GENERAL INFO

Title: /SiMoW Si01Mo02W07O34-1H-iso-480
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114667
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo2O34SiW7
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: -9
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 0.31
System 0.04
Elapsed 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.56
System 0.02
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.02
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.04
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.19
System 0.03
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -303.5456 eV
Kinetic Energy 351.3154 eV
Coulomb (Steric+OrbInt) Energy 10.7055 eV
XC Energy -360.4832 eV
Solvation -101.3705 eV
Total Bonding Energy -403.3784 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000066807
Orthogonalized Fragments: 0.00037343175402
SCF: 0.00025469641585

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
-24.09585534 -18.81685540 -1.41782173 30.60546536

Quadrupole moment

XX YY ZZ XY XZ YZ
49.27984226 63.50471665 -1.62245944 -0.93702161 7.89526162 -48.34282065

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.352591 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.730 40.678 199.536 288.944
Internal Energy (kcal.mol-1): 0.889 0.889 108.926 110.704
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 184.609 190.571
G (kJ.mol-1 // kcal.mol-1) -38814.9 // -9277

QTAIM

Geometry in the CP search

Atom x y z
W 1.705226 -2.566334 1.698979
W -1.796665 2.469915 -1.898189
W 1.685498 2.546479 1.882831
W 1.694078 2.561371 -1.913959
W -1.776135 2.452747 1.843314
W -0.112322 0.085701 3.612934
W 3.589197 -0.138165 -0.012218
O 2.602053 -3.687341 -2.822990
O 2.860243 3.779456 -2.463600
O -2.816511 3.755449 2.455019
O 1.177640 -1.055151 0.002865
O -1.557659 -0.848165 0.110751
O -0.105342 0.925484 -1.360640
O -0.064590 0.941948 1.370138
O -1.455501 -1.033685 3.317008
O 1.286883 -1.138635 -2.907733
O -2.928343 1.125386 1.467950
O 2.917313 1.166977 -1.281297
O -1.416225 -1.067703 -3.254226
O 2.914466 1.173731 1.311640
O -3.116276 1.319152 -1.619002
O 1.235864 -1.126414 2.914799
O -1.635963 2.979660 -0.027646
O 0.089350 -3.288973 1.670843
O 1.600911 3.005110 -0.002393
O 0.095609 -3.282293 -1.704802
O 3.516874 -1.437395 -1.346135
O 0.150708 -0.138140 -5.346904
O 1.443993 1.558258 -3.472268
O -1.285767 1.657502 3.581993
O 3.469495 -1.425354 1.351666
O -1.251891 1.642769 -3.591027
O 1.392879 1.576152 3.476848
O 0.145632 -0.087479 5.362075
O 0.009412 3.457149 2.096083
O 2.251215 -3.416328 0.001854
O 0.071905 3.479425 -2.133361
O 2.580228 -3.643390 2.811689
O 5.315184 0.261105 0.010210
O -2.664368 3.883667 -2.540971
O 2.805127 3.794760 2.459221
Mo 1.729335 -2.617885 -1.713685
Mo -0.089137 0.039982 -3.601015
Si -0.119866 -0.027162 0.006359
H -2.168457 -0.220844 0.595093

Total CPs

Type CP Number
3,-3 45
3,+1 34
3,+3 10
3,-1 68

CP type: (3,-3) Atom

CP # x y z rho
1 1.705226 -2.566334 1.698979 0.4361415E+07
2 -1.796665 2.469915 -1.898189 0.4361415E+07
3 1.685498 2.546479 1.882831 0.4361415E+07
4 1.694078 2.561371 -1.913959 0.4361415E+07
5 -1.776135 2.452747 1.843314 0.4361415E+07
6 -0.112322 0.085701 3.612934 0.4361415E+07
7 3.589197 -0.138165 -0.012218 0.4361415E+07
8 2.602053 -3.687341 -2.822990 0.3192726E+03
9 2.860243 3.779456 -2.463600 0.3191523E+03
10 -2.816511 3.755449 2.455019 0.3191601E+03
11 1.177640 -1.055151 0.002865 0.3186889E+03
12 -1.557659 -0.848165 0.110751 0.3185749E+03
13 -0.105342 0.925484 -1.360640 0.3187052E+03
14 -0.064590 0.941948 1.370138 0.3186909E+03
15 -1.455501 -1.033685 3.317008 0.3192144E+03
16 1.286883 -1.138635 -2.907733 0.3189595E+03
17 -2.928343 1.125386 1.467950 0.3191550E+03
18 2.917313 1.166977 -1.281297 0.3188554E+03
19 -1.416225 -1.067703 -3.254226 0.3193530E+03
20 2.914466 1.173731 1.311640 0.3188612E+03
21 -3.116276 1.319152 -1.619002 0.3192130E+03
22 1.235864 -1.126414 2.914799 0.3188167E+03
23 -1.635963 2.979660 -0.027646 0.3188265E+03
24 0.089350 -3.288973 1.670843 0.3192175E+03
25 1.600911 3.005110 -0.002393 0.3188637E+03
26 0.095609 -3.282293 -1.704802 0.3193486E+03
27 3.516874 -1.437395 -1.346135 0.3190006E+03
28 0.150708 -0.138140 -5.346904 0.3192708E+03
29 1.443993 1.558258 -3.472268 0.3189971E+03
30 -1.285767 1.657502 3.581993 0.3188921E+03
31 3.469495 -1.425354 1.351666 0.3189577E+03
32 -1.251891 1.642769 -3.591027 0.3189440E+03
33 1.392879 1.576152 3.476848 0.3189539E+03
34 0.145632 -0.087479 5.362075 0.3191519E+03
35 0.009412 3.457149 2.096083 0.3189303E+03
36 2.251215 -3.416328 0.001854 0.3189496E+03
37 0.071905 3.479425 -2.133361 0.3189633E+03
38 2.580228 -3.643390 2.811689 0.3191506E+03
39 5.315184 0.261105 0.010210 0.3191572E+03
40 -2.664368 3.883667 -2.540971 0.3191496E+03
41 2.805127 3.794760 2.459221 0.3191561E+03
42 1.729335 -2.617885 -1.713685 0.1240650E+06
43 -0.089137 0.039982 -3.601015 0.1240649E+06
44 -0.119866 -0.027162 0.006359 0.1943372E+04
45 -2.168457 -0.220844 0.595093 0.4384430E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.591645 0.658703 -0.205236 0.5519264E-02 0.2090805E-01 0.4057309E-03 0.5681132E+00 -0.1665585E+01 0.3979598E-02 -0.2732183E-02 0.1247415E-02
50 -2.735545 1.524561 -0.070371 0.6856562E-02 0.2979015E-01 0.8729230E-03 0.5724239E+00 -0.1810938E+01 0.5675550E-02 -0.3903562E-02 0.1771988E-02
53 1.968800 0.170970 -2.195259 0.5409325E-02 0.2230138E-01 0.5643391E-03 0.5150545E+00 -0.2842236E+01 0.4195498E-02 -0.2815650E-02 0.1379847E-02
55 -0.018051 2.958678 -0.270516 0.5698947E-02 0.2353034E-01 0.6052405E-03 0.5324873E+00 -0.2444001E+01 0.4443791E-02 -0.3004996E-02 0.1438795E-02
57 -0.021083 2.954147 0.204850 0.5734036E-02 0.2366546E-01 0.6417785E-03 0.5348914E+00 -0.3060145E+01 0.4471678E-02 -0.3026992E-02 0.1444686E-02
58 -0.800514 1.630329 0.005333 0.9268727E-02 0.3694147E-01 0.1046914E-02 0.7628968E+00 -0.1404501E+01 0.7331184E-02 -0.5427000E-02 0.1904184E-02
59 0.018603 2.075162 2.877670 0.1244943E-01 0.5764412E-01 0.1894935E-02 0.7994176E+00 -0.1121879E+01 0.1152742E-01 -0.8643820E-02 0.2883605E-02
61 -0.446480 -2.028936 2.537359 0.5803244E-02 0.2427912E-01 0.7185764E-03 0.5319020E+00 -0.3688563E+01 0.4584608E-02 -0.3099436E-02 0.1485172E-02
62 -0.305450 -1.977968 -2.544122 0.6435806E-02 0.2843286E-01 0.8177416E-03 0.5396732E+00 -0.1891263E+01 0.5378163E-02 -0.3648110E-02 0.1730053E-02
63 0.710792 -0.535714 1.538859 0.8984796E-02 0.3668844E-01 0.1026223E-02 0.7293417E+00 -0.1398322E+01 0.7229673E-02 -0.5287237E-02 0.1942436E-02
64 -1.175218 -0.571510 1.739187 0.6027891E-02 0.2329446E-01 0.5263821E-03 0.5906126E+00 -0.1774810E+01 0.4455660E-02 -0.3087705E-02 0.1367955E-02
65 0.050679 2.082555 -2.918061 0.1206954E-01 0.5495887E-01 0.1838760E-02 0.7962696E+00 -0.1177060E+01 0.1098323E-01 -0.8226746E-02 0.2756486E-02
67 0.718386 -0.545914 -1.542880 0.8542364E-02 0.3443433E-01 0.9200136E-03 0.7143619E+00 -0.1416931E+01 0.6763997E-02 -0.4919409E-02 0.1844587E-02
68 1.518235 0.459557 0.796318 0.7307442E-02 0.2811699E-01 0.6157780E-03 0.6744038E+00 -0.1419884E+01 0.5476257E-02 -0.3923266E-02 0.1552991E-02
69 1.496454 0.478652 -0.792278 0.7172050E-02 0.2745746E-01 0.5938287E-03 0.6694091E+00 -0.1431883E+01 0.5342088E-02 -0.3819811E-02 0.1522277E-02
74 -1.891893 0.508366 -0.840563 0.6243802E-02 0.2420189E-01 0.5684993E-03 0.6028082E+00 -0.1768712E+01 0.4641527E-02 -0.3232582E-02 0.1408945E-02
75 0.562463 1.092844 -2.510437 0.2297878E-01 0.8523520E-01 0.9164411E-02 0.1501547E+01 -0.2770973E+01 0.1953856E-01 -0.1776832E-01 0.1770238E-02
77 0.567327 1.128096 2.500887 0.2572670E-01 0.9717329E-01 0.1247608E-01 0.1589912E+01 -0.3261354E+01 0.2263292E-01 -0.2097253E-01 0.1660398E-02
79 0.663830 1.671675 -0.013774 0.7797339E-02 0.3060895E-01 0.7215711E-03 0.6902537E+00 -0.1408548E+01 0.5981822E-02 -0.4311407E-02 0.1670415E-02
82 1.950973 0.156482 2.183212 0.5432266E-02 0.2226878E-01 0.5844640E-03 0.5194597E+00 -0.3857594E+01 0.4193452E-02 -0.2819709E-02 0.1373743E-02
86 -0.078140 2.184096 -1.740820 0.2486308E-01 0.9402483E-01 0.1206301E-01 0.1552251E+01 -0.3904125E+01 0.2175206E-01 -0.1999792E-01 0.1754145E-02
89 2.147964 -0.111678 2.000838 0.5425444E-02 0.2215693E-01 0.5772764E-03 0.5209895E+00 -0.3505380E+01 0.4173802E-02 -0.2808372E-02 0.1365431E-02
91 2.183391 -0.136221 -1.977449 0.5425863E-02 0.2230081E-01 0.5824348E-03 0.5176949E+00 -0.3371711E+01 0.4197844E-02 -0.2820485E-02 0.1377358E-02
93 -1.536320 0.579782 1.004696 0.1259415E-01 0.5159318E-01 0.1958642E-02 0.9105473E+00 -0.1352613E+01 0.1055628E-01 -0.8214268E-02 0.2342014E-02
94 1.663857 -2.230606 -0.143438 0.2787926E-01 0.1092195E+00 0.1607309E-01 0.1617267E+01 -0.3715796E+01 0.2556313E-01 -0.2382139E-01 0.1741746E-02
98 -0.026480 2.179842 1.721738 0.2754784E-01 0.1069963E+00 0.1604999E-01 0.1618293E+01 -0.4661417E+01 0.2504735E-01 -0.2334563E-01 0.1701719E-02
100 -1.828388 -0.246869 1.862447 0.5084071E-02 0.1953975E-01 0.2931761E-03 0.5301271E+00 -0.1286354E+01 0.3688232E-02 -0.2491526E-02 0.1196706E-02
110 -0.665929 1.203413 2.483369 0.2803127E-01 0.1053973E+00 0.1515952E-01 0.1691174E+01 -0.3787817E+01 0.2499310E-01 -0.2363687E-01 0.1356226E-02
112 2.461196 1.772055 0.009071 0.1276677E-01 0.6390156E-01 0.2715340E-02 0.7520329E+00 -0.1246210E+01 0.1265260E-01 -0.9329802E-02 0.3322794E-02
115 2.277859 -1.322877 -0.724508 0.2189625E-01 0.8154857E-01 0.8901321E-02 0.1448148E+01 -0.3598000E+01 0.1851203E-01 -0.1663691E-01 0.1875113E-02
117 2.893325 -2.022620 -0.011018 0.1192970E-01 0.5461083E-01 0.1825387E-02 0.7859299E+00 -0.1185336E+01 0.1089015E-01 -0.8127593E-02 0.2762557E-02
121 -0.618388 1.120112 -2.530012 0.2713580E-01 0.1045695E+00 0.1448899E-01 0.1614777E+01 -0.3385794E+01 0.2446393E-01 -0.2278549E-01 0.1678439E-02
123 2.344142 -1.161203 0.608213 0.2393484E-01 0.9032372E-01 0.1144851E-01 0.1516570E+01 -0.4921676E+01 0.2076154E-01 -0.1894216E-01 0.1819385E-02
138 -0.819877 -1.668833 1.666692 0.2986336E-02 0.1077368E-01 0.6770071E-04 0.3961078E+00 -0.1145587E+01 0.1973428E-02 -0.1253435E-02 0.7199927E-03

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.920571 1.034696 -0.166623 0.4332465E-02 0.1735219E-01 0.1240615E-03 0.4572467E+00 -0.4587447E+00 0.3222625E-02 -0.2107202E-02 0.1115423E-02
60 -0.542487 -1.475920 1.669158 0.2929826E-02 0.1113108E-01 0.5369566E-04 0.3713748E+00 -0.8103192E+00 0.2027422E-02 -0.1272073E-02 0.7553481E-03
70 -1.675318 -0.141820 1.851336 0.5056686E-02 0.1996230E-01 0.2290274E-03 0.5142558E+00 -0.6280751E+00 0.3754790E-02 -0.2519003E-02 0.1235787E-02
71 1.478162 1.042790 -0.003962 0.4376299E-02 0.1695691E-01 0.1048408E-03 0.4758223E+00 -0.1114418E+00 0.3162339E-02 -0.2085449E-02 0.1076890E-02
72 1.604918 -0.014696 1.573857 0.4408901E-02 0.1832569E-01 0.1485013E-03 0.4457623E+00 -0.2854280E+00 0.3394653E-02 -0.2207883E-02 0.1186770E-02
83 1.582186 -0.001874 -1.568728 0.4286129E-02 0.1778716E-01 0.1373896E-03 0.4381423E+00 -0.3297772E+00 0.3289248E-02 -0.2131706E-02 0.1157542E-02
97 -0.012994 2.279927 -0.010168 0.4682993E-02 0.1947154E-01 0.1684311E-03 0.4638941E+00 -0.2856521E+00 0.3621620E-02 -0.2375356E-02 0.1246264E-02
119 0.032607 1.919145 -2.712828 0.1186333E-01 0.5303592E-01 0.1196575E-02 0.8017783E+00 -0.6748804E+00 0.1061111E-01 -0.7963248E-02 0.2647867E-02
120 2.642814 -1.870802 -0.020115 0.1165080E-01 0.5211546E-01 0.1116235E-02 0.7917223E+00 -0.6412994E+00 0.1040512E-01 -0.7781369E-02 0.2623748E-02
122 0.008627 1.959563 2.734984 0.1237529E-01 0.5661060E-01 0.1416836E-02 0.8059496E+00 -0.8149992E+00 0.1133615E-01 -0.8519657E-02 0.2816496E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -0.826370 2.968866 1.970805 0.1065707E+00 0.4224780E+00 0.5630137E+00 0.3907257E+01 0.2556654E-01 0.1391934E+00 -0.1727673E+00 -0.3357392E-01
49 -2.505989 1.847647 -1.748090 0.2214602E+00 0.8677076E+00 0.2753345E+01 0.6437726E+01 0.7263100E-02 0.3773706E+00 -0.5378143E+00 -0.1604437E+00
51 -2.389466 1.733750 1.639859 0.2084801E+00 0.8122596E+00 0.2402994E+01 0.6218600E+01 0.2923484E-01 0.3458398E+00 -0.4886148E+00 -0.1427749E+00
52 -2.956924 1.257278 -0.078936 0.7145048E-02 0.2754562E-01 0.1261047E-02 0.6630850E+00 0.3509515E+00 0.5351982E-02 -0.3817559E-02 0.1534423E-02
54 -0.806784 2.986859 -2.015749 0.8876119E-01 0.3564095E+00 0.3797124E+00 0.3414829E+01 0.1983431E-01 0.1101132E+00 -0.1311239E+00 -0.2101078E-01
56 -0.018975 2.951847 0.005182 0.5759885E-02 0.2319003E-01 0.7455184E-03 0.5499649E+00 0.2922040E+01 0.4396409E-02 -0.2995311E-02 0.1401098E-02
66 0.039291 -0.053044 -4.531689 0.2082211E+00 0.7730479E+00 0.2310026E+01 0.6520505E+01 0.1637711E-01 0.3388689E+00 -0.4844758E+00 -0.1456069E+00
73 0.676808 0.870231 3.524831 0.9211911E-01 0.3694792E+00 0.4117132E+00 0.3504338E+01 0.2113622E-01 0.1155290E+00 -0.1386883E+00 -0.2315924E-01
76 0.708205 0.835152 -3.515247 0.7948221E-01 0.3190782E+00 0.2961787E+00 0.3173214E+01 0.2073442E-01 0.9536733E-01 -0.1109651E+00 -0.1559779E-01
78 -0.932768 1.668120 -1.600364 0.5388359E-01 0.2001444E+00 0.1102772E+00 0.2646655E+01 0.9644985E-02 0.5542878E-01 -0.6082146E-01 -0.5392685E-02
80 -0.594325 -2.139433 -2.493403 0.6686843E-02 0.2614913E-01 0.1175394E-02 0.6254479E+00 0.5316565E+00 0.5039643E-02 -0.3542004E-02 0.1497639E-02
81 0.779105 1.716179 -1.614097 0.3871935E-01 0.1424047E+00 0.4893677E-01 0.2144383E+01 0.1425017E-01 0.3645788E-01 -0.3731458E-01 -0.8566994E-03
84 0.793105 1.716227 1.601304 0.4468729E-01 0.1690755E+00 0.7157531E-01 0.2293537E+01 0.1083004E-01 0.4433679E-01 -0.4640471E-01 -0.2067916E-02
85 1.551599 2.015380 -2.738293 0.1733339E+00 0.6708377E+00 0.1617150E+01 0.5535220E+01 0.4367186E-01 0.2665244E+00 -0.3653393E+00 -0.9881495E-01
87 -0.899779 1.667230 1.579393 0.5675944E-01 0.2148932E+00 0.1265432E+00 0.2688153E+01 0.1647727E-01 0.5988493E-01 -0.6604658E-01 -0.6161644E-02
88 1.519093 2.018548 2.724628 0.1651741E+00 0.6429235E+00 0.1461658E+01 0.5329548E+01 0.4466736E-01 0.2499244E+00 -0.3391179E+00 -0.8919351E-01
90 2.083733 0.001442 -2.068232 0.5446266E-02 0.2195983E-01 0.6661379E-03 0.5290324E+00 0.3578282E+01 0.4144033E-02 -0.2798108E-02 0.1345925E-02
92 2.040126 0.033049 2.096089 0.5445486E-02 0.2192321E-01 0.6513352E-03 0.5297895E+00 0.4757878E+01 0.4137814E-02 -0.2794825E-02 0.1342989E-02
95 4.519830 0.076264 -0.000119 0.2228400E+00 0.8108286E+00 0.2636894E+01 0.6961018E+01 0.1965394E-03 0.3703128E+00 -0.5379184E+00 -0.1676056E+00
96 -1.495482 2.021961 -2.786599 0.1373076E+00 0.5282156E+00 0.9748724E+00 0.4767524E+01 0.4271183E-01 0.1929643E+00 -0.2538747E+00 -0.6091039E-01
99 -0.088698 0.506987 2.449743 0.4814703E-01 0.1774116E+00 0.8347147E-01 0.2475029E+01 0.1205312E-01 0.4786439E-01 -0.5137588E-01 -0.3511485E-02
101 -0.837172 -0.515716 3.450913 0.2213488E+00 0.8678251E+00 0.2749319E+01 0.6431458E+01 0.7978972E-02 0.3771951E+00 -0.5374338E+00 -0.1602388E+00
102 -0.797880 -0.548821 -3.412501 0.2123034E+00 0.8233573E+00 0.2486739E+01 0.6323436E+01 0.1153156E-01 0.3541615E+00 -0.5024837E+00 -0.1483222E+00
103 -0.556119 -2.091629 2.519097 0.5815144E-02 0.2313280E-01 0.7974805E-03 0.5601689E+00 0.2298157E+01 0.4395396E-02 -0.3007590E-02 0.1387806E-02
104 0.027252 -0.006226 4.555633 0.2200018E+00 0.8178845E+00 0.2611400E+01 0.6755095E+01 0.1866204E-01 0.3665177E+00 -0.5285643E+00 -0.1620466E+00
105 -0.696106 0.885976 -3.575248 0.1237492E+00 0.4712009E+00 0.7591520E+00 0.4494119E+01 0.4669944E-01 0.1667682E+00 -0.2157362E+00 -0.4896797E-01
106 -0.094811 0.476254 -2.442353 0.4500214E-01 0.1701898E+00 0.7525288E-01 0.2305340E+01 0.1223563E-01 0.4471268E-01 -0.4687792E-01 -0.2165238E-02
107 -0.114004 0.366044 -0.557003 0.1352209E+00 0.6897054E+00 0.1471862E+01 0.3559228E+01 0.6738477E-02 0.2172350E+00 -0.2620437E+00 -0.4480865E-01
108 -0.097353 0.372751 0.567450 0.1324116E+00 0.6707303E+00 0.1398325E+01 0.3534070E+01 0.2824001E-02 0.2105554E+00 -0.2534282E+00 -0.4287281E-01
109 -0.730407 0.921220 3.578600 0.1371879E+00 0.5263207E+00 0.9681534E+00 0.4777738E+01 0.3876363E-01 0.1924961E+00 -0.2534119E+00 -0.6091587E-01
111 2.333375 1.817931 -1.565191 0.1335174E+00 0.5607900E+00 0.9923197E+00 0.4285905E+01 0.1157726E-01 0.1936106E+00 -0.2470236E+00 -0.5341304E-01
113 2.329224 1.812516 1.565428 0.1448073E+00 0.6019114E+00 0.1169452E+01 0.4571564E+01 0.1687987E-01 0.2149718E+00 -0.2794657E+00 -0.6449391E-01
114 1.643644 2.780434 -0.895466 0.1323072E+00 0.5523706E+00 0.9655203E+00 0.4285701E+01 0.1227767E-01 0.1906991E+00 -0.2433055E+00 -0.5260643E-01
116 2.653035 -1.990600 -1.509624 0.7709406E-01 0.3094974E+00 0.2766953E+00 0.3109265E+01 0.1901077E-01 0.9167912E-01 -0.1059839E+00 -0.1430477E-01
118 2.624382 -1.956873 1.505115 0.9022657E-01 0.3633156E+00 0.3953717E+00 0.3442600E+01 0.2019220E-01 0.1126672E+00 -0.1345055E+00 -0.2183829E-01
124 2.350037 -0.597266 -0.003548 0.3206452E-01 0.1151480E+00 0.2970028E-01 0.1936710E+01 0.3286687E-01 0.2848335E-01 -0.2817969E-01 0.3036565E-03
125 -2.402377 0.245913 0.889674 0.3812642E-01 0.1125896E+00 0.5881332E-01 0.2643372E+01 0.3219448E-01 0.3116560E-01 -0.3418381E-01 -0.3018209E-02
126 -2.290526 0.328945 -0.718215 0.6699035E-02 0.2554776E-01 0.1057831E-02 0.6421169E+00 0.2987210E+00 0.4941486E-02 -0.3496034E-02 0.1445453E-02
127 2.196157 -3.187345 -2.303979 0.2083608E+00 0.7764826E+00 0.2319831E+01 0.6498922E+01 0.1666827E-01 0.3396762E+00 -0.4852318E+00 -0.1455556E+00
128 1.998382 -3.020441 -0.800559 0.1291484E+00 0.4913097E+00 0.8341645E+00 0.4628139E+01 0.5054796E-01 0.1766287E+00 -0.2304299E+00 -0.5380125E-01
129 1.989808 -3.001209 0.791730 0.1326427E+00 0.5105215E+00 0.9047818E+00 0.4656626E+01 0.4163727E-01 0.1841414E+00 -0.2406524E+00 -0.5651103E-01
130 2.178291 -3.146214 2.297243 0.2186432E+00 0.8229433E+00 0.2602629E+01 0.6644615E+01 0.1915404E-01 0.3649964E+00 -0.5242571E+00 -0.1592606E+00
131 -2.335469 3.154447 2.174007 0.2200239E+00 0.8336650E+00 0.2648304E+01 0.6628338E+01 0.1206594E-01 0.3691864E+00 -0.5299565E+00 -0.1607701E+00
132 -1.698789 2.718505 0.846187 0.1372141E+00 0.5680904E+00 0.1039840E+01 0.4427857E+01 0.1006824E-01 0.1994910E+00 -0.2569595E+00 -0.5746843E-01
133 0.820145 3.039206 -2.023697 0.1703009E+00 0.6584693E+00 0.1557150E+01 0.5475694E+01 0.4176605E-01 0.2599772E+00 -0.3553372E+00 -0.9535991E-01
134 0.785957 3.017516 1.989292 0.1529991E+00 0.5929405E+00 0.1232802E+01 0.5086474E+01 0.4407563E-01 0.2244891E+00 -0.3007431E+00 -0.7625398E-01
135 1.639171 2.773912 0.876521 0.1400310E+00 0.5870320E+00 0.1095796E+01 0.4432601E+01 0.1332897E-01 0.2062586E+00 -0.2657592E+00 -0.5950060E-01
136 2.288016 3.219065 2.194060 0.2217831E+00 0.8228884E+00 0.2649665E+01 0.6804864E+01 0.1642453E-02 0.3704666E+00 -0.5352110E+00 -0.1647445E+00
137 -1.449258 -0.822754 1.736835 0.6285248E-02 0.2377041E-01 0.8937775E-03 0.6205553E+00 0.2666072E+00 0.4576355E-02 -0.3210106E-02 0.1366249E-02
139 1.483526 -1.833289 -2.331914 0.1287386E+00 0.5231153E+00 0.8805644E+00 0.4323782E+01 0.7148131E-02 0.1814291E+00 -0.2320794E+00 -0.5065026E-01
140 1.431021 -1.805195 -0.842345 0.4707518E-01 0.1812204E+00 0.8562014E-01 0.2333778E+01 0.1185100E-01 0.4782539E-01 -0.5034570E-01 -0.2520306E-02
141 1.444931 -1.797008 2.335456 0.1391719E+00 0.5778805E+00 0.1078624E+01 0.4456844E+01 0.7449394E-02 0.2036269E+00 -0.2627837E+00 -0.5915677E-01
142 -1.503801 2.022403 2.755965 0.1328187E+00 0.5153739E+00 0.9087165E+00 0.4622989E+01 0.4453312E-01 0.1851693E+00 -0.2414952E+00 -0.5632584E-01
143 -2.262421 3.232099 -2.245412 0.2185449E+00 0.8195064E+00 0.2592164E+01 0.6667485E+01 0.1909201E-01 0.3642530E+00 -0.5236294E+00 -0.1593764E+00
144 -1.708419 2.725921 -0.900936 0.1383840E+00 0.5713366E+00 0.1058540E+01 0.4465438E+01 0.6717472E-02 0.2015256E+00 -0.2602170E+00 -0.5869145E-01
145 1.415482 -1.775620 0.834333 0.5617632E-01 0.2118006E+00 0.1242718E+00 0.2680864E+01 0.1281805E-01 0.5895879E-01 -0.6496743E-01 -0.6008644E-02
146 3.217674 0.557977 -0.677335 0.1402876E+00 0.5880814E+00 0.1100666E+01 0.4438208E+01 0.1284839E-01 0.2067647E+00 -0.2665091E+00 -0.5974437E-01
147 3.217510 0.559245 0.680482 0.1265124E+00 0.5286387E+00 0.8745491E+00 0.4156007E+01 0.1118272E-01 0.1796492E+00 -0.2271388E+00 -0.4748954E-01
148 0.596437 -0.558914 3.229052 0.1390864E+00 0.5748739E+00 0.1072488E+01 0.4475567E+01 0.5457209E-02 0.2030159E+00 -0.2623134E+00 -0.5929746E-01
149 0.627724 -0.582764 -3.220128 0.1325031E+00 0.5400016E+00 0.9399013E+00 0.4394688E+01 0.9827116E-02 0.1888810E+00 -0.2427617E+00 -0.5388064E-01
150 3.535104 -0.833239 -0.723557 0.1760998E+00 0.6816131E+00 0.1673359E+01 0.5593365E+01 0.4229565E-01 0.2724568E+00 -0.3745103E+00 -0.1020535E+00
151 3.508294 -0.825029 0.714689 0.1691628E+00 0.6546906E+00 0.1535042E+01 0.5446096E+01 0.3686065E-01 0.2576779E+00 -0.3516832E+00 -0.9400528E-01
152 -0.716667 -0.357861 0.053075 0.1392857E+00 0.7057001E+00 0.1582618E+01 0.3654579E+01 0.8546084E-01 0.2250766E+00 -0.2737281E+00 -0.4865153E-01
153 0.414382 -0.453967 0.004336 0.1384223E+00 0.7208622E+00 0.1594800E+01 0.3540822E+01 0.1081360E-01 0.2264956E+00 -0.2727756E+00 -0.4628003E-01
154 0.857032 -2.970037 -1.705806 0.2120107E+00 0.8202025E+00 0.2473866E+01 0.6333177E+01 0.1292523E-01 0.3531374E+00 -0.5012242E+00 -0.1480868E+00
155 0.833844 -2.954811 1.680772 0.2229742E+00 0.8737282E+00 0.2796464E+01 0.6466377E+01 0.1010499E-01 0.3810320E+00 -0.5436320E+00 -0.1626000E+00
156 2.321942 3.217825 -2.210716 0.2215900E+00 0.8157459E+00 0.2629051E+01 0.6854492E+01 0.8589558E-03 0.3689378E+00 -0.5339391E+00 -0.1650013E+00
157 -2.029925 -0.359934 0.486277 0.3156034E+00 -0.1586508E+01 0.5431701E+01 -0.6354388E+01 0.6466661E-02 0.1556356E+00 -0.7078982E+00 -0.5522626E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 145 1 13 2.332128 2.332874 27
2 141 1 24 1.942135 1.942475 23
3 155 1 26 1.770326 1.770371 22
4 118 1 33 2.129579 2.130030 28
5 129 1 39 1.975051 1.975496 23
6 130 1 41 1.778708 1.778723 23
7 127 2 5 1.770855 1.770890 22
8 78 3 15 2.352616 2.353398 29
9 49 3 23 1.773013 1.773052 22
10 144 3 25 1.945404 1.945760 23
11 96 3 34 1.961288 1.961752 24
12 54 3 40 2.136813 2.137259 29
13 143 3 43 1.778980 1.778996 22
14 84 4 16 2.429029 2.429587 27
15 113 4 22 1.929005 1.929478 25
16 135 4 27 1.942052 1.942467 23
17 88 4 35 1.888928 1.889318 28
18 134 4 38 1.919390 1.919768 23
19 136 4 44 1.773133 1.773136 21
20 140 5 13 2.386011 2.386827 30
21 139 5 18 1.951843 1.952419 26
22 154 5 28 1.763683 1.763788 22
23 116 5 29 2.173464 2.174071 25
24 128 5 39 1.962891 1.963544 23
25 156 6 8 1.773634 1.773638 21
26 81 6 15 2.494033 2.494575 32
27 111 6 20 1.959820 1.960232 23
28 114 6 27 1.964603 1.965043 25
29 85 6 31 1.870055 1.870387 24
30 133 6 40 1.876807 1.877158 23
31 131 7 9 1.775838 1.775850 23
32 87 7 16 2.331479 2.332131 31
33 51 7 19 1.797323 1.797458 24
34 132 7 25 1.948788 1.949120 23
35 142 7 32 1.973798 1.974219 23
36 48 7 38 2.064193 2.064605 25
37 99 10 16 2.401160 2.401860 27
38 101 10 17 1.773337 1.773391 25
39 148 10 24 1.942736 1.943074 23
40 109 10 32 1.961757 1.962213 23
41 73 10 35 2.122639 2.123034 25
42 104 10 37 1.776520 1.776537 23
43 124 11 13 2.580058 2.580508 29
44 146 11 20 1.940461 1.940943 25
45 147 11 22 1.982154 1.982580 26
46 150 11 29 1.863482 1.863797 22
47 151 11 33 1.879191 1.879574 23
48 95 11 42 1.771708 1.771717 24
49 106 12 15 2.409078 2.409813 27
50 149 12 18 1.939900 1.940463 23
51 102 12 21 1.763063 1.763184 24
52 66 12 30 1.771266 1.771302 24
53 76 12 31 2.161533 2.162148 25
54 105 12 34 1.980157 1.980822 23
55 153 13 36 1.655384 1.655404 21
56 137 14 17 3.213243 3.228902 35
57 126 14 23 3.180975 3.193894 35
58 152 14 36 1.658974 1.659137 21
59 157 14 45 1.000596 1.000700 17
60 107 15 36 1.666262 1.666269 21
61 108 16 36 1.673954 1.673965 21
62 103 17 26 3.191041 3.209126 35
63 90 18 20 3.258749 3.259875 35
64 52 19 23 3.098732 3.104016 33
65 125 19 45 1.775286 1.779853 24
66 80 21 28 3.096896 3.102421 33
67 92 22 24 3.267797 3.269248 35
68 56 25 27 3.237072 3.238815 35

Timing

Factor
Cpu 35484.31
System 1591.18
Elapsed 37951.71


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