GENERAL INFO

Title: /AsMoW As01Mo10W01O39-1H-iso-4037760
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115877
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo10O39W
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: -6
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 0.55
System 0.03
Elapsed 2.17

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.04
Elapsed 2.02

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.06
System 0.06
Elapsed 2.21

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.05
Elapsed 1.53

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.76

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -321.6084 eV
Kinetic Energy 407.0172 eV
Coulomb (Steric+OrbInt) Energy -134.5693 eV
XC Energy -346.5626 eV
Solvation -42.6999 eV
Total Bonding Energy -438.4229 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000086692
Orthogonalized Fragments: 0.00037443514521
SCF: 0.00017570324507

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
1.10997425 -2.65579681 -0.01025822 2.87843791

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.70629846 5.04063455 -3.31975698 11.47447926 6.59446320 6.23181920

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.836522 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.436 40.675 225.592 314.702
Internal Energy (kcal.mol-1): 0.889 0.889 125.178 126.956
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 216.838 222.800
G (kJ.mol-1 // kcal.mol-1) -42160.3 // -10076.5

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.079056 -2.643654 2.496105
Mo 0.112335 2.552241 -2.475018
Mo -0.022921 2.628008 2.464029
Mo 2.488929 -2.591815 -0.026872
Mo 2.700745 2.486819 -0.144313
Mo -2.714221 -2.472311 -0.126955
Mo -2.478715 -0.233373 -2.746736
Mo -2.474621 0.147419 2.691069
Mo 2.521503 -0.186121 2.609431
Mo 2.452937 -0.016809 -2.700224
As -0.070978 -0.083319 -0.077479
W -2.609756 2.424628 0.115766
O 0.926892 -1.062243 0.916924
O -1.070771 -1.043509 -1.050532
O 0.976258 0.890615 -1.026470
O -0.964902 0.960735 0.960720
O -2.988687 -1.139649 1.158273
O 3.007345 -1.140668 -1.154013
O -3.003580 1.125390 -1.097455
O 2.982829 1.207547 1.213171
O 1.333291 -1.200027 -3.309204
O 1.080459 1.175214 2.981836
O -1.129671 1.133104 -3.011171
O -1.153391 -1.154935 3.053315
O -1.154039 2.990891 -1.103687
O -1.199188 -3.039434 1.219411
O 1.163659 3.108811 1.143160
O 1.250616 -3.280292 -1.068324
O 3.410046 -1.439569 1.596467
O -3.499551 -1.567370 -1.589930
O 3.507233 1.566997 -1.485116
O -3.450565 1.462461 1.576495
O 1.439689 -1.472413 3.476501
O 1.542740 1.558728 -3.415452
O -1.539785 1.539297 3.481339
O -1.820322 -1.454475 -3.808177
O -1.638748 -3.677116 -1.245668
O -1.552756 3.373534 1.538769
O 1.568306 -3.419453 1.623007
O 1.524288 3.404807 -1.466831
O -0.228194 -3.793196 3.761315
O 3.837110 -0.149177 -3.760117
O -0.213922 3.767243 -3.670237
O 0.240991 3.807778 3.716290
O 3.841196 -3.690297 -0.150116
O 3.841662 3.744538 0.228794
O -3.811563 3.663222 -0.184284
O -3.972987 -3.602012 0.264270
O -3.837261 0.375061 -3.664971
O -3.706881 -0.227552 3.855694
O 3.668166 0.221009 3.849996
H -0.681806 -3.414608 -1.238493

Total CPs

Type CP Number
3,-3 52
3,+1 41
3,+3 13
3,-1 79

CP type: (3,-3) Atom

CP # x y z rho
1 0.079056 -2.643654 2.496105 0.1240648E+06
2 0.112335 2.552241 -2.475018 0.1240649E+06
3 -0.022921 2.628008 2.464029 0.1240649E+06
4 2.488929 -2.591815 -0.026872 0.1240648E+06
5 2.700745 2.486819 -0.144313 0.1240649E+06
6 -2.714221 -2.472311 -0.126955 0.1240649E+06
7 -2.478715 -0.233373 -2.746736 0.1240647E+06
8 -2.474621 0.147419 2.691069 0.1240649E+06
9 2.521503 -0.186121 2.609431 0.1240650E+06
10 2.452937 -0.016809 -2.700224 0.1240648E+06
11 -0.070978 -0.083319 -0.077479 0.4276088E+05
12 -2.609756 2.424628 0.115766 0.4361414E+07
13 0.926892 -1.062243 0.916924 0.3190327E+03
14 -1.070771 -1.043509 -1.050532 0.3190978E+03
15 0.976258 0.890615 -1.026470 0.3190413E+03
16 -0.964902 0.960735 0.960720 0.3190229E+03
17 -2.988687 -1.139649 1.158273 0.3190411E+03
18 3.007345 -1.140668 -1.154013 0.3189658E+03
19 -3.003580 1.125390 -1.097455 0.3190449E+03
20 2.982829 1.207547 1.213171 0.3189948E+03
21 1.333291 -1.200027 -3.309204 0.3194810E+03
22 1.080459 1.175214 2.981836 0.3190174E+03
23 -1.129671 1.133104 -3.011171 0.3189652E+03
24 -1.153391 -1.154935 3.053315 0.3190152E+03
25 -1.154039 2.990891 -1.103687 0.3189481E+03
26 -1.199188 -3.039434 1.219411 0.3190773E+03
27 1.163659 3.108811 1.143160 0.3190804E+03
28 1.250616 -3.280292 -1.068324 0.3193910E+03
29 3.410046 -1.439569 1.596467 0.3191666E+03
30 -3.499551 -1.567370 -1.589930 0.3190587E+03
31 3.507233 1.566997 -1.485116 0.3192058E+03
32 -3.450565 1.462461 1.576495 0.3189974E+03
33 1.439689 -1.472413 3.476501 0.3190864E+03
34 1.542740 1.558728 -3.415452 0.3190536E+03
35 -1.539785 1.539297 3.481339 0.3191327E+03
36 -1.820322 -1.454475 -3.808177 0.3194202E+03
37 -1.638748 -3.677116 -1.245668 0.3187955E+03
38 -1.552756 3.373534 1.538769 0.3190247E+03
39 1.568306 -3.419453 1.623007 0.3190864E+03
40 1.524288 3.404807 -1.466831 0.3190687E+03
41 -0.228194 -3.793196 3.761315 0.3194257E+03
42 3.837110 -0.149177 -3.760117 0.3193766E+03
43 -0.213922 3.767243 -3.670237 0.3194369E+03
44 0.240991 3.807778 3.716290 0.3194004E+03
45 3.841196 -3.690297 -0.150116 0.3193853E+03
46 3.841662 3.744538 0.228794 0.3194099E+03
47 -3.811563 3.663222 -0.184284 0.3192667E+03
48 -3.972987 -3.602012 0.264270 0.3194313E+03
49 -3.837261 0.375061 -3.664971 0.3193808E+03
50 -3.706881 -0.227552 3.855694 0.3194208E+03
51 3.668166 0.221009 3.849996 0.3194143E+03
52 -0.681806 -3.414608 -1.238493 0.4479109E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.682193 -0.532625 0.541742 0.9294244E-02 0.3549814E-01 0.1117431E-02 0.7975619E+00 -0.1585741E+01 0.7096022E-02 -0.5317508E-02 0.1778513E-02
54 0.341888 -0.874557 -2.003717 0.4801271E-02 0.1860656E-01 0.4355090E-03 0.5060663E+00 -0.4915928E+01 0.3493434E-02 -0.2335226E-02 0.1158207E-02
60 -1.741745 1.704170 -1.739790 0.1126775E-01 0.5491714E-01 0.2038027E-02 0.7106143E+00 -0.1275991E+01 0.1077889E-01 -0.7828504E-02 0.2950391E-02
61 -2.257887 -1.147900 -1.453704 0.2798079E-01 0.1134222E+00 0.1751136E-01 0.1566805E+01 -0.3784988E+01 0.2630831E-01 -0.2426106E-01 0.2047247E-02
63 -2.905278 -0.296351 -0.296451 0.5739456E-02 0.2382201E-01 0.5025058E-03 0.5322135E+00 -0.1515557E+01 0.4498602E-02 -0.3041701E-02 0.1456901E-02
65 -0.520958 1.618655 -0.572443 0.8874693E-02 0.3422056E-01 0.9359589E-03 0.7660343E+00 -0.1446561E+01 0.6795682E-02 -0.5036224E-02 0.1759458E-02
67 -2.916134 0.173612 0.233986 0.6062444E-02 0.2521525E-01 0.7005241E-03 0.5508450E+00 -0.2554346E+01 0.4781280E-02 -0.3258746E-02 0.1522534E-02
71 -1.685037 0.483214 -0.554619 0.9744069E-02 0.3694663E-01 0.1210505E-02 0.8290975E+00 -0.1585863E+01 0.7434120E-02 -0.5631582E-02 0.1802538E-02
73 0.333441 -1.950418 -0.742737 0.5793433E-02 0.2246835E-01 0.5447023E-03 0.5731504E+00 -0.2157688E+01 0.4281298E-02 -0.2945508E-02 0.1335790E-02
74 -0.575411 0.480385 -1.691566 0.9302780E-02 0.3569686E-01 0.1095299E-02 0.7943362E+00 -0.1539456E+01 0.7130948E-02 -0.5337681E-02 0.1793267E-02
75 -0.031961 -2.294071 -1.031296 0.6014550E-02 0.2295186E-01 0.6831695E-03 0.5972193E+00 -0.4377549E+01 0.4396447E-02 -0.3054929E-02 0.1341518E-02
79 -2.028393 1.992342 2.065982 0.1202427E-01 0.5565726E-01 0.1765042E-02 0.7813687E+00 -0.1123274E+01 0.1108824E-01 -0.8262175E-02 0.2826070E-02
82 -0.169220 2.966807 0.192722 0.5638046E-02 0.2332387E-01 0.6299445E-03 0.5276674E+00 -0.3147156E+01 0.4400113E-02 -0.2969259E-02 0.1430854E-02
85 -1.764771 -1.753640 1.792777 0.1169488E-01 0.5719058E-01 0.2192919E-02 0.7260200E+00 -0.1256485E+01 0.1126183E-01 -0.8226007E-02 0.3035819E-02
86 0.205173 2.995722 -0.171913 0.5546121E-02 0.2308758E-01 0.5679071E-03 0.5186611E+00 -0.2161330E+01 0.4346872E-02 -0.2921850E-02 0.1425022E-02
88 -2.167868 1.052985 1.413195 0.2623045E-01 0.1019532E+00 0.1349747E-01 0.1565147E+01 -0.3069626E+01 0.2364102E-01 -0.2179374E-01 0.1847276E-02
90 -0.207672 0.184320 2.947642 0.5703066E-02 0.2354247E-01 0.6441791E-03 0.5328543E+00 -0.3312688E+01 0.4446442E-02 -0.3007265E-02 0.1439177E-02
91 0.028413 -3.101276 0.068277 0.4737825E-02 0.1850542E-01 0.4133987E-03 0.4976751E+00 -0.3714795E+01 0.3467974E-02 -0.2309592E-02 0.1158381E-02
103 -1.056027 1.410242 2.193399 0.2316578E-01 0.8861176E-01 0.9744225E-02 0.1463974E+01 -0.2688597E+01 0.2017385E-01 -0.1819475E-01 0.1979093E-02
104 -1.073909 2.146960 1.363714 0.2794443E-01 0.1122863E+00 0.1731820E-01 0.1579229E+01 -0.4175707E+01 0.2610296E-01 -0.2413434E-01 0.1968618E-02
105 -0.653343 -1.722283 0.487449 0.8437253E-02 0.3216995E-01 0.8665534E-03 0.7490277E+00 -0.1503433E+01 0.6365666E-02 -0.4688844E-02 0.1676822E-02
106 0.160512 -0.183375 2.982475 0.5595220E-02 0.2320109E-01 0.5665277E-03 0.5237613E+00 -0.2098123E+01 0.4373175E-02 -0.2946077E-02 0.1427098E-02
108 -0.310981 -1.070512 -2.743468 0.3243041E-02 0.1307116E-01 0.1238843E-03 0.3745874E+00 -0.1305349E+01 0.2382539E-02 -0.1497288E-02 0.8852511E-03
114 0.570943 1.707358 0.456869 0.6794919E-02 0.2618878E-01 0.5293011E-03 0.6414138E+00 -0.1408793E+01 0.5064708E-02 -0.3582219E-02 0.1482488E-02
116 -0.550823 -0.569881 1.668657 0.8005543E-02 0.3132189E-01 0.7733729E-03 0.7048281E+00 -0.1430552E+01 0.6140170E-02 -0.4449869E-02 0.1690301E-02
117 2.170762 -1.427897 1.045407 0.2423501E-01 0.9386793E-01 0.1121958E-01 0.1489937E+01 -0.2858078E+01 0.2147204E-01 -0.1947711E-01 0.1994939E-02
118 -0.260613 -0.517905 -3.178642 0.3231506E-02 0.1299356E-01 0.1426217E-03 0.3745931E+00 -0.1475536E+01 0.2368398E-02 -0.1488405E-02 0.8799928E-03
120 1.386299 -2.236788 1.048216 0.2757888E-01 0.1094259E+00 0.1577653E-01 0.1585334E+01 -0.3246340E+01 0.2546584E-01 -0.2357520E-01 0.1890633E-02
128 1.667312 0.477855 0.540719 0.7067885E-02 0.2747719E-01 0.5982012E-03 0.6528148E+00 -0.1436798E+01 0.5326928E-02 -0.3784559E-02 0.1542369E-02
133 1.177934 -1.256620 2.168738 0.2426163E-01 0.9606560E-01 0.1345910E-01 0.1458519E+01 -0.8429232E+01 0.2184900E-01 -0.1968159E-01 0.2167405E-02
135 1.639260 -0.590639 -0.556270 0.8911514E-02 0.3546567E-01 0.9852765E-03 0.7442591E+00 -0.1425528E+01 0.7010763E-02 -0.5155109E-02 0.1855654E-02
137 0.535820 0.433678 1.647762 0.7844767E-02 0.3094470E-01 0.7512807E-03 0.6897000E+00 -0.1427114E+01 0.6046724E-02 -0.4357272E-02 0.1689452E-02
143 2.076351 1.989936 -2.007726 0.1113702E-01 0.5125995E-01 0.1491856E-02 0.7466494E+00 -0.1113519E+01 0.1013804E-01 -0.7461097E-02 0.2676945E-02
145 0.577821 -1.668944 -1.708938 0.3047405E-02 0.1164843E-01 0.7867105E-04 0.3789334E+00 -0.1138256E+01 0.2125320E-02 -0.1338534E-02 0.7867866E-03
146 2.014858 -2.011279 2.061544 0.1160675E-01 0.5326437E-01 0.1672228E-02 0.7697700E+00 -0.1140819E+01 0.1058578E-01 -0.7855473E-02 0.2730309E-02
150 1.341566 1.070036 -2.213404 0.2812331E-01 0.1138012E+00 0.1872176E-01 0.1574867E+01 -0.6533468E+01 0.2643443E-01 -0.2441857E-01 0.2015859E-02
156 1.729522 1.819122 1.753669 0.1192076E-01 0.5811348E-01 0.2299721E-02 0.7376375E+00 -0.1282475E+01 0.1147169E-01 -0.8415013E-02 0.3056678E-02
157 2.934051 -0.128560 0.186816 0.4697923E-02 0.1905744E-01 0.4006779E-03 0.4764952E+00 -0.2552865E+01 0.3554605E-02 -0.2344851E-02 0.1209754E-02
158 1.457985 2.098686 -1.028891 0.2438925E-01 0.9433033E-01 0.1111117E-01 0.1498394E+01 -0.2709553E+01 0.2161105E-01 -0.1963953E-01 0.1971528E-02
159 1.594728 -2.012095 -1.978913 0.6603351E-02 0.2957359E-01 0.9071900E-03 0.5415639E+00 -0.1983520E+01 0.5596265E-02 -0.3799132E-02 0.1797133E-02
168 2.232956 1.010769 -1.460145 0.2155759E-01 0.8172488E-01 0.7973541E-02 0.1407967E+01 -0.2408465E+01 0.1841523E-01 -0.1639923E-01 0.2015993E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.121330 -1.140869 1.158739 0.5038189E-02 0.1963364E-01 0.1410716E-03 0.5196805E+00 -0.2430604E+00 0.3697407E-02 -0.2486405E-02 0.1211002E-02
80 -1.919236 1.889692 1.967603 0.1195342E-01 0.5458719E-01 0.1305440E-02 0.7888775E+00 -0.8095268E+00 0.1089214E-01 -0.8137484E-02 0.2754658E-02
81 -2.312359 -0.025273 0.014176 0.5161090E-02 0.2108901E-01 0.2120317E-03 0.5036467E+00 -0.4234381E+00 0.3957395E-02 -0.2642536E-02 0.1314859E-02
87 -1.134450 1.093570 -1.155327 0.5380301E-02 0.2084734E-01 0.1558040E-03 0.5460598E+00 -0.2410890E+00 0.3948885E-02 -0.2685936E-02 0.1262949E-02
94 -0.098878 -2.450061 -0.158554 0.3748434E-02 0.1496827E-01 0.9072741E-04 0.4164134E+00 -0.3037435E+00 0.2754420E-02 -0.1766772E-02 0.9876481E-03
100 0.027488 -0.071034 2.265290 0.4490509E-02 0.1837003E-01 0.1447994E-03 0.4584892E+00 -0.3904199E+00 0.3412608E-02 -0.2232708E-02 0.1179900E-02
110 1.995979 1.897382 -1.925102 0.1109959E-01 0.5062936E-01 0.1165033E-02 0.7517187E+00 -0.8381205E+00 0.1002402E-01 -0.7390700E-02 0.2633320E-02
112 0.100728 2.266271 -0.023151 0.4360547E-02 0.1781284E-01 0.1341820E-03 0.4502444E+00 -0.3523368E+00 0.3302978E-02 -0.2152747E-02 0.1150231E-02
113 0.789538 -1.478987 -1.520677 0.2991000E-02 0.1165406E-01 0.5976221E-04 0.3671385E+00 -0.8197874E+00 0.2120621E-02 -0.1327726E-02 0.7928945E-03
119 -0.255669 -0.610593 -2.775470 0.3068111E-02 0.1234006E-01 0.9338745E-04 0.3617547E+00 -0.4938252E+00 0.2242681E-02 -0.1400345E-02 0.8423355E-03
121 1.091529 1.115502 1.028992 0.4271557E-02 0.1665623E-01 0.1056548E-03 0.4652434E+00 -0.3719658E+00 0.3098921E-02 -0.2033786E-02 0.1065136E-02
151 2.335130 -0.018356 0.068710 0.4098477E-02 0.1676927E-01 0.1358209E-03 0.4313237E+00 -0.3168021E+00 0.3096252E-02 -0.2000187E-02 0.1096065E-02
161 1.916742 -1.921988 1.952265 0.1154419E-01 0.5253031E-01 0.1252710E-02 0.7735276E+00 -0.7846596E+00 0.1044812E-01 -0.7763663E-02 0.2684458E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -3.385873 -3.076226 0.080738 0.2276219E+00 0.8436692E+00 0.2796638E+01 0.6931029E+01 0.3458956E-02 0.3842572E+00 -0.5575971E+00 -0.1733399E+00
57 -1.833067 2.711289 -0.529063 0.1265249E+00 0.5208331E+00 0.8668143E+00 0.4218984E+01 0.9955141E-02 0.1783633E+00 -0.2265183E+00 -0.4815501E-01
58 -3.109513 -1.984662 -0.904664 0.1538384E+00 0.5852425E+00 0.1218703E+01 0.5200580E+01 0.8295868E-01 0.2243571E+00 -0.3024036E+00 -0.7804649E-01
59 -2.837656 -1.766558 0.559459 0.1567950E+00 0.6458024E+00 0.1348493E+01 0.4864827E+01 0.3273269E-01 0.2385386E+00 -0.3156266E+00 -0.7708799E-01
62 -2.996760 -0.929827 -2.124957 0.1064653E+00 0.4026552E+00 0.5451408E+00 0.4092854E+01 0.3011577E-01 0.1357763E+00 -0.1708887E+00 -0.3511245E-01
64 -3.258562 3.093387 -0.045435 0.2347442E+00 0.8722014E+00 0.2989542E+01 0.7057560E+01 0.9568158E-02 0.4018508E+00 -0.5856513E+00 -0.1838005E+00
66 -2.740548 0.474541 -1.878640 0.6987431E-01 0.2974413E+00 0.2402740E+00 0.2746256E+01 0.7298916E-02 0.8360897E-01 -0.9285762E-01 -0.9248646E-02
68 -2.918928 0.028837 0.071108 0.6106478E-02 0.2449771E-01 0.8613026E-03 0.5738597E+00 0.1664856E+01 0.4668711E-02 -0.3212996E-02 0.1455715E-02
69 -2.970823 0.836942 2.088008 0.1229703E+00 0.4776639E+00 0.7552266E+00 0.4386902E+01 0.4494439E-01 0.1669217E+00 -0.2144274E+00 -0.4750571E-01
70 -3.133263 -0.052342 3.312570 0.2277894E+00 0.8248616E+00 0.2748270E+01 0.7097758E+01 0.6500003E-03 0.3814214E+00 -0.5566274E+00 -0.1752060E+00
72 -1.693119 0.542290 1.789913 0.4083277E-01 0.1668327E+00 0.6552088E-01 0.1999923E+01 0.1057460E-01 0.4170765E-01 -0.4170712E-01 0.5343338E-06
76 0.282434 -0.953837 -2.058004 0.4806379E-02 0.1861221E-01 0.4976481E-03 0.5068100E+00 0.3510748E+01 0.3495071E-02 -0.2337089E-02 0.1157982E-02
77 -2.806898 1.722996 -0.536164 0.1921608E+00 0.7870679E+00 0.2112400E+01 0.5602420E+01 0.1885799E-01 0.3149065E+00 -0.4330461E+00 -0.1181395E+00
78 -3.038851 1.904947 0.894921 0.1442045E+00 0.5582687E+00 0.1088192E+01 0.4894794E+01 0.4288469E-01 0.2069036E+00 -0.2742399E+00 -0.6733637E-01
83 -2.727509 -0.525869 1.883278 0.9702411E-01 0.3979063E+00 0.4745760E+00 0.3547849E+01 0.9664850E-02 0.1251390E+00 -0.1508015E+00 -0.2566245E-01
84 -2.120920 -3.090088 -0.704997 0.1313093E+00 0.4785191E+00 0.8395168E+00 0.4885097E+01 0.1238036E+00 0.1771537E+00 -0.2346776E+00 -0.5752391E-01
89 -1.969300 0.887883 3.092949 0.1689826E+00 0.6492346E+00 0.1502223E+01 0.5482116E+01 0.7565714E-01 0.2565049E+00 -0.3507012E+00 -0.9419625E-01
92 -1.750340 1.658852 0.528430 0.5159066E-01 0.2059411E+00 0.1081181E+00 0.2392335E+01 0.1754073E-01 0.5485185E-01 -0.5821843E-01 -0.3366579E-02
93 -1.917454 -2.752902 0.574874 0.8825742E-01 0.3570598E+00 0.3790023E+00 0.3376428E+01 0.9033711E-02 0.1097428E+00 -0.1302206E+00 -0.2047780E-01
95 -1.855060 -1.722615 -0.571437 0.4817374E-01 0.1954218E+00 0.9627116E-01 0.2249006E+01 0.1467147E-01 0.5088301E-01 -0.5291056E-01 -0.2027553E-02
96 -2.037314 2.911311 0.867359 0.1212536E+00 0.4821326E+00 0.7565371E+00 0.4245588E+01 0.2590322E-01 0.1656444E+00 -0.2107557E+00 -0.4511129E-01
97 -1.743502 -0.619018 -1.857180 0.4957451E-01 0.2006080E+00 0.1044388E+00 0.2298065E+01 0.1102985E-01 0.5264342E-01 -0.5513485E-01 -0.2491424E-02
98 -1.773824 -0.546469 2.860444 0.1495350E+00 0.6184209E+00 0.1226637E+01 0.4694261E+01 0.3367238E-01 0.2240297E+00 -0.2934542E+00 -0.6942447E-01
99 -1.764566 0.487347 -2.867328 0.1322871E+00 0.5403256E+00 0.9362304E+00 0.4380127E+01 0.1729615E-01 0.1886665E+00 -0.2422517E+00 -0.5358514E-01
101 -0.896675 -3.471504 -1.238754 0.3244573E+00 -0.1686877E+01 0.5897252E+01 -0.6258339E+01 0.4228510E-02 0.1587308E+00 -0.7391808E+00 -0.5804500E+00
102 -0.035111 2.978002 0.062534 0.5661561E-02 0.2279667E-01 0.7371729E-03 0.5436284E+00 0.2663257E+01 0.4315816E-02 -0.2932465E-02 0.1383351E-02
107 -0.237982 -1.300485 -3.515662 0.4750375E-02 0.1889456E-01 0.6534570E-03 0.4895791E+00 0.1617721E+00 0.3534526E-02 -0.2345412E-02 0.1189114E-02
109 1.890327 2.797383 0.530164 0.8921545E-01 0.3702579E+00 0.3997725E+00 0.3315194E+01 0.8359029E-02 0.1128545E+00 -0.1331446E+00 -0.2029004E-01
111 -0.833775 3.000454 1.965889 0.1377405E+00 0.5301592E+00 0.9625349E+00 0.4775030E+01 0.4802486E-01 0.1938401E+00 -0.2551404E+00 -0.6130031E-01
115 -0.558839 -0.543433 -0.546302 0.1881357E+00 0.5027397E+00 0.1342251E+01 0.8466850E+01 0.2359616E-01 0.2611492E+00 -0.3966134E+00 -0.1354643E+00
122 -0.502428 0.418788 0.421312 0.1763093E+00 0.4551573E+00 0.1140170E+01 0.8392863E+01 0.5345205E-02 0.2350293E+00 -0.3562692E+00 -0.1212399E+00
123 -0.086332 0.061425 2.952829 0.5721721E-02 0.2301580E-01 0.7452719E-03 0.5480224E+00 0.2808792E+01 0.4361515E-02 -0.2969081E-02 0.1392434E-02
124 -0.060518 3.200784 -3.113769 0.2283321E+00 0.8383267E+00 0.2793998E+01 0.7011509E+01 0.5213662E-03 0.3846351E+00 -0.5596885E+00 -0.1750534E+00
125 -0.486677 1.762124 1.681016 0.4067226E-01 0.1660887E+00 0.6498837E-01 0.1995738E+01 0.6075654E-01 0.4149269E-01 -0.4146319E-01 0.2949255E-04
126 -0.543067 1.799383 -2.740332 0.1249839E+00 0.5261717E+00 0.8419531E+00 0.4091749E+01 0.1859839E-01 0.1774020E+00 -0.2232612E+00 -0.4585912E-01
127 -0.605136 -2.831038 1.817634 0.1662585E+00 0.6825661E+00 0.1531906E+01 0.5075065E+01 0.4375260E-01 0.2580972E+00 -0.3455528E+00 -0.8745565E-01
129 -0.565403 -1.854372 2.774362 0.1111390E+00 0.4556884E+00 0.6415395E+00 0.3884986E+01 0.8936993E-02 0.1497124E+00 -0.1855026E+00 -0.3579026E-01
130 0.070605 -2.195773 -1.000677 0.6027427E-02 0.2299244E-01 0.7865873E-03 0.5982941E+00 0.3554302E+01 0.4405250E-02 -0.3062390E-02 0.1342860E-02
131 -0.815757 2.046879 2.977253 0.8592002E-01 0.3368196E+00 0.3453127E+00 0.3422733E+01 0.1879133E-01 0.1041718E+00 -0.1241386E+00 -0.1996685E-01
132 -0.559756 2.762999 -1.747215 0.1395454E+00 0.5847394E+00 0.1063921E+01 0.4424290E+01 0.2208816E-01 0.2052506E+00 -0.2643163E+00 -0.5906574E-01
134 0.407852 -0.555603 0.400991 0.1792642E+00 0.4688061E+00 0.1201181E+01 0.8377401E+01 0.4930643E-02 0.2417750E+00 -0.3663486E+00 -0.1245735E+00
136 0.432109 0.385182 -0.535279 0.1789517E+00 0.4661059E+00 0.1189688E+01 0.8401466E+01 0.3522652E-02 0.2408498E+00 -0.3651732E+00 -0.1243234E+00
138 -0.000496 -3.378370 -1.166324 0.2353275E-01 0.8030263E-01 0.2308425E-01 0.1658331E+01 0.1236672E-01 0.1893245E-01 -0.1778925E-01 0.1143205E-02
139 0.868667 -3.035106 2.022620 0.1533865E+00 0.5905910E+00 0.1217628E+01 0.5128280E+01 0.7833115E-01 0.2246283E+00 -0.3016089E+00 -0.7698059E-01
140 0.560036 1.853281 2.721422 0.1482589E+00 0.6074981E+00 0.1196749E+01 0.4710892E+01 0.1449838E-01 0.2204937E+00 -0.2891130E+00 -0.6861923E-01
141 0.863795 2.013134 -2.952429 0.1236854E+00 0.4811721E+00 0.7656165E+00 0.4397203E+01 0.5873029E-01 0.1683541E+00 -0.2164153E+00 -0.4806113E-01
142 0.530439 1.685655 -1.719711 0.4822362E-01 0.1972441E+00 0.9688139E-01 0.2232075E+01 0.1019067E-01 0.5121833E-01 -0.5312564E-01 -0.1907309E-02
144 0.861031 2.981193 -1.931958 0.1383020E+00 0.5380734E+00 0.9799933E+00 0.4736810E+01 0.6557230E-01 0.1958769E+00 -0.2572354E+00 -0.6135851E-01
147 0.490866 -1.818922 1.674625 0.4542916E-01 0.1866237E+00 0.8474755E-01 0.2135686E+01 0.2045606E-01 0.4771102E-01 -0.4876612E-01 -0.1055096E-02
148 0.792517 -2.015871 2.991545 0.1050374E+00 0.4056660E+00 0.5318803E+00 0.3972081E+01 0.2538164E-01 0.1347501E+00 -0.1680837E+00 -0.3333359E-01
149 0.609992 2.866082 1.760187 0.1710078E+00 0.6969169E+00 0.1625722E+01 0.5209453E+01 0.3355659E-01 0.2674260E+00 -0.3606227E+00 -0.9319674E-01
152 2.952376 -1.980332 0.821373 0.7325541E-01 0.2900778E+00 0.2453305E+00 0.3046713E+01 0.5581308E-02 0.8517062E-01 -0.9782180E-01 -0.1265117E-01
153 1.362939 -2.175879 -2.133116 0.6829238E-02 0.2805088E-01 0.1320103E-02 0.6038842E+00 0.6181088E+00 0.5380959E-02 -0.3749197E-02 0.1631762E-02
154 1.759493 0.530673 2.785759 0.1092022E+00 0.4520395E+00 0.6190622E+00 0.3803258E+01 0.1427362E-01 0.1469742E+00 -0.1809385E+00 -0.3396433E-01
155 1.804382 1.661730 -0.577635 0.3417144E-01 0.1386235E+00 0.4253682E-01 0.1788744E+01 0.1405693E-01 0.3343568E-01 -0.3221547E-01 0.1220209E-02
160 1.675745 -1.793823 0.434623 0.4669783E-01 0.1867394E+00 0.8867866E-01 0.2234627E+01 0.1740588E-01 0.4851043E-01 -0.5033602E-01 -0.1825586E-02
162 2.067095 2.952676 -0.836292 0.1193938E+00 0.4570908E+00 0.7028852E+00 0.4364291E+01 0.2759395E-01 0.1593017E+00 -0.2043307E+00 -0.4502898E-01
163 1.936921 -0.866882 3.050521 0.1534556E+00 0.5929000E+00 0.1228080E+01 0.5112141E+01 0.6174813E-01 0.2251079E+00 -0.3019907E+00 -0.7688286E-01
164 1.853920 -0.649430 -3.024287 0.2265330E+00 0.8513314E+00 0.2795669E+01 0.6813971E+01 0.1244193E-01 0.3835947E+00 -0.5543566E+00 -0.1707619E+00
165 1.694338 -0.614832 1.730635 0.3624031E-01 0.1485107E+00 0.4919851E-01 0.1841515E+01 0.3922468E-01 0.3614699E-01 -0.3516629E-01 0.9806993E-03
166 1.682989 0.425153 -1.830592 0.4346304E-01 0.1737577E+00 0.7485660E-01 0.2130767E+01 0.4142352E-01 0.4438616E-01 -0.4533291E-01 -0.9467428E-03
167 1.964326 0.816295 -3.057016 0.1318617E+00 0.4954390E+00 0.8650028E+00 0.4751391E+01 0.4198261E-01 0.1806575E+00 -0.2374553E+00 -0.5679778E-01
169 1.822516 -2.957502 -0.577689 0.2147189E+00 0.8208310E+00 0.2519400E+01 0.6463630E+01 0.2188413E-01 0.3578697E+00 -0.5105316E+00 -0.1526619E+00
170 1.998284 -3.004571 0.841197 0.1012391E+00 0.3832595E+00 0.4861642E+00 0.3953975E+01 0.2586677E-01 0.1270182E+00 -0.1582215E+00 -0.3120330E-01
171 2.744727 -1.821868 -0.625856 0.1432238E+00 0.5799648E+00 0.1099071E+01 0.4658399E+01 0.1361309E-01 0.2092320E+00 -0.2734727E+00 -0.6424075E-01
172 2.978873 -0.851294 2.059430 0.1752255E+00 0.6700375E+00 0.1622624E+01 0.5642996E+01 0.5984327E-01 0.2692154E+00 -0.3709214E+00 -0.1017060E+00
173 2.727540 -0.608592 -1.882411 0.1171644E+00 0.4701781E+00 0.7071543E+00 0.4111592E+01 0.9713163E-02 0.1589122E+00 -0.2002799E+00 -0.4136767E-01
174 3.192805 -0.086369 -3.265877 0.2210886E+00 0.8078524E+00 0.2594898E+01 0.6895384E+01 0.1714959E-01 0.3667443E+00 -0.5315254E+00 -0.1647812E+00
175 2.746176 0.545908 1.871809 0.1062668E+00 0.4432817E+00 0.5902050E+00 0.3706203E+01 0.1134274E-01 0.1423341E+00 -0.1738478E+00 -0.3151369E-01
176 2.987502 0.808888 -2.054539 0.6244989E-01 0.2520116E+00 0.1753472E+00 0.2687893E+01 0.4293871E-02 0.7022612E-01 -0.7744933E-01 -0.7223211E-02
177 3.211270 -3.178707 -0.090541 0.2220906E+00 0.8143242E+00 0.2626540E+01 0.6892330E+01 0.1274427E-01 0.3695787E+00 -0.5355763E+00 -0.1659976E+00
178 3.134020 0.031042 3.272076 0.2272133E+00 0.8169797E+00 0.2717542E+01 0.7136055E+01 0.4553181E-02 0.3790804E+00 -0.5539160E+00 -0.1748355E+00
179 2.830541 1.806846 0.575215 0.1507625E+00 0.6225645E+00 0.1246804E+01 0.4726988E+01 0.2775185E-01 0.2263797E+00 -0.2971183E+00 -0.7073858E-01
180 3.115517 1.990435 -0.859889 0.1865886E+00 0.7121996E+00 0.1858658E+01 0.5895038E+01 0.5730251E-01 0.2936351E+00 -0.4092202E+00 -0.1155852E+00
181 3.310039 3.159020 0.054511 0.2267313E+00 0.8132172E+00 0.2700173E+01 0.7143741E+01 0.1725983E-02 0.3775951E+00 -0.5518859E+00 -0.1742908E+00
182 -3.205449 0.091324 -3.235231 0.2206673E+00 0.8141062E+00 0.2605311E+01 0.6820698E+01 0.1907773E-01 0.3670499E+00 -0.5305732E+00 -0.1635233E+00
183 0.116574 3.257708 3.133435 0.2255527E+00 0.8141814E+00 0.2681370E+01 0.7073571E+01 0.1324138E-02 0.3756623E+00 -0.5477793E+00 -0.1721170E+00
184 -2.125870 -0.886952 -3.310724 0.2214807E+00 0.8464199E+00 0.2689119E+01 0.6600656E+01 0.1636557E-01 0.3738586E+00 -0.5361122E+00 -0.1622536E+00
185 -0.083930 -3.257111 3.172175 0.2274759E+00 0.8307641E+00 0.2758108E+01 0.7031173E+01 0.3694749E-02 0.3818459E+00 -0.5560008E+00 -0.1741549E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 147 1 13 2.390293 2.392109 29
2 129 1 24 2.011391 2.012028 27
3 127 1 26 1.849459 1.850210 24
4 148 1 33 2.045557 2.046291 29
5 139 1 39 1.892625 1.893304 26
6 185 1 41 1.736838 1.736856 22
7 134 2 13 1.715480 1.715492 22
8 115 2 14 1.693631 1.693695 24
9 136 2 15 1.716343 1.716360 22
10 122 2 16 1.722499 1.722508 22
11 142 3 15 2.367627 2.369376 29
12 126 3 23 1.960610 1.961196 28
13 132 3 25 1.917463 1.918122 26
14 141 3 34 1.979278 1.980097 28
15 144 3 40 1.933112 1.933882 28
16 124 3 43 1.735287 1.735309 25
17 125 4 16 2.434557 2.436307 32
18 140 4 22 1.896361 1.896942 28
19 149 4 27 1.839521 1.839965 24
20 131 4 35 2.126285 2.126977 29
21 111 4 38 1.937088 1.937882 27
22 183 4 44 1.740592 1.740608 23
23 160 5 13 2.381239 2.383013 29
24 171 5 18 1.909196 1.909781 25
25 169 5 28 1.758420 1.758556 24
26 152 5 29 2.193480 2.194364 29
27 170 5 39 2.062676 2.063365 26
28 177 5 45 1.746562 1.746593 23
29 155 6 15 2.509964 2.511571 30
30 179 6 20 1.886497 1.887062 24
31 109 6 27 2.099308 2.099889 29
32 180 6 31 1.815006 1.815354 24
33 162 6 40 1.993942 1.994740 26
34 181 6 46 1.738608 1.738630 24
35 92 7 16 2.358490 2.359999 30
36 77 7 19 1.820719 1.821036 25
37 57 7 25 1.981624 1.981961 27
38 78 7 32 1.940736 1.941300 26
39 96 7 38 2.010624 2.011223 28
40 64 7 47 1.751709 1.751724 25
41 95 8 14 2.365459 2.367709 29
42 59 8 17 1.871665 1.872452 27
43 93 8 26 2.104674 2.105206 28
44 58 8 30 1.891021 1.891687 26
45 84 8 37 1.964616 1.966153 26
46 56 8 48 1.736022 1.736055 24
47 97 9 14 2.348561 2.350905 30
48 66 9 19 2.200420 2.200892 28
49 99 9 23 1.938325 1.938876 27
50 62 9 30 2.039571 2.040271 27
51 184 9 36 1.746777 1.746823 23
52 182 9 49 1.748998 1.749032 23
53 72 10 16 2.436153 2.437743 32
54 83 10 17 2.066463 2.067049 28
55 98 10 24 1.890237 1.890974 28
56 69 10 32 1.980929 1.981778 29
57 89 10 35 1.853583 1.854101 27
58 70 10 50 1.736496 1.736518 24
59 165 11 13 2.484946 2.486559 30
60 175 11 20 2.026000 2.026559 26
61 154 11 22 2.017058 2.017798 28
62 172 11 29 1.840309 1.840822 22
63 163 11 33 1.891210 1.891827 26
64 178 11 51 1.737698 1.737722 23
65 166 12 15 2.409450 2.411219 29
66 173 12 18 1.990275 1.990919 25
67 164 12 21 1.739100 1.739137 24
68 176 12 31 2.257535 2.258151 27
69 167 12 34 1.955078 1.955794 27
70 174 12 42 1.748380 1.748419 23
71 76 14 21 3.302365 3.352529 37
72 130 14 28 3.223717 3.228506 35
73 68 17 19 3.196706 3.205447 35
74 153 21 28 3.058739 3.070198 33
75 107 21 36 3.202967 3.205860 35
76 123 22 24 3.228744 3.236333 35
77 102 25 27 3.230163 3.237540 35
78 138 28 52 1.944544 1.947697 27
79 101 37 52 0.992320 0.992441 23

Timing

Factor
Cpu 226321.15
System 455.89
Elapsed 228044.39


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