GENERAL INFO

Title: /AsMoW As01Mo04W07O39-0H-iso-201606
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115813
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo4O39W7
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: -7
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 1.06
System 0.05
Elapsed 1.46

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.06
Elapsed 1.46

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.03
Elapsed 1.05

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.19

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -354.8741 eV
Kinetic Energy 408.3281 eV
Coulomb (Steric+OrbInt) Energy -61.5894 eV
XC Energy -381.5892 eV
Solvation -58.3275 eV
Total Bonding Energy -448.0522 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000072977
Orthogonalized Fragments: 0.00040494559529
SCF: 0.00026507310828

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
2.14967974 0.57644986 -0.87565078 2.39169013

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.29958719 0.61957391 2.74300193 21.11018203 8.55010592 2.18940517

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.546313 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.164 41.366 228.869 319.399
Internal Energy (kcal.mol-1): 0.889 0.889 118.459 120.236
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 214.637 220.599
G (kJ.mol-1 // kcal.mol-1) -43123.3 // -10306.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.118621 -0.008640 3.546761
W 0.113926 -0.020111 -3.548304
W 2.555193 -1.832768 1.852197
W 2.590841 1.737843 -1.880355
W -2.558013 1.849263 -1.725370
W -2.534422 -2.057370 1.713667
W -2.559440 1.844124 1.698132
As -0.090995 -0.133106 0.002311
Mo -0.100240 3.632588 0.000028
Mo -2.583906 -2.063048 -1.725248
Mo 2.599289 1.763085 1.905746
Mo 2.551133 -1.844007 -1.853789
O 0.953806 -0.107368 1.365337
O -1.074520 -1.512283 0.008772
O 0.945608 -0.081745 -1.364230
O -0.988287 1.336765 0.000668
O -2.993302 0.073190 1.568174
O 3.082995 -1.559917 0.011390
O -3.023084 0.094656 -1.589388
O 3.052445 1.737404 -0.001155
O 1.403479 -3.102568 -1.484999
O 1.146107 2.952215 1.310850
O -1.161097 -1.287548 -2.908722
O -1.123995 1.336045 2.923546
O -1.128401 1.355221 -2.934363
O -1.143370 -1.306638 2.899266
O 1.148730 2.947608 -1.304446
O 1.456558 -3.155928 1.521826
O 3.442980 0.137704 2.149272
O -3.489906 -2.185210 0.003183
O 3.446334 0.118628 -2.141058
O -3.417204 2.265068 -0.003315
O 1.482159 1.389620 3.476575
O 1.555581 -1.296845 -3.515028
O -1.481396 3.500647 1.349802
O -1.891192 -3.668730 -1.746631
O -1.878203 -3.687910 1.717770
O -1.482924 3.510525 -1.338969
O 1.572956 -1.287562 3.503304
O 1.483899 1.384088 -3.454378
O -0.212045 -0.012697 5.262053
O 3.923466 -2.694714 -2.531682
O -0.208947 -0.006913 -5.265927
O 0.242997 5.340027 0.001880
O 3.963858 -2.631225 2.542073
O 3.740761 2.880834 -2.535592
O -3.741180 2.530207 -2.826016
O -3.902247 -2.230110 2.808985
O -3.941911 -2.231032 -2.817866
O -3.745070 2.504190 2.808277
O 3.740776 2.909246 2.544989

Total CPs

Type CP Number
3,-3 51
3,+1 38
3,-1 76
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.118621 -0.008640 3.546761 0.4361414E+07
2 0.113926 -0.020111 -3.548304 0.4361414E+07
3 2.555193 -1.832768 1.852197 0.4361415E+07
4 2.590841 1.737843 -1.880355 0.4361415E+07
5 -2.558013 1.849263 -1.725370 0.4361414E+07
6 -2.534422 -2.057370 1.713667 0.4361415E+07
7 -2.559440 1.844124 1.698132 0.4361414E+07
8 -0.090995 -0.133106 0.002311 0.4276089E+05
9 -0.100240 3.632588 0.000028 0.1240650E+06
10 -2.583906 -2.063048 -1.725248 0.1240648E+06
11 2.599289 1.763085 1.905746 0.1240650E+06
12 2.551133 -1.844007 -1.853789 0.1240648E+06
13 0.953806 -0.107368 1.365337 0.3190248E+03
14 -1.074520 -1.512283 0.008772 0.3190829E+03
15 0.945608 -0.081745 -1.364230 0.3190287E+03
16 -0.988287 1.336765 0.000668 0.3190173E+03
17 -2.993302 0.073190 1.568174 0.3190003E+03
18 3.082995 -1.559917 0.011390 0.3188811E+03
19 -3.023084 0.094656 -1.589388 0.3190376E+03
20 3.052445 1.737404 -0.001155 0.3189124E+03
21 1.403479 -3.102568 -1.484999 0.3194688E+03
22 1.146107 2.952215 1.310850 0.3190065E+03
23 -1.161097 -1.287548 -2.908722 0.3188931E+03
24 -1.123995 1.336045 2.923546 0.3188606E+03
25 -1.128401 1.355221 -2.934363 0.3188609E+03
26 -1.143370 -1.306638 2.899266 0.3188303E+03
27 1.148730 2.947608 -1.304446 0.3189464E+03
28 1.456558 -3.155928 1.521826 0.3193203E+03
29 3.442980 0.137704 2.149272 0.3191253E+03
30 -3.489906 -2.185210 0.003183 0.3189521E+03
31 3.446334 0.118628 -2.141058 0.3190469E+03
32 -3.417204 2.265068 -0.003315 0.3189313E+03
33 1.482159 1.389620 3.476575 0.3189860E+03
34 1.555581 -1.296845 -3.515028 0.3189782E+03
35 -1.481396 3.500647 1.349802 0.3190133E+03
36 -1.891192 -3.668730 -1.746631 0.3193997E+03
37 -1.878203 -3.687910 1.717770 0.3192579E+03
38 -1.482924 3.510525 -1.338969 0.3190179E+03
39 1.572956 -1.287562 3.503304 0.3189275E+03
40 1.483899 1.384088 -3.454378 0.3189255E+03
41 -0.212045 -0.012697 5.262053 0.3192827E+03
42 3.923466 -2.694714 -2.531682 0.3193555E+03
43 -0.208947 -0.006913 -5.265927 0.3192794E+03
44 0.242997 5.340027 0.001880 0.3193839E+03
45 3.963858 -2.631225 2.542073 0.3192240E+03
46 3.740761 2.880834 -2.535592 0.3192639E+03
47 -3.741180 2.530207 -2.826016 0.3192478E+03
48 -3.902247 -2.230110 2.808985 0.3192272E+03
49 -3.941911 -2.231032 -2.817866 0.3193628E+03
50 -3.745070 2.504190 2.808277 0.3192500E+03
51 3.740776 2.909246 2.544989 0.3193952E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -0.542251 0.738858 1.547350 0.8874172E-02 0.3440502E-01 0.9288939E-03 0.7618528E+00 -0.1425835E+01 0.6826319E-02 -0.5051382E-02 0.1774937E-02
53 -0.232829 -2.652181 1.850508 0.2724358E-02 0.1066067E-01 0.9337123E-04 0.3435071E+00 -0.1409964E+01 0.1929362E-02 -0.1193557E-02 0.7358050E-03
54 -0.599337 -0.853098 1.512833 0.1004235E-01 0.3884354E-01 0.1305344E-02 0.8292518E+00 -0.1548762E+01 0.7816052E-02 -0.5921218E-02 0.1894834E-02
61 -1.073895 2.482490 0.557853 0.2602794E-01 0.1030543E+00 0.1427650E-01 0.1528551E+01 -0.3729164E+01 0.2373921E-01 -0.2171484E-01 0.2024368E-02
62 -1.685320 -0.078876 0.743301 0.1000015E-01 0.3792668E-01 0.1290137E-02 0.8433592E+00 -0.1603905E+01 0.7653856E-02 -0.5826041E-02 0.1827814E-02
63 -0.275141 -2.624076 -1.848395 0.2718460E-02 0.1084454E-01 0.9369907E-04 0.3364653E+00 -0.1368729E+01 0.1959458E-02 -0.1207780E-02 0.7516780E-03
65 -2.250361 -1.837799 -0.211667 0.3017936E-01 0.1240198E+00 0.2082896E-01 0.1625444E+01 -0.3721774E+01 0.2906944E-01 -0.2713393E-01 0.1935516E-02
67 -1.740131 0.004097 2.427406 0.1174429E-01 0.5760972E-01 0.2245124E-02 0.7258191E+00 -0.1278105E+01 0.1134388E-01 -0.8285329E-02 0.3058550E-02
73 -0.547681 0.761107 -1.551502 0.8756070E-02 0.3405081E-01 0.8976893E-03 0.7527794E+00 -0.1411477E+01 0.6743167E-02 -0.4973631E-02 0.1769537E-02
76 -0.267405 -2.718666 1.267017 0.2716915E-02 0.1066723E-01 0.8477464E-04 0.3417342E+00 -0.1298452E+01 0.1929761E-02 -0.1192715E-02 0.7370457E-03
79 -1.760225 0.018869 -2.438996 0.1161684E-01 0.5675410E-01 0.2203398E-02 0.7234848E+00 -0.1290728E+01 0.1116988E-01 -0.8151235E-02 0.3018644E-02
80 -2.186906 1.754567 -0.051592 0.2785018E-01 0.1091489E+00 0.1675716E-01 0.1615500E+01 -0.4755778E+01 0.2553857E-01 -0.2378992E-01 0.1748656E-02
82 -1.710099 -0.097249 -0.750123 0.9291201E-02 0.3502231E-01 0.1108331E-02 0.8079567E+00 -0.1616308E+01 0.7016074E-02 -0.5276569E-02 0.1739505E-02
93 -0.323272 -2.734860 -1.246624 0.2773471E-02 0.1111946E-01 0.9090621E-04 0.3392882E+00 -0.1311610E+01 0.2010439E-02 -0.1241013E-02 0.7694257E-03
94 -0.627301 -0.851504 -1.504147 0.9593079E-02 0.3673627E-01 0.1196634E-02 0.8124217E+00 -0.1585616E+01 0.7366267E-02 -0.5548467E-02 0.1817800E-02
95 -1.095514 2.471983 -0.570983 0.2586096E-01 0.1028147E+00 0.1461450E-01 0.1515766E+01 -0.4512558E+01 0.2362925E-01 -0.2155482E-01 0.2074433E-02
96 -0.179820 2.237800 1.940360 0.5752721E-02 0.2405660E-01 0.6232500E-03 0.5290553E+00 -0.2279646E+01 0.4539737E-02 -0.3065323E-02 0.1474414E-02
99 2.044031 0.009732 -2.825760 0.1183197E-01 0.5525429E-01 0.1752988E-02 0.7662001E+00 -0.1120138E+01 0.1097304E-01 -0.8132511E-02 0.2840531E-02
100 1.677926 -0.779438 -0.014845 0.8476714E-02 0.3417126E-01 0.8886183E-03 0.7106648E+00 -0.1394899E+01 0.6707055E-02 -0.4871297E-02 0.1835758E-02
103 0.530497 1.496430 0.851050 0.7163348E-02 0.2798690E-01 0.6103414E-03 0.6554182E+00 -0.1419687E+01 0.5428779E-02 -0.3860835E-02 0.1567945E-02
107 -0.185423 2.248386 -1.938380 0.5738372E-02 0.2408827E-01 0.6189824E-03 0.5261650E+00 -0.2212134E+01 0.4542812E-02 -0.3063556E-02 0.1479256E-02
113 -1.997194 2.900633 0.000059 0.1244806E-01 0.5863601E-01 0.1960409E-02 0.7857507E+00 -0.1122909E+01 0.1169239E-01 -0.8725774E-02 0.2966614E-02
119 0.186260 1.986448 2.199794 0.5787218E-02 0.2402097E-01 0.6513355E-03 0.5351460E+00 -0.2671242E+01 0.4539109E-02 -0.3072975E-02 0.1466134E-02
124 1.699131 0.733769 0.017802 0.6506687E-02 0.2521761E-01 0.4838649E-03 0.6196919E+00 -0.1393784E+01 0.4854066E-02 -0.3403730E-02 0.1450336E-02
125 0.510633 1.510383 -0.836153 0.7440277E-02 0.2928099E-01 0.6577778E-03 0.6673330E+00 -0.1403782E+01 0.5694339E-02 -0.4068430E-02 0.1625909E-02
127 1.371076 0.753458 -2.245422 0.2595673E-01 0.9949313E-01 0.1296865E-01 0.1576051E+01 -0.3200001E+01 0.2311578E-01 -0.2135828E-01 0.1757502E-02
128 0.161631 2.005424 -2.186396 0.5813336E-02 0.2398003E-01 0.6735440E-03 0.5400980E+00 -0.3276553E+01 0.4536320E-02 -0.3077633E-02 0.1458687E-02
129 3.013550 0.081469 -0.179338 0.5082261E-02 0.2050108E-01 0.5094854E-03 0.5049689E+00 -0.4432967E+01 0.3848197E-02 -0.2571124E-02 0.1277073E-02
136 1.745666 -2.785684 0.009199 0.7220677E-02 0.3272242E-01 0.1064316E-02 0.5680644E+00 -0.1834939E+01 0.6228255E-02 -0.4275905E-02 0.1952350E-02
141 2.190586 -0.286923 -1.731780 0.2316310E-01 0.8841009E-01 0.9454808E-02 0.1467031E+01 -0.2471203E+01 0.2013920E-01 -0.1817587E-01 0.1963328E-02
144 1.433851 0.778635 2.208736 0.2356883E-01 0.9035594E-01 0.9648464E-02 0.1477587E+01 -0.2368004E+01 0.2062219E-01 -0.1865539E-01 0.1966797E-02
147 1.401848 -0.828615 2.282199 0.2984395E-01 0.1183812E+00 0.1908661E-01 0.1671440E+01 -0.3708994E+01 0.2797467E-01 -0.2635403E-01 0.1620639E-02
148 1.442609 -0.860529 -2.243547 0.2747185E-01 0.1082418E+00 0.1431302E-01 0.1592324E+01 -0.2498046E+01 0.2522179E-01 -0.2338314E-01 0.1838649E-02
150 2.190832 -0.139353 1.733230 0.2384667E-01 0.9466586E-01 0.1276718E-01 0.1438134E+01 -0.6060426E+01 0.2145023E-01 -0.1923401E-01 0.2216229E-02
151 2.055577 0.039948 2.842847 0.1186932E-01 0.5568926E-01 0.1792128E-02 0.7642199E+00 -0.1133348E+01 0.1105483E-01 -0.8187342E-02 0.2867487E-02
159 3.015421 0.086207 0.235388 0.5045604E-02 0.2056659E-01 0.4777148E-03 0.4973241E+00 -0.2720538E+01 0.3853942E-02 -0.2566237E-02 0.1287705E-02
168 1.766321 2.522476 0.009189 0.1224354E-01 0.6137437E-01 0.2505247E-02 0.7302494E+00 -0.1246651E+01 0.1209650E-01 -0.8849414E-02 0.3247089E-02
173 -2.987999 -0.438549 -0.015658 0.5618725E-02 0.2307402E-01 0.4022743E-03 0.5303383E+00 -0.1342578E+01 0.4355546E-02 -0.2942587E-02 0.1412958E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -3.273431 -2.149560 2.303861 0.2293236E+00 0.8556145E+00 0.2859130E+01 0.6919630E+01 0.2206114E-01 0.3892914E+00 -0.5646792E+00 -0.1753878E+00
56 -2.761450 -0.935166 1.632965 0.7646542E-01 0.3212219E+00 0.2884375E+00 0.2955175E+01 0.5368597E-02 0.9308977E-01 -0.1058741E+00 -0.1278429E-01
57 -3.309537 -2.151394 -2.307912 0.2194865E+00 0.8078970E+00 0.2570479E+01 0.6811929E+01 0.1903718E-01 0.3639552E+00 -0.5259362E+00 -0.1619810E+00
58 -1.797270 -1.744672 -0.843270 0.4769332E-01 0.1948861E+00 0.9617245E-01 0.2217830E+01 0.2744717E-01 0.5049036E-01 -0.5225919E-01 -0.1768836E-02
59 -3.041456 -2.119348 -0.804718 0.1312326E+00 0.4934938E+00 0.8561095E+00 0.4732252E+01 0.5218071E-01 0.1795547E+00 -0.2357359E+00 -0.5618123E-01
64 -2.798566 -0.932366 -1.649970 0.6884441E-01 0.2921134E+00 0.2313078E+00 0.2727991E+01 0.4709236E-02 0.8188900E-01 -0.9074966E-01 -0.8860659E-02
66 -3.023722 -2.117779 0.797740 0.1362622E+00 0.5188731E+00 0.9510500E+00 0.4791934E+01 0.4441763E-01 0.1900791E+00 -0.2504399E+00 -0.6036081E-01
69 -3.196945 2.217250 -2.318933 0.2335953E+00 0.8632662E+00 0.2946295E+01 0.7072538E+01 0.8314533E-02 0.3982728E+00 -0.5807291E+00 -0.1824563E+00
70 -2.996726 2.063582 -0.803938 0.1341995E+00 0.5244360E+00 0.9337444E+00 0.4622094E+01 0.3674263E-01 0.1884057E+00 -0.2457024E+00 -0.5729669E-01
71 -2.777641 0.890270 1.626106 0.1885524E+00 0.7718607E+00 0.2026876E+01 0.5535129E+01 0.2024848E-01 0.3066580E+00 -0.4203507E+00 -0.1136928E+00
72 -2.794010 0.903607 -1.649653 0.1927921E+00 0.7841155E+00 0.2114680E+01 0.5654338E+01 0.1967819E-01 0.3154215E+00 -0.4348142E+00 -0.1193926E+00
74 -1.978201 2.716539 -1.508874 0.1194354E+00 0.4747758E+00 0.7299619E+00 0.4204162E+01 0.2162660E-01 0.1622974E+00 -0.2059009E+00 -0.4360346E-01
75 -2.211102 -2.919033 -1.735998 0.2202444E+00 0.8414198E+00 0.2657439E+01 0.6578224E+01 0.1357148E-01 0.3708637E+00 -0.5313724E+00 -0.1605087E+00
77 -2.178511 -2.936486 1.715203 0.2307926E+00 0.8880307E+00 0.2960469E+01 0.6738371E+01 0.1321125E-01 0.3973335E+00 -0.5726593E+00 -0.1753258E+00
78 -0.829771 3.540757 0.708037 0.1377524E+00 0.5355867E+00 0.9700053E+00 0.4727324E+01 0.4982003E-01 0.1947599E+00 -0.2556232E+00 -0.6086327E-01
84 -1.834394 -1.643391 -2.334025 0.1115502E+00 0.4577794E+00 0.6483293E+00 0.3891117E+01 0.1482882E-01 0.1505163E+00 -0.1865878E+00 -0.3607145E-01
85 -1.767758 -1.740153 0.843113 0.5696385E-01 0.2288243E+00 0.1399700E+00 0.2539666E+01 0.1548228E-01 0.6235143E-01 -0.6749679E-01 -0.5145359E-02
86 -1.795021 -1.647514 2.330608 0.1273405E+00 0.5284513E+00 0.8871537E+00 0.4202935E+01 0.1376637E-01 0.1806188E+00 -0.2291248E+00 -0.4850599E-01
87 -1.792562 1.565043 2.338451 0.1352120E+00 0.5612125E+00 0.1009034E+01 0.4373656E+01 0.8520026E-02 0.1958083E+00 -0.2513135E+00 -0.5550521E-01
88 -1.793467 1.576467 -2.357972 0.1416710E+00 0.5870057E+00 0.1114708E+01 0.4519662E+01 0.1063504E-01 0.2083788E+00 -0.2700061E+00 -0.6162734E-01
89 -1.739279 1.562054 -0.843776 0.4788018E-01 0.1907880E+00 0.9036199E-01 0.2280281E+01 0.1826028E-01 0.4992509E-01 -0.5215319E-01 -0.2228096E-02
90 -1.738942 1.559367 0.830994 0.5027703E-01 0.2017284E+00 0.1023186E+00 0.2339532E+01 0.1896346E-01 0.5328597E-01 -0.5613986E-01 -0.2853883E-02
97 0.036930 2.090122 -2.094855 0.5833959E-02 0.2351221E-01 0.7791238E-03 0.5541048E+00 0.2848738E+01 0.4461545E-02 -0.3045037E-02 0.1416508E-02
98 -0.205934 -3.371737 1.611168 0.3539412E-02 0.1319849E-01 0.3104765E-03 0.4291812E+00 0.1945501E+00 0.2435772E-02 -0.1571920E-02 0.8638518E-03
102 -0.567819 -0.686376 -3.193024 0.1513042E+00 0.6398070E+00 0.1295615E+01 0.4627171E+01 0.2136682E-01 0.2299885E+00 -0.3000253E+00 -0.7003677E-01
104 -0.570882 -0.796338 0.006236 0.1877348E+00 0.5015768E+00 0.1338096E+01 0.8456360E+01 0.2669459E-01 0.2603259E+00 -0.3952576E+00 -0.1349317E+00
106 -0.555058 -0.690714 3.188262 0.1456436E+00 0.6192201E+00 0.1201778E+01 0.4486633E+01 0.1855755E-01 0.2189622E+00 -0.2831194E+00 -0.6415721E-01
108 -0.239850 -3.341053 -1.603717 0.3589890E-02 0.1366048E-01 0.3339256E-03 0.4245698E+00 0.1766235E+00 0.2518406E-02 -0.1621692E-02 0.8967139E-03
109 -0.547631 0.701808 -3.206941 0.1361114E+00 0.5669245E+00 0.1020453E+01 0.4377694E+01 0.6910812E-02 0.1978967E+00 -0.2540622E+00 -0.5616555E-01
110 -0.525460 0.572876 0.002151 0.1765130E+00 0.4540659E+00 0.1140800E+01 0.8429249E+01 0.2222202E-02 0.2351541E+00 -0.3567917E+00 -0.1216376E+00
111 -0.544247 0.697391 3.199875 0.1425115E+00 0.5945157E+00 0.1128263E+01 0.4506781E+01 0.8367762E-02 0.2107256E+00 -0.2728223E+00 -0.6209669E-01
112 -0.831073 3.546176 -0.702765 0.1400923E+00 0.5463662E+00 0.1009198E+01 0.4765991E+01 0.5131100E-01 0.1995600E+00 -0.2625285E+00 -0.6296850E-01
114 -1.977235 2.709318 1.502130 0.1222724E+00 0.4849339E+00 0.7670482E+00 0.4280338E+01 0.2496579E-01 0.1673090E+00 -0.2133846E+00 -0.4607554E-01
116 -0.537550 2.440414 0.000446 0.3779577E-01 0.1572139E+00 0.5547702E-01 0.1865781E+01 0.1457889E-01 0.3842428E-01 -0.3754506E-01 0.8792111E-03
118 0.022806 2.094203 2.080430 0.5831872E-02 0.2345175E-01 0.7855171E-03 0.5552022E+00 0.2309665E+01 0.4451145E-02 -0.3039351E-02 0.1411793E-02
120 0.409345 -0.122205 0.659850 0.1784054E+00 0.4641329E+00 0.1185585E+01 0.8394295E+01 0.6072133E-02 0.2396917E+00 -0.3633501E+00 -0.1236585E+00
121 -0.058774 -0.011021 4.473128 0.2376173E+00 0.8851628E+00 0.3079020E+01 0.7096652E+01 0.1467359E-02 0.4092643E+00 -0.5972379E+00 -0.1879736E+00
122 -0.059285 -0.013054 -4.475856 0.2370690E+00 0.8831566E+00 0.3064433E+01 0.7085439E+01 0.2009662E-02 0.4079241E+00 -0.5950591E+00 -0.1871350E+00
123 0.082288 4.544245 0.001062 0.2249254E+00 0.8078537E+00 0.2655747E+01 0.7095959E+01 0.5959932E-03 0.3734963E+00 -0.5450292E+00 -0.1715329E+00
126 1.718795 -0.954385 1.577119 0.4592701E-01 0.1800751E+00 0.8132998E-01 0.2253927E+01 0.2741537E-01 0.4692402E-01 -0.4882927E-01 -0.1905246E-02
130 0.892534 -0.685470 3.502828 0.1451444E+00 0.5740598E+00 0.1114727E+01 0.4811973E+01 0.6395934E-01 0.2107750E+00 -0.2780350E+00 -0.6726003E-01
131 0.559605 3.254991 -0.678904 0.1351670E+00 0.5614165E+00 0.9914468E+00 0.4369642E+01 0.1770237E-01 0.1957856E+00 -0.2512171E+00 -0.5543151E-01
132 1.734712 0.809054 -1.595585 0.3613388E-01 0.1404803E+00 0.4423872E-01 0.1937264E+01 0.3645535E-01 0.3475286E-01 -0.3438564E-01 0.3672181E-03
133 0.557936 3.256613 0.682480 0.1351521E+00 0.5581370E+00 0.9856146E+00 0.4394507E+01 0.1671810E-01 0.1952202E+00 -0.2509062E+00 -0.5568596E-01
135 0.882238 -0.695950 -3.510449 0.1494452E+00 0.5890651E+00 0.1185590E+01 0.4923264E+01 0.6633040E-01 0.2190160E+00 -0.2907656E+00 -0.7174969E-01
137 0.516702 -0.051976 -2.404179 0.5409023E-01 0.2176346E+00 0.1221592E+00 0.2449532E+01 0.1302106E-01 0.5848507E-01 -0.6256148E-01 -0.4076408E-02
138 0.405286 -0.109378 -0.657149 0.1790655E+00 0.4666342E+00 0.1198473E+01 0.8400845E+01 0.1296520E-02 0.2411108E+00 -0.3655630E+00 -0.1244522E+00
139 0.523504 -0.059231 2.404164 0.5418769E-01 0.2175574E+00 0.1222608E+00 0.2457765E+01 0.1478548E-01 0.5853893E-01 -0.6268853E-01 -0.4149592E-02
142 1.493139 -3.053976 0.012399 0.7594582E-02 0.3117682E-01 0.1678511E-02 0.6485664E+00 0.4859984E+00 0.6038647E-02 -0.4283088E-02 0.1755559E-02
143 3.006205 -0.791237 2.000862 0.7930249E-01 0.3180016E+00 0.2960829E+00 0.3171967E+01 0.3868711E-02 0.9502903E-01 -0.1105577E+00 -0.1552864E-01
145 0.844040 0.729694 3.489325 0.1391481E+00 0.5450821E+00 0.1011044E+01 0.4723677E+01 0.4218058E-01 0.1981300E+00 -0.2599895E+00 -0.6185949E-01
146 0.841717 0.721327 -3.477807 0.1357216E+00 0.5316154E+00 0.9560215E+00 0.4646194E+01 0.3852238E-01 0.1915187E+00 -0.2501336E+00 -0.5861488E-01
149 1.716210 -0.948986 -1.580248 0.4086381E-01 0.1651819E+00 0.6569400E-01 0.2022470E+01 0.2587863E-01 0.4145012E-01 -0.4160478E-01 -0.1546513E-03
152 3.012627 0.084689 -0.037180 0.5090028E-02 0.2022732E-01 0.5623900E-03 0.5131074E+00 0.4480994E+01 0.3803670E-02 -0.2550509E-02 0.1253161E-02
153 2.027706 -1.528970 2.714524 0.1253998E+00 0.4803354E+00 0.7944842E+00 0.4507092E+01 0.2664106E-01 0.1702607E+00 -0.2204376E+00 -0.5017687E-01
154 1.935482 -2.514297 -1.656914 0.2243570E+00 0.8541581E+00 0.2762700E+01 0.6683042E+01 0.1902001E-01 0.3802086E+00 -0.5468777E+00 -0.1666691E+00
155 1.960501 -2.546682 1.674501 0.2350655E+00 0.9015945E+00 0.3080717E+01 0.6843055E+01 0.1148930E-01 0.4073349E+00 -0.5892713E+00 -0.1819363E+00
156 1.749113 0.807565 1.616098 0.3120739E-01 0.1272650E+00 0.3392465E-01 0.1674942E+01 0.5930565E-01 0.3009257E-01 -0.2836889E-01 0.1723686E-02
157 1.991114 1.539160 -2.703414 0.1381285E+00 0.5404438E+00 0.9948906E+00 0.4706176E+01 0.3259007E-01 0.1960500E+00 -0.2569890E+00 -0.6093900E-01
158 1.997751 1.553712 2.719113 0.1280294E+00 0.4975973E+00 0.8271910E+00 0.4503857E+01 0.4240727E-01 0.1763124E+00 -0.2282254E+00 -0.5191302E-01
160 3.002503 -0.810089 -1.996318 0.7636689E-01 0.3094388E+00 0.2747523E+00 0.3061119E+01 0.5018425E-02 0.9104101E-01 -0.1047223E+00 -0.1368131E-01
161 2.813405 -1.694805 -0.867041 0.1259551E+00 0.5092685E+00 0.8316521E+00 0.4282450E+01 0.8986998E-02 0.1757496E+00 -0.2241821E+00 -0.4843250E-01
162 2.819542 -1.688454 0.869067 0.1427560E+00 0.5794695E+00 0.1110858E+01 0.4637030E+01 0.8481066E-02 0.2085373E+00 -0.2722072E+00 -0.6366994E-01
163 3.212363 2.355038 -2.234934 0.2367715E+00 0.8570968E+00 0.2990405E+01 0.7285605E+01 0.6451428E-02 0.4030356E+00 -0.5917971E+00 -0.1887614E+00
164 3.209062 2.374994 2.247698 0.2263884E+00 0.8036601E+00 0.2671068E+01 0.7210482E+01 0.6379484E-02 0.3753924E+00 -0.5498697E+00 -0.1744774E+00
165 3.315822 -2.263420 2.225361 0.2298243E+00 0.8460493E+00 0.2841854E+01 0.7023345E+01 0.1769707E-01 0.3885956E+00 -0.5656788E+00 -0.1770832E+00
166 3.283927 -2.297602 -2.216580 0.2194982E+00 0.7996354E+00 0.2549097E+01 0.6882918E+01 0.1654460E-01 0.3625986E+00 -0.5252884E+00 -0.1626898E+00
167 3.035135 0.863043 -2.013990 0.1820942E+00 0.7102881E+00 0.1806492E+01 0.5675520E+01 0.4760123E-01 0.2863503E+00 -0.3951285E+00 -0.1087782E+00
169 2.818796 1.736121 -0.876999 0.1418169E+00 0.5903387E+00 0.1118146E+01 0.4501859E+01 0.1643989E-01 0.2091240E+00 -0.2706634E+00 -0.6153935E-01
170 2.819005 1.747554 0.897621 0.1253503E+00 0.5210263E+00 0.8408451E+00 0.4152367E+01 0.1669531E-01 0.1769832E+00 -0.2237099E+00 -0.4672665E-01
171 3.030678 0.891173 2.027642 0.1716622E+00 0.6670957E+00 0.1568414E+01 0.5477087E+01 0.5863880E-01 0.2634219E+00 -0.3600698E+00 -0.9664792E-01
172 -3.199562 2.200867 2.296765 0.2337493E+00 0.8670116E+00 0.2958498E+01 0.7049724E+01 0.8074178E-02 0.3991766E+00 -0.5816003E+00 -0.1824237E+00
174 -2.998396 2.061241 0.786411 0.1402032E+00 0.5482956E+00 0.1028470E+01 0.4755489E+01 0.4320843E-01 0.2000248E+00 -0.2629758E+00 -0.6295093E-01
175 2.019669 -1.539489 -2.713794 0.1142693E+00 0.4317453E+00 0.6332759E+00 0.4294717E+01 0.3013340E-01 0.1492169E+00 -0.1904974E+00 -0.4128055E-01
176 1.820512 2.368897 -1.562399 0.1305795E+00 0.5507863E+00 0.9434307E+00 0.4204894E+01 0.1091103E-01 0.1882976E+00 -0.2388987E+00 -0.5060106E-01
177 1.828459 2.376632 1.578022 0.1229819E+00 0.5157840E+00 0.8111702E+00 0.4063318E+01 0.1016425E-01 0.1732888E+00 -0.2176316E+00 -0.4434277E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -2.343954 -0.148422 -0.020936 0.5242177E-02 0.2129440E-01 0.2255872E-03 0.5119182E+00 -0.7960627E+00 0.4003274E-02 -0.2682949E-02 0.1320325E-02
68 0.031485 1.593139 -1.590202 0.4571335E-02 0.1877152E-01 0.1493944E-03 0.4622237E+00 -0.2968991E+00 0.3490113E-02 -0.2287347E-02 0.1202767E-02
81 -1.139454 -0.006944 1.584719 0.5653398E-02 0.2200363E-01 0.1742701E-03 0.5618687E+00 -0.3128143E+00 0.4182403E-02 -0.2863898E-02 0.1318504E-02
83 -1.163456 -0.009819 -1.574660 0.5454917E-02 0.2106512E-01 0.1626210E-03 0.5529631E+00 -0.3939182E+00 0.3996197E-02 -0.2726113E-02 0.1270084E-02
91 -1.882807 2.727956 -0.001793 0.1233646E-01 0.5706096E-01 0.1377637E-02 0.7954113E+00 -0.8006952E+00 0.1140128E-01 -0.8537324E-02 0.2863958E-02
92 -0.291728 -2.489835 -1.571159 0.2659242E-02 0.1072884E-01 0.7081177E-04 0.3278363E+00 -0.1482754E+00 0.1934693E-02 -0.1187178E-02 0.7475154E-03
101 1.953501 0.032101 2.686124 0.1178857E-01 0.5469383E-01 0.1314474E-02 0.7693249E+00 -0.7905694E+00 0.1086886E-01 -0.8064263E-02 0.2804597E-02
105 1.108446 1.486649 0.021320 0.4123006E-02 0.1615080E-01 0.9668384E-04 0.4523165E+00 -0.9872381E-01 0.2996186E-02 -0.1954673E-02 0.1041514E-02
115 2.315089 0.077116 0.005965 0.4050879E-02 0.1657527E-01 0.1189779E-03 0.4279582E+00 -0.2920747E+00 0.3058108E-02 -0.1972399E-02 0.1085709E-02
117 0.058075 1.571497 1.588652 0.4527165E-02 0.1851038E-01 0.1443550E-03 0.4612202E+00 -0.3027721E+00 0.3440787E-02 -0.2253979E-02 0.1186808E-02
134 -0.239616 -2.507710 1.541975 0.2650585E-02 0.1047915E-01 0.7051272E-04 0.3338286E+00 -0.2355048E+00 0.1892285E-02 -0.1164782E-02 0.7275024E-03
140 1.959046 -0.000555 -2.695337 0.1178547E-01 0.5453291E-01 0.1359810E-02 0.7712571E+00 -0.8243666E+00 0.1084127E-01 -0.8049318E-02 0.2791955E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 139 1 13 2.337925 2.339530 32
2 111 1 24 1.934082 1.934569 27
3 106 1 26 1.922673 1.923110 28
4 145 1 33 1.954301 1.954883 28
5 130 1 39 1.937167 1.937792 29
6 121 1 41 1.746878 1.746888 24
7 120 2 13 1.717589 1.717620 22
8 104 2 14 1.693958 1.694012 25
9 138 2 15 1.715989 1.716027 23
10 110 2 16 1.722108 1.722127 22
11 137 3 15 2.337877 2.339518 30
12 102 3 23 1.908178 1.908655 27
13 109 3 25 1.952392 1.952848 26
14 135 3 34 1.926014 1.926611 28
15 146 3 40 1.964033 1.964629 27
16 122 3 43 1.747755 1.747765 23
17 116 4 16 2.461592 2.463472 31
18 133 4 22 1.932497 1.933090 28
19 131 4 27 1.931522 1.932078 28
20 78 4 35 1.935689 1.936385 24
21 112 4 38 1.928633 1.929319 27
22 123 4 44 1.741597 1.741616 24
23 126 5 13 2.403846 2.405721 32
24 162 5 18 1.934320 1.934813 24
25 155 5 28 1.751256 1.751283 24
26 143 5 29 2.181555 2.182080 28
27 153 5 39 1.997046 1.997641 26
28 165 5 45 1.760057 1.760081 23
29 132 6 15 2.506806 2.508407 31
30 169 6 20 1.935063 1.935551 25
31 176 6 27 1.968473 1.968936 25
32 167 6 31 1.849782 1.850151 23
33 157 6 40 1.956530 1.957108 27
34 163 6 46 1.748737 1.748748 23
35 89 7 16 2.388703 2.390277 30
36 72 7 19 1.820283 1.820623 23
37 88 7 25 1.936371 1.936739 26
38 70 7 32 1.968902 1.969440 25
39 74 7 38 2.016163 2.016740 25
40 69 7 47 1.753565 1.753579 23
41 85 8 14 2.309783 2.312142 31
42 56 8 17 2.184268 2.184633 26
43 86 8 26 1.975922 1.976318 27
44 66 8 30 1.963428 1.964044 25
45 77 8 37 1.757641 1.757657 23
46 55 8 48 1.760825 1.760847 23
47 58 9 14 2.363982 2.366442 27
48 64 9 19 2.206133 2.206703 26
49 84 9 23 2.006588 2.007188 26
50 59 9 30 1.955309 1.956084 25
51 75 9 36 1.748864 1.748917 23
52 57 9 49 1.751060 1.751101 23
53 90 10 16 2.367977 2.369466 31
54 71 10 17 1.827931 1.828246 23
55 87 10 24 1.954555 1.954899 28
56 174 10 32 1.951377 1.951907 24
57 114 10 35 2.006883 2.007452 29
58 172 10 50 1.753234 1.753248 23
59 156 11 13 2.549167 2.550624 35
60 170 11 20 1.960174 1.960759 24
61 177 11 22 1.969688 1.970445 25
62 171 11 29 1.847425 1.847983 22
63 158 11 33 1.963405 1.964119 28
64 164 11 51 1.739342 1.739361 23
65 149 12 15 2.433711 2.435386 31
66 161 12 18 1.960224 1.960798 25
67 154 12 21 1.742725 1.742813 24
68 160 12 31 2.176199 2.176936 25
69 175 12 34 2.012517 2.013283 24
70 166 12 42 1.751153 1.751193 22
71 152 18 20 3.297486 3.301327 35
72 142 21 28 3.007767 3.017041 35
73 108 21 36 3.353185 3.355694 37
74 118 22 24 3.219651 3.222869 35
75 97 25 27 3.221437 3.225410 35
76 98 28 37 3.382607 3.385460 37

Timing

Factor
Cpu 209759.69
System 388.18
Elapsed 211254.77


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