GENERAL INFO

Title: /PMoW P01Mo03W08O39-2H-iso-241920
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115150
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo3O39PW8
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: -5
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 0.36
System 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.04
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -377.8465 eV
Kinetic Energy 402.9074 eV
Coulomb (Steric+OrbInt) Energy -65.7927 eV
XC Energy -384.5260 eV
Solvation -29.5407 eV
Total Bonding Energy -454.7985 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000070324
Orthogonalized Fragments: 0.00044100378707
SCF: 0.00029945502569

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
4.48338675 -0.61923137 1.31574446 4.71332024

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.56401170 3.66508697 -9.55237527 8.11982798 11.97714425 5.44418372

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.244084 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.219 41.428 221.774 312.420
Internal Energy (kcal.mol-1): 0.889 0.889 133.891 135.669
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 214.388 220.350
G (kJ.mol-1 // kcal.mol-1) -43701 // -10444.8

QTAIM

Geometry in the CP search

Atom x y z
W 0.071390 -2.542081 2.549831
W 0.074608 2.487762 -2.507764
W 2.428769 -2.595020 -0.011165
W 2.543744 2.542345 -0.071542
W -2.571454 2.483087 0.078193
W -2.598201 -2.517113 -0.096938
W -2.504760 -0.255791 -2.671251
W -2.540362 0.119056 2.587264
P -0.092842 -0.037300 -0.027943
Mo -0.099135 2.562047 2.566400
Mo 2.562158 -0.138634 2.544140
Mo 2.604559 0.081563 -2.577646
O 0.821241 -0.950601 0.855676
O -1.028491 -0.899385 -0.910006
O 0.830202 0.872896 -0.903214
O -0.938231 0.884009 0.923085
O -3.030132 -1.133647 1.198212
O 3.058569 -1.163936 -1.141566
O -3.024652 1.172218 -1.101828
O 3.031307 1.193487 1.190232
O 1.353132 -1.257849 -3.116353
O 1.156812 1.174747 2.994410
O -1.177746 1.149154 -3.002038
O -1.180697 -1.146624 3.074136
O -1.142489 3.037907 -1.130954
O -1.228058 -2.996975 1.242721
O 1.176146 3.056439 1.163510
O 1.162488 -3.068925 -1.205655
O 3.332451 -1.488153 1.510431
O -3.439611 -1.548967 -1.510453
O 3.387250 1.486851 -1.452582
O -3.400972 1.527093 1.574352
O 1.449637 -1.475631 3.414221
O 1.510298 1.454038 -3.379996
O -1.499388 1.505326 3.445259
O -1.756272 -1.453290 -3.705299
O -1.546047 -3.601194 -1.284770
O -1.481598 3.371540 1.526761
O 1.470971 -3.381284 1.523666
O 1.510614 3.347561 -1.507741
O -0.207216 -3.741942 3.771722
O 3.866511 -0.113472 -3.738319
O -0.197344 3.691603 -3.727363
O 0.217248 3.756490 3.772034
O 3.685040 -3.785024 -0.215784
O 3.750216 3.757710 0.202492
O -3.758576 3.727468 -0.190327
O -3.859581 -3.655906 0.247085
O -3.850846 0.291434 -3.644773
O -3.749079 -0.184354 3.794425
O 3.746189 0.165168 3.762675
H 1.099416 -1.948152 -2.421667
H -0.570287 -3.372849 -1.297495

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,+3 12
3,-1 77

CP type: (3,-3) Atom

CP # x y z rho
1 0.071390 -2.542081 2.549831 0.4361414E+07
2 0.074608 2.487762 -2.507764 0.4361414E+07
3 2.428769 -2.595020 -0.011165 0.4361415E+07
4 2.543744 2.542345 -0.071542 0.4361414E+07
5 -2.571454 2.483087 0.078193 0.4361414E+07
6 -2.598201 -2.517113 -0.096938 0.4361415E+07
7 -2.504760 -0.255791 -2.671251 0.4361415E+07
8 -2.540362 0.119056 2.587264 0.4361414E+07
9 -0.092842 -0.037300 -0.027943 0.2439526E+04
10 -0.099135 2.562047 2.566400 0.1240649E+06
11 2.562158 -0.138634 2.544140 0.1240650E+06
12 2.604559 0.081563 -2.577646 0.1240649E+06
13 0.821241 -0.950601 0.855676 0.3187826E+03
14 -1.028491 -0.899385 -0.910006 0.3187805E+03
15 0.830202 0.872896 -0.903214 0.3187814E+03
16 -0.938231 0.884009 0.923085 0.3187749E+03
17 -3.030132 -1.133647 1.198212 0.3188699E+03
18 3.058569 -1.163936 -1.141566 0.3189206E+03
19 -3.024652 1.172218 -1.101828 0.3190133E+03
20 3.031307 1.193487 1.190232 0.3189347E+03
21 1.353132 -1.257849 -3.116353 0.3188277E+03
22 1.156812 1.174747 2.994410 0.3190182E+03
23 -1.177746 1.149154 -3.002038 0.3188412E+03
24 -1.180697 -1.146624 3.074136 0.3188738E+03
25 -1.142489 3.037907 -1.130954 0.3188629E+03
26 -1.228058 -2.996975 1.242721 0.3188755E+03
27 1.176146 3.056439 1.163510 0.3189380E+03
28 1.162488 -3.068925 -1.205655 0.3191374E+03
29 3.332451 -1.488153 1.510431 0.3190926E+03
30 -3.439611 -1.548967 -1.510453 0.3189223E+03
31 3.387250 1.486851 -1.452582 0.3190162E+03
32 -3.400972 1.527093 1.574352 0.3189508E+03
33 1.449637 -1.475631 3.414221 0.3190083E+03
34 1.510298 1.454038 -3.379996 0.3190203E+03
35 -1.499388 1.505326 3.445259 0.3190106E+03
36 -1.756272 -1.453290 -3.705299 0.3193071E+03
37 -1.546047 -3.601194 -1.284770 0.3187312E+03
38 -1.481598 3.371540 1.526761 0.3190482E+03
39 1.470971 -3.381284 1.523666 0.3189418E+03
40 1.510614 3.347561 -1.507741 0.3189563E+03
41 -0.207216 -3.741942 3.771722 0.3193378E+03
42 3.866511 -0.113472 -3.738319 0.3194673E+03
43 -0.197344 3.691603 -3.727363 0.3193409E+03
44 0.217248 3.756490 3.772034 0.3194679E+03
45 3.685040 -3.785024 -0.215784 0.3193029E+03
46 3.750216 3.757710 0.202492 0.3193401E+03
47 -3.758576 3.727468 -0.190327 0.3193113E+03
48 -3.859581 -3.655906 0.247085 0.3193415E+03
49 -3.850846 0.291434 -3.644773 0.3192754E+03
50 -3.749079 -0.184354 3.794425 0.3193379E+03
51 3.746189 0.165168 3.762675 0.3194686E+03
52 1.099416 -1.948152 -2.421667 0.4256728E+00
53 -0.570287 -3.372849 -1.297495 0.4334604E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -0.574894 -0.561593 1.700543 0.8556113E-02 0.3560005E-01 0.9762365E-03 0.6928249E+00 -0.1407012E+01 0.6961033E-02 -0.5022054E-02 0.1938979E-02
55 -2.910988 -0.213861 -0.201751 0.5298805E-02 0.2187980E-01 0.4490938E-03 0.5072238E+00 -0.1654697E+01 0.4109049E-02 -0.2748147E-02 0.1360902E-02
56 -1.061172 1.324195 2.145800 0.2365793E-01 0.9250989E-01 0.1107309E-01 0.1452288E+01 -0.3191738E+01 0.2101628E-01 -0.1890508E-01 0.2111198E-02
64 -2.001391 2.014982 2.053415 0.1248208E-01 0.5880472E-01 0.2066622E-02 0.7870687E+00 -0.1165933E+01 0.1172926E-01 -0.8757340E-02 0.2971921E-02
70 0.493582 1.703570 0.552479 0.7649870E-02 0.3152310E-01 0.7708519E-03 0.6492437E+00 -0.1414551E+01 0.6106607E-02 -0.4332439E-02 0.1774168E-02
71 -1.760222 1.739456 -1.731232 0.1177063E-01 0.5745255E-01 0.2256301E-02 0.7305279E+00 -0.1288351E+01 0.1132420E-01 -0.8285271E-02 0.3038934E-02
72 -1.733049 0.533318 -0.508631 0.9824760E-02 0.4136092E-01 0.1411224E-02 0.7508609E+00 -0.1485062E+01 0.8187500E-02 -0.6034769E-02 0.2152731E-02
73 -2.147836 1.207712 1.198793 0.2600852E-01 0.1031279E+00 0.1497083E-01 0.1525561E+01 -0.5217160E+01 0.2374332E-01 -0.2170466E-01 0.2038662E-02
75 -1.088948 2.097017 1.312123 0.2492554E-01 0.1004050E+00 0.1424994E-01 0.1459707E+01 -0.5972959E+01 0.2284090E-01 -0.2058056E-01 0.2260339E-02
78 -0.593673 1.671137 -0.508484 0.9016283E-02 0.3739904E-01 0.1085658E-02 0.7196677E+00 -0.1414779E+01 0.7354626E-02 -0.5359493E-02 0.1995133E-02
79 2.075147 1.015158 -1.318799 0.2164561E-01 0.8413553E-01 0.9404617E-02 0.1376945E+01 -0.3742609E+01 0.1884967E-01 -0.1666546E-01 0.2184211E-02
80 -0.148989 2.969693 0.185277 0.5309462E-02 0.2208826E-01 0.5369488E-03 0.5041223E+00 -0.2437734E+01 0.4145342E-02 -0.2768620E-02 0.1376722E-02
81 -0.658878 -1.685588 0.529294 0.8913247E-02 0.3692847E-01 0.1081295E-02 0.7150093E+00 -0.1438636E+01 0.7254920E-02 -0.5277723E-02 0.1977198E-02
84 1.662932 -0.544449 -0.572987 0.7894130E-02 0.3245614E-01 0.8210058E-03 0.6644926E+00 -0.1418998E+01 0.6307975E-02 -0.4501916E-02 0.1806059E-02
87 0.015369 -2.950568 0.074850 0.4493174E-02 0.1835566E-01 0.3453298E-03 0.4593023E+00 -0.1999622E+01 0.3410560E-02 -0.2232205E-02 0.1178355E-02
89 -0.613854 0.508120 -1.675859 0.9208129E-02 0.3933068E-01 0.1233309E-02 0.7087626E+00 -0.1444791E+01 0.7716617E-02 -0.5600566E-02 0.2116052E-02
92 0.524732 0.486704 1.681962 0.7941412E-02 0.3297192E-01 0.8670161E-03 0.6606404E+00 -0.1444657E+01 0.6402928E-02 -0.4562875E-02 0.1840052E-02
93 1.379383 0.933384 -2.088964 0.2336517E-01 0.9138516E-01 0.1035184E-01 0.1439967E+01 -0.2734612E+01 0.2071384E-01 -0.1858140E-01 0.2132447E-02
96 1.758552 1.783649 1.761687 0.1218458E-01 0.6105540E-01 0.2492266E-02 0.7281820E+00 -0.1257770E+01 0.1202838E-01 -0.8792903E-02 0.3235473E-02
97 1.292845 2.074164 -1.037717 0.2469217E-01 0.9582530E-01 0.1227081E-01 0.1505677E+01 -0.3650025E+01 0.2198263E-01 -0.2000894E-01 0.1973695E-02
98 1.872385 -1.785974 -1.753422 0.1457301E-01 0.6926607E-01 0.3687801E-02 0.8649839E+00 -0.1406508E+01 0.1404076E-01 -0.1076501E-01 0.3275754E-02
101 1.975096 -2.007261 2.025080 0.1232167E-01 0.5801978E-01 0.2066991E-02 0.7807045E+00 -0.1192111E+01 0.1155731E-01 -0.8609673E-02 0.2947636E-02
104 2.047728 -1.142999 1.223746 0.2312548E-01 0.9323853E-01 0.1275218E-01 0.1387296E+01 -0.1306112E+02 0.2092932E-01 -0.1854900E-01 0.2380318E-02
106 1.300583 -1.034445 2.085254 0.2224701E-01 0.8560588E-01 0.9256102E-02 0.1416540E+01 -0.2923168E+01 0.1932032E-01 -0.1723917E-01 0.2081149E-02
108 2.965101 -0.048968 0.086206 0.4854957E-02 0.1983982E-01 0.4932678E-03 0.4834866E+00 -0.7564149E+01 0.3706316E-02 -0.2452676E-02 0.1253640E-02
110 1.665589 0.508216 0.563148 0.7211533E-02 0.2928171E-01 0.6713467E-03 0.6334750E+00 -0.1423968E+01 0.5653169E-02 -0.3985911E-02 0.1667258E-02
114 -1.734750 -0.523052 0.563325 0.9594833E-02 0.4058700E-01 0.1325265E-02 0.7355664E+00 -0.1455016E+01 0.8008435E-02 -0.5870120E-02 0.2138315E-02
117 -0.192742 -0.402484 -3.018050 0.3176856E-02 0.1240942E-01 0.1404082E-03 0.3812334E+00 -0.1601539E+01 0.2265356E-02 -0.1428358E-02 0.8369979E-03
123 0.354669 -1.768582 -0.706175 0.7200202E-02 0.2961102E-01 0.8531381E-03 0.6247902E+00 -0.1775285E+01 0.5706032E-02 -0.4009308E-02 0.1696724E-02
124 0.068245 -0.065653 2.950295 0.5077725E-02 0.2079185E-01 0.5309289E-03 0.4971667E+00 -0.5782303E+01 0.3896017E-02 -0.2594072E-02 0.1301945E-02
125 0.461964 -0.777844 -1.770161 0.5349658E-02 0.2210774E-01 0.4628231E-03 0.5100492E+00 -0.1708545E+01 0.4154459E-02 -0.2781982E-02 0.1372477E-02
134 -0.313030 -1.118848 -2.580163 0.3589036E-02 0.1430915E-01 0.1464808E-03 0.4051624E+00 -0.1314944E+01 0.2626422E-02 -0.1675556E-02 0.9508654E-03
136 0.295743 -1.495900 -1.683727 0.5617298E-02 0.2272457E-01 0.5818974E-03 0.5382657E+00 -0.2459793E+01 0.4297088E-02 -0.2913035E-02 0.1384053E-02
137 -0.226861 -2.245009 -1.080423 0.7281001E-02 0.2931795E-01 0.8831519E-03 0.6428820E+00 -0.1894572E+01 0.5671658E-02 -0.4013828E-02 0.1657830E-02
138 1.197207 -2.145468 1.085008 0.2611645E-01 0.1053568E+00 0.1571719E-01 0.1503630E+01 -0.5791421E+01 0.2416019E-01 -0.2198120E-01 0.2178998E-02
140 2.024623 1.969568 -2.012806 0.1239498E-01 0.5892334E-01 0.2118849E-02 0.7763707E+00 -0.1178921E+01 0.1172665E-01 -0.8722475E-02 0.3004180E-02
143 -2.201797 -1.150810 -1.274198 0.2792761E-01 0.1154529E+00 0.1873276E-01 0.1534374E+01 -0.5295088E+01 0.2662331E-01 -0.2438340E-01 0.2239912E-02
149 -1.790678 -1.726230 1.813705 0.1258941E-01 0.6341304E-01 0.2680004E-02 0.7403609E+00 -0.1250362E+01 0.1252503E-01 -0.9196798E-02 0.3328231E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.144816 -1.106989 1.157470 0.5177313E-02 0.2142200E-01 0.1654722E-03 0.4984182E+00 -0.1890501E+00 0.4015213E-02 -0.2674926E-02 0.1340287E-02
61 -1.154687 1.103274 -1.123547 0.5244243E-02 0.2164974E-01 0.1682135E-03 0.5038467E+00 -0.2563612E+00 0.4062797E-02 -0.2713158E-02 0.1349639E-02
63 -1.834767 1.845654 1.883887 0.1216861E-01 0.5553784E-01 0.1213730E-02 0.7987773E+00 -0.6617762E+00 0.1110474E-01 -0.8325018E-02 0.2779722E-02
65 -0.022463 2.316707 0.067685 0.4408487E-02 0.1832863E-01 0.1495217E-03 0.4456212E+00 -0.3589248E+00 0.3395089E-02 -0.2208021E-02 0.1187068E-02
67 0.014749 -0.026159 2.337166 0.4319001E-02 0.1786733E-01 0.1468931E-03 0.4417659E+00 -0.3080029E+00 0.3306772E-02 -0.2146709E-02 0.1160062E-02
88 -0.119050 -2.406775 -0.095979 0.3956867E-02 0.1629549E-01 0.1177203E-03 0.4185989E+00 -0.2066827E+00 0.3000135E-02 -0.1926397E-02 0.1073738E-02
91 1.086666 1.081749 1.083556 0.4394613E-02 0.1788452E-01 0.1183370E-03 0.4542939E+00 -0.2427105E+00 0.3319288E-02 -0.2167446E-02 0.1151842E-02
99 0.950965 -1.120714 -1.247819 0.4169778E-02 0.1713757E-01 0.1337875E-03 0.4343625E+00 -0.4764296E+00 0.3166424E-02 -0.2048457E-02 0.1117967E-02
102 1.785570 -1.814368 1.823799 0.1184994E-01 0.5392573E-01 0.1112019E-02 0.7870649E+00 -0.5632900E+00 0.1075608E-01 -0.8030732E-02 0.2725351E-02
103 2.300465 0.001524 0.025838 0.3965102E-02 0.1632308E-01 0.1172833E-03 0.4193419E+00 -0.3216653E+00 0.3005720E-02 -0.1930670E-02 0.1075050E-02
118 -2.407658 0.001748 0.031512 0.4916321E-02 0.2059393E-01 0.2173253E-03 0.4756356E+00 -0.4326704E+00 0.3840455E-02 -0.2532428E-02 0.1308027E-02
130 1.825048 1.761451 -1.808596 0.1185474E-01 0.5405294E-01 0.1094165E-02 0.7857428E+00 -0.5753258E+00 0.1077848E-01 -0.8043721E-02 0.2734757E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -3.026911 -1.991006 -0.853204 0.1551545E+00 0.6157426E+00 0.1303546E+01 0.5013655E+01 0.6158310E-01 0.2312538E+00 -0.3085720E+00 -0.7731815E-01
59 -3.232699 0.039803 -3.196826 0.2366669E+00 0.8709213E+00 0.3024563E+01 0.7164681E+01 0.2164105E-01 0.4051483E+00 -0.5925662E+00 -0.1874179E+00
60 -3.194224 -0.044494 3.240174 0.2454920E+00 0.8952250E+00 0.3246761E+01 0.7408722E+01 0.7863450E-03 0.4255572E+00 -0.6273082E+00 -0.2017510E+00
62 -1.720067 1.650412 0.491456 0.4293984E-01 0.1682481E+00 0.6847247E-01 0.2156571E+01 0.1738487E-01 0.4315963E-01 -0.4425725E-01 -0.1097613E-02
66 -1.807306 2.763252 -0.563152 0.1356349E+00 0.5644954E+00 0.1020959E+01 0.4370910E+01 0.1037174E-01 0.1968892E+00 -0.2526545E+00 -0.5576531E-01
68 -2.993581 1.966324 0.874088 0.1367768E+00 0.5378415E+00 0.9843344E+00 0.4652069E+01 0.2711601E-01 0.1938934E+00 -0.2533265E+00 -0.5943305E-01
69 -1.982860 2.935873 0.843616 0.1182897E+00 0.4728025E+00 0.7215470E+00 0.4154434E+01 0.1230428E-01 0.1606432E+00 -0.2030858E+00 -0.4244257E-01
74 -1.975461 0.856919 3.025941 0.1458760E+00 0.5778411E+00 0.1135673E+01 0.4820711E+01 0.3940262E-01 0.2123737E+00 -0.2802872E+00 -0.6791346E-01
76 -0.511603 1.693222 1.713326 0.3535112E-01 0.1455525E+00 0.4698173E-01 0.1802736E+01 0.3845559E-01 0.3519178E-01 -0.3399544E-01 0.1196345E-02
77 -0.837331 1.992616 3.009759 0.1280596E+00 0.5045393E+00 0.8391559E+00 0.4443635E+01 0.4164951E-01 0.1775061E+00 -0.2288773E+00 -0.5137125E-01
82 -0.830397 2.970489 2.003633 0.1463998E+00 0.5756798E+00 0.1120615E+01 0.4867805E+01 0.5357239E-01 0.2127090E+00 -0.2814981E+00 -0.6878907E-01
83 -0.576054 2.762971 -1.770201 0.1482466E+00 0.6164279E+00 0.1230085E+01 0.4642002E+01 0.1227488E-01 0.2219655E+00 -0.2898240E+00 -0.6785849E-01
85 -0.593610 1.768508 -2.755789 0.1542705E+00 0.6641753E+00 0.1386771E+01 0.4604000E+01 0.2030188E-01 0.2381068E+00 -0.3101699E+00 -0.7206303E-01
86 0.010850 -3.268302 -1.259328 0.3727730E-01 0.1113058E+00 0.6009708E-01 0.2575350E+01 0.2695066E-02 0.3049476E-01 -0.3316309E-01 -0.2668324E-02
90 0.439543 1.644320 -1.669738 0.4671922E-01 0.1850917E+00 0.8523947E-01 0.2256241E+01 0.1189714E-01 0.4824909E-01 -0.5022526E-01 -0.1976173E-02
94 0.564480 1.823514 2.773110 0.1391106E+00 0.5809825E+00 0.1058501E+01 0.4429797E+01 0.2103348E-01 0.2040652E+00 -0.2628847E+00 -0.5881956E-01
95 0.836538 1.928389 -2.952390 0.1324577E+00 0.5246172E+00 0.9198243E+00 0.4520979E+01 0.3066759E-01 0.1862605E+00 -0.2413667E+00 -0.5510622E-01
100 1.592516 -1.737091 0.413514 0.4068685E-01 0.1582860E+00 0.6018950E-01 0.2095371E+01 0.8618830E-02 0.4020048E-01 -0.4082948E-01 -0.6289945E-03
105 1.961638 -0.842518 2.984152 0.1334479E+00 0.5265682E+00 0.9215201E+00 0.4560488E+01 0.3877173E-01 0.1878200E+00 -0.2439980E+00 -0.5617798E-01
107 2.823217 -0.577713 -1.816896 0.1277943E+00 0.5220644E+00 0.8655568E+00 0.4279651E+01 0.1277161E-01 0.1801046E+00 -0.2296932E+00 -0.4958853E-01
109 2.952198 -0.854328 1.984255 0.1628624E+00 0.6406643E+00 0.1414910E+01 0.5224173E+01 0.6295840E-01 0.2462332E+00 -0.3323004E+00 -0.8606717E-01
111 3.279475 -0.022696 -3.198551 0.2347049E+00 0.8258806E+00 0.2868961E+01 0.7451313E+01 0.9145729E-03 0.3940590E+00 -0.5816479E+00 -0.1875889E+00
112 3.195264 0.023450 3.195910 0.2344488E+00 0.8272502E+00 0.2869179E+01 0.7425454E+01 0.5109215E-02 0.3938212E+00 -0.5808299E+00 -0.1870087E+00
113 -1.776384 -1.669422 -0.487465 0.4672536E-01 0.1844861E+00 0.8524031E-01 0.2264143E+01 0.1905183E-01 0.4815198E-01 -0.5018243E-01 -0.2030448E-02
115 -2.980767 0.867208 2.035657 0.1448994E+00 0.5785866E+00 0.1126195E+01 0.4760900E+01 0.4277959E-01 0.2112058E+00 -0.2777650E+00 -0.6655916E-01
116 -2.800357 1.774446 -0.555717 0.1917723E+00 0.7863995E+00 0.2106336E+01 0.5588302E+01 0.2022014E-01 0.3141765E+00 -0.4317531E+00 -0.1175766E+00
119 0.090953 -1.962378 -1.032045 0.7761991E-02 0.3051861E-01 0.1498051E-02 0.6870741E+00 0.5635361E+00 0.5960125E-02 -0.4290597E-02 0.1669528E-02
120 -0.078799 -3.191139 3.210734 0.2455076E+00 0.8937871E+00 0.3242730E+01 0.7421426E+01 0.2156699E-02 0.4253468E+00 -0.6272468E+00 -0.2019000E+00
121 -0.205547 -1.324299 -3.367869 0.5410331E-02 0.2114178E-01 0.8262413E-03 0.5434731E+00 0.8130708E-01 0.4002380E-02 -0.2719314E-02 0.1283066E-02
122 0.246990 -1.195853 -1.868877 0.5767833E-02 0.2341849E-01 0.8082888E-03 0.5458527E+00 0.9561185E+00 0.4435708E-02 -0.3016794E-02 0.1418914E-02
126 0.275257 -0.407957 0.329583 0.1991564E+00 0.6823745E+00 0.2162687E+01 0.6858792E+01 0.4937328E-02 0.3087401E+00 -0.4468866E+00 -0.1381465E+00
127 1.652234 1.676886 -0.480208 0.3431657E-01 0.1309755E+00 0.3863900E-01 0.1906614E+01 0.1850713E-01 0.3223425E-01 -0.3172461E-01 0.5096340E-03
128 2.748635 -1.828621 -0.613610 0.1444049E+00 0.5950798E+00 0.1157130E+01 0.4602651E+01 0.1338821E-01 0.2133027E+00 -0.2778354E+00 -0.6453271E-01
129 2.888595 -2.000571 0.790395 0.9957062E-01 0.3986549E+00 0.4935232E+00 0.3697442E+01 0.4728108E-02 0.1278593E+00 -0.1560549E+00 -0.2819557E-01
131 2.997913 0.820701 -1.971452 0.1269675E+00 0.5169855E+00 0.8488339E+00 0.4275195E+01 0.3126675E-01 0.1782565E+00 -0.2272666E+00 -0.4901012E-01
132 -3.213566 3.155751 -0.066528 0.2419395E+00 0.8835834E+00 0.3146990E+01 0.7326168E+01 0.9050943E-02 0.4169839E+00 -0.6130720E+00 -0.1960881E+00
133 1.687645 0.475070 -1.714201 0.3015848E-01 0.1220036E+00 0.3137202E-01 0.1650402E+01 0.3523986E-01 0.2872372E-01 -0.2694655E-01 0.1777177E-02
135 0.434160 -1.711614 1.667971 0.4212042E-01 0.1657085E+00 0.6581600E-01 0.2120425E+01 0.1477862E-01 0.4225860E-01 -0.4309007E-01 -0.8314740E-03
139 0.804282 -1.963650 2.991241 0.1414895E+00 0.5655330E+00 0.1072178E+01 0.4681255E+01 0.3355674E-01 0.2045640E+00 -0.2677448E+00 -0.6318076E-01
141 -3.280448 -3.133087 0.088226 0.2460219E+00 0.9061495E+00 0.3287437E+01 0.7345753E+01 0.1736195E-02 0.4283729E+00 -0.6302084E+00 -0.2018355E+00
142 -2.810318 -1.778741 0.593517 0.1384719E+00 0.5822208E+00 0.1073638E+01 0.4386600E+01 0.1094985E-01 0.2034522E+00 -0.2613492E+00 -0.5789700E-01
144 -2.098861 -0.902675 -3.228261 0.2353630E+00 0.9035711E+00 0.3079575E+01 0.6842497E+01 0.1850086E-01 0.4082069E+00 -0.5905211E+00 -0.1823142E+00
145 -1.732448 -0.558407 -1.749861 0.4696560E-01 0.1879847E+00 0.8924405E-01 0.2241079E+01 0.1080111E-01 0.4888447E-01 -0.5077277E-01 -0.1888298E-02
146 -2.783953 -0.547958 1.844040 0.1425724E+00 0.5969717E+00 0.1140235E+01 0.4491438E+01 0.9340654E-02 0.2112145E+00 -0.2731861E+00 -0.6197159E-01
147 -2.983932 -0.937882 -2.042312 0.1319337E+00 0.5127496E+00 0.9074427E+00 0.4595162E+01 0.2470415E-01 0.1836319E+00 -0.2390764E+00 -0.5544450E-01
148 -1.812225 -0.556593 2.829065 0.1469837E+00 0.6198323E+00 0.1226179E+01 0.4551147E+01 0.1424098E-01 0.2208449E+00 -0.2867317E+00 -0.6588680E-01
150 0.278465 0.332360 -0.382578 0.1995826E+00 0.6878491E+00 0.2181869E+01 0.6828484E+01 0.6095901E-02 0.3103484E+00 -0.4487346E+00 -0.1383862E+00
151 0.815878 -2.970937 1.991591 0.1480560E+00 0.5886315E+00 0.1175962E+01 0.4850794E+01 0.4453135E-01 0.2170773E+00 -0.2869968E+00 -0.6991946E-01
152 1.143094 -2.307053 -2.014936 0.5071096E-01 0.1303310E+00 0.1070487E+00 0.3673402E+01 0.1361791E-01 0.4167010E-01 -0.5075744E-01 -0.9087340E-02
153 1.810306 2.799043 0.588247 0.1499604E+00 0.6303606E+00 0.1276081E+01 0.4627202E+01 0.1535405E-01 0.2265937E+00 -0.2955972E+00 -0.6900351E-01
154 1.982570 2.952915 -0.834050 0.1421524E+00 0.5666126E+00 0.1080735E+01 0.4708873E+01 0.2883972E-01 0.2056066E+00 -0.2695600E+00 -0.6395341E-01
155 1.815471 0.551889 2.762743 0.1211523E+00 0.5038054E+00 0.7817915E+00 0.4057292E+01 0.9167717E-02 0.1691378E+00 -0.2123242E+00 -0.4318645E-01
156 2.014550 0.806302 -2.981262 0.1385110E+00 0.5478695E+00 0.1002775E+01 0.4663834E+01 0.4784156E-01 0.1977771E+00 -0.2585868E+00 -0.6080973E-01
157 2.790834 0.564219 1.826183 0.1260930E+00 0.5300561E+00 0.8668092E+00 0.4122016E+01 0.1347068E-01 0.1793802E+00 -0.2262463E+00 -0.4686614E-01
158 -2.013390 -3.076780 -0.719016 0.1533962E+00 0.5773555E+00 0.1229882E+01 0.5246392E+01 0.1170670E+00 0.2224356E+00 -0.3005324E+00 -0.7809675E-01
159 -1.706660 0.489854 1.718334 0.4310075E-01 0.1699217E+00 0.6959105E-01 0.2148683E+01 0.1242978E-01 0.4353312E-01 -0.4458580E-01 -0.1052685E-02
160 -1.797504 0.489180 -2.830462 0.1318454E+00 0.5514597E+00 0.9733002E+00 0.4267837E+01 0.1468115E-01 0.1899741E+00 -0.2420833E+00 -0.5210921E-01
161 0.572745 2.804901 1.822325 0.1255411E+00 0.5241726E+00 0.8520168E+00 0.4137921E+01 0.1045875E-01 0.1777365E+00 -0.2244298E+00 -0.4669333E-01
162 -0.071683 3.138846 -3.167392 0.2454121E+00 0.9002893E+00 0.3258536E+01 0.7363049E+01 0.1684226E-02 0.4262513E+00 -0.6274303E+00 -0.2011790E+00
163 0.837703 2.926685 -1.964388 0.1398683E+00 0.5611706E+00 0.1049149E+01 0.4627899E+01 0.3430569E-01 0.2017385E+00 -0.2631843E+00 -0.6144583E-01
164 0.069468 3.200558 3.211083 0.2341112E+00 0.8330435E+00 0.2878370E+01 0.7356125E+01 0.5811230E-02 0.3941728E+00 -0.5800847E+00 -0.1859119E+00
165 1.662998 -0.540857 1.671302 0.3071591E-01 0.1245979E+00 0.3284303E-01 0.1666127E+01 0.4681274E-01 0.2941615E-01 -0.2768282E-01 0.1733330E-02
166 1.942340 -0.634873 -2.830927 0.1480568E+00 0.5600555E+00 0.1126637E+01 0.5098349E+01 0.1159249E+00 0.2123159E+00 -0.2846178E+00 -0.7230198E-01
167 3.107870 -3.238988 -0.121644 0.2408155E+00 0.8783873E+00 0.3116102E+01 0.7312533E+01 0.9501798E-02 0.4140327E+00 -0.6084687E+00 -0.1944359E+00
168 -2.765476 0.492634 -1.840394 0.7633310E-01 0.3207901E+00 0.2880453E+00 0.2950623E+01 0.9407912E-02 0.9290380E-01 -0.1056101E+00 -0.1270627E-01
169 -0.593316 -1.795095 2.813049 0.1377564E+00 0.5751769E+00 0.1057660E+01 0.4402149E+01 0.9589124E-02 0.2013634E+00 -0.2589327E+00 -0.5756921E-01
170 2.787074 1.818385 0.601212 0.1508560E+00 0.6345484E+00 0.1296672E+01 0.4642507E+01 0.1262197E-01 0.2285037E+00 -0.2983703E+00 -0.6986661E-01
171 2.975285 1.968980 -0.806124 0.1464376E+00 0.5838388E+00 0.1154570E+01 0.4801843E+01 0.2821354E-01 0.2141191E+00 -0.2822784E+00 -0.6815936E-01
172 3.196753 3.200167 0.076422 0.2461174E+00 0.8844149E+00 0.3230161E+01 0.7531144E+01 0.1566383E-02 0.4249298E+00 -0.6287559E+00 -0.2038261E+00
173 -1.866480 -2.755042 0.612898 0.1280852E+00 0.5349932E+00 0.9046976E+00 0.4192084E+01 0.2247895E-01 0.1826129E+00 -0.2314775E+00 -0.4886458E-01
174 -0.434864 0.334005 0.356800 0.1966201E+00 0.6641015E+00 0.2068022E+01 0.6898561E+01 0.2303842E-02 0.3015730E+00 -0.4371206E+00 -0.1355476E+00
175 1.156643 -1.792106 -2.575518 0.3026368E+00 -0.1491639E+01 0.5052751E+01 -0.6302103E+01 0.4070886E-02 0.1430795E+00 -0.6590687E+00 -0.5159893E+00
176 1.912137 -2.992854 0.805260 0.1322025E+00 0.5212957E+00 0.9179799E+00 0.4535187E+01 0.2202755E-01 0.1853898E+00 -0.2404557E+00 -0.5506592E-01
177 1.743047 -2.843344 -0.650289 0.2042471E+00 0.7955938E+00 0.2304907E+01 0.6135474E+01 0.5797733E-02 0.3359883E+00 -0.4730782E+00 -0.1370899E+00
178 -0.623544 -2.766720 1.848314 0.1552986E+00 0.6570155E+00 0.1385233E+01 0.4705982E+01 0.2331598E-01 0.2383319E+00 -0.3124099E+00 -0.7407801E-01
179 -0.787409 -3.421490 -1.293228 0.3130109E+00 -0.1619667E+01 0.5513254E+01 -0.6139314E+01 0.2062499E-02 0.1443740E+00 -0.6936648E+00 -0.5492908E+00
180 -0.476751 -0.383411 -0.384427 0.2063267E+00 0.7588314E+00 0.2465070E+01 0.6542249E+01 0.3322915E-01 0.3333246E+00 -0.4769413E+00 -0.1436167E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 135 1 13 2.442385 2.443514 28
2 169 1 24 1.946771 1.947170 25
3 178 1 26 1.898428 1.898884 23
4 139 1 33 1.945264 1.945857 23
5 151 1 39 1.927719 1.928311 23
6 120 1 41 1.735023 1.735026 22
7 126 2 13 1.565391 1.565423 24
8 180 2 14 1.548116 1.548228 21
9 150 2 15 1.564150 1.564200 21
10 174 2 16 1.570970 1.570984 21
11 90 3 15 2.398603 2.399915 27
12 85 3 23 1.898570 1.898984 25
13 83 3 25 1.918226 1.918671 23
14 95 3 34 1.972455 1.973074 26
15 163 3 40 1.949721 1.950317 23
16 162 3 43 1.735112 1.735114 20
17 76 4 16 2.494068 2.495115 29
18 94 4 22 1.919687 1.920323 26
19 161 4 27 1.959302 1.959821 23
20 77 4 35 1.962082 1.962812 23
21 82 4 38 1.909798 1.910536 23
22 164 4 44 1.726367 1.726380 23
23 100 5 13 2.457575 2.458621 29
24 128 5 18 1.929367 1.929808 25
25 177 5 28 1.804123 1.804237 22
26 129 5 29 2.087355 2.087897 25
27 176 5 39 1.972637 1.973237 23
28 167 5 45 1.742468 1.742486 23
29 127 6 15 2.532779 2.533818 34
30 170 6 20 1.910291 1.910747 25
31 153 6 27 1.913105 1.913592 25
32 171 6 31 1.932056 1.932625 23
33 154 6 40 1.943810 1.944426 24
34 172 6 46 1.734296 1.734297 20
35 62 7 16 2.436866 2.437868 27
36 116 7 19 1.821048 1.821403 24
37 66 7 25 1.952385 1.952746 24
38 68 7 32 1.959723 1.960303 24
39 69 7 38 2.018783 2.019356 26
40 132 7 47 1.740644 1.740657 23
41 113 8 14 2.396270 2.397875 27
42 142 8 17 1.943697 1.944148 23
43 173 8 26 1.975410 1.975828 23
44 58 8 30 1.908744 1.909389 23
45 158 8 37 1.921771 1.923133 25
46 141 8 48 1.733863 1.733869 20
47 145 9 14 2.386539 2.388153 27
48 168 9 19 2.184625 2.184987 25
49 160 9 23 1.960678 1.961087 25
50 147 9 30 1.973246 1.973854 23
51 144 9 36 1.750285 1.750300 23
52 59 9 49 1.749042 1.749063 22
53 159 10 16 2.433407 2.434514 27
54 146 10 17 1.933548 1.934013 25
55 148 10 24 1.920334 1.920759 23
56 115 10 32 1.936287 1.936927 25
57 74 10 35 1.934302 1.934907 26
58 60 10 50 1.735020 1.735022 20
59 165 11 13 2.557536 2.558494 29
60 157 11 20 1.956454 1.957023 23
61 155 11 22 1.975527 1.976199 23
62 109 11 29 1.866309 1.866942 23
63 105 11 33 1.944815 1.945548 25
64 112 11 51 1.725993 1.726006 22
65 133 12 15 2.564814 2.565718 29
66 107 12 18 1.954410 1.955069 23
67 166 12 21 1.910576 1.912044 26
68 131 12 31 1.962959 1.963780 25
69 156 12 34 1.929990 1.930728 23
70 111 12 42 1.725608 1.725618 21
71 122 14 21 3.266281 3.333243 37
72 119 14 28 3.097532 3.099738 33
73 121 21 36 3.170716 3.174076 35
74 175 21 52 1.011671 1.011774 18
75 152 28 52 1.654931 1.659177 23
76 86 28 53 1.761622 1.762713 24
77 179 37 53 1.002203 1.002329 20

Timing

Factor
Cpu 55848.02
System 449.01
Elapsed 57757.84


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