GENERAL INFO

Title: /VMo V01Mo09O34-3H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116160
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo9O34V
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 0.33
System 0.01
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.03
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.62
System 0.04
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -268.4202 eV
Kinetic Energy 359.8483 eV
Coulomb (Steric+OrbInt) Energy -132.2880 eV
XC Energy -306.8848 eV
Solvation -44.5972 eV
Total Bonding Energy -392.3419 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000077511
Orthogonalized Fragments: 0.00035910264066
SCF: 0.00015815373265

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
-18.28067141 -0.79840587 0.08463389 18.29829396

Quadrupole moment

XX YY ZZ XY XZ YZ
67.79215824 20.37958193 -4.56874206 -23.45602499 4.69413237 -44.33613325

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.882134 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.748 39.838 199.839 287.424
Internal Energy (kcal.mol-1): 0.889 0.889 121.780 123.558
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 190.000 195.961
G (kJ.mol-1 // kcal.mol-1) -37694.3 // -9009.2

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.618503 -3.080273 -1.972607
Mo -0.420319 3.109243 1.803603
Mo 2.986881 -0.721074 1.949588
Mo -0.121696 -0.027749 -3.545974
Mo 2.478855 2.547320 -0.016600
Mo -0.072229 -0.214336 3.645468
Mo 0.388903 -3.098593 1.817908
Mo 2.998379 -0.605487 -1.915070
Mo -0.513849 3.271797 -1.643673
O -0.045661 0.109245 -5.297673
O 3.864054 3.603796 -0.040826
O -0.018351 0.092173 5.369796
O 0.485314 -0.714550 -1.439106
O -1.880029 -0.021969 -0.012583
O 0.231636 1.674513 0.026504
O 0.465454 -0.788668 1.416131
O -1.339104 -3.133353 1.414338
O 0.055616 1.728135 -2.949709
O -1.781165 -0.198672 3.250076
O 2.868015 1.317337 -1.394271
O -2.189744 2.254295 -1.618059
O 3.146031 -0.874788 0.003837
O -2.174437 2.288435 1.541453
O 0.973593 -3.257608 0.023576
O 0.091351 1.738836 2.954509
O -1.245843 -3.137865 -1.367224
O 2.870494 1.327652 1.283087
O -1.817349 -0.319009 -3.213338
O 2.071156 -0.220638 -3.460005
O -0.943422 4.496409 -2.800828
O 1.342690 3.543797 -1.408255
O 0.201381 -2.116644 3.575344
O 2.475127 -2.476627 -2.050438
O -0.899090 4.084761 -0.007175
O 2.507054 -2.465514 2.147994
O 0.715914 -4.685627 2.486546
O 2.068287 -0.075936 3.422404
O 0.179433 -2.186539 -3.525307
O 1.356456 3.599759 1.309457
O 0.855022 -4.716946 -2.518872
O 4.656877 -0.686566 -2.436494
O -0.874746 4.414176 2.858723
O 4.657052 -0.687048 2.460356
V -0.213406 -0.016986 0.001746
H -2.169007 1.419179 1.053025
H -2.160596 1.352559 -1.199923
H -1.359758 -3.090415 -0.377099

Total CPs

Type CP Number
3,-3 47
3,+1 35
3,+3 10
3,-1 71

CP type: (3,-3) Atom

CP # x y z rho
1 0.618503 -3.080273 -1.972607 0.1240650E+06
2 -0.420319 3.109243 1.803603 0.1240649E+06
3 2.986881 -0.721074 1.949588 0.1240651E+06
4 -0.121696 -0.027749 -3.545974 0.1240647E+06
5 2.478855 2.547320 -0.016600 0.1240649E+06
6 -0.072229 -0.214336 3.645468 0.1240648E+06
7 0.388903 -3.098593 1.817908 0.1240649E+06
8 2.998379 -0.605487 -1.915070 0.1240649E+06
9 -0.513849 3.271797 -1.643673 0.1240650E+06
10 -0.045661 0.109245 -5.297673 0.3193390E+03
11 3.864054 3.603796 -0.040826 0.3194000E+03
12 -0.018351 0.092173 5.369796 0.3193654E+03
13 0.485314 -0.714550 -1.439106 0.3190452E+03
14 -1.880029 -0.021969 -0.012583 0.3193230E+03
15 0.231636 1.674513 0.026504 0.3190270E+03
16 0.465454 -0.788668 1.416131 0.3190410E+03
17 -1.339104 -3.133353 1.414338 0.3193314E+03
18 0.055616 1.728135 -2.949709 0.3190227E+03
19 -1.781165 -0.198672 3.250076 0.3194128E+03
20 2.868015 1.317337 -1.394271 0.3190169E+03
21 -2.189744 2.254295 -1.618059 0.3187734E+03
22 3.146031 -0.874788 0.003837 0.3189911E+03
23 -2.174437 2.288435 1.541453 0.3187925E+03
24 0.973593 -3.257608 0.023576 0.3190013E+03
25 0.091351 1.738836 2.954509 0.3190262E+03
26 -1.245843 -3.137865 -1.367224 0.3187760E+03
27 2.870494 1.327652 1.283087 0.3191330E+03
28 -1.817349 -0.319009 -3.213338 0.3194033E+03
29 2.071156 -0.220638 -3.460005 0.3191708E+03
30 -0.943422 4.496409 -2.800828 0.3194083E+03
31 1.342690 3.543797 -1.408255 0.3190914E+03
32 0.201381 -2.116644 3.575344 0.3190484E+03
33 2.475127 -2.476627 -2.050438 0.3190563E+03
34 -0.899090 4.084761 -0.007175 0.3191179E+03
35 2.507054 -2.465514 2.147994 0.3191771E+03
36 0.715914 -4.685627 2.486546 0.3193601E+03
37 2.068287 -0.075936 3.422404 0.3191236E+03
38 0.179433 -2.186539 -3.525307 0.3191649E+03
39 1.356456 3.599759 1.309457 0.3190823E+03
40 0.855022 -4.716946 -2.518872 0.3193977E+03
41 4.656877 -0.686566 -2.436494 0.3193979E+03
42 -0.874746 4.414176 2.858723 0.3194152E+03
43 4.657052 -0.687048 2.460356 0.3193666E+03
44 -0.213406 -0.016986 0.001746 0.1070737E+05
45 -2.169007 1.419179 1.053025 0.4429667E+00
46 -2.160596 1.352559 -1.199923 0.4456394E+00
47 -1.359758 -3.090415 -0.377099 0.4446141E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 0.109263 0.979133 -1.512071 0.8316302E-02 0.3003277E-01 0.6945038E-03 0.7832521E+00 -0.1409371E+01 0.5985595E-02 -0.4462999E-02 0.1522596E-02
49 -1.171104 1.406207 0.636455 0.1197871E-01 0.4607578E-01 0.1950932E-02 0.9379012E+00 -0.1636823E+01 0.9479903E-02 -0.7440860E-02 0.2039043E-02
50 -1.802877 0.370419 1.705050 0.5268963E-02 0.1914618E-01 0.3648357E-03 0.5742129E+00 -0.1836768E+01 0.3649112E-02 -0.2511680E-02 0.1137432E-02
51 1.501033 -0.689553 -0.002718 0.7022400E-02 0.2497434E-01 0.4820243E-03 0.7105506E+00 -0.1412852E+01 0.4901788E-02 -0.3559990E-02 0.1341798E-02
52 -1.520869 1.096157 -2.471146 0.7654053E-02 0.3290711E-01 0.9551843E-03 0.6225045E+00 -0.1569401E+01 0.6338053E-02 -0.4449328E-02 0.1888725E-02
53 -1.805372 0.299433 -1.707381 0.5994150E-02 0.2165191E-01 0.4757421E-03 0.6295009E+00 -0.1899250E+01 0.4176564E-02 -0.2940150E-02 0.1236413E-02
54 -1.158525 1.425615 -0.681493 0.1096668E-01 0.4159835E-01 0.1574745E-02 0.8967316E+00 -0.1623447E+01 0.8487332E-02 -0.6575076E-02 0.1912256E-02
57 1.392193 0.614062 0.925201 0.6384555E-02 0.2301159E-01 0.4152160E-03 0.6579873E+00 -0.1427360E+01 0.4466154E-02 -0.3179410E-02 0.1286744E-02
60 -0.502664 -3.150286 0.070559 0.1436650E-01 0.6387510E-01 0.3404194E-02 0.9159389E+00 -0.1497711E+01 0.1308359E-01 -0.1019840E-01 0.2885188E-02
61 -1.421143 -0.109016 1.640854 0.5567170E-02 0.1984086E-01 0.4569252E-03 0.6073564E+00 -0.2796636E+01 0.3808912E-02 -0.2657611E-02 0.1151302E-02
67 -1.829317 2.512964 -0.030688 0.6756127E-02 0.2835329E-01 0.7003465E-03 0.5868214E+00 -0.1523555E+01 0.5418812E-02 -0.3749301E-02 0.1669511E-02
75 1.378030 0.703507 -0.912089 0.6653377E-02 0.2412455E-01 0.4394808E-03 0.6722912E+00 -0.1388723E+01 0.4696539E-02 -0.3361940E-02 0.1334599E-02
77 0.133588 0.877800 1.574520 0.8035701E-02 0.2894891E-01 0.6452956E-03 0.7673978E+00 -0.1409419E+01 0.5750457E-02 -0.4263687E-02 0.1486770E-02
85 -1.232391 -1.779522 0.068423 0.3657388E-02 0.1212428E-01 0.1117024E-03 0.4934491E+00 -0.1246881E+01 0.2269992E-02 -0.1508916E-02 0.7610766E-03
87 -1.383587 -0.131171 -1.635248 0.6159981E-02 0.2208013E-01 0.5279069E-03 0.6460170E+00 -0.2217220E+01 0.4274360E-02 -0.3028689E-02 0.1245672E-02
89 1.399381 1.744785 -2.007158 0.5429855E-02 0.2241713E-01 0.5307789E-03 0.5156403E+00 -0.2133987E+01 0.4217821E-02 -0.2831359E-02 0.1386462E-02
90 0.946680 2.564078 -0.582081 0.2600599E-01 0.1000422E+00 0.1370370E-01 0.1572360E+01 -0.3925348E+01 0.2322797E-01 -0.2144539E-01 0.1782586E-02
91 0.998161 2.564590 0.545779 0.2738655E-01 0.1052059E+00 0.1463389E-01 0.1629804E+01 -0.3242981E+01 0.2467869E-01 -0.2305590E-01 0.1622784E-02
92 2.930632 0.590618 -0.046296 0.1242054E-01 0.6062037E-01 0.2528703E-02 0.7572321E+00 -0.1293889E+01 0.1201605E-01 -0.8877005E-02 0.3139044E-02
93 1.576325 -1.431220 -1.754669 0.2184241E-01 0.7999757E-01 0.8399038E-02 0.1470181E+01 -0.3329901E+01 0.1823338E-01 -0.1646737E-01 0.1766011E-02
94 2.040406 -2.055886 -0.263796 0.5626657E-02 0.2354638E-01 0.5846057E-03 0.5209225E+00 -0.2125471E+01 0.4435473E-02 -0.2984351E-02 0.1451122E-02
95 2.028280 -2.042589 0.331629 0.5636789E-02 0.2325937E-01 0.5684034E-03 0.5289341E+00 -0.2135547E+01 0.4389173E-02 -0.2963504E-02 0.1425669E-02
96 1.405726 -1.483482 -2.827107 0.1143420E-01 0.5131723E-01 0.1485169E-02 0.7792792E+00 -0.1072120E+01 0.1021914E-01 -0.7608973E-02 0.2610167E-02
99 1.419035 -1.472862 2.835659 0.1107319E-01 0.4873786E-01 0.1318583E-02 0.7777999E+00 -0.1059680E+01 0.9702489E-02 -0.7220513E-02 0.2481976E-02
104 -1.488050 1.173385 2.491920 0.6956966E-02 0.3103512E-01 0.8054930E-03 0.5629367E+00 -0.1492749E+01 0.5900470E-02 -0.4042160E-02 0.1858309E-02
108 1.521092 1.292134 2.240241 0.5097517E-02 0.2050515E-01 0.4372128E-03 0.5073971E+00 -0.2017905E+01 0.3851036E-02 -0.2575784E-02 0.1275252E-02
109 1.492151 1.184485 -2.301244 0.5360500E-02 0.2196809E-01 0.4860323E-03 0.5150266E+00 -0.1907700E+01 0.4132771E-02 -0.2773520E-02 0.1359251E-02
116 1.419215 -1.673437 1.775940 0.2118102E-01 0.7766681E-01 0.8371288E-02 0.1438652E+01 -0.4483366E+01 0.1760012E-01 -0.1578353E-01 0.1816586E-02
122 1.306972 -0.474612 2.367740 0.2332948E-01 0.8988837E-01 0.1207709E-01 0.1460219E+01 -0.1837153E+02 0.2045043E-01 -0.1842876E-01 0.2021667E-02
129 -0.332206 2.859283 0.160858 0.2485517E-01 0.9201897E-01 0.1143865E-01 0.1585247E+01 -0.3597261E+01 0.2141453E-01 -0.1982432E-01 0.1590214E-02
130 0.553833 -1.689987 -0.054701 0.8105869E-02 0.2961774E-01 0.6676328E-03 0.7610161E+00 -0.1396982E+01 0.5875439E-02 -0.4346443E-02 0.1528996E-02
131 0.272743 -1.251769 -2.594411 0.2721282E-01 0.1047238E+00 0.1468335E-01 0.1620032E+01 -0.3324377E+01 0.2452296E-01 -0.2286498E-01 0.1657986E-02
142 0.324133 -1.581888 2.391138 0.2932914E-01 0.1148263E+00 0.1881156E-01 0.1673930E+01 -0.5274915E+01 0.2714652E-01 -0.2558646E-01 0.1560058E-02
151 1.209049 -0.443054 -2.473709 0.2510511E-01 0.9863659E-01 0.1464514E-01 0.1503761E+01 -0.1819017E+02 0.2261967E-01 -0.2058020E-01 0.2039474E-02
161 1.357498 -0.480859 -2.357551 0.2511477E-01 0.9815556E-01 0.1467110E-01 0.1512099E+01 -0.5926476E+02 0.2254347E-01 -0.2054804E-01 0.1995423E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.053006 0.678035 1.730390 0.4071765E-02 0.1458738E-01 0.8132616E-04 0.4904639E+00 -0.3878387E+00 0.2729338E-02 -0.1811831E-02 0.9175076E-03
68 -1.534537 2.066306 -0.036312 0.6235172E-02 0.2633815E-01 0.3550220E-03 0.5526394E+00 -0.7457155E+00 0.4996172E-02 -0.3407805E-02 0.1588367E-02
74 1.103273 1.127708 -1.618345 0.4293992E-02 0.1719517E-01 0.1302824E-03 0.4546133E+00 -0.3859570E+00 0.3191576E-02 -0.2084360E-02 0.1107216E-02
103 -0.931413 -1.787175 0.029528 0.3625010E-02 0.1189510E-01 0.8004725E-04 0.4955572E+00 -0.8143158E+00 0.2228129E-02 -0.1482483E-02 0.7456456E-03
105 -1.045468 0.681163 -1.703135 0.4653544E-02 0.1624273E-01 0.1105260E-03 0.5502928E+00 -0.6114229E+00 0.3079549E-02 -0.2098416E-02 0.9811336E-03
107 1.154043 0.988543 1.695061 0.4068533E-02 0.1629912E-01 0.1164665E-03 0.4383745E+00 -0.4992361E+00 0.3014234E-02 -0.1953687E-02 0.1060547E-02
112 1.503852 -1.559335 -0.046203 0.4521953E-02 0.1775508E-01 0.1396225E-03 0.4799181E+00 -0.3989026E+00 0.3314221E-02 -0.2189672E-02 0.1124549E-02
114 1.696558 0.323639 -0.000512 0.4158781E-02 0.1451881E-01 0.8808077E-04 0.5104566E+00 -0.4916721E+00 0.2728603E-02 -0.1827503E-02 0.9010999E-03
117 1.389323 -1.451176 2.783408 0.1107033E-01 0.4846796E-01 0.1184003E-02 0.7817944E+00 -0.9309528E+00 0.9656825E-02 -0.7196661E-02 0.2460164E-02
143 1.370372 -1.450004 -2.769812 0.1142919E-01 0.5091299E-01 0.1305535E-02 0.7848932E+00 -0.9133648E+00 0.1015055E-01 -0.7572854E-02 0.2577697E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.934014 1.000755 2.359832 0.7899668E-02 0.3100691E-01 0.1688517E-02 0.6963637E+00 0.2021879E+00 0.6067488E-02 -0.4383250E-02 0.1684239E-02
58 -1.930725 0.896086 -2.331867 0.8478057E-02 0.3344642E-01 0.1891595E-02 0.7262576E+00 0.3491757E+00 0.6586517E-02 -0.4811428E-02 0.1775088E-02
59 0.546750 -1.860259 -1.688942 0.4159765E-01 0.1670398E+00 0.6624601E-01 0.2060193E+01 0.4094516E-01 0.4217889E-01 -0.4259783E-01 -0.4189396E-03
62 -0.351622 -3.103185 -1.624593 0.1315533E+00 0.4875280E+00 0.8537236E+00 0.4809685E+01 0.1182379E+00 0.1789570E+00 -0.2360320E+00 -0.5707501E-01
63 -0.531428 -3.113814 1.600226 0.2068949E+00 0.7828332E+00 0.2307506E+01 0.6370792E+01 0.1374072E-01 0.3382750E+00 -0.4808417E+00 -0.1425667E+00
64 -0.743020 3.925281 -2.261477 0.2259486E+00 0.8292342E+00 0.2726951E+01 0.6965496E+01 0.2616680E-02 0.3788735E+00 -0.5504384E+00 -0.1715649E+00
65 -0.711886 3.686928 -0.768150 0.1636180E+00 0.6235056E+00 0.1394003E+01 0.5409510E+01 0.7402871E-01 0.2444534E+00 -0.3330305E+00 -0.8857703E-01
66 -0.663167 3.600980 0.847865 0.8964769E-01 0.3433321E+00 0.3698269E+00 0.3604104E+01 0.2520452E-01 0.1087805E+00 -0.1317281E+00 -0.2294751E-01
69 -0.663301 3.806994 2.365310 0.2260602E+00 0.8357352E+00 0.2747721E+01 0.6917002E+01 0.7706562E-02 0.3801551E+00 -0.5513764E+00 -0.1712213E+00
70 -0.095304 2.359053 0.888094 0.4782859E-01 0.1893684E+00 0.9044685E-01 0.2293251E+01 0.2594604E-01 0.4965595E-01 -0.5196980E-01 -0.2313855E-02
71 -0.138470 2.437732 -0.787522 0.4206419E-01 0.1679504E+00 0.6737654E-01 0.2087468E+01 0.1553021E-01 0.4259968E-01 -0.4321178E-01 -0.6120928E-03
72 -1.377262 2.708248 -1.614453 0.1307479E+00 0.4967679E+00 0.8568092E+00 0.4672156E+01 0.1030572E+00 0.1795020E+00 -0.2348121E+00 -0.5531006E-01
73 0.184754 -0.377225 -2.449915 0.5729620E-01 0.2236307E+00 0.1379714E+00 0.2623965E+01 0.3491175E-02 0.6172176E-01 -0.6753583E-01 -0.5814074E-02
76 0.424557 -1.904113 1.600879 0.5088970E-01 0.2005732E+00 0.1051592E+00 0.2400989E+01 0.1629590E-01 0.5349444E-01 -0.5684560E-01 -0.3351152E-02
78 0.011916 0.802553 3.271514 0.9367269E-01 0.3822695E+00 0.4406446E+00 0.3482826E+01 0.1069839E-01 0.1191857E+00 -0.1428040E+00 -0.2361830E-01
79 -0.042170 -0.050741 4.565770 0.2186100E+00 0.8122447E+00 0.2566312E+01 0.6730434E+01 0.1864348E-01 0.3631558E+00 -0.5232503E+00 -0.1600946E+00
80 -0.035057 0.898241 -3.216227 0.1609614E+00 0.6518205E+00 0.1409639E+01 0.5035254E+01 0.2963301E-01 0.2453902E+00 -0.3278252E+00 -0.8243503E-01
81 1.323990 -0.472391 -2.384744 0.2511515E-01 0.9881690E-01 0.1502579E-01 0.1502017E+01 0.7500849E+02 0.2265384E-01 -0.2060346E-01 0.2050381E-02
82 0.013674 0.845814 0.015268 0.1739887E+00 0.7131177E+00 0.2030591E+01 0.5239867E+01 0.9052028E-02 0.2745464E+00 -0.3708133E+00 -0.9626693E-01
83 0.745019 -3.954179 -2.264399 0.2247397E+00 0.8197105E+00 0.2685059E+01 0.6983703E+01 0.2502383E-02 0.3751440E+00 -0.5453604E+00 -0.1702164E+00
84 0.564932 -3.944871 2.176809 0.2183898E+00 0.8088214E+00 0.2553635E+01 0.6747574E+01 0.1067976E-01 0.3622028E+00 -0.5222003E+00 -0.1599975E+00
86 0.791026 -3.159443 -0.920750 0.1048615E+00 0.4267382E+00 0.5567737E+00 0.3765408E+01 0.1389390E-01 0.1380748E+00 -0.1694651E+00 -0.3139029E-01
88 0.688853 -3.170075 0.864625 0.1493737E+00 0.6043106E+00 0.1204391E+01 0.4795236E+01 0.1236028E-01 0.2214606E+00 -0.2918435E+00 -0.7038294E-01
97 2.703420 -1.585830 -1.978955 0.1331499E+00 0.5162656E+00 0.9051259E+00 0.4634199E+01 0.4237051E-01 0.1857308E+00 -0.2423953E+00 -0.5666443E-01
98 2.719167 -1.644704 2.049163 0.1841413E+00 0.6978380E+00 0.1799052E+01 0.5885418E+01 0.5737540E-01 0.2874342E+00 -0.4004089E+00 -0.1129747E+00
100 2.919875 0.400001 -1.624642 0.1149391E+00 0.4710761E+00 0.6911124E+00 0.3974678E+01 0.1315350E-01 0.1565283E+00 -0.1952877E+00 -0.3875931E-01
101 -1.329176 2.655968 1.642729 0.1332321E+00 0.5005137E+00 0.8865279E+00 0.4784965E+01 0.9953843E-01 0.1832081E+00 -0.2412879E+00 -0.5807972E-01
102 1.486731 -2.749179 1.985636 0.6591596E-01 0.2624080E+00 0.1939876E+00 0.2824579E+01 0.3500817E-02 0.7461767E-01 -0.8363334E-01 -0.9015668E-02
106 -0.223514 2.452376 -2.314995 0.8945421E-01 0.3591824E+00 0.3866160E+00 0.3432676E+01 0.8253771E-02 0.1112369E+00 -0.1326782E+00 -0.2144133E-01
110 1.440401 1.496167 -2.136195 0.5518502E-02 0.2176580E-01 0.6993593E-03 0.5455995E+00 0.1410552E+01 0.4122441E-02 -0.2803433E-02 0.1319008E-02
111 1.323764 2.086273 0.004622 0.4372459E-01 0.1719132E+00 0.7339150E-01 0.2175272E+01 0.5871340E-02 0.4423378E-01 -0.4548926E-01 -0.1255479E-02
113 1.590753 -2.744192 -2.004264 0.1306779E+00 0.5172761E+00 0.8827423E+00 0.4482922E+01 0.4592738E-01 0.1828338E+00 -0.2363487E+00 -0.5351483E-01
115 2.020486 -2.033359 0.037241 0.5728610E-02 0.2290815E-01 0.7592993E-03 0.5517027E+00 0.1664640E+01 0.4344629E-02 -0.2962220E-02 0.1382409E-02
118 3.061767 -0.738473 -0.899437 0.1303751E+00 0.5570296E+00 0.9375994E+00 0.4146925E+01 0.8435056E-02 0.1890866E+00 -0.2389158E+00 -0.4982921E-01
119 2.489099 -0.399695 -2.724472 0.1746794E+00 0.6707430E+00 0.1617871E+01 0.5607809E+01 0.6296079E-01 0.2685154E+00 -0.3693451E+00 -0.1008297E+00
120 1.706766 -0.656822 -1.671643 0.3126989E-01 0.1217930E+00 0.3172529E-01 0.1756041E+01 0.1143687E+00 0.2921024E-01 -0.2797222E-01 0.1238018E-02
121 1.691577 -0.751359 1.675085 0.2994846E-01 0.1167087E+00 0.2884474E-01 0.1705300E+01 0.6358607E-01 0.2774409E-01 -0.2631100E-01 0.1433086E-02
123 2.484462 -0.375819 2.720458 0.1704485E+00 0.6421732E+00 0.1512558E+01 0.5622759E+01 0.4695752E-01 0.2574782E+00 -0.3544132E+00 -0.9693495E-01
124 3.057097 -0.791421 0.921695 0.1260434E+00 0.5249874E+00 0.8566636E+00 0.4159086E+01 0.1579451E-01 0.1784757E+00 -0.2257046E+00 -0.4722887E-01
125 3.884161 -0.649074 -2.194098 0.2256895E+00 0.8063895E+00 0.2667409E+01 0.7149142E+01 0.9891856E-02 0.3746063E+00 -0.5476153E+00 -0.1730089E+00
126 -1.631612 -0.047679 1.642830 0.5608048E-02 0.2013146E-01 0.5924020E-03 0.6059324E+00 0.1220455E+01 0.3863506E-02 -0.2694147E-02 0.1169359E-02
127 -2.033286 0.939846 0.686572 0.3528650E-01 0.1044487E+00 0.4786366E-01 0.2504519E+01 0.3432621E-01 0.2830786E-01 -0.3050354E-01 -0.2195683E-02
128 -2.027644 0.899935 -0.780468 0.3362519E-01 0.1021817E+00 0.4320215E-01 0.2362371E+01 0.2375027E-01 0.2708824E-01 -0.2863106E-01 -0.1542818E-02
132 2.915847 0.344395 1.591623 0.7696900E-01 0.3183579E+00 0.2875671E+00 0.3014560E+01 0.1982004E-02 0.9304753E-01 -0.1065056E+00 -0.1345805E-01
133 3.878671 -0.702834 2.222686 0.2219807E+00 0.7957894E+00 0.2576416E+01 0.7047044E+01 0.4457384E-02 0.3662967E+00 -0.5336461E+00 -0.1673493E+00
134 -1.673024 -0.066778 -1.640022 0.6274313E-02 0.2269853E-01 0.7635742E-03 0.6479763E+00 0.5984674E+00 0.4395925E-02 -0.3117219E-02 0.1278706E-02
135 0.139412 -0.373585 -0.734821 0.1749293E+00 0.7235399E+00 0.2057547E+01 0.5211005E+01 0.2124605E-01 0.2776887E+00 -0.3744925E+00 -0.9680375E-01
136 0.129481 -0.413113 0.723453 0.1741641E+00 0.7197016E+00 0.2035181E+01 0.5200658E+01 0.1741326E-01 0.2759053E+00 -0.3718853E+00 -0.9597995E-01
137 0.199259 -0.499899 2.488119 0.4882393E-01 0.1927428E+00 0.9563369E-01 0.2331791E+01 0.1886397E-01 0.5085030E-01 -0.5351489E-01 -0.2664597E-02
138 0.076889 -1.216187 3.588801 0.1431344E+00 0.5313740E+00 0.1025470E+01 0.5079095E+01 0.5331318E-01 0.2010165E+00 -0.2691894E+00 -0.6817296E-01
139 0.043984 -1.147873 -3.517074 0.7578254E-01 0.2899450E+00 0.2571649E+00 0.3225369E+01 0.2088538E-01 0.8728999E-01 -0.1020937E+00 -0.1480373E-01
140 -0.078585 0.042179 -4.481204 0.2152588E+00 0.7970946E+00 0.2475154E+01 0.6684026E+01 0.1293820E-01 0.3548408E+00 -0.5104080E+00 -0.1555672E+00
141 1.019673 -0.133851 -3.484036 0.7164576E-01 0.2859470E+00 0.2354520E+00 0.2978368E+01 0.1194939E-01 0.8314348E-01 -0.9480021E-01 -0.1165673E-01
144 0.469097 3.396740 -1.509148 0.1539716E+00 0.5924586E+00 0.1232526E+01 0.5144653E+01 0.5217361E-01 0.2257429E+00 -0.3033711E+00 -0.7762821E-01
145 0.517236 3.353450 1.526447 0.1476103E+00 0.5679597E+00 0.1122462E+01 0.5002151E+01 0.5953088E-01 0.2130358E+00 -0.2840817E+00 -0.7104587E-01
146 3.217269 3.113127 -0.029348 0.2243802E+00 0.8186794E+00 0.2678135E+01 0.6973863E+01 0.4579308E-02 0.3743365E+00 -0.5440031E+00 -0.1696666E+00
147 1.872904 3.087414 0.671745 0.1090820E+00 0.4236861E+00 0.5833628E+00 0.4050335E+01 0.4486619E-01 0.1421173E+00 -0.1783130E+00 -0.3619576E-01
148 -0.160313 2.369890 2.402995 0.1611557E+00 0.6634293E+00 0.1432810E+01 0.4957105E+01 0.3076618E-01 0.2476003E+00 -0.3293432E+00 -0.8174293E-01
149 1.865781 3.057081 -0.739434 0.1028304E+00 0.4050543E+00 0.5180918E+00 0.3839743E+01 0.3458843E-01 0.1323134E+00 -0.1633632E+00 -0.3104983E-01
150 -1.327802 -3.107474 0.233493 0.3604520E-01 0.1083784E+00 0.5248226E-01 0.2500824E+01 0.1928413E-01 0.2935619E-01 -0.3161779E-01 -0.2261602E-02
152 -1.025994 -0.188103 -3.365929 0.2185633E+00 0.8263110E+00 0.2598220E+01 0.6613504E+01 0.1281805E-01 0.3654190E+00 -0.5242602E+00 -0.1588412E+00
153 -1.073302 -0.018357 -0.005616 0.2190411E+00 0.8774047E+00 0.3226510E+01 0.6251090E+01 0.4165771E-03 0.3747648E+00 -0.5301784E+00 -0.1554136E+00
154 -0.983711 -0.204439 3.429778 0.2177462E+00 0.8295115E+00 0.2588190E+01 0.6546990E+01 0.1789754E-01 0.3645354E+00 -0.5216929E+00 -0.1571575E+00
155 -2.164932 1.555009 -1.293641 0.3209832E+00 -0.1637044E+01 0.5756314E+01 -0.6334173E+01 0.3464965E-02 0.1592143E+00 -0.7276897E+00 -0.5684753E+00
156 -2.167946 1.614541 1.162091 0.3184784E+00 -0.1616629E+01 0.5645715E+01 -0.6330956E+01 0.3306338E-02 0.1570122E+00 -0.7181817E+00 -0.5611695E+00
157 1.045113 -0.144761 3.508636 0.7997510E-01 0.3218906E+00 0.3026522E+00 0.3178066E+01 0.1166885E-01 0.9627299E-01 -0.1120733E+00 -0.1580035E-01
158 0.292571 -2.564506 2.729490 0.1116978E+00 0.4275937E+00 0.6083560E+00 0.4174997E+01 0.4390937E-01 0.1456490E+00 -0.1843997E+00 -0.3875062E-01
159 2.675684 1.884209 -0.736539 0.1511031E+00 0.6248551E+00 0.1261768E+01 0.4727403E+01 0.2271674E-01 0.2272234E+00 -0.2982331E+00 -0.7100965E-01
160 2.678043 1.887479 0.665250 0.1775983E+00 0.7305833E+00 0.1770346E+01 0.5292667E+01 0.3907101E-01 0.2828778E+00 -0.3831098E+00 -0.1002320E+00
162 0.383812 -2.589459 -2.785800 0.1730583E+00 0.6687948E+00 0.1596551E+01 0.5537420E+01 0.8753342E-01 0.2657741E+00 -0.3643494E+00 -0.9857535E-01
163 -1.331977 -3.101052 -0.600720 0.3183966E+00 -0.1596734E+01 0.5564752E+01 -0.6407099E+01 0.7296046E-02 0.1601457E+00 -0.7194747E+00 -0.5593291E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 59 1 13 2.428788 2.428982 27
2 86 1 24 2.035260 2.035965 24
3 62 1 26 1.961018 1.962499 24
4 113 1 33 1.953841 1.954541 25
5 162 1 39 1.844565 1.845096 22
6 83 1 41 1.741564 1.741589 24
7 140 2 5 1.758692 1.758753 23
8 70 3 15 2.375201 2.375615 27
9 101 3 23 1.954323 1.955993 23
10 148 3 25 1.861292 1.861869 25
11 66 3 34 2.111817 2.112478 26
12 145 3 40 1.908328 1.909035 23
13 69 3 43 1.738572 1.738588 24
14 121 4 16 2.578127 2.578406 29
15 124 4 22 1.958291 1.958901 23
16 132 4 27 2.157556 2.158193 25
17 98 4 35 1.820075 1.820364 23
18 123 4 38 1.851811 1.852321 24
19 133 4 44 1.746857 1.746890 22
20 73 5 13 2.297618 2.298075 27
21 80 5 18 1.862820 1.863293 23
22 152 5 28 1.752346 1.752460 21
23 141 5 29 2.202998 2.203712 25
24 139 5 39 2.179789 2.180445 25
25 146 6 8 1.742270 1.742289 24
26 111 6 15 2.411150 2.411565 27
27 159 6 20 1.887401 1.887932 24
28 160 6 27 1.824872 1.825358 23
29 149 6 31 2.054395 2.055154 26
30 147 6 40 2.031215 2.031877 24
31 79 7 9 1.752186 1.752229 23
32 137 7 16 2.364087 2.364533 27
33 154 7 19 1.754150 1.754260 21
34 78 7 25 2.078235 2.078622 25
35 138 7 32 1.923163 1.923725 24
36 157 7 38 2.156552 2.157308 25
37 76 10 16 2.345856 2.346214 27
38 63 10 17 1.774848 1.774922 23
39 88 10 24 1.893878 1.894398 23
40 158 10 32 2.021873 2.022562 24
41 102 10 35 2.235242 2.235952 28
42 84 10 37 1.752910 1.752936 22
43 120 11 13 2.560065 2.560387 29
44 100 11 20 1.996367 1.997021 23
45 118 11 22 1.943329 1.943960 27
46 119 11 29 1.842465 1.843033 24
47 97 11 33 1.947635 1.948261 23
48 125 11 42 1.740423 1.740443 21
49 71 12 15 2.428283 2.428596 27
50 106 12 18 2.100694 2.101296 31
51 72 12 21 1.960763 1.962692 25
52 64 12 30 1.738739 1.738758 22
53 144 12 31 1.891069 1.891750 23
54 65 12 34 1.867471 1.867938 23
55 81 13 29 2.615890 2.622487 29
56 135 13 36 1.746671 1.746715 24
57 126 14 19 3.268936 3.303057 35
58 134 14 28 3.215120 3.248341 35
59 153 14 36 1.666692 1.666717 21
60 127 14 45 1.815472 1.821719 27
61 128 14 46 1.837886 1.846881 26
62 82 15 36 1.749240 1.749250 24
63 136 16 36 1.748379 1.748426 25
64 150 17 47 1.792070 1.795495 25
65 110 18 20 3.240020 3.242362 35
66 56 19 23 3.042985 3.049659 33
67 58 21 28 3.050489 3.081185 33
68 155 21 46 0.994391 0.994477 17
69 115 22 24 3.224547 3.227109 35
70 156 23 45 0.997094 0.997182 17
71 163 26 47 0.997786 0.997875 17

Timing

Factor
Cpu 24761.99
System 1431.16
Elapsed 27014.86


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