GENERAL INFO

Title: /AsMoW As01Mo07W04O39-3H-iso-14653500
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115659
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo7O39W4
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: -4
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 0.77
System 0.04
Elapsed 1.96

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.47
System 0.08
Elapsed 2.28

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.59
System 0.06
Elapsed 2.53

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.60

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -351.7269 eV
Kinetic Energy 407.7657 eV
Coulomb (Steric+OrbInt) Energy -124.4156 eV
XC Energy -356.1054 eV
Solvation -18.7021 eV
Total Bonding Energy -443.1843 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000079972
Orthogonalized Fragments: 0.00039273352366
SCF: 0.00022700517444

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
0.50446551 -2.60186286 -3.18120759 4.14056247

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.03142079 5.04015581 -1.78742556 12.33036261 15.30620933 1.70105818

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.431179 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.826 41.000 225.423 315.248
Internal Energy (kcal.mol-1): 0.889 0.889 138.983 140.760
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.695 225.657
G (kJ.mol-1 // kcal.mol-1) -42562.6 // -10172.7

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.077211 -2.611727 2.486822
Mo -0.068067 2.566540 2.546505
Mo 2.516326 -2.599894 0.015672
Mo 2.591110 2.540162 -0.052697
Mo -2.727362 -2.479659 -0.122362
Mo -2.562577 -0.063492 -2.610775
Mo 2.645049 0.099904 -2.558832
As -0.067098 -0.063307 -0.053324
W 0.160604 2.519368 -2.507738
W -2.562258 2.491587 0.146873
W -2.500874 0.113133 2.621817
W 2.545449 -0.192943 2.581369
O 0.956671 -1.003209 0.941210
O -1.078892 -1.004851 -1.012851
O 0.955961 0.937291 -0.989329
O -0.986172 0.948402 0.990359
O -3.027895 -1.147874 1.226919
O 3.106128 -1.112177 -1.140779
O -3.021673 1.085995 -1.127218
O 2.991185 1.203529 1.211949
O 1.363949 -1.220923 -3.101684
O 1.145029 1.193552 2.991211
O -1.141017 1.072874 -3.050271
O -1.144291 -1.131520 3.049832
O -1.168960 2.900888 -1.173764
O -1.181460 -2.991185 1.173541
O 1.118547 3.061768 1.121454
O 1.245472 -3.044791 -1.162404
O 3.428278 -1.456067 1.549701
O -3.566989 -1.528299 -1.470116
O 3.431355 1.570106 -1.477182
O -3.432250 1.486529 1.539220
O 1.470577 -1.482562 3.443627
O 1.538190 1.480799 -3.412222
O -1.528393 1.564514 3.430182
O -1.939974 -1.655875 -3.512285
O -1.634881 -3.547889 -1.389949
O -1.539010 3.407870 1.480748
O 1.560076 -3.413746 1.557881
O 1.507103 3.410580 -1.521572
O -0.230435 -3.784236 3.712202
O 3.902260 -0.092731 -3.721667
O -0.190328 3.698982 -3.727082
O 0.228408 3.786841 3.725359
O 3.781019 -3.759501 -0.207410
O 3.751778 3.770111 0.267557
O -3.764290 3.688147 -0.208266
O -3.917563 -3.659115 0.284064
O -3.790748 0.388202 -3.731425
O -3.700006 -0.186236 3.836592
O 3.712952 0.172126 3.810359
H -1.666038 -2.385985 -2.890242
H -0.665515 -3.400111 -1.236363
H 1.150529 -1.930894 -2.420920

Total CPs

Type CP Number
3,-3 54
3,+1 40
3,+3 10
3,-1 83

CP type: (3,-3) Atom

CP # x y z rho
1 0.077211 -2.611727 2.486822 0.1240648E+06
2 -0.068067 2.566540 2.546505 0.1240648E+06
3 2.516326 -2.599894 0.015672 0.1240648E+06
4 2.591110 2.540162 -0.052697 0.1240649E+06
5 -2.727362 -2.479659 -0.122362 0.1240649E+06
6 -2.562577 -0.063492 -2.610775 0.1240648E+06
7 2.645049 0.099904 -2.558832 0.1240649E+06
8 -0.067098 -0.063307 -0.053324 0.4276082E+05
9 0.160604 2.519368 -2.507738 0.4361414E+07
10 -2.562258 2.491587 0.146873 0.4361414E+07
11 -2.500874 0.113133 2.621817 0.4361414E+07
12 2.545449 -0.192943 2.581369 0.4361414E+07
13 0.956671 -1.003209 0.941210 0.3190228E+03
14 -1.078892 -1.004851 -1.012851 0.3191054E+03
15 0.955961 0.937291 -0.989329 0.3190149E+03
16 -0.986172 0.948402 0.990359 0.3189939E+03
17 -3.027895 -1.147874 1.226919 0.3189392E+03
18 3.106128 -1.112177 -1.140779 0.3190030E+03
19 -3.021673 1.085995 -1.127218 0.3189447E+03
20 2.991185 1.203529 1.211949 0.3189760E+03
21 1.363949 -1.220923 -3.101684 0.3188299E+03
22 1.145029 1.193552 2.991211 0.3189848E+03
23 -1.141017 1.072874 -3.050271 0.3189849E+03
24 -1.144291 -1.131520 3.049832 0.3189463E+03
25 -1.168960 2.900888 -1.173764 0.3188699E+03
26 -1.181460 -2.991185 1.173541 0.3190610E+03
27 1.118547 3.061768 1.121454 0.3190185E+03
28 1.245472 -3.044791 -1.162404 0.3193055E+03
29 3.428278 -1.456067 1.549701 0.3190666E+03
30 -3.566989 -1.528299 -1.470116 0.3191561E+03
31 3.431355 1.570106 -1.477182 0.3191104E+03
32 -3.432250 1.486529 1.539220 0.3189778E+03
33 1.470577 -1.482562 3.443627 0.3190309E+03
34 1.538190 1.480799 -3.412222 0.3190400E+03
35 -1.528393 1.564514 3.430182 0.3190306E+03
36 -1.939974 -1.655875 -3.512285 0.3188341E+03
37 -1.634881 -3.547889 -1.389949 0.3187970E+03
38 -1.539010 3.407870 1.480748 0.3190370E+03
39 1.560076 -3.413746 1.557881 0.3190865E+03
40 1.507103 3.410580 -1.521572 0.3190426E+03
41 -0.230435 -3.784236 3.712202 0.3194974E+03
42 3.902260 -0.092731 -3.721667 0.3194929E+03
43 -0.190328 3.698982 -3.727082 0.3193688E+03
44 0.228408 3.786841 3.725359 0.3194991E+03
45 3.781019 -3.759501 -0.207410 0.3194667E+03
46 3.751778 3.770111 0.267557 0.3195056E+03
47 -3.764290 3.688147 -0.208266 0.3193600E+03
48 -3.917563 -3.659115 0.284064 0.3194966E+03
49 -3.790748 0.388202 -3.731425 0.3195028E+03
50 -3.700006 -0.186236 3.836592 0.3193585E+03
51 3.712952 0.172126 3.810359 0.3193515E+03
52 -1.666038 -2.385985 -2.890242 0.4420575E+00
53 -0.665515 -3.400111 -1.236363 0.4477969E+00
54 1.150529 -1.930894 -2.420920 0.4319054E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.524937 -0.568081 1.674539 0.8591430E-02 0.3358282E-01 0.8849959E-03 0.7395004E+00 -0.1426042E+01 0.6631908E-02 -0.4868111E-02 0.1763797E-02
57 -2.184075 1.133484 1.322181 0.2928446E-01 0.1170943E+00 0.1937777E-01 0.1637342E+01 -0.5018485E+01 0.2750419E-01 -0.2573481E-01 0.1769384E-02
58 -2.925642 0.126543 0.201660 0.5585785E-02 0.2305784E-01 0.6019045E-03 0.5255349E+00 -0.2973166E+01 0.4347878E-02 -0.2931295E-02 0.1416583E-02
62 -1.067336 1.396167 2.178821 0.2715666E-01 0.1075935E+00 0.1507106E-01 0.1571403E+01 -0.3147801E+01 0.2497695E-01 -0.2305553E-01 0.1921427E-02
64 -2.283966 -2.212679 -2.030067 0.1177844E-01 0.5184028E-01 0.1900992E-02 0.8105104E+00 -0.1323911E+01 0.1039076E-01 -0.7821446E-02 0.2569311E-02
67 -2.928380 -0.215885 -0.140397 0.5558334E-02 0.2303402E-01 0.5700101E-03 0.5217765E+00 -0.2400767E+01 0.4339779E-02 -0.2921052E-02 0.1418726E-02
71 -0.611202 -1.668716 0.515412 0.9013281E-02 0.3416078E-01 0.1019324E-02 0.7874511E+00 -0.1562713E+01 0.6814294E-02 -0.5088393E-02 0.1725901E-02
72 -2.301565 -1.071539 -1.399101 0.2597714E-01 0.1019809E+00 0.1332361E-01 0.1539619E+01 -0.2891415E+01 0.2353897E-01 -0.2158272E-01 0.1956253E-02
73 -0.562581 0.509592 -1.687553 0.9116726E-02 0.3538071E-01 0.1044993E-02 0.7748984E+00 -0.1500368E+01 0.7039138E-02 -0.5233098E-02 0.1806040E-02
74 0.498551 1.684366 0.500972 0.7733796E-02 0.3028994E-01 0.7089032E-03 0.6880753E+00 -0.1411044E+01 0.5916730E-02 -0.4260975E-02 0.1655755E-02
78 -1.713645 -0.552848 0.555093 0.8996993E-02 0.3442420E-01 0.9895001E-03 0.7790732E+00 -0.1500735E+01 0.6854823E-02 -0.5103597E-02 0.1751226E-02
84 -0.571091 1.585464 -0.535577 0.9533594E-02 0.3713538E-01 0.1125177E-02 0.7954014E+00 -0.1470646E+01 0.7419961E-02 -0.5556076E-02 0.1863885E-02
86 0.418612 -1.746884 -0.705974 0.7324323E-02 0.2789915E-01 0.7813148E-03 0.6822883E+00 -0.1860260E+01 0.5442995E-02 -0.3911202E-02 0.1531793E-02
87 -1.697157 0.532831 -0.497353 0.9832828E-02 0.3785052E-01 0.1201961E-02 0.8216220E+00 -0.1506956E+01 0.7604203E-02 -0.5745778E-02 0.1858426E-02
88 -1.756018 1.651200 -1.777393 0.1200383E-01 0.5943536E-01 0.2361236E-02 0.7296280E+00 -0.1256690E+01 0.1171280E-01 -0.8566755E-02 0.3146042E-02
91 -1.755556 -1.742077 1.787252 0.1194885E-01 0.5940576E-01 0.2363876E-02 0.7244270E+00 -0.1261058E+01 0.1169409E-01 -0.8536741E-02 0.3157349E-02
95 -1.541783 -2.029753 -1.924973 0.1152223E-01 0.5113934E-01 0.1924676E-02 0.7920499E+00 -0.1353758E+01 0.1021093E-01 -0.7637021E-02 0.2573907E-02
99 -0.206977 2.891198 0.166532 0.5485985E-02 0.2284818E-01 0.5620952E-03 0.5146587E+00 -0.2314217E+01 0.4297988E-02 -0.2883932E-02 0.1414056E-02
101 0.068037 -2.939289 0.042338 0.4725203E-02 0.1840465E-01 0.4058956E-03 0.4981801E+00 -0.4010553E+01 0.3449476E-02 -0.2297790E-02 0.1151686E-02
106 -1.053908 2.153472 1.403552 0.2727464E-01 0.1075972E+00 0.1461072E-01 0.1582743E+01 -0.2780228E+01 0.2502865E-01 -0.2315800E-01 0.1870653E-02
108 -0.343977 -1.300184 -2.721228 0.3479363E-02 0.1379556E-01 0.1519046E-03 0.3990617E+00 -0.1403235E+01 0.2528647E-02 -0.1608403E-02 0.9202435E-03
110 2.964706 -0.090188 0.161206 0.4920244E-02 0.1991282E-01 0.4648070E-03 0.4925589E+00 -0.3527933E+01 0.3727479E-02 -0.2476754E-02 0.1250725E-02
111 2.175037 -1.431007 1.016906 0.2545395E-01 0.9866391E-01 0.1179040E-01 0.1538321E+01 -0.2460418E+01 0.2276801E-01 -0.2087005E-01 0.1897962E-02
113 0.524917 0.489195 1.668217 0.8002227E-02 0.3170999E-01 0.7771713E-03 0.6957212E+00 -0.1411572E+01 0.6204219E-02 -0.4480941E-02 0.1723278E-02
119 -0.120809 0.153577 2.918228 0.5385107E-02 0.2200501E-01 0.5977276E-03 0.5181023E+00 -0.7566758E+01 0.4142537E-02 -0.2783821E-02 0.1358716E-02
120 2.175847 1.134883 -1.308726 0.2519184E-01 0.1011332E+00 0.1487375E-01 0.1475093E+01 -0.8289594E+01 0.2307140E-01 -0.2085950E-01 0.2211898E-02
122 1.917301 -1.765732 -1.729096 0.1381599E-01 0.6566765E-01 0.3243534E-02 0.8347668E+00 -0.1383019E+01 0.1322866E-01 -0.1004040E-01 0.3188255E-02
124 -0.186023 -2.318864 -1.114680 0.7297094E-02 0.2864442E-01 0.7902465E-03 0.6604242E+00 -0.1729758E+01 0.5562298E-02 -0.3963491E-02 0.1598807E-02
127 0.156871 2.886918 -0.189242 0.5525036E-02 0.2280669E-01 0.5852039E-03 0.5217264E+00 -0.2804746E+01 0.4296900E-02 -0.2892128E-02 0.1404772E-02
130 1.701652 -0.545374 -0.545262 0.8032328E-02 0.3128339E-01 0.7588806E-03 0.7096351E+00 -0.1413832E+01 0.6138890E-02 -0.4456932E-02 0.1681958E-02
132 0.486749 -0.773889 -1.759267 0.5941379E-02 0.2311372E-01 0.5124722E-03 0.5810613E+00 -0.1743033E+01 0.4411891E-02 -0.3045351E-02 0.1366540E-02
133 0.164945 -0.137095 2.946085 0.5316623E-02 0.2178134E-01 0.5212508E-03 0.5123755E+00 -0.2446244E+01 0.4095233E-02 -0.2745131E-02 0.1350102E-02
138 1.667487 0.520773 0.531557 0.7596753E-02 0.2993360E-01 0.6912858E-03 0.6758250E+00 -0.1409115E+01 0.5831845E-02 -0.4180290E-02 0.1651555E-02
139 1.725012 1.809806 1.744595 0.1223736E-01 0.6127690E-01 0.2515301E-02 0.7307952E+00 -0.1259029E+01 0.1207869E-01 -0.8838147E-02 0.3240539E-02
142 0.332930 -1.579017 -1.652170 0.6039944E-02 0.2372509E-01 0.5768315E-03 0.5818266E+00 -0.1945186E+01 0.4529343E-02 -0.3127414E-02 0.1401929E-02
148 1.071289 -1.369948 2.163255 0.2628917E-01 0.1037199E+00 0.1432934E-01 0.1544232E+01 -0.3476677E+01 0.2396031E-01 -0.2199063E-01 0.1969677E-02
149 1.373159 -2.194003 1.064712 0.2729013E-01 0.1090065E+00 0.1634000E-01 0.1563760E+01 -0.4206753E+01 0.2527025E-01 -0.2328888E-01 0.1981375E-02
150 1.448879 0.990744 -2.160356 0.2752953E-01 0.1097313E+00 0.1499090E-01 0.1576210E+01 -0.2683317E+01 0.2549520E-01 -0.2355757E-01 0.1937627E-02
151 1.441191 2.137234 -1.003134 0.2569534E-01 0.9987748E-01 0.1165474E-01 0.1543724E+01 -0.2279557E+01 0.2307055E-01 -0.2117173E-01 0.1898821E-02
161 2.954223 0.159282 -0.085080 0.4933078E-02 0.2020489E-01 0.4946234E-03 0.4875508E+00 -0.5093527E+01 0.3777937E-02 -0.2504651E-02 0.1273286E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 2.341149 0.014521 0.028082 0.4185763E-02 0.1703473E-01 0.1338802E-03 0.4397800E+00 -0.2846630E+00 0.3151270E-02 -0.2043856E-02 0.1107414E-02
60 1.045285 -1.133196 -1.217054 0.4510367E-02 0.1736315E-01 0.1364609E-03 0.4886572E+00 -0.5255878E+00 0.3247385E-02 -0.2153982E-02 0.1093403E-02
83 -1.955252 -1.960690 -1.874796 0.1070005E-01 0.4817340E-01 0.9087398E-03 0.7432165E+00 -0.4509329E+00 0.9520704E-02 -0.6998056E-02 0.2522647E-02
85 -1.141283 1.061009 -1.165909 0.5599817E-02 0.2186268E-01 0.1732564E-03 0.5565867E+00 -0.2038203E+00 0.4150799E-02 -0.2835929E-02 0.1314870E-02
90 -1.145839 -1.121011 1.142667 0.5240891E-02 0.2031323E-01 0.1498577E-03 0.5364255E+00 -0.1973774E+00 0.3839561E-02 -0.2600814E-02 0.1238747E-02
103 -0.072640 -2.391866 -0.129363 0.4082126E-02 0.1616096E-01 0.1216871E-03 0.4445870E+00 -0.4288983E+00 0.2992866E-02 -0.1945493E-02 0.1047374E-02
109 1.082027 1.099428 1.071916 0.4541343E-02 0.1789562E-01 0.1178212E-03 0.4795569E+00 -0.1666376E+00 0.3340186E-02 -0.2206466E-02 0.1133720E-02
112 0.045463 -0.029120 2.315659 0.4534333E-02 0.1853774E-01 0.1568206E-03 0.4617555E+00 -0.3292058E+00 0.3446286E-02 -0.2258137E-02 0.1188149E-02
114 -2.371836 -0.016426 0.062840 0.4937726E-02 0.2026681E-01 0.2023199E-03 0.4868247E+00 -0.3145701E+00 0.3788901E-02 -0.2511100E-02 0.1277802E-02
129 -0.005762 2.274046 0.017542 0.4689706E-02 0.1919258E-01 0.1690441E-03 0.4717615E+00 -0.2892337E+00 0.3576026E-02 -0.2353908E-02 0.1222118E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -1.788027 -0.520865 -1.771738 0.4701391E-01 0.1912227E+00 0.9191079E-01 0.2206909E+01 0.1335359E-01 0.4945425E-01 -0.5110281E-01 -0.1648569E-02
61 -1.774161 -0.554983 2.831521 0.1591118E+00 0.6629825E+00 0.1434329E+01 0.4856035E+01 0.2295486E-01 0.2446415E+00 -0.3235374E+00 -0.7889588E-01
63 -3.362938 -3.110938 0.094089 0.2350488E+00 0.8592327E+00 0.2963953E+01 0.7179579E+01 0.2103231E-02 0.4002442E+00 -0.5856802E+00 -0.1854360E+00
65 -3.068149 -0.827241 -2.000345 0.9017201E-01 0.3379340E+00 0.3704941E+00 0.3697438E+01 0.1158502E-02 0.1083844E+00 -0.1322853E+00 -0.2390092E-01
66 -3.219812 0.176509 -3.209649 0.2358787E+00 0.8618893E+00 0.2984724E+01 0.7199619E+01 0.2703075E-02 0.4022013E+00 -0.5889303E+00 -0.1867290E+00
68 -2.930894 -0.022386 0.054621 0.5612890E-02 0.2263182E-01 0.7005090E-03 0.5397647E+00 0.2905827E+01 0.4280965E-02 -0.2903974E-02 0.1376991E-02
69 -3.149671 -0.048025 3.278916 0.2468027E+00 0.9062670E+00 0.3299829E+01 0.7383690E+01 0.2054439E-02 0.4298610E+00 -0.6331552E+00 -0.2032942E+00
70 -2.976951 0.840553 2.035028 0.1299709E+00 0.5111330E+00 0.8747011E+00 0.4495964E+01 0.2864280E-01 0.1809403E+00 -0.2340974E+00 -0.5315706E-01
75 -1.865815 -1.705795 -0.550860 0.4590779E-01 0.1882639E+00 0.8668045E-01 0.2154385E+01 0.1103876E-01 0.4827702E-01 -0.4948807E-01 -0.1211049E-02
76 -3.154218 -1.964992 -0.840248 0.1693375E+00 0.6595233E+00 0.1527970E+01 0.5415495E+01 0.9771476E-01 0.2587391E+00 -0.3525973E+00 -0.9385826E-01
77 -2.865923 -1.774891 0.592579 0.1381342E+00 0.5766138E+00 0.1045283E+01 0.4411268E+01 0.1851446E-01 0.2020856E+00 -0.2600177E+00 -0.5793210E-01
79 -2.790027 1.738924 -0.530459 0.1351980E+00 0.5690527E+00 0.1015537E+01 0.4312653E+01 0.1670991E-01 0.1970974E+00 -0.2519316E+00 -0.5483423E-01
80 -3.008339 1.944156 0.887481 0.1497920E+00 0.5860815E+00 0.1191027E+01 0.4967479E+01 0.4518481E-01 0.2189864E+00 -0.2914524E+00 -0.7246602E-01
81 -3.212473 3.138841 -0.044421 0.2468632E+00 0.9101118E+00 0.3310741E+01 0.7355501E+01 0.2289494E-02 0.4306157E+00 -0.6337034E+00 -0.2030877E+00
82 -2.126042 -3.026075 -0.774286 0.1255442E+00 0.4468855E+00 0.7456655E+00 0.4853757E+01 0.1147264E+00 0.1648590E+00 -0.2179966E+00 -0.5313761E-01
89 -1.679605 -2.763147 -2.355446 0.2973952E-01 0.8893994E-01 0.3319630E-01 0.2211768E+01 0.3177685E-01 0.2301976E-01 -0.2380453E-01 -0.7847746E-03
92 -2.230336 -0.918260 -3.054002 0.1407647E+00 0.5259281E+00 0.1001976E+01 0.4990871E+01 0.1360222E+00 0.1970230E+00 -0.2625639E+00 -0.6554096E-01
93 -2.005035 2.963400 0.857486 0.1538746E+00 0.6045618E+00 0.1266431E+01 0.5036368E+01 0.5075055E-01 0.2276268E+00 -0.3041131E+00 -0.7648634E-01
94 -1.726597 -2.220492 -3.028185 0.3180103E+00 -0.1619249E+01 0.5636746E+01 -0.6305237E+01 0.3021783E-02 0.1555314E+00 -0.7158750E+00 -0.5603437E+00
96 -1.738550 1.682075 0.557391 0.5136615E-01 0.2068210E+00 0.1072780E+00 0.2364904E+01 0.1332712E-01 0.5484983E-01 -0.5799441E-01 -0.3144577E-02
97 -1.818254 2.694263 -0.552721 0.1317085E+00 0.5554508E+00 0.9664699E+00 0.4229842E+01 0.1061389E-01 0.1904697E+00 -0.2420766E+00 -0.5160697E-01
98 -1.972340 0.885965 3.034413 0.1497359E+00 0.5895785E+00 0.1197226E+01 0.4934936E+01 0.4594280E-01 0.2194936E+00 -0.2915926E+00 -0.7209896E-01
100 0.005376 -3.261748 -1.215209 0.2352760E-01 0.7970631E-01 0.2281094E-01 0.1670128E+01 0.5897847E-02 0.1883104E-01 -0.1773550E-01 0.1095537E-02
102 -1.913252 -2.731133 0.554654 0.9328848E-01 0.3832274E+00 0.4366642E+00 0.3450404E+01 0.1492379E-01 0.1189666E+00 -0.1421264E+00 -0.2315978E-01
104 1.739914 1.708706 -0.514207 0.3733150E-01 0.1524994E+00 0.5275604E-01 0.1884245E+01 0.1420067E-01 0.3738934E-01 -0.3665381E-01 0.7355244E-03
105 -0.285721 -1.406218 -3.239330 0.3942825E-02 0.1497668E-01 0.3802919E-03 0.4527690E+00 0.9831219E-01 0.2778655E-02 -0.1813139E-02 0.9655163E-03
107 0.890037 1.953373 -2.972241 0.1415705E+00 0.5545244E+00 0.1053520E+01 0.4778746E+01 0.3932233E-01 0.2028345E+00 -0.2670380E+00 -0.6420344E-01
115 -0.883262 -3.431278 -1.268741 0.3246594E+00 -0.1687873E+01 0.5886404E+01 -0.6261140E+01 0.5080799E-02 0.1590215E+00 -0.7400113E+00 -0.5809897E+00
116 0.506422 -1.773536 1.681820 0.4481911E-01 0.1846778E+00 0.8224942E-01 0.2110104E+01 0.1109944E-01 0.4701670E-01 -0.4786394E-01 -0.8472391E-03
117 -0.528469 1.750568 -2.779487 0.1140968E+00 0.4775793E+00 0.6999742E+00 0.3872787E+01 0.1418851E-01 0.1566617E+00 -0.1939285E+00 -0.3726684E-01
118 -0.520444 1.725475 1.735621 0.4171233E-01 0.1725390E+00 0.6967856E-01 0.2003703E+01 0.1280024E-01 0.4316137E-01 -0.4318799E-01 -0.2662119E-04
121 -0.838630 2.026476 2.991056 0.1231941E+00 0.4835441E+00 0.7682422E+00 0.4346705E+01 0.3965462E-01 0.1681666E+00 -0.2154473E+00 -0.4728063E-01
123 -0.562145 -1.827036 2.767801 0.1137799E+00 0.4710608E+00 0.6807621E+00 0.3908221E+01 0.9651000E-02 0.1552189E+00 -0.1926725E+00 -0.3745367E-01
125 0.138312 -1.980615 -1.050441 0.7954277E-02 0.3041453E-01 0.1505395E-02 0.7181248E+00 0.5417997E+00 0.5979147E-02 -0.4354663E-02 0.1624484E-02
126 0.246752 -1.186309 -1.911794 0.6450877E-02 0.2550918E-01 0.9849985E-03 0.6038762E+00 0.4490931E+00 0.4893380E-02 -0.3409464E-02 0.1483916E-02
128 -0.000192 2.891219 -0.038536 0.5557947E-02 0.2231937E-01 0.6968829E-03 0.5384210E+00 0.2561923E+01 0.4220612E-02 -0.2861382E-02 0.1359230E-02
131 1.799829 0.540614 2.782395 0.1161929E+00 0.4885220E+00 0.7322955E+00 0.3902670E+01 0.1783740E-01 0.1608595E+00 -0.1995885E+00 -0.3872901E-01
134 -0.028418 3.157131 -3.167382 0.2469934E+00 0.9179739E+00 0.3336455E+01 0.7298915E+01 0.2645993E-02 0.4321712E+00 -0.6348489E+00 -0.2026777E+00
135 0.089345 3.219268 3.177017 0.2365157E+00 0.8476901E+00 0.2957841E+01 0.7353194E+01 0.2263271E-02 0.4009996E+00 -0.5900767E+00 -0.1890771E+00
136 0.544418 1.687683 -1.712666 0.5484632E-01 0.2216620E+00 0.1264926E+00 0.2461319E+01 0.1457958E-01 0.5967619E-01 -0.6393689E-01 -0.4260701E-02
137 0.423016 0.419401 -0.504955 0.1811333E+00 0.4840815E+00 0.1253599E+01 0.8254519E+01 0.4274254E-02 0.2471744E+00 -0.3733285E+00 -0.1261540E+00
140 0.861898 -3.014852 1.984612 0.1412250E+00 0.5474520E+00 0.1024197E+01 0.4820804E+01 0.6503468E-01 0.2012070E+00 -0.2655509E+00 -0.6434396E-01
141 0.808920 -2.004477 2.968490 0.1081010E+00 0.4208105E+00 0.5710914E+00 0.4017068E+01 0.2309911E-01 0.1405694E+00 -0.1759363E+00 -0.3536681E-01
143 1.809161 2.797018 0.566764 0.1275576E+00 0.5296721E+00 0.8746830E+00 0.4205166E+01 0.5869547E-02 0.1810853E+00 -0.2297526E+00 -0.4866729E-01
144 0.574021 1.835061 2.764408 0.1510750E+00 0.6347350E+00 0.1274467E+01 0.4652380E+01 0.2506586E-01 0.2288320E+00 -0.2989803E+00 -0.7014827E-01
145 0.880109 2.978620 -1.970893 0.1626937E+00 0.6382543E+00 0.1428999E+01 0.5234845E+01 0.5953715E-01 0.2455908E+00 -0.3316180E+00 -0.8602722E-01
146 0.559905 2.809745 1.788956 0.1391015E+00 0.5770947E+00 0.1055383E+01 0.4459151E+01 0.1416624E-01 0.2034055E+00 -0.2625373E+00 -0.5913179E-01
147 0.424818 -0.516088 0.425723 0.1816758E+00 0.4847704E+00 0.1262100E+01 0.8283978E+01 0.2756164E-02 0.2481212E+00 -0.3750498E+00 -0.1269286E+00
152 1.202731 -2.289944 -1.992381 0.4668361E-01 0.1264138E+00 0.9137895E-01 0.3299332E+01 0.1052046E-01 0.3844735E-01 -0.4529125E-01 -0.6843898E-02
153 1.199034 -1.769817 -2.572113 0.3080757E+00 -0.1529362E+01 0.5222550E+01 -0.6331870E+01 0.4257230E-02 0.1485947E+00 -0.6795299E+00 -0.5309352E+00
154 1.705034 -1.767638 0.469802 0.4283368E-01 0.1751917E+00 0.7374222E-01 0.2062569E+01 0.6496833E-02 0.4425466E-01 -0.4471140E-01 -0.4567350E-03
155 1.767211 0.510637 -1.744146 0.3911774E-01 0.1607890E+00 0.5925704E-01 0.1931878E+01 0.2274086E-01 0.3974087E-01 -0.3928449E-01 0.4563840E-03
156 2.765406 0.546215 1.852369 0.1180114E+00 0.4952639E+00 0.7592814E+00 0.3950477E+01 0.1766144E-01 0.1640660E+00 -0.2043161E+00 -0.4025005E-01
157 1.835354 -2.829182 -0.609847 0.1992074E+00 0.7630311E+00 0.2142444E+01 0.6136396E+01 0.8853103E-02 0.3222661E+00 -0.4537744E+00 -0.1315083E+00
158 2.003533 -3.007150 0.829649 0.1207750E+00 0.4628991E+00 0.7260622E+00 0.4392938E+01 0.3205319E-01 0.1618785E+00 -0.2080322E+00 -0.4615371E-01
159 2.006940 2.977104 -0.822407 0.1107536E+00 0.4325011E+00 0.6050749E+00 0.4069635E+01 0.2379230E-01 0.1454219E+00 -0.1827186E+00 -0.3729664E-01
160 2.048910 0.828062 -2.987812 0.1277020E+00 0.5004772E+00 0.8330855E+00 0.4458872E+01 0.4068002E-01 0.1763947E+00 -0.2276701E+00 -0.5127539E-01
162 3.004349 -0.868355 2.017911 0.1796266E+00 0.6971660E+00 0.1753104E+01 0.5652337E+01 0.5342656E-01 0.2803867E+00 -0.3864819E+00 -0.1060952E+00
163 2.867247 -0.544689 -1.806807 0.1388358E+00 0.5683249E+00 0.1037009E+01 0.4513558E+01 0.1602242E-01 0.2016028E+00 -0.2611244E+00 -0.5952158E-01
164 2.958876 0.062727 0.011499 0.4938544E-02 0.1983082E-01 0.5278363E-03 0.4976653E+00 0.5999004E+01 0.3716350E-02 -0.2474994E-02 0.1241355E-02
165 3.177149 0.004045 3.246265 0.2461489E+00 0.8985336E+00 0.3268289E+01 0.7414387E+01 0.2799262E-02 0.4273421E+00 -0.6300508E+00 -0.2027087E+00
166 3.039988 0.872205 -1.976559 0.1202821E+00 0.4834427E+00 0.7469059E+00 0.4177693E+01 0.2980646E-01 0.1647269E+00 -0.2085932E+00 -0.4386624E-01
167 2.784706 1.828658 0.617178 0.1514010E+00 0.6400754E+00 0.1287523E+01 0.4630167E+01 0.2940032E-01 0.2301649E+00 -0.3003110E+00 -0.7014605E-01
168 3.015275 2.016064 -0.807533 0.1437170E+00 0.5629254E+00 0.1077404E+01 0.4826985E+01 0.4982131E-01 0.2070389E+00 -0.2733465E+00 -0.6630756E-01
169 2.810869 -1.810741 -0.591823 0.1216613E+00 0.4966035E+00 0.7787965E+00 0.4144994E+01 0.1320352E-01 0.1685347E+00 -0.2129185E+00 -0.4438382E-01
170 2.974505 -1.988578 0.818862 0.8748805E-01 0.3470603E+00 0.3637132E+00 0.3423387E+01 0.1441095E-02 0.1073485E+00 -0.1279319E+00 -0.2058339E-01
171 3.211827 3.198392 0.117767 0.2373303E+00 0.8447073E+00 0.2965579E+01 0.7421567E+01 0.4381135E-03 0.4019950E+00 -0.5928132E+00 -0.1908182E+00
172 3.317483 -0.002479 -3.180983 0.2360191E+00 0.8426690E+00 0.2935153E+01 0.7371142E+01 0.9812504E-03 0.3992545E+00 -0.5878418E+00 -0.1885873E+00
173 -1.710164 0.520456 1.766822 0.4924182E-01 0.1975968E+00 0.9687233E-01 0.2307048E+01 0.1321667E-01 0.5192719E-01 -0.5445518E-01 -0.2527989E-02
174 -2.790087 0.540527 -1.822016 0.1345751E+00 0.5635761E+00 0.9910853E+00 0.4321174E+01 0.8447652E-02 0.1954006E+00 -0.2499072E+00 -0.5450659E-01
175 -2.765327 -0.555984 1.875051 0.1352825E+00 0.5694886E+00 0.1025683E+01 0.4313844E+01 0.1120633E-01 0.1972766E+00 -0.2521811E+00 -0.5490449E-01
176 -1.807516 0.541349 -2.825570 0.1560896E+00 0.6481264E+00 0.1355203E+01 0.4811089E+01 0.2724994E-01 0.2379458E+00 -0.3138600E+00 -0.7591422E-01
177 -0.841887 2.987482 1.972816 0.1168484E+00 0.4548178E+00 0.6780414E+00 0.4231366E+01 0.3108308E-01 0.1559905E+00 -0.1982765E+00 -0.4228603E-01
178 -0.509784 0.422848 0.448019 0.1770372E+00 0.4697311E+00 0.1183930E+01 0.8188504E+01 0.1328758E-02 0.2385550E+00 -0.3596772E+00 -0.1211222E+00
179 -0.594373 -2.792078 1.788760 0.1621839E+00 0.6736803E+00 0.1463813E+01 0.4933695E+01 0.3616564E-01 0.2507689E+00 -0.3331178E+00 -0.8234884E-01
180 -0.547969 2.705803 -1.793760 0.1461125E+00 0.6190011E+00 0.1211075E+01 0.4512327E+01 0.1192690E-01 0.2195475E+00 -0.2843447E+00 -0.6479723E-01
181 -0.560141 -0.515970 -0.515707 0.1927502E+00 0.5291168E+00 0.1451157E+01 0.8376317E+01 0.1869568E-01 0.2728549E+00 -0.4134306E+00 -0.1405757E+00
182 -0.086170 -3.238394 3.142332 0.2356028E+00 0.8521678E+00 0.2954451E+01 0.7267560E+01 0.4806238E-02 0.4000772E+00 -0.5871124E+00 -0.1870352E+00
183 -0.066150 0.098177 2.924626 0.5386464E-02 0.2174818E-01 0.6296203E-03 0.5244410E+00 0.7456496E+01 0.4099931E-02 -0.2762818E-02 0.1337113E-02
184 1.713355 -0.584442 1.724181 0.4378884E-01 0.1753143E+00 0.7301118E-01 0.2138299E+01 0.2394187E-01 0.4483881E-01 -0.4584904E-01 -0.1010238E-02
185 1.967822 -0.605761 -2.815892 0.1454863E+00 0.5468682E+00 0.1079584E+01 0.5071084E+01 0.1151107E+00 0.2066953E+00 -0.2766736E+00 -0.6997826E-01
186 1.960007 -0.880589 3.025807 0.1646690E+00 0.6426211E+00 0.1461445E+01 0.5304907E+01 0.5288812E-01 0.2491470E+00 -0.3376388E+00 -0.8849178E-01
187 3.192542 -3.220145 -0.102665 0.2317198E+00 0.8403455E+00 0.2854850E+01 0.7168482E+01 0.1148782E-01 0.3910576E+00 -0.5720289E+00 -0.1809713E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 116 1 13 2.397853 2.399568 30
2 123 1 24 2.000016 2.000590 26
3 179 1 26 1.858211 1.858841 25
4 141 1 33 2.032721 2.033552 27
5 140 1 39 1.924852 1.925603 26
6 182 1 41 1.723653 1.723669 23
7 147 2 13 1.708981 1.708996 22
8 181 2 14 1.682535 1.682579 23
9 137 2 15 1.709956 1.709976 22
10 178 2 16 1.719746 1.719750 22
11 136 3 15 2.332622 2.334331 30
12 117 3 23 2.020125 2.020454 26
13 180 3 25 1.921662 1.922100 28
14 107 3 34 1.947937 1.948584 27
15 145 3 40 1.892047 1.892557 28
16 134 3 43 1.732467 1.732473 23
17 118 4 16 2.425464 2.427036 30
18 144 4 22 1.885327 1.885813 30
19 146 4 27 1.919394 1.919934 29
20 121 4 35 1.979266 1.980092 28
21 177 4 38 2.001836 2.002794 28
22 135 4 44 1.722420 1.722432 24
23 154 5 13 2.416309 2.417818 31
24 169 5 18 1.974474 1.974991 27
25 157 5 28 1.789096 1.789265 24
26 170 5 29 2.119727 2.120591 29
27 158 5 39 1.988763 1.989550 26
28 187 5 45 1.730289 1.730317 24
29 104 6 15 2.473902 2.475492 33
30 167 6 20 1.883077 1.883570 30
31 143 6 27 1.954263 1.954855 29
32 168 6 31 1.917336 1.918067 27
33 159 6 40 2.022447 2.023256 29
34 171 6 46 1.721188 1.721200 25
35 96 7 16 2.361554 2.363145 30
36 79 7 19 1.951937 1.952411 27
37 97 7 25 1.962878 1.963229 28
38 80 7 32 1.925008 1.925619 27
39 93 7 38 1.914637 1.915215 29
40 81 7 47 1.732848 1.732854 23
41 75 8 14 2.384425 2.386727 30
42 77 8 17 1.919514 1.920184 26
43 102 8 26 2.081067 2.081630 27
44 76 8 30 1.851081 1.851683 25
45 82 8 37 1.985298 1.986894 27
46 63 8 48 1.724203 1.724227 23
47 59 9 14 2.375045 2.377052 30
48 174 9 19 1.932105 1.932649 29
49 176 9 23 1.872250 1.872713 27
50 65 9 30 2.110830 2.111590 29
51 92 9 36 1.932884 1.934565 28
52 66 9 49 1.722872 1.722887 23
53 173 10 16 2.377741 2.379388 30
54 175 10 17 1.952852 1.953314 27
55 61 10 24 1.890151 1.890669 27
56 70 10 32 1.981337 1.981980 27
57 98 10 35 1.925014 1.925614 28
58 69 10 50 1.732979 1.732985 23
59 184 11 13 2.422987 2.424922 29
60 156 11 20 2.006023 2.006448 27
61 131 11 22 2.012838 2.013294 27
62 162 11 29 1.854510 1.854936 24
63 186 11 33 1.887314 1.887840 26
64 165 11 51 1.734000 1.734005 22
65 155 12 15 2.453075 2.454691 31
66 163 12 18 1.921616 1.922310 27
67 185 12 21 1.918460 1.919790 26
68 166 12 31 1.987395 1.988227 28
69 160 12 34 1.964761 1.965593 26
70 172 12 42 1.723332 1.723343 23
71 126 14 21 3.221395 3.273172 35
72 125 14 28 3.096189 3.102562 35
73 68 17 19 3.245331 3.252474 35
74 164 18 20 3.303186 3.310137 35
75 105 21 36 3.357631 3.362835 37
76 153 21 54 1.006502 1.006609 19
77 183 22 24 3.263492 3.277472 35
78 128 25 27 3.244471 3.251382 35
79 100 28 53 1.945146 1.946932 28
80 152 28 54 1.683343 1.687958 25
81 94 36 52 0.997516 0.997638 23
82 89 37 52 1.897860 1.904993 30
83 115 37 53 0.992521 0.992668 24

Timing

Factor
Cpu 275882.78
System 700.42
Elapsed 277874.29


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