GENERAL INFO

Title: /AsMoW As01Mo03W08O39-2H-iso-29030413
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115623
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo3O39W8
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: -5
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 0.76
System 0.04
Elapsed 1.95

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 1.83

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.57
System 0.07
Elapsed 2.10

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.07
Elapsed 3.31

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -372.1684 eV
Kinetic Energy 410.3590 eV
Coulomb (Steric+OrbInt) Energy -78.2603 eV
XC Energy -380.8626 eV
Solvation -29.4200 eV
Total Bonding Energy -450.3524 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000070802
Orthogonalized Fragments: 0.00041955245031
SCF: 0.00028633449475

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
2.01320902 -3.02343762 0.00992275 3.63239371

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.07173523 5.04683480 -0.90676802 7.65994449 7.33112067 8.41179074

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.160978 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.272 41.444 224.625 315.341
Internal Energy (kcal.mol-1): 0.889 0.889 132.502 134.280
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 217.125 223.086
G (kJ.mol-1 // kcal.mol-1) -43281.5 // -10344.5

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.084003 -2.589394 2.535630
Mo -2.545561 -0.243597 -2.723442
Mo 2.552469 -0.161643 2.569702
As -0.085546 -0.080354 -0.056844
W 0.082435 2.497957 -2.510443
W -0.108076 2.562456 2.549887
W 2.468548 -2.586869 0.007950
W 2.553063 2.542526 -0.069360
W -2.588715 2.483157 0.094809
W -2.646725 -2.502207 -0.115594
W -2.522788 0.125293 2.605637
W 2.616058 0.120561 -2.560431
O 0.939402 -1.029563 0.921080
O -1.083434 -1.038969 -1.024703
O 0.937644 0.928130 -0.990046
O -0.984743 0.952169 0.981953
O -3.006740 -1.111476 1.176320
O 3.059912 -1.132977 -1.126467
O -3.010552 1.160662 -1.076133
O 3.006855 1.179174 1.174257
O 1.347731 -1.214597 -3.094416
O 1.131448 1.166694 2.972936
O -1.157720 1.129443 -2.998422
O -1.159533 -1.125046 3.050628
O -1.134163 3.013943 -1.128930
O -1.212104 -2.977141 1.219008
O 1.151594 3.045290 1.147462
O 1.196183 -3.077381 -1.164608
O 3.383251 -1.491117 1.551672
O -3.489328 -1.569769 -1.539805
O 3.430187 1.517304 -1.467394
O -3.418040 1.531893 1.592683
O 1.462451 -1.489962 3.443739
O 1.539865 1.471799 -3.406449
O -1.502646 1.533824 3.462140
O -1.857427 -1.435947 -3.788892
O -1.613293 -3.675846 -1.254608
O -1.493213 3.397085 1.530581
O 1.523036 -3.416712 1.554636
O 1.521852 3.366257 -1.514859
O -0.230293 -3.764366 3.760697
O 3.883395 -0.106093 -3.724940
O -0.207305 3.697445 -3.731605
O 0.230128 3.765026 3.756304
O 3.741255 -3.761024 -0.203017
O 3.747831 3.762438 0.234859
O -3.775677 3.723658 -0.199662
O -3.913383 -3.620250 0.280984
O -3.896526 0.364062 -3.634702
O -3.728537 -0.202530 3.810735
O 3.722552 0.192502 3.790073
H 1.131024 -1.940001 -2.433132
H -0.645205 -3.441017 -1.276957

Total CPs

Type CP Number
3,-3 53
3,+1 39
3,-1 79
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.084003 -2.589394 2.535630 0.1240648E+06
2 -2.545561 -0.243597 -2.723442 0.1240647E+06
3 2.552469 -0.161643 2.569702 0.1240649E+06
4 -0.085546 -0.080354 -0.056844 0.4276084E+05
5 0.082435 2.497957 -2.510443 0.4361414E+07
6 -0.108076 2.562456 2.549887 0.4361414E+07
7 2.468548 -2.586869 0.007950 0.4361414E+07
8 2.553063 2.542526 -0.069360 0.4361414E+07
9 -2.588715 2.483157 0.094809 0.4361414E+07
10 -2.646725 -2.502207 -0.115594 0.4361414E+07
11 -2.522788 0.125293 2.605637 0.4361414E+07
12 2.616058 0.120561 -2.560431 0.4361414E+07
13 0.939402 -1.029563 0.921080 0.3190287E+03
14 -1.083434 -1.038969 -1.024703 0.3190901E+03
15 0.937644 0.928130 -0.990046 0.3190100E+03
16 -0.984743 0.952169 0.981953 0.3190018E+03
17 -3.006740 -1.111476 1.176320 0.3188679E+03
18 3.059912 -1.132977 -1.126467 0.3188490E+03
19 -3.010552 1.160662 -1.076133 0.3190484E+03
20 3.006855 1.179174 1.174257 0.3189296E+03
21 1.347731 -1.214597 -3.094416 0.3187285E+03
22 1.131448 1.166694 2.972936 0.3189380E+03
23 -1.157720 1.129443 -2.998422 0.3188955E+03
24 -1.159533 -1.125046 3.050628 0.3189391E+03
25 -1.134163 3.013943 -1.128930 0.3188626E+03
26 -1.212104 -2.977141 1.219008 0.3189766E+03
27 1.151594 3.045290 1.147462 0.3188684E+03
28 1.196183 -3.077381 -1.164608 0.3191640E+03
29 3.383251 -1.491117 1.551672 0.3191058E+03
30 -3.489328 -1.569769 -1.539805 0.3189896E+03
31 3.430187 1.517304 -1.467394 0.3189577E+03
32 -3.418040 1.531893 1.592683 0.3189515E+03
33 1.462451 -1.489962 3.443739 0.3190846E+03
34 1.539865 1.471799 -3.406449 0.3189585E+03
35 -1.502646 1.533824 3.462140 0.3189518E+03
36 -1.857427 -1.435947 -3.788892 0.3194524E+03
37 -1.613293 -3.675846 -1.254608 0.3187385E+03
38 -1.493213 3.397085 1.530581 0.3189735E+03
39 1.523036 -3.416712 1.554636 0.3190285E+03
40 1.521852 3.366257 -1.514859 0.3189583E+03
41 -0.230293 -3.764366 3.760697 0.3194768E+03
42 3.883395 -0.106093 -3.724940 0.3193265E+03
43 -0.207305 3.697445 -3.731605 0.3193393E+03
44 0.230128 3.765026 3.756304 0.3193276E+03
45 3.741255 -3.761024 -0.203017 0.3192999E+03
46 3.747831 3.762438 0.234859 0.3193384E+03
47 -3.775677 3.723658 -0.199662 0.3193058E+03
48 -3.913383 -3.620250 0.280984 0.3193446E+03
49 -3.896526 0.364062 -3.634702 0.3194237E+03
50 -3.728537 -0.202530 3.810735 0.3193352E+03
51 3.722552 0.192502 3.790073 0.3194657E+03
52 1.131024 -1.940001 -2.433132 0.4308393E+00
53 -0.645205 -3.441017 -1.276957 0.4409975E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 1.961729 -1.990802 2.009942 0.1191173E-01 0.5585381E-01 0.1667392E-02 0.7665115E+00 -0.1059363E+01 0.1109283E-01 -0.8222201E-02 0.2870627E-02
55 -1.688581 -0.539936 0.545924 0.9793087E-02 0.3741750E-01 0.1201963E-02 0.8255393E+00 -0.1538108E+01 0.7523317E-02 -0.5692260E-02 0.1831058E-02
57 -1.699581 0.488798 -0.543438 0.9617369E-02 0.3636537E-01 0.1180986E-02 0.8241741E+00 -0.1596940E+01 0.7309704E-02 -0.5528064E-02 0.1781640E-02
58 0.390187 -1.771824 -0.702459 0.7727379E-02 0.2949005E-01 0.8557328E-03 0.7057614E+00 -0.1800398E+01 0.5782215E-02 -0.4191916E-02 0.1590299E-02
59 -2.182625 1.238099 1.241948 0.2861698E-01 0.1147781E+00 0.1904469E-01 0.1607411E+01 -0.6469337E+01 0.2681701E-01 -0.2493948E-01 0.1877527E-02
60 0.320389 -1.592674 -1.666006 0.6221089E-02 0.2457980E-01 0.6179064E-03 0.5899459E+00 -0.1932188E+01 0.4700832E-02 -0.3256713E-02 0.1444119E-02
64 -0.628856 -1.673010 0.532642 0.9260619E-02 0.3497113E-01 0.1051015E-02 0.8047053E+00 -0.1539200E+01 0.7001082E-02 -0.5259382E-02 0.1741700E-02
66 -0.187979 2.951875 0.205006 0.5693573E-02 0.2366786E-01 0.5970933E-03 0.5285617E+00 -0.2200359E+01 0.4465890E-02 -0.3014815E-02 0.1451075E-02
67 -2.903588 -0.276103 -0.283654 0.5645481E-02 0.2335966E-01 0.4608498E-03 0.5280173E+00 -0.1423713E+01 0.4407206E-02 -0.2974497E-02 0.1432709E-02
68 1.663478 0.485865 0.528991 0.7515707E-02 0.2947931E-01 0.6701998E-03 0.6740812E+00 -0.1408461E+01 0.5741195E-02 -0.4112563E-02 0.1628632E-02
70 -1.168482 1.280714 2.192940 0.2740521E-01 0.1083780E+00 0.1646929E-01 0.1583898E+01 -0.4797055E+01 0.2521548E-01 -0.2333647E-01 0.1879010E-02
71 -2.902554 0.193414 0.229882 0.6096362E-02 0.2528113E-01 0.7342706E-03 0.5545421E+00 -0.3296550E+01 0.4797666E-02 -0.3275049E-02 0.1522617E-02
74 0.020026 -2.942781 0.060716 0.4651958E-02 0.1842068E-01 0.3847517E-03 0.4849540E+00 -0.2958495E+01 0.3442329E-02 -0.2279488E-02 0.1162841E-02
78 2.154819 1.241404 -1.171819 0.2632785E-01 0.1055451E+00 0.1609761E-01 0.1521250E+01 -0.7053324E+01 0.2428088E-01 -0.2217548E-01 0.2105405E-02
79 1.662096 -0.543534 -0.560526 0.8544632E-02 0.3363679E-01 0.8662854E-03 0.7316234E+00 -0.1400850E+01 0.6631525E-02 -0.4853854E-02 0.1777671E-02
80 -2.251040 -1.094148 -1.481811 0.2888086E-01 0.1169729E+00 0.1704685E-01 0.1601566E+01 -0.2626166E+01 0.2730130E-01 -0.2535939E-01 0.1941916E-02
82 -0.564305 1.634615 -0.525218 0.8878359E-02 0.3455733E-01 0.9297974E-03 0.7590915E+00 -0.1417399E+01 0.6852563E-02 -0.5065792E-02 0.1786770E-02
86 -1.768000 -1.713579 1.795521 0.1240530E-01 0.6229034E-01 0.2583554E-02 0.7354242E+00 -0.1250683E+01 0.1229046E-01 -0.9008346E-02 0.3282119E-02
92 -1.753401 1.712926 -1.727474 0.1151879E-01 0.5636388E-01 0.2169964E-02 0.7182744E+00 -0.1288891E+01 0.1108084E-01 -0.8070717E-02 0.3010126E-02
95 -0.538806 -0.581209 1.665221 0.8510470E-02 0.3304688E-01 0.8657370E-03 0.7397277E+00 -0.1436665E+01 0.6526385E-02 -0.4791048E-02 0.1735336E-02
102 -1.305195 2.150536 1.158066 0.2855014E-01 0.1154697E+00 0.1914807E-01 0.1591569E+01 -0.6182872E+01 0.2690237E-01 -0.2493731E-01 0.1965058E-02
104 -0.305116 -0.558230 -3.025951 0.3123186E-02 0.1234916E-01 0.1186371E-03 0.3723679E+00 -0.1274759E+01 0.2249795E-02 -0.1412299E-02 0.8374954E-03
106 0.188789 -0.186581 2.950140 0.5484570E-02 0.2287687E-01 0.5357172E-03 0.5137924E+00 -0.1974041E+01 0.4302559E-02 -0.2885902E-02 0.1416657E-02
107 0.527931 0.455384 1.649825 0.8066083E-02 0.3189469E-01 0.7956504E-03 0.7009160E+00 -0.1424215E+01 0.6247261E-02 -0.4520849E-02 0.1726412E-02
108 -0.609992 0.478598 -1.666299 0.9163588E-02 0.3544628E-01 0.1077152E-02 0.7801027E+00 -0.1535945E+01 0.7059869E-02 -0.5258168E-02 0.1801701E-02
111 -0.376283 -1.130267 -2.751874 0.3405956E-02 0.1367282E-01 0.1386180E-03 0.3885856E+00 -0.1336143E+01 0.2500181E-02 -0.1582157E-02 0.9180241E-03
113 -0.241892 -2.365906 -1.108989 0.7671557E-02 0.3043251E-01 0.8926963E-03 0.6756906E+00 -0.1728447E+01 0.5928876E-02 -0.4249623E-02 0.1679253E-02
126 0.469341 -0.779484 -1.755297 0.6117929E-02 0.2389113E-01 0.5469974E-03 0.5902698E+00 -0.1740225E+01 0.4569447E-02 -0.3166112E-02 0.1403335E-02
127 0.503490 1.675326 0.506069 0.7686279E-02 0.3028717E-01 0.6905621E-03 0.6811060E+00 -0.1384513E+01 0.5907393E-02 -0.4242995E-02 0.1664398E-02
129 1.093111 -2.202418 1.321151 0.2889596E-01 0.1182991E+00 0.2003724E-01 0.1584992E+01 -0.6136603E+01 0.2752914E-01 -0.2548351E-01 0.2045628E-02
133 2.139169 -1.241310 1.217107 0.2703388E-01 0.1119563E+00 0.1893760E-01 0.1498805E+01 -0.3329452E+02 0.2565107E-01 -0.2331308E-01 0.2337994E-02
135 0.186155 2.938718 -0.165914 0.5750227E-02 0.2387434E-01 0.6442097E-03 0.5327091E+00 -0.2754773E+01 0.4508977E-02 -0.3049368E-02 0.1459609E-02
137 1.742942 1.771607 1.742880 0.1234447E-01 0.6193957E-01 0.2567005E-02 0.7335543E+00 -0.1260940E+01 0.1221643E-01 -0.8947968E-02 0.3268463E-02
142 1.267006 -1.169379 2.151689 0.2513961E-01 0.1002567E+00 0.1450168E-01 0.1482850E+01 -0.7086634E+01 0.2290386E-01 -0.2074353E-01 0.2160325E-02
144 1.312113 1.099445 -2.170036 0.2901715E-01 0.1180787E+00 0.2018018E-01 0.1599065E+01 -0.6799720E+01 0.2754710E-01 -0.2557452E-01 0.1972578E-02
147 1.360890 2.115745 -1.068017 0.2807460E-01 0.1103155E+00 0.1650891E-01 0.1619941E+01 -0.3779599E+01 0.2583194E-01 -0.2408501E-01 0.1746932E-02
152 2.956067 -0.172196 0.218706 0.5307359E-02 0.2197294E-01 0.5109882E-03 0.5064336E+00 -0.2162199E+01 0.4125816E-02 -0.2758398E-02 0.1367418E-02
156 1.875132 -1.785247 -1.733613 0.1426944E-01 0.6709781E-01 0.3420069E-02 0.8621503E+00 -0.1393457E+01 0.1359332E-01 -0.1041218E-01 0.3181134E-02
160 1.991909 1.943382 -1.967642 0.1245876E-01 0.5898376E-01 0.1811999E-02 0.7822376E+00 -0.1039746E+01 0.1175310E-01 -0.8760256E-02 0.2992842E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.782982 -0.622216 -1.832958 0.4584415E-01 0.1884864E+00 0.8873961E-01 0.2146874E+01 0.1986873E-01 0.4827508E-01 -0.4942857E-01 -0.1153487E-02
62 -3.331445 -3.106943 0.097600 0.2448219E+00 0.9148078E+00 0.3290329E+01 0.7217172E+01 0.1720604E-02 0.4275649E+00 -0.6264277E+00 -0.1988629E+00
63 -1.883345 -2.736766 0.589363 0.1159010E+00 0.4782637E+00 0.7150934E+00 0.3969698E+01 0.2509199E-01 0.1588174E+00 -0.1980689E+00 -0.3925147E-01
65 -1.824559 -1.729175 -0.554085 0.5531658E-01 0.2221514E+00 0.1288227E+00 0.2491092E+01 0.1907935E-01 0.6008354E-01 -0.6462924E-01 -0.4545699E-02
69 -3.022499 -0.936838 -2.086808 0.1137139E+00 0.4296215E+00 0.6298256E+00 0.4281045E+01 0.2914597E-01 0.1482381E+00 -0.1890709E+00 -0.4083276E-01
72 -2.915056 0.090363 0.118938 0.6111769E-02 0.2457447E-01 0.8442359E-03 0.5728936E+00 0.2346129E+01 0.4682351E-02 -0.3221085E-02 0.1461266E-02
75 -3.174919 -0.051243 3.257287 0.2448068E+00 0.8983985E+00 0.3241764E+01 0.7348237E+01 0.2700751E-02 0.4248016E+00 -0.6250036E+00 -0.2002020E+00
76 -2.981091 0.871993 2.053805 0.1401083E+00 0.5555636E+00 0.1035706E+01 0.4687980E+01 0.4548825E-01 0.2011136E+00 -0.2633362E+00 -0.6222266E-01
77 -3.268355 0.081073 -3.209244 0.2263991E+00 0.8275457E+00 0.2734407E+01 0.7002916E+01 0.1904611E-01 0.3793924E+00 -0.5518983E+00 -0.1725059E+00
81 -2.775350 0.488139 -1.856937 0.6752281E-01 0.2866680E+00 0.2218648E+00 0.2691441E+01 0.7496653E-02 0.7992591E-01 -0.8818482E-01 -0.8258918E-02
83 -2.801630 1.768867 -0.534850 0.1945738E+00 0.7941583E+00 0.2160801E+01 0.5669090E+01 0.1914658E-01 0.3199495E+00 -0.4413594E+00 -0.1214099E+00
84 -3.077057 -1.995337 -0.878370 0.1596758E+00 0.6222860E+00 0.1363244E+01 0.5204214E+01 0.7235044E-01 0.2386522E+00 -0.3217329E+00 -0.8308073E-01
85 -2.820462 -1.761039 0.575045 0.1423851E+00 0.5996649E+00 0.1140331E+01 0.4461477E+01 0.1265056E-01 0.2114188E+00 -0.2729214E+00 -0.6150257E-01
87 -3.230511 3.153584 -0.063757 0.2410120E+00 0.8856371E+00 0.3135012E+01 0.7262540E+01 0.1025236E-01 0.4156051E+00 -0.6098010E+00 -0.1941958E+00
89 0.105088 -2.015718 -1.053724 0.8476779E-02 0.3266326E-01 0.1762901E-02 0.7434842E+00 0.5118104E+00 0.6455736E-02 -0.4745656E-02 0.1710079E-02
90 -1.969311 0.875102 3.043007 0.1444352E+00 0.5680981E+00 0.1102401E+01 0.4822939E+01 0.4192225E-01 0.2088456E+00 -0.2756667E+00 -0.6682110E-01
93 -2.072146 -3.109316 -0.711501 0.1491169E+00 0.5543009E+00 0.1144367E+01 0.5212894E+01 0.1189537E+00 0.2127798E+00 -0.2869844E+00 -0.7420459E-01
96 -1.750768 1.683528 0.530557 0.4800457E-01 0.1928618E+00 0.9155390E-01 0.2265538E+01 0.1645181E-01 0.5034929E-01 -0.5248312E-01 -0.2133839E-02
97 0.234298 -1.192944 -1.915413 0.6656631E-02 0.2648120E-01 0.1070083E-02 0.6129612E+00 0.4664828E+00 0.5089864E-02 -0.3559429E-02 0.1530435E-02
99 -1.812583 2.750836 -0.552773 0.1285613E+00 0.5336010E+00 0.9034948E+00 0.4229088E+01 0.1034165E-01 0.1829604E+00 -0.2325206E+00 -0.4956016E-01
100 -1.996924 2.949409 0.853242 0.1169261E+00 0.4657365E+00 0.6981630E+00 0.4136745E+01 0.1488919E-01 0.1578991E+00 -0.1993641E+00 -0.4146500E-01
101 -2.175869 -0.881304 -3.290314 0.2249762E+00 0.8562587E+00 0.2774259E+01 0.6697340E+01 0.2033447E-01 0.3816538E+00 -0.5492429E+00 -0.1675891E+00
103 -1.792401 -0.544404 2.824218 0.1540793E+00 0.6463248E+00 0.1343880E+01 0.4721386E+01 0.2075565E-01 0.2348687E+00 -0.3081562E+00 -0.7328748E-01
109 -1.720414 0.528471 1.755522 0.4839236E-01 0.1947049E+00 0.9339139E-01 0.2274387E+01 0.1378815E-01 0.5090224E-01 -0.5312826E-01 -0.2226020E-02
110 -1.812787 0.478242 -2.850835 0.1212211E+00 0.5003333E+00 0.7851052E+00 0.4089318E+01 0.1420151E-01 0.1686398E+00 -0.2121963E+00 -0.4355646E-01
112 0.500598 -1.777153 1.694853 0.4408435E-01 0.1831335E+00 0.7977795E-01 0.2070075E+01 0.1550221E-01 0.4631810E-01 -0.4685281E-01 -0.5347122E-03
114 -0.605592 -2.773280 1.836457 0.1498500E+00 0.6321282E+00 0.1253621E+01 0.4608603E+01 0.3741047E-01 0.2267392E+00 -0.2954463E+00 -0.6870714E-01
115 -0.848753 2.004764 3.016780 0.1372540E+00 0.5417886E+00 0.9902064E+00 0.4645061E+01 0.3454995E-01 0.1951581E+00 -0.2548692E+00 -0.5971100E-01
116 -0.846607 2.990146 1.994961 0.1552887E+00 0.6099511E+00 0.1286555E+01 0.5068558E+01 0.4402138E-01 0.2304740E+00 -0.3084603E+00 -0.7798626E-01
117 -0.567956 -1.813013 2.790333 0.1171678E+00 0.4831289E+00 0.7205682E+00 0.4001570E+01 0.5026941E-02 0.1610746E+00 -0.2013669E+00 -0.4029235E-01
118 -0.266546 -1.284445 -3.389927 0.4286389E-02 0.1649124E-01 0.4866136E-03 0.4726206E+00 0.1578542E+00 0.3073293E-02 -0.2023778E-02 0.1049516E-02
119 -0.082951 -3.217252 3.190557 0.2339131E+00 0.8455898E+00 0.2907797E+01 0.7236764E+01 0.2895499E-02 0.3959039E+00 -0.5804103E+00 -0.1845064E+00
120 -0.572072 -0.541009 -0.522780 0.1901281E+00 0.5146113E+00 0.1392539E+01 0.8418040E+01 0.2408975E-01 0.2662693E+00 -0.4038858E+00 -0.1376165E+00
121 0.405086 0.404971 -0.507329 0.1798794E+00 0.4777032E+00 0.1231184E+01 0.8268447E+01 0.1923086E-02 0.2441949E+00 -0.3689639E+00 -0.1247691E+00
123 -0.518958 0.415364 0.443092 0.1776123E+00 0.4674341E+00 0.1184768E+01 0.8273346E+01 0.3309164E-02 0.2390408E+00 -0.3612232E+00 -0.1221823E+00
124 0.847586 2.941111 -1.969810 0.1391660E+00 0.5500240E+00 0.1020285E+01 0.4682236E+01 0.4009931E-01 0.1989766E+00 -0.2604472E+00 -0.6147060E-01
125 1.714139 -0.587421 1.712509 0.3772825E-01 0.1573667E+00 0.5521101E-01 0.1858423E+01 0.3736027E-01 0.3841337E-01 -0.3748506E-01 0.9283115E-03
128 -0.579428 1.764041 -2.755343 0.1499839E+00 0.6411653E+00 0.1289624E+01 0.4550411E+01 0.1661361E-01 0.2284261E+00 -0.2965609E+00 -0.6813480E-01
130 -0.537995 1.721224 1.729469 0.4480700E-01 0.1806889E+00 0.7788106E-01 0.2155716E+01 0.3304966E-01 0.4634456E-01 -0.4751690E-01 -0.1172336E-02
131 -0.568733 2.755050 -1.770823 0.1506569E+00 0.6266047E+00 0.1269120E+01 0.4691024E+01 0.1262172E-01 0.2269099E+00 -0.2971685E+00 -0.7025868E-01
132 0.030689 2.948039 -0.011218 0.5788650E-02 0.2322651E-01 0.7687216E-03 0.5536789E+00 0.2326271E+01 0.4406920E-02 -0.3007212E-02 0.1399708E-02
134 -0.073029 3.146492 -3.170940 0.2447061E+00 0.9042708E+00 0.3256276E+01 0.7295517E+01 0.2286304E-02 0.4255919E+00 -0.6251161E+00 -0.1995242E+00
136 0.074186 3.212807 3.202483 0.2444189E+00 0.8913516E+00 0.3215331E+01 0.7386785E+01 0.6208925E-02 0.4229012E+00 -0.6229646E+00 -0.2000633E+00
139 -0.010368 -3.311788 -1.228720 0.2779220E-01 0.8978870E-01 0.3204042E-01 0.1957025E+01 0.4580942E-02 0.2228640E-01 -0.2212562E-01 0.1607774E-03
140 0.499145 1.674875 -1.714477 0.5299486E-01 0.2138431E+00 0.1165849E+00 0.2409392E+01 0.1234442E-01 0.5710851E-01 -0.6075625E-01 -0.3647739E-02
141 0.854348 1.942705 -2.966605 0.1256465E+00 0.4922800E+00 0.8072845E+00 0.4412166E+01 0.3256507E-01 0.1725476E+00 -0.2220251E+00 -0.4947755E-01
143 0.406993 -0.538804 0.413456 0.1832925E+00 0.4917399E+00 0.1294224E+01 0.8288047E+01 0.5101514E-02 0.2517718E+00 -0.3806086E+00 -0.1288368E+00
145 0.844394 -3.005980 2.004668 0.1399569E+00 0.5456223E+00 0.1006339E+01 0.4764803E+01 0.6864904E-01 0.1992613E+00 -0.2621171E+00 -0.6285575E-01
146 1.176188 -2.305526 -1.999825 0.4460929E-01 0.1228763E+00 0.8195494E-01 0.3146689E+01 0.1535593E-01 0.3658995E-01 -0.4246083E-01 -0.5870874E-02
148 1.668441 -1.770542 0.455597 0.5044506E-01 0.2017156E+00 0.1032116E+00 0.2352726E+01 0.9683222E-02 0.5339351E-01 -0.5635811E-01 -0.2964601E-02
149 1.799614 0.536852 2.763949 0.1175566E+00 0.4926290E+00 0.7364904E+00 0.3946132E+01 0.8216910E-02 0.1631040E+00 -0.2030507E+00 -0.3994672E-01
150 2.773210 0.544342 1.831492 0.1168546E+00 0.4875672E+00 0.7267221E+00 0.3947498E+01 0.1082305E-01 0.1614558E+00 -0.2010198E+00 -0.3956400E-01
151 1.740578 0.515302 -1.742251 0.4267638E-01 0.1699694E+00 0.6811543E-01 0.2112946E+01 0.2464213E-01 0.4329224E-01 -0.4409213E-01 -0.7998911E-03
153 1.709009 1.702061 -0.522440 0.4019104E-01 0.1582900E+00 0.5819647E-01 0.2052935E+01 0.1957041E-01 0.3992162E-01 -0.4027074E-01 -0.3491282E-03
154 1.779925 -2.845098 -0.620230 0.2075139E+00 0.8058643E+00 0.2375267E+01 0.6219610E+01 0.4110457E-02 0.3431508E+00 -0.4848355E+00 -0.1416847E+00
155 1.959587 -3.007279 0.829328 0.1262277E+00 0.4891860E+00 0.8161322E+00 0.4474353E+01 0.2630371E-01 0.1727306E+00 -0.2231647E+00 -0.5043412E-01
158 1.803035 2.793828 0.580063 0.1459603E+00 0.6159263E+00 0.1207596E+01 0.4526985E+01 0.1108531E-01 0.2188331E+00 -0.2836846E+00 -0.6485152E-01
159 1.993083 2.962037 -0.836314 0.1379654E+00 0.5441529E+00 0.9987265E+00 0.4664904E+01 0.3210841E-01 0.1964597E+00 -0.2568812E+00 -0.6042146E-01
161 1.963729 -0.862086 3.012598 0.1400495E+00 0.5435336E+00 0.1008561E+01 0.4788387E+01 0.5235249E-01 0.1990326E+00 -0.2621819E+00 -0.6314925E-01
162 1.942086 -0.600093 -2.815393 0.1543921E+00 0.5908210E+00 0.1261322E+01 0.5182416E+01 0.1136473E+00 0.2260485E+00 -0.3043918E+00 -0.7834326E-01
164 2.031306 0.839527 -2.993447 0.1502508E+00 0.5893953E+00 0.1201310E+01 0.4964795E+01 0.4477067E-01 0.2201587E+00 -0.2929685E+00 -0.7280984E-01
165 2.933987 -1.998945 0.820550 0.9639837E-01 0.3822783E+00 0.4540053E+00 0.3653280E+01 0.4920769E-03 0.1219035E+00 -0.1482373E+00 -0.2633388E-01
166 2.768375 -1.809472 -0.596005 0.1415392E+00 0.5851093E+00 0.1108383E+01 0.4527278E+01 0.1086942E-01 0.2078912E+00 -0.2695051E+00 -0.6161391E-01
167 3.199671 3.202639 0.094687 0.2459698E+00 0.8897233E+00 0.3240323E+01 0.7478731E+01 0.2013253E-02 0.4255373E+00 -0.6286438E+00 -0.2031065E+00
168 3.177918 0.027159 3.222136 0.2334390E+00 0.8341416E+00 0.2869553E+01 0.7311318E+01 0.3978586E-02 0.3931350E+00 -0.5777347E+00 -0.1845996E+00
169 3.031760 0.861244 -1.967472 0.1390201E+00 0.5630729E+00 0.1042274E+01 0.4565741E+01 0.3168460E-01 0.2009640E+00 -0.2611598E+00 -0.6019579E-01
170 3.156290 -3.221920 -0.105249 0.2394445E+00 0.8850549E+00 0.3108531E+01 0.7188711E+01 0.1137880E-01 0.4126093E+00 -0.6039549E+00 -0.1913456E+00
171 3.001737 1.985825 -0.812913 0.1426722E+00 0.5658127E+00 0.1084200E+01 0.4744305E+01 0.2949077E-01 0.2061516E+00 -0.2708501E+00 -0.6469844E-01
172 -3.010816 1.969083 0.891700 0.1377151E+00 0.5341511E+00 0.9847425E+00 0.4737887E+01 0.3170595E-01 0.1944730E+00 -0.2554082E+00 -0.6093523E-01
173 -2.764175 -0.531899 1.842678 0.1362327E+00 0.5698552E+00 0.1032153E+01 0.4361653E+01 0.9129343E-02 0.1985388E+00 -0.2546138E+00 -0.5607502E-01
174 -0.861528 -3.491300 -1.270687 0.3194889E+00 -0.1665002E+01 0.5734307E+01 -0.6179566E+01 0.2702802E-02 0.1512076E+00 -0.7186658E+00 -0.5674582E+00
175 0.561964 2.803299 1.800801 0.1376848E+00 0.5765577E+00 0.1059538E+01 0.4387805E+01 0.1040647E-01 0.2015022E+00 -0.2588650E+00 -0.5736280E-01
176 0.552767 1.813914 2.758425 0.1498698E+00 0.6286078E+00 0.1265654E+01 0.4635431E+01 0.1313540E-01 0.2261791E+00 -0.2952063E+00 -0.6902719E-01
178 0.809494 -1.996910 2.993681 0.1221351E+00 0.4763477E+00 0.7486540E+00 0.4349336E+01 0.4151078E-01 0.1657161E+00 -0.2123453E+00 -0.4662921E-01
179 2.833628 -0.547908 -1.795990 0.1350604E+00 0.5557389E+00 0.9939635E+00 0.4408485E+01 0.1721523E-01 0.1947051E+00 -0.2504754E+00 -0.5577036E-01
180 2.975455 -0.865921 2.017193 0.1623415E+00 0.6316025E+00 0.1392346E+01 0.5270907E+01 0.6440478E-01 0.2439803E+00 -0.3300600E+00 -0.8607971E-01
181 2.778169 1.810823 0.594791 0.1549528E+00 0.6493895E+00 0.1361263E+01 0.4743586E+01 0.1541307E-01 0.2365830E+00 -0.3108187E+00 -0.7423566E-01
182 3.301618 -0.001751 -3.190546 0.2449587E+00 0.8890374E+00 0.3216423E+01 0.7433291E+01 0.2964224E-02 0.4235260E+00 -0.6247926E+00 -0.2012666E+00
183 1.180335 -1.776533 -2.579621 0.3086955E+00 -0.1549677E+01 0.5273171E+01 -0.6269833E+01 0.3738768E-02 0.1465628E+00 -0.6805448E+00 -0.5339820E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 0.005800 2.269159 0.026665 0.4645053E-02 0.1903471E-01 0.1556329E-03 0.4681496E+00 -0.2861356E+00 0.3543747E-02 -0.2328817E-02 0.1214930E-02
73 -1.125440 -1.114478 1.170303 0.5482983E-02 0.2125788E-01 0.1637171E-03 0.5526558E+00 -0.1449075E+00 0.4032492E-02 -0.2750514E-02 0.1281978E-02
88 -2.335708 -0.020798 -0.001327 0.5211729E-02 0.2125498E-01 0.2199605E-03 0.5079124E+00 -0.4787789E+00 0.3992316E-02 -0.2670887E-02 0.1321429E-02
91 1.083637 1.071029 1.060699 0.4553785E-02 0.1791908E-01 0.1184690E-03 0.4811180E+00 -0.2547925E+00 0.3345730E-02 -0.2211689E-02 0.1134040E-02
94 -0.102148 -2.434265 -0.100738 0.4158190E-02 0.1663461E-01 0.1340273E-03 0.4454250E+00 -0.3038857E+00 0.3081163E-02 -0.2003673E-02 0.1077489E-02
98 -1.151302 1.088467 -1.133999 0.5402839E-02 0.2083978E-01 0.1576597E-03 0.5500769E+00 -0.3272089E+00 0.3950942E-02 -0.2691939E-02 0.1259003E-02
105 0.048726 -0.063984 2.284928 0.4601314E-02 0.1880093E-01 0.1574393E-03 0.4665558E+00 -0.4139296E+00 0.3498975E-02 -0.2297718E-02 0.1201257E-02
122 -0.316912 -0.597080 -2.856445 0.3109950E-02 0.1236597E-01 0.1003668E-03 0.3692389E+00 -0.5444821E+00 0.2251245E-02 -0.1410997E-02 0.8402476E-03
138 0.994725 -1.151505 -1.235732 0.4671517E-02 0.1808422E-01 0.1471569E-03 0.4974430E+00 -0.5140705E+00 0.3388864E-02 -0.2256674E-02 0.1132190E-02
157 1.919281 -1.949755 1.965544 0.1190651E-01 0.5555581E-01 0.1470368E-02 0.7700599E+00 -0.9290421E+00 0.1104186E-01 -0.8194759E-02 0.2847097E-02
163 2.292620 -0.000388 0.033313 0.4412951E-02 0.1804561E-01 0.1439035E-03 0.4533743E+00 -0.3129722E+00 0.3348493E-02 -0.2185585E-02 0.1162908E-02
177 1.961530 1.912698 -1.936657 0.1245675E-01 0.5873142E-01 0.1656314E-02 0.7853870E+00 -0.9548924E+00 0.1171052E-01 -0.8738193E-02 0.2972331E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 112 1 13 2.402406 2.404167 30
2 117 1 24 1.988950 1.989524 26
3 114 1 26 1.887786 1.888455 26
4 178 1 33 1.983314 1.984131 23
5 145 1 39 1.928113 1.928882 25
6 119 1 41 1.726305 1.726323 23
7 143 2 13 1.705243 1.705258 23
8 120 2 14 1.688631 1.688673 22
9 121 2 15 1.713132 1.713154 21
10 123 2 16 1.718650 1.718663 22
11 140 3 15 2.346775 2.348327 30
12 128 3 23 1.910220 1.910648 27
13 131 3 25 1.911787 1.912277 27
14 141 3 34 1.994976 1.995631 26
15 124 3 40 1.953729 1.954362 28
16 134 3 43 1.736074 1.736084 23
17 130 4 16 2.412465 2.414464 31
18 176 4 22 1.914038 1.914468 23
19 175 4 27 1.945943 1.946294 23
20 115 4 35 1.958344 1.958936 27
21 116 4 38 1.911596 1.912189 27
22 136 4 44 1.736664 1.736670 24
23 148 5 13 2.365861 2.367481 28
24 166 5 18 1.936599 1.936985 25
25 154 5 28 1.798446 1.798541 26
26 165 5 29 2.102482 2.103036 27
27 155 5 39 1.993708 1.994319 25
28 170 5 45 1.744400 1.744416 22
29 153 6 15 2.462421 2.464064 29
30 181 6 20 1.900326 1.900755 23
31 158 6 27 1.922900 1.923335 27
32 171 6 31 1.942917 1.943495 23
33 159 6 40 1.957394 1.958038 26
34 167 6 46 1.734418 1.734421 20
35 96 7 16 2.388237 2.389737 30
36 83 7 19 1.816052 1.816358 24
37 99 7 25 1.973573 1.973897 26
38 172 7 32 1.958650 1.959197 23
39 100 7 38 2.024063 2.024626 27
40 87 7 47 1.741963 1.741979 24
41 65 8 14 2.326247 2.328454 30
42 85 8 17 1.932041 1.932559 27
43 63 8 26 2.016150 2.016609 27
44 84 8 30 1.899421 1.900062 28
45 93 8 37 1.934622 1.935982 27
46 62 8 48 1.735430 1.735443 22
47 56 9 14 2.378266 2.380722 30
48 81 9 19 2.213998 2.214585 28
49 110 9 23 1.971536 1.972040 26
50 69 9 30 2.012567 2.013359 27
51 101 9 36 1.740807 1.740849 24
52 77 9 49 1.739181 1.739216 24
53 109 10 16 2.384462 2.386080 30
54 173 10 17 1.951090 1.951462 23
55 103 10 24 1.902584 1.903123 27
56 76 10 32 1.950917 1.951583 27
57 90 10 35 1.938620 1.939232 28
58 75 10 50 1.735960 1.735965 22
59 125 11 13 2.464391 2.466065 31
60 150 11 20 1.987844 1.988476 25
61 149 11 22 1.986549 1.987237 25
62 180 11 29 1.869247 1.869867 23
63 161 11 33 1.927825 1.928519 25
64 168 11 51 1.727373 1.727391 21
65 151 12 15 2.436258 2.437730 28
66 179 12 18 1.955662 1.956125 23
67 162 12 21 1.917404 1.918776 27
68 169 12 31 1.951519 1.952095 23
69 164 12 34 1.923482 1.924098 25
70 182 12 42 1.735971 1.735974 20
71 97 14 21 3.197674 3.244843 35
72 89 14 28 3.061266 3.067084 35
73 72 17 19 3.199401 3.213945 35
74 118 21 36 3.286994 3.291725 35
75 183 21 52 1.005221 1.005316 18
76 132 25 27 3.226085 3.232045 35
77 146 28 52 1.705002 1.710070 24
78 139 28 53 1.880309 1.881217 26
79 174 37 53 0.996414 0.996539 20

Timing

Factor
Cpu 278315.77
System 678.09
Elapsed 280381.87


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