GENERAL INFO

Title: /AsMoW As01Mo04W05O31-0H-iso-204961
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115785
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo4O31W5
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 1.47
System 0.07
Elapsed 2.85

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.59
System 0.05
Elapsed 1.96

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.08
Elapsed 3.09

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.36

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -284.9419 eV
Kinetic Energy 323.2509 eV
Coulomb (Steric+OrbInt) Energy -91.8328 eV
XC Energy -282.0607 eV
Solvation -11.5294 eV
Total Bonding Energy -347.1139 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060418
Orthogonalized Fragments: 0.00045229800301
SCF: 0.00025444444154

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
1.62384266 -3.05445970 -11.12257833 11.64810447

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.32662111 -4.78034466 -2.96690489 -10.87017661 -1.57935288 23.19679773

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.832916 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.467 40.376 193.422 282.264
Internal Energy (kcal.mol-1): 0.889 0.889 95.474 97.251
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 170.359 176.320
G (kJ.mol-1 // kcal.mol-1) -33434.1 // -7990.9

QTAIM

Geometry in the CP search

Atom x y z
Mo -0.852952 -3.575449 0.515357
Mo -2.152252 0.239345 3.008130
Mo 2.311804 -2.498600 -0.360948
Mo 0.882196 -2.010551 3.014155
O 3.657377 -3.566674 -0.156968
O 1.765333 2.303968 4.545838
O -3.604779 3.945443 0.283815
O 0.473324 -1.515490 0.527427
O 0.071250 -0.042531 -1.897371
O 1.096413 1.150066 0.520178
O -1.525373 0.382605 0.472616
O -3.004815 -0.783780 -2.005151
O 3.111397 -0.708206 0.012178
O 1.101175 -2.691250 4.582523
O 1.501739 -0.269728 3.189252
O -2.887618 0.379793 4.560125
O -1.002133 -1.177159 3.181933
O 0.832891 2.988581 -1.961865
O -2.200500 -2.328106 0.106399
O -0.926868 3.105389 0.111904
O 1.250637 5.026555 -0.188527
O -0.514754 1.445421 3.163706
O 2.205946 -2.290722 -2.069382
O 2.167688 -2.748071 2.010314
O 5.210693 1.141970 0.295031
O 3.244795 1.351046 2.256198
O -3.758266 1.222616 -0.306861
O -0.439865 -3.521725 2.273056
O 2.945900 2.665864 -0.291374
O -3.433889 -0.483796 1.949693
O -4.946902 -1.409446 -0.185836
O -2.821567 2.155849 2.256165
O 0.785562 -3.863336 -0.330090
O 1.284221 3.229255 1.947749
O -1.651562 -5.086019 0.308976
W 1.007820 3.304421 -0.258943
W 1.298107 1.724805 2.983163
W -2.664152 2.510400 0.498990
W -3.336081 -0.755796 -0.297898
W 3.494104 1.064388 0.482992
As 0.024153 -0.011242 -0.259248

Total CPs

Type CP Number
3,-3 41
3,+1 21
3,-1 58
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 -0.852952 -3.575449 0.515357 0.1240651E+06
2 -2.152252 0.239345 3.008130 0.1240647E+06
3 2.311804 -2.498600 -0.360948 0.1240644E+06
4 0.882196 -2.010551 3.014155 0.1240647E+06
5 3.657377 -3.566674 -0.156968 0.3195002E+03
6 1.765333 2.303968 4.545838 0.3193670E+03
7 -3.604779 3.945443 0.283815 0.3193803E+03
8 0.473324 -1.515490 0.527427 0.3190479E+03
9 0.071250 -0.042531 -1.897371 0.3193831E+03
10 1.096413 1.150066 0.520178 0.3190061E+03
11 -1.525373 0.382605 0.472616 0.3190155E+03
12 -3.004815 -0.783780 -2.005151 0.3193681E+03
13 3.111397 -0.708206 0.012178 0.3188322E+03
14 1.101175 -2.691250 4.582523 0.3195000E+03
15 1.501739 -0.269728 3.189252 0.3189632E+03
16 -2.887618 0.379793 4.560125 0.3194984E+03
17 -1.002133 -1.177159 3.181933 0.3190486E+03
18 0.832891 2.988581 -1.961865 0.3193649E+03
19 -2.200500 -2.328106 0.106399 0.3188482E+03
20 -0.926868 3.105389 0.111904 0.3187676E+03
21 1.250637 5.026555 -0.188527 0.3193365E+03
22 -0.514754 1.445421 3.163706 0.3189374E+03
23 2.205946 -2.290722 -2.069382 0.3195381E+03
24 2.167688 -2.748071 2.010314 0.3192887E+03
25 5.210693 1.141970 0.295031 0.3193845E+03
26 3.244795 1.351046 2.256198 0.3190649E+03
27 -3.758266 1.222616 -0.306861 0.3189653E+03
28 -0.439865 -3.521725 2.273056 0.3191994E+03
29 2.945900 2.665864 -0.291374 0.3189784E+03
30 -3.433889 -0.483796 1.949693 0.3191966E+03
31 -4.946902 -1.409446 -0.185836 0.3193359E+03
32 -2.821567 2.155849 2.256165 0.3191231E+03
33 0.785562 -3.863336 -0.330090 0.3191036E+03
34 1.284221 3.229255 1.947749 0.3190677E+03
35 -1.651562 -5.086019 0.308976 0.3195206E+03
36 1.007820 3.304421 -0.258943 0.4361414E+07
37 1.298107 1.724805 2.983163 0.4361414E+07
38 -2.664152 2.510400 0.498990 0.4361415E+07
39 -3.336081 -0.755796 -0.297898 0.4361414E+07
40 3.494104 1.064388 0.482992 0.4361415E+07
41 0.024153 -0.011242 -0.259248 0.4276111E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -1.518334 -0.395347 -1.478805 0.6993177E-02 0.2450194E-01 0.7949717E-03 0.7192341E+00 -0.5233613E+01 0.4817932E-02 -0.3510380E-02 0.1307552E-02
44 -2.594867 0.883667 0.115580 0.3205096E-01 0.1317336E+00 0.2532378E-01 0.1691680E+01 -0.8502512E+01 0.3124107E-01 -0.2954874E-01 0.1692335E-02
46 1.154394 -1.223290 -1.360248 0.7372933E-02 0.2539881E-01 0.7381096E-03 0.7577635E+00 -0.2412764E+01 0.5035063E-02 -0.3720425E-02 0.1314639E-02
48 -2.121601 1.000546 1.584746 0.1838653E-01 0.6392514E-01 0.3974578E-02 0.1380726E+01 -0.1741001E+01 0.1433182E-01 -0.1268236E-01 0.1649465E-02
50 -0.010841 -0.012202 3.142320 0.1130788E-01 0.5499492E-01 0.2034805E-02 0.7138262E+00 -0.1257773E+01 0.1080152E-01 -0.7854312E-02 0.2947210E-02
53 -1.669113 -1.567246 1.599371 0.3946305E-02 0.1602202E-01 0.2491902E-03 0.4238514E+00 -0.1775949E+01 0.2953293E-02 -0.1901081E-02 0.1052212E-02
57 -1.130163 -1.238157 0.133587 0.1071656E-01 0.4234106E-01 0.1505208E-02 0.8477678E+00 -0.1500849E+01 0.8552484E-02 -0.6519704E-02 0.2032781E-02
60 -0.681379 -0.721907 1.571668 0.6024389E-02 0.2323767E-01 0.4006605E-03 0.5914830E+00 -0.1370143E+01 0.4445641E-02 -0.3081863E-02 0.1363777E-02
62 -0.531723 2.230540 1.587027 0.4061875E-02 0.1641806E-01 0.2538750E-03 0.4340125E+00 -0.1664120E+01 0.3033245E-02 -0.1961975E-02 0.1071270E-02
68 -0.472105 1.632922 0.157796 0.1037530E-01 0.4197529E-01 0.1387244E-02 0.8102534E+00 -0.1423585E+01 0.8412991E-02 -0.6332160E-02 0.2080832E-02
69 -0.312796 0.947993 1.557401 0.6395653E-02 0.2489448E-01 0.4552792E-03 0.6099837E+00 -0.1360500E+01 0.4781799E-02 -0.3339976E-02 0.1441822E-02
75 0.174599 -2.374836 1.576095 0.1876859E-01 0.6625877E-01 0.4803983E-02 0.1378550E+01 -0.2044481E+01 0.1484901E-01 -0.1313332E-01 0.1715687E-02
77 0.982398 -0.219997 1.582626 0.6407604E-02 0.2498788E-01 0.4587418E-03 0.6095975E+00 -0.1360869E+01 0.4799336E-02 -0.3351703E-02 0.1447634E-02
78 -2.230341 0.087699 1.509603 0.2539457E-01 0.9738650E-01 0.1229989E-01 0.1552444E+01 -0.3160720E+01 0.2253054E-01 -0.2071446E-01 0.1816080E-02
79 0.483243 1.517845 -1.367725 0.7349400E-02 0.2562897E-01 0.7993947E-03 0.7469676E+00 -0.2942906E+01 0.5069163E-02 -0.3731082E-02 0.1338081E-02
87 1.974885 1.310350 1.551826 0.2160176E-01 0.7504995E-01 0.6234113E-02 0.1538431E+01 -0.2059534E+01 0.1731912E-01 -0.1587576E-01 0.1443365E-02
89 0.392939 -2.717868 0.175815 0.3001721E-01 0.1208324E+00 0.1975515E-01 0.1653409E+01 -0.3867350E+01 0.2846313E-01 -0.2671816E-01 0.1744978E-02
96 1.146206 2.300668 1.041212 0.2853939E-01 0.1128506E+00 0.1770294E-01 0.1627485E+01 -0.4321526E+01 0.2646105E-01 -0.2470944E-01 0.1751605E-02
98 1.523036 -2.188421 0.971267 0.2421956E-01 0.9173240E-01 0.9979924E-02 0.1523003E+01 -0.2301373E+01 0.2110993E-01 -0.1928676E-01 0.1823170E-02
101 1.642434 -0.370748 0.083186 0.1154865E-01 0.4538985E-01 0.1757679E-02 0.8957905E+00 -0.1517627E+01 0.9259133E-02 -0.7170804E-02 0.2088329E-02
108 1.961314 1.942972 0.107390 0.3158823E-01 0.1285851E+00 0.2408318E-01 0.1691601E+01 -0.7253103E+01 0.3049397E-01 -0.2884166E-01 0.1652313E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -2.726447 -1.581463 -0.079330 0.1235449E+00 0.5247603E+00 0.8574754E+00 0.4024329E+01 0.2408803E-01 0.1754520E+00 -0.2197140E+00 -0.4426197E-01
45 -3.538312 0.291247 -0.288124 0.1164898E+00 0.4476273E+00 0.6835577E+00 0.4277368E+01 0.2608283E-01 0.1543823E+00 -0.1968579E+00 -0.4247551E-01
47 -3.173495 3.287086 0.381911 0.2489362E+00 0.9170507E+00 0.3364683E+01 0.7402299E+01 0.3789699E-02 0.4356869E+00 -0.6421112E+00 -0.2064243E+00
49 -3.235556 1.809810 0.069745 0.1709443E+00 0.6573665E+00 0.1567338E+01 0.5519460E+01 0.6111241E-01 0.2607406E+00 -0.3571396E+00 -0.9639896E-01
51 -3.367030 -0.605464 0.877061 0.6458007E-01 0.2540681E+00 0.1821239E+00 0.2819425E+01 0.1458565E-01 0.7219160E-01 -0.8086618E-01 -0.8674577E-02
52 -3.156717 -0.769849 -1.221104 0.2424148E+00 0.9219772E+00 0.3265231E+01 0.7044089E+01 0.1788222E-01 0.4242666E+00 -0.6180389E+00 -0.1937723E+00
54 -2.379299 -0.179714 0.088185 0.6490052E-01 0.2497581E+00 0.1777954E+00 0.2891838E+01 0.2062157E-01 0.7172050E-01 -0.8100150E-01 -0.9280991E-02
56 -2.486255 1.231730 2.591219 0.7679135E-01 0.3044772E+00 0.2730174E+00 0.3139874E+01 0.2114662E-01 0.9058038E-01 -0.1050414E+00 -0.1446107E-01
58 -2.055334 1.417017 0.464896 0.4589005E-01 0.1784106E+00 0.7803239E-01 0.2271905E+01 0.5699368E-01 0.4662392E-01 -0.4864521E-01 -0.2021282E-02
59 -1.527413 -0.502434 3.092433 0.1723822E+00 0.7043394E+00 0.1661554E+01 0.5223783E+01 0.2813868E-01 0.2706948E+00 -0.3653047E+00 -0.9460990E-01
63 -1.732727 2.819279 0.291050 0.1616753E+00 0.6939337E+00 0.1521911E+01 0.4764691E+01 0.2875335E-01 0.2534214E+00 -0.3333594E+00 -0.7993801E-01
64 -1.504728 -0.406004 -1.619195 0.7004963E-02 0.2491649E-01 0.9521157E-03 0.7092554E+00 0.3891379E+01 0.4889089E-02 -0.3549054E-02 0.1340035E-02
65 -1.288858 0.867127 3.079290 0.1023614E+00 0.4310017E+00 0.5514700E+00 0.3581192E+01 0.2975747E-01 0.1361461E+00 -0.1645418E+00 -0.2839568E-01
66 -1.843247 0.300706 1.699195 0.2777298E-01 0.1084289E+00 0.2348939E-01 0.1618722E+01 0.3467950E+00 0.2538466E-01 -0.2366209E-01 0.1722566E-02
67 -1.279997 -4.383356 0.403977 0.2369318E+00 0.8590437E+00 0.2989398E+01 0.7277297E+01 0.3383409E-02 0.4036538E+00 -0.5925467E+00 -0.1888929E+00
70 -1.559545 -2.908928 0.298168 0.1500632E+00 0.6409656E+00 0.1271819E+01 0.4555845E+01 0.2465297E-01 0.2285001E+00 -0.2967588E+00 -0.6825868E-01
71 -0.103677 -1.566751 3.092131 0.9585479E-01 0.4021796E+00 0.4758300E+00 0.3439929E+01 0.2818290E-01 0.1246745E+00 -0.1488041E+00 -0.2412958E-01
73 -0.625324 -3.537265 1.448068 0.1899541E+00 0.7000896E+00 0.1890706E+01 0.6178369E+01 0.5763369E-01 0.2969071E+00 -0.4187918E+00 -0.1218847E+00
74 0.019380 -3.709933 0.069435 0.1636394E+00 0.6157424E+00 0.1388439E+01 0.5478905E+01 0.6045135E-01 0.2431901E+00 -0.3324447E+00 -0.8925456E-01
76 0.190148 -2.783142 2.604838 0.8169924E-01 0.3215087E+00 0.3128612E+00 0.3296986E+01 0.1984784E-01 0.9775185E-01 -0.1151265E+00 -0.1737468E-01
80 0.239310 -0.734753 0.117438 0.1634284E+00 0.3988709E+00 0.9133080E+00 0.8439694E+01 0.1287144E-01 0.2067430E+00 -0.3137683E+00 -0.1070253E+00
81 0.047049 -0.026051 -1.059220 0.2111689E+00 0.6142921E+00 0.1784253E+01 0.8400169E+01 0.1187656E-02 0.3173886E+00 -0.4812041E+00 -0.1638156E+00
82 1.153633 -1.190889 -1.730103 0.7602718E-02 0.2777650E-01 0.1301557E-02 0.7292622E+00 0.1105441E+01 0.5473432E-02 -0.4002738E-02 0.1470694E-02
83 0.540817 0.545665 0.113188 0.1607821E+00 0.3921563E+00 0.8832292E+00 0.8353785E+01 0.7809960E-02 0.2018589E+00 -0.3056788E+00 -0.1038199E+00
84 0.458868 1.501566 -1.659084 0.7459490E-02 0.2689185E-01 0.1185696E-02 0.7297505E+00 0.1595678E+01 0.5299656E-02 -0.3876349E-02 0.1423307E-02
85 0.328173 1.558806 3.072693 0.1787886E+00 0.7377201E+00 0.1838582E+01 0.5300147E+01 0.2460451E-01 0.2858710E+00 -0.3873121E+00 -0.1014410E+00
86 1.034003 2.179957 0.131035 0.6202826E-01 0.2385589E+00 0.1599332E+00 0.2807589E+01 0.1843429E-01 0.6766711E-01 -0.7569451E-01 -0.8027399E-02
88 0.678262 -1.749188 1.732501 0.3047033E-01 0.1205352E+00 0.3053772E-01 0.1699396E+01 0.2201376E+00 0.2862407E-01 -0.2711435E-01 0.1509721E-02
90 0.999352 -2.375961 3.853152 0.2360154E+00 0.8339066E+00 0.2910693E+01 0.7448399E+01 0.8441449E-02 0.3977873E+00 -0.5870980E+00 -0.1893107E+00
91 0.914327 3.132255 -1.179399 0.2414889E+00 0.9253386E+00 0.3254567E+01 0.6973880E+01 0.1913320E-01 0.4231064E+00 -0.6148782E+00 -0.1917718E+00
92 1.149911 3.244162 0.895962 0.7154234E-01 0.2835277E+00 0.2309650E+00 0.2996560E+01 0.8352456E-02 0.8265493E-01 -0.9442794E-01 -0.1177301E-01
93 1.140637 4.236043 -0.218877 0.2421029E+00 0.8989389E+00 0.3193853E+01 0.7209134E+01 0.2700131E-01 0.4198469E+00 -0.6149592E+00 -0.1951122E+00
94 1.185006 1.426020 1.711005 0.3473533E-01 0.1303325E+00 0.3746858E-01 0.1955148E+01 0.1935179E+00 0.3233955E-01 -0.3209598E-01 0.2435693E-03
95 1.399977 0.667741 3.082146 0.1150390E+00 0.4855742E+00 0.7223484E+00 0.3861586E+01 0.3340452E-01 0.1590577E+00 -0.1967217E+00 -0.3766410E-01
97 1.551495 2.039127 3.829373 0.2485364E+00 0.8921798E+00 0.3289635E+01 0.7588295E+01 0.8171451E-02 0.4307851E+00 -0.6385253E+00 -0.2077402E+00
99 1.558407 -2.400789 2.465580 0.2000054E+00 0.7346822E+00 0.2098400E+01 0.6415785E+01 0.5429014E-01 0.3188455E+00 -0.4540205E+00 -0.1351750E+00
100 1.365154 -1.968860 0.084067 0.6358223E-01 0.2394592E+00 0.1672215E+00 0.2914795E+01 0.2092818E-01 0.6899212E-01 -0.7811946E-01 -0.9127332E-02
102 1.291527 2.521860 2.412508 0.1938219E+00 0.7355962E+00 0.2021345E+01 0.6081050E+01 0.4975342E-01 0.3089826E+00 -0.4340661E+00 -0.1250835E+00
103 2.021095 2.948143 -0.261224 0.1112517E+00 0.4282706E+00 0.6177129E+00 0.4140689E+01 0.2323805E-01 0.1452674E+00 -0.1834672E+00 -0.3819976E-01
104 1.498649 -3.195703 -0.328984 0.1041468E+00 0.3927593E+00 0.5204003E+00 0.4044795E+01 0.3110810E-01 0.1316528E+00 -0.1651158E+00 -0.3346300E-01
105 2.219451 -2.615161 0.868926 0.4596504E-01 0.1803996E+00 0.8469284E-01 0.2252978E+01 0.4447087E-01 0.4700145E-01 -0.4890300E-01 -0.1901546E-02
106 2.250044 1.088398 0.482999 0.4778405E-01 0.1862942E+00 0.8601221E-01 0.2327478E+01 0.4585689E-01 0.4911551E-01 -0.5165748E-01 -0.2541965E-02
107 2.308535 1.520647 2.578447 0.9227789E-01 0.3685303E+00 0.4172265E+00 0.3523460E+01 0.2030184E-01 0.1155260E+00 -0.1389193E+00 -0.2339338E-01
109 2.719950 -1.554355 -0.160677 0.1123842E+00 0.4782035E+00 0.6902371E+00 0.3771457E+01 0.2630643E-01 0.1548474E+00 -0.1901439E+00 -0.3529654E-01
110 3.184148 1.916397 0.070507 0.1758253E+00 0.6729354E+00 0.1658188E+01 0.5650787E+01 0.6448674E-01 0.2705982E+00 -0.3729625E+00 -0.1023643E+00
111 4.423182 1.106567 0.380623 0.2493791E+00 0.9216673E+00 0.3383870E+01 0.7387074E+01 0.5500793E-02 0.4372955E+00 -0.6441743E+00 -0.2068787E+00
112 3.348584 1.219820 1.433959 0.1987867E+00 0.7419612E+00 0.2126743E+01 0.6288460E+01 0.5709661E-01 0.3180683E+00 -0.4506462E+00 -0.1325780E+00
113 -4.208092 -1.108085 -0.234848 0.2412446E+00 0.8973055E+00 0.3173957E+01 0.7179632E+01 0.2778249E-01 0.4179810E+00 -0.6116357E+00 -0.1936547E+00
114 -2.825423 -0.138204 2.429097 0.1882921E+00 0.6977765E+00 0.1851660E+01 0.6108723E+01 0.5359109E-01 0.2939012E+00 -0.4133583E+00 -0.1194571E+00
115 -2.546680 0.314903 3.838682 0.2364912E+00 0.8286608E+00 0.2904182E+01 0.7520755E+01 0.6147367E-02 0.3977832E+00 -0.5884013E+00 -0.1906180E+00
116 -0.720907 0.179500 0.089962 0.1622168E+00 0.3962875E+00 0.9000530E+00 0.8390013E+01 0.1229146E-01 0.2045837E+00 -0.3100954E+00 -0.1055118E+00
117 -0.184106 -2.502422 0.499637 0.4029172E-01 0.1620949E+00 0.6116997E-01 0.2013122E+01 0.6897305E-01 0.4061235E-01 -0.4070098E-01 -0.8862413E-04
118 -0.014237 3.187896 -0.058107 0.1239652E+00 0.5277006E+00 0.8677526E+00 0.4024623E+01 0.2521753E-01 0.1764416E+00 -0.2209581E+00 -0.4451646E-01
119 1.194642 -1.081085 3.098145 0.1616650E+00 0.6701828E+00 0.1468815E+01 0.4933024E+01 0.2504214E-01 0.2494483E+00 -0.3313509E+00 -0.8190260E-01
120 2.253954 -2.387841 -1.275059 0.2350058E+00 0.8721793E+00 0.3002198E+01 0.7070853E+01 0.1802307E-01 0.4023237E+00 -0.5866026E+00 -0.1842789E+00
121 3.280283 0.118248 0.231820 0.1635792E+00 0.6939850E+00 0.1542494E+01 0.4858211E+01 0.2510229E-01 0.2561444E+00 -0.3387926E+00 -0.8264816E-01
122 -2.745240 2.310173 1.443104 0.2065248E+00 0.7636394E+00 0.2289121E+01 0.6511463E+01 0.5572956E-01 0.3344570E+00 -0.4780041E+00 -0.1435471E+00
123 3.030953 -3.071708 -0.247801 0.2323039E+00 0.8454752E+00 0.2886007E+01 0.7154948E+01 0.2931934E-01 0.3929680E+00 -0.5745672E+00 -0.1815992E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.348834 -1.370838 1.409472 0.3781128E-02 0.1536790E-01 0.1298993E-03 0.4114980E+00 -0.3876624E+00 0.2824810E-02 -0.1807646E-02 0.1017164E-02
61 -0.526933 1.879405 1.403127 0.3922313E-02 0.1589621E-01 0.1389370E-03 0.4228858E+00 -0.4495329E+00 0.2929464E-02 -0.1884875E-02 0.1044589E-02
72 -0.017132 -0.021992 1.869732 0.3531810E-02 0.1371215E-01 0.6804591E-04 0.4116263E+00 -0.5422941E-01 0.2520538E-02 -0.1613036E-02 0.9075011E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 117 1 13 2.450017 2.451762 27
2 70 1 24 1.881222 1.881398 27
3 73 1 33 1.806387 1.806787 25
4 74 1 39 1.866116 1.866696 27
5 67 1 41 1.721102 1.721134 24
6 123 2 5 1.730017 1.730078 23
7 86 3 15 2.292623 2.293698 30
8 91 3 23 1.740776 1.740791 23
9 118 3 25 1.979939 1.980161 24
10 93 3 26 1.740593 1.740612 24
11 103 3 34 2.040824 2.041658 25
12 92 3 40 2.225205 2.225746 30
13 66 4 16 2.615785 2.617580 31
14 115 4 21 1.723130 1.723153 24
15 59 4 22 1.832884 1.833389 23
16 65 4 27 2.039662 2.040095 27
17 114 4 35 1.812682 1.813222 23
18 56 4 38 2.164814 2.166009 27
19 100 5 13 2.266213 2.267543 27
20 109 5 18 1.996017 1.996383 24
21 120 5 28 1.724287 1.724318 23
22 105 5 29 2.388700 2.389324 27
23 104 5 39 2.047650 2.048608 25
24 97 6 8 1.730804 1.730814 21
25 94 6 15 2.537183 2.538431 32
26 95 6 20 2.015466 2.015765 29
27 85 6 27 1.843127 1.843562 25
28 107 6 31 2.111343 2.112254 27
29 102 6 40 1.826374 1.826893 23
30 47 7 9 1.729285 1.729294 22
31 58 7 16 2.413509 2.415594 27
32 63 7 25 1.876701 1.876859 24
33 49 7 32 1.872130 1.872652 25
34 122 7 38 1.799486 1.799773 24
35 54 10 16 2.273392 2.274547 27
36 52 10 17 1.739320 1.739325 21
37 43 10 24 1.981201 1.981406 24
38 45 10 32 2.022976 2.023776 24
39 51 10 35 2.266101 2.266669 27
40 113 10 37 1.741999 1.742018 21
41 88 11 13 2.568283 2.569749 33
42 90 11 19 1.723683 1.723705 27
43 119 11 20 1.856060 1.856564 24
44 71 11 22 2.067218 2.067707 29
45 99 11 29 1.790005 1.790439 24
46 76 11 33 2.140262 2.141296 29
47 106 12 15 2.399510 2.401312 27
48 121 12 18 1.873558 1.873730 25
49 111 12 30 1.728591 1.728602 22
50 112 12 31 1.813445 1.813792 23
51 110 12 34 1.861424 1.861922 24
52 80 13 36 1.755954 1.755988 25
53 64 14 17 3.165950 3.256134 35
54 84 14 23 3.126004 3.187007 35
55 82 14 28 3.104977 3.158597 35
56 81 14 36 1.639099 1.639109 22
57 83 15 36 1.762352 1.762404 25
58 116 16 36 1.758344 1.758389 24

Timing

Factor
Cpu 127431.95
System 414.29
Elapsed 128534.05


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