.868090 -1.953363 0.1451255E+00 0.5710957E+00 0.1115711E+01 0.4835897E+01 0.4110867E-01 0.2102559E+00 -0.2777380E+00 -0.6748202E-01
172 3.132050 -3.262832 -0.059584 0.2410731E+00 0.8641935E+00 0.3085297E+01 0.7445894E+01 0.1046982E-02 0.4121445E+00 -0.6082406E+00 -0.1960961E+00
173 2.764559 1.844809 0.548492 0.1318320E+00 0.5515502E+00 0.9613107E+00 0.4266411E+01 0.1276468E-01 0.1899725E+00 -0.2420575E+00 -0.5208497E-01
174 2.968818 2.026545 -0.848909 0.1373457E+00 0.5397657E+00 0.9878350E+00 0.4667664E+01 0.2998538E-01 0.1949378E+00 -0.2549342E+00 -0.5999639E-01
175 -3.049603 0.881284 1.956507 0.1508162E+00 0.5873959E+00 0.1188322E+01 0.5012978E+01 0.6763717E-01 0.2205911E+00 -0.2943332E+00 -0.7374212E-01
176 -0.062317 -3.120394 3.276332 0.2405256E+00 0.8625328E+00 0.3071039E+01 0.7432011E+01 0.2490691E-02 0.4108535E+00 -0.6060738E+00 -0.1952203E+00
177 0.574422 1.749114 2.794867 0.1543215E+00 0.6473224E+00 0.1350322E+01 0.4726466E+01 0.1599914E-01 0.2353682E+00 -0.3089058E+00 -0.7353761E-01
178 3.251553 -0.070073 -3.140453 0.2523160E+00 0.9178798E+00 0.3433430E+01 0.7563718E+01 0.2788315E-02 0.4422543E+00 -0.6550387E+00 -0.2127844E+00
179 3.273331 0.061517 3.133763 0.2413938E+00 0.8644483E+00 0.3092100E+01 0.7460210E+01 0.5418835E-03 0.4127816E+00 -0.6094512E+00 -0.1966696E+00
180 -2.797324 0.573491 -1.761138 0.1507896E+00 0.6326069E+00 0.1285688E+01 0.4653339E+01 0.1501222E-01 0.2280901E+00 -0.2980284E+00 -0.6993835E-01
181 0.056981 -3.144671 -3.266080 0.2525302E+00 0.9198449E+00 0.3444361E+01 0.7558240E+01 0.1304968E-02 0.4429912E+00 -0.6560211E+00 -0.2130299E+00
182 2.964771 -2.039606 0.840642 0.1168313E+00 0.4512505E+00 0.6758131E+00 0.4263771E+01 0.2912228E-01 0.1553763E+00 -0.1979399E+00 -0.4256365E-01
183 3.146066 3.259874 0.055279 0.2526336E+00 0.9196686E+00 0.3444421E+01 0.7564851E+01 0.1786119E-02 0.4431596E+00 -0.6564020E+00 -0.2132424E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.661719 0.535260 -0.525539 0.8778400E-02 0.3415068E-01 0.9417617E-03 0.7537711E+00 -0.1459912E+01 0.6764355E-02 -0.4991039E-02 0.1773315E-02
56 -0.532187 1.681632 -0.535678 0.8470475E-02 0.3300247E-01 0.8705453E-03 0.7349306E+00 -0.1447740E+01 0.6511017E-02 -0.4771417E-02 0.1739601E-02
57 -1.668029 -0.546851 0.531145 0.8508415E-02 0.3282095E-01 0.8879612E-03 0.7445201E+00 -0.1483846E+01 0.6488319E-02 -0.4771401E-02 0.1716918E-02
58 0.539574 0.522945 1.664813 0.9119086E-02 0.3508944E-01 0.1013739E-02 0.7816679E+00 -0.1483232E+01 0.6991085E-02 -0.5209811E-02 0.1781275E-02
59 -0.548373 -0.528612 1.680587 0.8602636E-02 0.3307227E-01 0.9075715E-03 0.7525494E+00 -0.1492426E+01 0.6549067E-02 -0.4830066E-02 0.1719001E-02
60 -1.748196 1.758722 -1.731047 0.1218361E-01 0.6142748E-01 0.2506927E-02 0.7236753E+00 -0.1243474E+01 0.1209014E-01 -0.8823419E-02 0.3266725E-02
61 -2.902059 -0.158335 -0.139737 0.5291842E-02 0.2163556E-01 0.5378386E-03 0.5118270E+00 -0.3175573E+01 0.4067330E-02 -0.2725769E-02 0.1341561E-02
66 -2.899853 0.179891 0.186651 0.5261878E-02 0.2172694E-01 0.5161143E-03 0.5048735E+00 -0.2498367E+01 0.4078213E-02 -0.2724692E-02 0.1353522E-02
67 -1.325553 -2.175252 -1.126559 0.2770531E-01 0.1120538E+00 0.1751587E-01 0.1560002E+01 -0.4749791E+01 0.2595913E-01 -0.2390482E-01 0.2054309E-02
69 1.676852 0.537782 0.542613 0.8631758E-02 0.3340989E-01 0.9044353E-03 0.7491524E+00 -0.1463396E+01 0.6611194E-02 -0.4869916E-02 0.1741278E-02
78 -1.745997 -1.750965 1.750620 0.1177544E-01 0.5882048E-01 0.2303464E-02 0.7140249E+00 -0.1245703E+01 0.1155338E-01 -0.8401647E-02 0.3151736E-02
81 -2.149944 -1.425216 -1.039866 0.2760640E-01 0.1101933E+00 0.1558876E-01 0.1576912E+01 -0.2962210E+01 0.2560577E-01 -0.2366321E-01 0.1942563E-02
83 -0.157109 -0.151054 -2.887334 0.5433493E-02 0.2235888E-01 0.5634911E-03 0.5175612E+00 -0.2923985E+01 0.4208650E-02 -0.2827580E-02 0.1381070E-02
88 0.546541 -1.671540 -0.531582 0.8688861E-02 0.3363117E-01 0.9185676E-03 0.7524471E+00 -0.1466542E+01 0.6659598E-02 -0.4911404E-02 0.1748194E-02
89 -0.143011 -2.899175 -0.158967 0.5287689E-02 0.2174457E-01 0.5543138E-03 0.5085950E+00 -0.3829098E+01 0.4084894E-02 -0.2733646E-02 0.1351248E-02
91 -1.338231 2.172253 1.111537 0.2847823E-01 0.1163694E+00 0.1906069E-01 0.1572640E+01 -0.5150419E+01 0.2702020E-01 -0.2494805E-01 0.2072150E-02
94 -1.285996 -1.160453 -2.175312 0.2927172E-01 0.1197514E+00 0.2078635E-01 0.1599851E+01 -0.7025190E+01 0.2794125E-01 -0.2594465E-01 0.1996601E-02
98 0.531154 1.651732 0.528741 0.9231150E-02 0.3606337E-01 0.1049138E-02 0.7761992E+00 -0.1458515E+01 0.7176910E-02 -0.5337978E-02 0.1838933E-02
99 -1.430003 1.043958 2.156673 0.2783141E-01 0.1115123E+00 0.1599416E-01 0.1579486E+01 -0.2984630E+01 0.2592422E-01 -0.2397037E-01 0.1953853E-02
101 -2.179463 1.385921 1.086596 0.2640712E-01 0.1056924E+00 0.1538824E-01 0.1526762E+01 -0.4298992E+01 0.2433903E-01 -0.2225496E-01 0.2084070E-02
103 -0.530229 -1.669331 0.533471 0.8770797E-02 0.3380119E-01 0.9470306E-03 0.7604655E+00 -0.1491203E+01 0.6704559E-02 -0.4958820E-02 0.1745739E-02
105 -0.189321 2.893922 0.170802 0.5347072E-02 0.2223770E-01 0.5323252E-03 0.5066599E+00 -0.2351581E+01 0.4175740E-02 -0.2792055E-02 0.1383686E-02
107 -0.176227 0.148406 2.902528 0.5350274E-02 0.2190688E-01 0.5374490E-03 0.5148245E+00 -0.2771716E+01 0.4121072E-02 -0.2765424E-02 0.1355649E-02
110 -0.522016 0.533172 -1.657354 0.8959061E-02 0.3522054E-01 0.9882934E-03 0.7561152E+00 -0.1444246E+01 0.6979706E-02 -0.5154277E-02 0.1825429E-02
111 1.750910 1.728419 1.744007 0.1213678E-01 0.6109603E-01 0.2480181E-02 0.7229465E+00 -0.1246693E+01 0.1202305E-01 -0.8772100E-02 0.3250954E-02
117 1.064470 -2.169372 1.412873 0.2720348E-01 0.1092145E+00 0.1595775E-01 0.1552531E+01 -0.3550387E+01 0.2526737E-01 -0.2323112E-01 0.2036253E-02
119 0.189329 -2.904313 0.178797 0.5219161E-02 0.2159780E-01 0.4958149E-03 0.5010390E+00 -0.2238700E+01 0.4050522E-02 -0.2701595E-02 0.1348927E-02
122 0.543167 -0.520152 -1.667334 0.8859326E-02 0.3471940E-01 0.9555605E-03 0.7528505E+00 -0.1438454E+01 0.6875672E-02 -0.5071493E-02 0.1804178E-02
126 0.154626 0.154993 -2.889757 0.5440509E-02 0.2237280E-01 0.5734470E-03 0.5183527E+00 -0.3178852E+01 0.4212009E-02 -0.2830817E-02 0.1381192E-02
127 0.184252 -0.196314 2.896858 0.5330614E-02 0.2200451E-01 0.5264899E-03 0.5094054E+00 -0.2454930E+01 0.4134469E-02 -0.2767810E-02 0.1366658E-02
132 1.302099 1.157886 -2.167712 0.2904782E-01 0.1182832E+00 0.2026640E-01 0.1599114E+01 -0.6878610E+01 0.2759505E-01 -0.2561930E-01 0.1975756E-02
133 1.156093 2.174103 -1.299942 0.2897741E-01 0.1177981E+00 0.2004415E-01 0.1599217E+01 -0.6631786E+01 0.2748237E-01 -0.2551523E-01 0.1967142E-02
134 1.660144 -0.536072 -0.518113 0.9024782E-02 0.3500493E-01 0.1003037E-02 0.7700964E+00 -0.1475970E+01 0.6957371E-02 -0.5163509E-02 0.1793862E-02
140 0.128145 2.898544 -0.149231 0.5407440E-02 0.2213810E-01 0.5807974E-03 0.5185522E+00 -0.4186996E+01 0.4168006E-02 -0.2801488E-02 0.1366518E-02
142 1.742824 -1.745641 -1.743106 0.1214378E-01 0.6114677E-01 0.2486899E-02 0.7230411E+00 -0.1250228E+01 0.1203328E-01 -0.8779867E-02 0.3253413E-02
154 1.391286 -1.092423 2.177315 0.2705979E-01 0.1089974E+00 0.1642498E-01 0.1541954E+01 -0.4395548E+01 0.2516910E-01 -0.2308885E-01 0.2080243E-02
159 2.171691 1.266368 -1.192521 0.2933545E-01 0.1203190E+00 0.2124408E-01 0.1598086E+01 -0.8608224E+01 0.2806484E-01 -0.2604993E-01 0.2014915E-02
166 2.176958 -1.375256 1.096869 0.2719477E-01 0.1099765E+00 0.1687614E-01 0.1540951E+01 -0.4726250E+01 0.2539060E-01 -0.2328708E-01 0.2103523E-02
170 2.901901 -0.189912 0.203199 0.5302767E-02 0.2204671E-01 0.5025376E-03 0.5040113E+00 -0.2059447E+01 0.4137443E-02 -0.2763208E-02 0.1374235E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 2.326464 -0.002480 0.028197 0.4696340E-02 0.1913975E-01 0.1760926E-03 0.4741795E+00 -0.3494768E+00 0.3568112E-02 -0.2351286E-02 0.1216826E-02
74 -2.320730 -0.010613 0.006353 0.4600962E-02 0.1870163E-01 0.1672635E-03 0.4689734E+00 -0.3187662E+00 0.3482378E-02 -0.2289350E-02 0.1193029E-02
80 0.016526 -2.331699 0.002883 0.4608839E-02 0.1879158E-01 0.1715922E-03 0.4680609E+00 -0.3467009E+00 0.3498414E-02 -0.2298932E-02 0.1199482E-02
85 -1.121604 -1.109377 1.123324 0.5085188E-02 0.1957773E-01 0.1396681E-03 0.5292926E+00 -0.2738867E-01 0.3694719E-02 -0.2495006E-02 0.1199713E-02
86 1.140082 1.090551 1.109429 0.5303785E-02 0.2058775E-01 0.1530261E-03 0.5399011E+00 -0.2124332E-01 0.3894431E-02 -0.2641925E-02 0.1252506E-02
87 1.104736 -1.122338 -1.105861 0.5223551E-02 0.2032377E-01 0.1495019E-03 0.5331940E+00 -0.9701016E-01 0.3838816E-02 -0.2596690E-02 0.1242126E-02
97 -1.104048 1.131226 -1.087964 0.5143386E-02 0.2007402E-01 0.1460317E-03 0.5260907E+00 -0.3542909E-01 0.3785702E-02 -0.2552898E-02 0.1232804E-02
106 0.012166 0.009344 -2.321108 0.4767889E-02 0.1955579E-01 0.1818953E-03 0.4759353E+00 -0.2570460E+00 0.3647102E-02 -0.2405257E-02 0.1241845E-02
113 -0.020024 2.324955 -0.012710 0.4707276E-02 0.1930170E-01 0.1780558E-03 0.4720272E+00 -0.2919691E+00 0.3596572E-02 -0.2367719E-02 0.1228853E-02
131 -0.014889 -0.012362 2.332070 0.4692706E-02 0.1904021E-01 0.1764148E-03 0.4760440E+00 -0.3387036E+00 0.3551034E-02 -0.2342015E-02 0.1209018E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 149 1 13 2.400587 2.402441 27
2 135 1 24 1.876257 1.876841 28
3 116 1 26 2.007900 2.008485 27
4 148 1 33 1.906602 1.907367 27
5 147 1 39 2.030473 2.031249 25
6 176 1 41 1.715920 1.715934 21
7 108 2 14 2.386333 2.388114 30
8 153 2 21 1.916848 1.917289 25
9 146 2 28 1.958044 1.958450 27
10 120 2 36 1.922491 1.923167 27
11 118 2 37 1.965489 1.966155 28
12 181 2 42 1.724533 1.724535 21
13 145 3 15 2.396517 2.398256 30
14 112 3 23 1.910065 1.910498 27
15 123 3 25 1.970862 1.971251 27
16 150 3 34 1.916340 1.916993 25
17 151 3 40 1.966753 1.967434 26
18 139 3 43 1.724249 1.724253 22
19 114 4 16 2.368969 2.370723 31
20 177 4 22 1.901036 1.901466 23
21 137 4 27 1.965108 1.965464 29
22 115 4 35 1.919067 1.919749 27
23 125 4 38 1.986573 1.987229 27
24 138 4 44 1.726117 1.726124 26
25 144 5 13 2.398716 2.400615 30
26 156 5 18 1.998755 1.999376 24
27 162 5 28 1.917603 1.918162 25
28 182 5 29 2.002301 2.003128 23
29 163 5 39 1.894428 1.895196 25
30 172 5 45 1.715048 1.715064 21
31 161 6 15 2.386111 2.387766 27
32 173 6 20 1.963420 1.963795 23
33 164 6 27 1.915610 1.916045 25
34 174 6 31 1.959027 1.959676 23
35 165 6 40 1.926756 1.927384 23
36 183 6 46 1.724413 1.724418 22
37 90 7 16 2.412573 2.414210 31
38 76 7 19 1.969785 1.970316 28
39 71 7 25 1.905537 1.906090 27
40 70 7 32 2.010603 2.011436 27
41 92 7 38 1.921236 1.922075 28
42 77 7 47 1.713990 1.714005 25
43 102 8 14 2.419242 2.420767 30
44 73 8 17 1.988896 1.989475 27
45 84 8 26 1.889456 1.890072 27
46 72 8 30 1.998990 1.999932 27
47 100 8 37 1.932236 1.933056 28
48 68 8 48 1.714463 1.714476 23
49 93 9 14 2.381571 2.383333 30
50 180 9 19 1.909872 1.910312 23
51 96 9 23 1.970100 1.970452 27
52 82 9 30 1.912658 1.913317 28
53 104 9 36 1.974594 1.975260 28
54 65 9 49 1.725365 1.725369 23
55 54 10 16 2.414111 2.415734 31
56 75 10 17 1.900225 1.900854 28
57 95 10 24 2.024248 2.024738 27
58 175 10 32 1.897623 1.898342 23
59 79 10 35 1.989184 1.990083 28
60 64 10 50 1.714934 1.714951 23
61 136 11 13 2.403294 2.405202 32
62 168 11 20 1.912369 1.912916 23
63 157 11 22 1.984494 1.985062 27
64 152 11 29 1.908752 1.909545 25
65 167 11 33 2.003228 2.004004 23
66 179 11 51 1.714542 1.714555 21
67 158 12 15 2.388933 2.390565 27
68 169 12 18 1.893463 1.893890 23
69 155 12 21 1.956601 1.956953 25
70 171 12 31 1.936656 1.937302 23
71 160 12 34 1.982082 1.982761 24
72 178 12 52 1.724920 1.724923 21
73 141 13 53 1.689732 1.689734 25
74 128 14 53 1.697272 1.697277 26
75 143 15 53 1.702633 1.702635 24
76 130 16 53 1.693697 1.693700 23
77 63 17 19 3.269896 3.278880 35
78 109 21 23 3.262232 3.271127 35
79 129 22 24 3.263925 3.273161 35
80 124 25 27 3.261939 3.272511 35
81 121 26 28 3.268251 3.279235 35

Timing

Factor
Cpu 179420.91
System 565.50
Elapsed 180876.60


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