GENERAL INFO

Title: /PMoW P01Mo04W05O34-3H-iso-249
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115162
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo4O34PW5
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 0.34
System 0.03
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.76
System 0.02
Elapsed 0.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.05
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -308.4497 eV
Kinetic Energy 352.7115 eV
Coulomb (Steric+OrbInt) Energy -58.7789 eV
XC Energy -338.3010 eV
Solvation -44.7336 eV
Total Bonding Energy -397.5517 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063429
Orthogonalized Fragments: 0.00043501588449
SCF: 0.00025682113564

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
-19.29997661 -0.58419342 -1.06799894 19.33832984

Quadrupole moment

XX YY ZZ XY XZ YZ
61.89630377 17.88744183 -5.04247371 -24.01458371 -0.24168812 -37.88172005

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.011757 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.478 40.455 192.476 281.408
Internal Energy (kcal.mol-1): 0.889 0.889 123.637 125.415
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 185.295 191.257
G (kJ.mol-1 // kcal.mol-1) -38181.7 // -9125.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.612839 -3.053598 -1.858159
W -0.483463 3.108994 1.727787
W 2.964859 -0.662092 1.895807
W 2.481424 2.563207 0.005412
W -0.485438 3.101489 -1.713522
O -0.113810 0.103280 -5.320625
O 3.867717 3.624116 0.025473
O -0.082704 0.141503 5.354619
O 0.470617 -0.669189 -1.271872
O -1.697562 -0.005824 0.013424
O 0.284004 1.541107 -0.004092
O 0.488979 -0.659514 1.274238
O -1.294576 -3.060718 1.339610
O 0.075561 1.728182 -2.954424
O -1.797469 -0.203368 3.212699
O 2.957672 1.347469 -1.362597
O -2.156232 2.151088 -1.550008
O 3.240260 -0.883867 -0.028644
O -2.151603 2.160817 1.555672
O 0.970475 -3.340513 -0.012230
O 0.082187 1.770078 2.975419
O -1.271823 -3.079221 -1.366003
O 2.915400 1.292612 1.296931
O -1.854186 -0.220886 -3.203671
O 2.024188 -0.137992 -3.414243
O -0.945313 4.386395 -2.796551
O 1.361161 3.501742 -1.348381
O 0.179060 -2.052777 3.502495
O 2.440345 -2.409355 -2.074858
O -0.873443 3.948940 -0.003618
O 2.421213 -2.426694 2.044616
O 0.646741 -4.671040 2.536175
O 2.027920 -0.102914 3.398518
O 0.150274 -2.075496 -3.449629
O 1.360750 3.513548 1.338394
O 0.809414 -4.652958 -2.534097
O 4.656411 -0.666531 -2.529687
O -0.947841 4.411450 2.787096
O 4.612093 -0.734893 2.486400
Mo -0.151653 -0.104532 -3.584207
Mo -0.096572 -0.082886 3.620178
Mo 0.402017 -3.070245 1.880445
Mo 3.027662 -0.559109 -1.928775
P -0.165565 -0.002147 0.003602
H -2.087247 1.271541 1.080231
H -2.096384 1.268351 -1.064877
H -1.408658 -2.993650 -0.376268

Total CPs

Type CP Number
3,-3 47
3,+3 11
3,+1 31
3,-1 66

CP type: (3,-3) Atom

CP # x y z rho
1 0.612839 -3.053598 -1.858159 0.4361415E+07
2 -0.483463 3.108994 1.727787 0.4361415E+07
3 2.964859 -0.662092 1.895807 0.4361415E+07
4 2.481424 2.563207 0.005412 0.4361414E+07
5 -0.485438 3.101489 -1.713522 0.4361415E+07
6 -0.113810 0.103280 -5.320625 0.3193660E+03
7 3.867717 3.624116 0.025473 0.3192803E+03
8 -0.082704 0.141503 5.354619 0.3193652E+03
9 0.470617 -0.669189 -1.271872 0.3188004E+03
10 -1.697562 -0.005824 0.013424 0.3189188E+03
11 0.284004 1.541107 -0.004092 0.3187657E+03
12 0.488979 -0.659514 1.274238 0.3188061E+03
13 -1.294576 -3.060718 1.339610 0.3193117E+03
14 0.075561 1.728182 -2.954424 0.3189028E+03
15 -1.797469 -0.203368 3.212699 0.3194167E+03
16 2.957672 1.347469 -1.362597 0.3189288E+03
17 -2.156232 2.151088 -1.550008 0.3187359E+03
18 3.240260 -0.883867 -0.028644 0.3189327E+03
19 -2.151603 2.160817 1.555672 0.3187377E+03
20 0.970475 -3.340513 -0.012230 0.3189216E+03
21 0.082187 1.770078 2.975419 0.3189035E+03
22 -1.271823 -3.079221 -1.366003 0.3187171E+03
23 2.915400 1.292612 1.296931 0.3189136E+03
24 -1.854186 -0.220886 -3.203671 0.3194270E+03
25 2.024188 -0.137992 -3.414243 0.3191505E+03
26 -0.945313 4.386395 -2.796551 0.3192918E+03
27 1.361161 3.501742 -1.348381 0.3189421E+03
28 0.179060 -2.052777 3.502495 0.3190230E+03
29 2.440345 -2.409355 -2.074858 0.3189849E+03
30 -0.873443 3.948940 -0.003618 0.3189389E+03
31 2.421213 -2.426694 2.044616 0.3190215E+03
32 0.646741 -4.671040 2.536175 0.3193701E+03
33 2.027920 -0.102914 3.398518 0.3190231E+03
34 0.150274 -2.075496 -3.449629 0.3189788E+03
35 1.360750 3.513548 1.338394 0.3189366E+03
36 0.809414 -4.652958 -2.534097 0.3192710E+03
37 4.656411 -0.666531 -2.529687 0.3193940E+03
38 -0.947841 4.411450 2.787096 0.3192931E+03
39 4.612093 -0.734893 2.486400 0.3192498E+03
40 -0.151653 -0.104532 -3.584207 0.1240649E+06
41 -0.096572 -0.082886 3.620178 0.1240648E+06
42 0.402017 -3.070245 1.880445 0.1240649E+06
43 3.027662 -0.559109 -1.928775 0.1240650E+06
44 -0.165565 -0.002147 0.003602 0.2439614E+04
45 -2.087247 1.271541 1.080231 0.4250335E+00
46 -2.096384 1.268351 -1.064877 0.4266535E+00
47 -1.408658 -2.993650 -0.376268 0.4377565E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.000498 0.636280 -1.728992 0.4675516E-02 0.1894615E-01 0.1427809E-03 0.4754901E+00 -0.5723115E+00 0.3533054E-02 -0.2329571E-02 0.1203483E-02
49 -0.957585 0.668361 1.740273 0.4605359E-02 0.1873452E-01 0.1364098E-03 0.4688958E+00 -0.5445773E+00 0.3488443E-02 -0.2293255E-02 0.1195188E-02
51 -1.456429 2.000295 0.003844 0.6745841E-02 0.2937066E-01 0.4057844E-03 0.5650579E+00 -0.6000205E+00 0.5586616E-02 -0.3830566E-02 0.1756050E-02
61 0.545578 3.154789 0.000105 0.1251482E-01 0.5753914E-01 0.1314031E-02 0.8078993E+00 -0.6851851E+00 0.1152677E-01 -0.8668748E-02 0.2858019E-02
73 1.193327 1.067923 -1.688029 0.3987501E-02 0.1650731E-01 0.1199448E-03 0.4185732E+00 -0.3534200E+00 0.3039115E-02 -0.1951402E-02 0.1087713E-02
80 1.167051 1.095668 1.700796 0.4051449E-02 0.1687733E-01 0.1291054E-03 0.4203973E+00 -0.3299569E+00 0.3108521E-02 -0.1997710E-02 0.1110812E-02
84 1.802027 0.323077 -0.057068 0.4291237E-02 0.1747899E-01 0.1217693E-03 0.4467532E+00 -0.4239793E+00 0.3238532E-02 -0.2107316E-02 0.1131216E-02
86 1.593666 -1.638556 0.004426 0.3982693E-02 0.1643141E-01 0.1226278E-03 0.4196621E+00 -0.2804540E+00 0.3025887E-02 -0.1943921E-02 0.1081966E-02
107 -0.782845 -1.810214 0.005991 0.3991020E-02 0.1600681E-01 0.1473877E-03 0.4322962E+00 -0.8403050E+00 0.2956122E-02 -0.1910541E-02 0.1045581E-02
108 1.263092 -1.277093 -2.543293 0.1111216E-01 0.4962240E-01 0.9222467E-03 0.7684220E+00 -0.3996820E+00 0.9859190E-02 -0.7312780E-02 0.2546411E-02
109 1.238265 -1.316149 2.550731 0.1118205E-01 0.4937786E-01 0.9351429E-03 0.7803386E+00 -0.3709812E+00 0.9835120E-02 -0.7325776E-02 0.2509344E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
50 -1.070755 1.408215 -0.692003 0.1286590E-01 0.5509677E-01 0.2636800E-02 0.8835289E+00 -0.1555129E+01 0.1121111E-01 -0.8648030E-02 0.2563081E-02
52 -1.063992 1.418120 0.699278 0.1279672E-01 0.5475385E-01 0.2616192E-02 0.8811092E+00 -0.1561773E+01 0.1113581E-01 -0.8583163E-02 0.2552649E-02
54 -1.442402 1.127730 -2.487871 0.8572988E-02 0.3882482E-01 0.1215522E-02 0.6373687E+00 -0.1451819E+01 0.7501875E-02 -0.5297545E-02 0.2204330E-02
55 -1.418207 1.149308 2.499510 0.8491237E-02 0.3877210E-01 0.1197682E-02 0.6281242E+00 -0.1437638E+01 0.7476753E-02 -0.5260482E-02 0.2216271E-02
58 -1.788073 2.399989 0.002575 0.7368114E-02 0.3201116E-01 0.8722225E-03 0.6005819E+00 -0.1488556E+01 0.6136249E-02 -0.4269708E-02 0.1866542E-02
63 0.597784 3.437627 -0.002174 0.1281600E-01 0.6084726E-01 0.2195680E-02 0.7948644E+00 -0.1158825E+01 0.1215643E-01 -0.9101048E-02 0.3055383E-02
65 0.116493 0.934244 -1.568341 0.8731550E-02 0.3631993E-01 0.1020397E-02 0.7024581E+00 -0.1410034E+01 0.7116373E-02 -0.5152763E-02 0.1963610E-02
67 0.123489 0.950474 1.586641 0.8320154E-02 0.3420578E-01 0.9098836E-03 0.6882284E+00 -0.1415585E+01 0.6681855E-02 -0.4812264E-02 0.1869590E-02
70 -0.309101 2.704599 0.034955 0.2514515E-01 0.9502039E-01 0.1244133E-01 0.1565141E+01 -0.4133714E+01 0.2203341E-01 -0.2031173E-01 0.1721685E-02
74 1.611005 -1.289078 -1.664297 0.1978535E-01 0.7381893E-01 0.6582042E-02 0.1351092E+01 -0.2570594E+01 0.1645883E-01 -0.1446292E-01 0.1995904E-02
75 1.491691 0.662366 -0.907375 0.6692461E-02 0.2682543E-01 0.5467387E-03 0.6105337E+00 -0.1392099E+01 0.5153314E-02 -0.3600271E-02 0.1553043E-02
76 1.459999 0.662105 0.868994 0.7467652E-02 0.3084072E-01 0.7218668E-03 0.6374733E+00 -0.1392209E+01 0.5959293E-02 -0.4208405E-02 0.1750888E-02
77 0.275583 -1.227134 2.422769 0.2324661E-01 0.9222103E-01 0.1208899E-01 0.1414868E+01 -0.6527791E+01 0.2080686E-01 -0.1855847E-01 0.2248395E-02
78 1.494653 1.370123 2.174519 0.4800244E-02 0.1960676E-01 0.4390081E-03 0.4800793E+00 -0.2906858E+01 0.3659993E-02 -0.2418296E-02 0.1241696E-02
79 1.521957 1.327814 -2.223505 0.4861066E-02 0.1993682E-01 0.4413575E-03 0.4821437E+00 -0.2501836E+01 0.3723320E-02 -0.2462436E-02 0.1260884E-02
82 0.878157 2.479136 -0.633769 0.2645578E-01 0.1058605E+00 0.1575235E-01 0.1529022E+01 -0.5201825E+01 0.2438770E-01 -0.2231029E-01 0.2077414E-02
83 0.842198 2.488945 0.648273 0.2612374E-01 0.1045307E+00 0.1549533E-01 0.1516217E+01 -0.5742901E+01 0.2402559E-01 -0.2191850E-01 0.2107090E-02
85 1.437923 -1.451457 -2.859808 0.1183627E-01 0.5504794E-01 0.1931553E-02 0.7695378E+00 -0.1226506E+01 0.1093972E-01 -0.8117451E-02 0.2822267E-02
87 2.058943 -2.070878 0.004362 0.4731959E-02 0.1940094E-01 0.4539540E-03 0.4737239E+00 -0.4749799E+01 0.3616436E-02 -0.2382636E-02 0.1233800E-02
89 1.428826 -1.470059 2.857358 0.1185671E-01 0.5398044E-01 0.1896935E-02 0.7870162E+00 -0.1243023E+01 0.1076688E-01 -0.8038660E-02 0.2728225E-02
91 1.627958 -0.647759 -0.017308 0.7412939E-02 0.3028592E-01 0.7367735E-03 0.6412437E+00 -0.1452343E+01 0.5856847E-02 -0.4142214E-02 0.1714632E-02
92 1.288789 -1.669193 1.658310 0.2067329E-01 0.7766294E-01 0.7606675E-02 0.1381705E+01 -0.2859703E+01 0.1741496E-01 -0.1541418E-01 0.2000776E-02
95 2.997549 0.580620 -0.045559 0.1263870E-01 0.6240969E-01 0.2648791E-02 0.7571793E+00 -0.1281314E+01 0.1237059E-01 -0.9138752E-02 0.3231836E-02
101 -1.317415 -0.071687 -1.646745 0.5850176E-02 0.2331405E-01 0.5397530E-03 0.5614060E+00 -0.1849716E+01 0.4431035E-02 -0.3033558E-02 0.1397477E-02
102 -1.276871 -0.077244 1.658884 0.5993396E-02 0.2410028E-01 0.5704527E-03 0.5654306E+00 -0.1810701E+01 0.4584507E-02 -0.3143943E-02 0.1440564E-02
106 0.248672 -1.183714 -2.432460 0.2470666E-01 0.9859055E-01 0.1308438E-01 0.1464878E+01 -0.3807596E+01 0.2244939E-01 -0.2025114E-01 0.2198250E-02
114 -1.277206 -1.746154 0.027139 0.4119999E-02 0.1574927E-01 0.2081645E-03 0.4632846E+00 -0.1395803E+01 0.2928895E-02 -0.1920472E-02 0.1008423E-02
116 0.565383 -1.769230 0.015739 0.7981353E-02 0.3319105E-01 0.8464296E-03 0.6617891E+00 -0.1404029E+01 0.6447071E-02 -0.4596378E-02 0.1850693E-02
122 -0.486264 -3.123617 0.030889 0.1407823E-01 0.6587251E-01 0.3303708E-02 0.8586621E+00 -0.1394615E+01 0.1333551E-01 -0.1020290E-01 0.3132616E-02
133 1.031528 -0.347452 2.447641 0.2155699E-01 0.8233123E-01 0.8524937E-02 0.1397534E+01 -0.2834003E+01 0.1851607E-01 -0.1644932E-01 0.2066742E-02
147 1.101996 -0.371401 -2.405452 0.2047592E-01 0.7998857E-01 0.8911009E-02 0.1320254E+01 -0.5354167E+01 0.1773165E-01 -0.1546615E-01 0.2265496E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.924448 0.934056 2.342322 0.1032064E-01 0.4173471E-01 0.3140287E-02 0.8077812E+00 0.2344986E+00 0.8360473E-02 -0.6287269E-02 0.2073204E-02
56 -1.358479 2.575780 -1.608839 0.1501594E+00 0.5730669E+00 0.1180136E+01 0.5101078E+01 0.9487373E-01 0.2173136E+00 -0.2913605E+00 -0.7404688E-01
57 -0.684985 3.535088 -0.796429 0.1414857E+00 0.5563736E+00 0.1054005E+01 0.4758107E+01 0.3508837E-01 0.2030325E+00 -0.2669716E+00 -0.6393908E-01
59 -0.683392 3.537697 0.800356 0.1358297E+00 0.5357111E+00 0.9653547E+00 0.4616791E+01 0.3201093E-01 0.1923379E+00 -0.2507481E+00 -0.5841016E-01
60 -0.733938 3.796012 -2.298251 0.2404051E+00 0.8857700E+00 0.3128648E+01 0.7230998E+01 0.4168901E-02 0.4145033E+00 -0.6075642E+00 -0.1930609E+00
62 -0.734468 3.813137 2.299750 0.2406781E+00 0.8836615E+00 0.3128078E+01 0.7261978E+01 0.4538568E-02 0.4146573E+00 -0.6083993E+00 -0.1937420E+00
64 -0.104195 2.276562 -0.842059 0.4353695E-01 0.1664842E+00 0.6819736E-01 0.2230163E+01 0.1855036E-01 0.4321766E-01 -0.4481427E-01 -0.1596606E-02
66 0.019138 0.617655 0.000220 0.1820059E+00 0.5269865E+00 0.1499312E+01 0.7643447E+01 0.2724313E-02 0.2556642E+00 -0.3795817E+00 -0.1239175E+00
68 -0.005982 0.886710 3.266280 0.1223551E+00 0.5034518E+00 0.7979386E+00 0.4127546E+01 0.2336218E-02 0.1704928E+00 -0.2151227E+00 -0.4462988E-01
69 -0.036432 0.855657 -3.237430 0.1284323E+00 0.5260430E+00 0.8817342E+00 0.4282681E+01 0.5652722E-02 0.1815436E+00 -0.2315765E+00 -0.5003286E-01
71 -0.103067 2.281785 0.845030 0.4169204E-01 0.1579550E+00 0.6074860E-01 0.2186930E+01 0.1994655E-01 0.4071903E-01 -0.4194930E-01 -0.1230275E-02
72 -0.195258 2.357722 -2.362697 0.1426364E+00 0.5901523E+00 0.1125336E+01 0.4546737E+01 0.1611090E-01 0.2101615E+00 -0.2727850E+00 -0.6262345E-01
81 1.355833 2.011330 -0.000291 0.4418245E-01 0.1723062E+00 0.7335593E-01 0.2208320E+01 0.1718382E-01 0.4457216E-01 -0.4606778E-01 -0.1495620E-02
88 1.693200 -0.647842 1.556858 0.3286826E-01 0.1234609E+00 0.3417859E-01 0.1882399E+01 0.4583659E-01 0.3026026E-01 -0.2965529E-01 0.6049652E-03
90 1.717432 -0.608776 -1.586417 0.2568575E-01 0.1004072E+00 0.2025391E-01 0.1534624E+01 0.1069658E+00 0.2315484E-01 -0.2120788E-01 0.1946961E-02
93 2.928825 0.365646 1.568959 0.1073003E+00 0.4494928E+00 0.6144666E+00 0.3714431E+01 0.1522033E-01 0.1444826E+00 -0.1765919E+00 -0.3210935E-01
94 2.979614 0.437941 -1.616280 0.1164781E+00 0.4817467E+00 0.7172056E+00 0.3973760E+01 0.1243548E-01 0.1600555E+00 -0.1996744E+00 -0.3961885E-01
96 -1.949843 0.924590 -2.338737 0.1034596E-01 0.4189309E-01 0.3159670E-02 0.8080200E+00 0.1993080E+00 0.8392617E-02 -0.6311962E-02 0.2080655E-02
97 -1.933253 0.864300 -0.706667 0.4585274E-01 0.1201816E+00 0.8299269E-01 0.3368093E+01 0.3633537E-02 0.3689621E-01 -0.4374703E-01 -0.6850816E-02
98 -1.928440 0.867387 0.725864 0.4658091E-01 0.1208807E+00 0.8582539E-01 0.3437710E+01 0.3019395E-02 0.3746150E-01 -0.4470281E-01 -0.7241313E-02
99 -2.107690 1.464937 -1.172443 0.3056521E+00 -0.1531582E+01 0.5185387E+01 -0.6240009E+01 0.6840024E-03 0.1429482E+00 -0.6687921E+00 -0.5258438E+00
100 -2.099479 1.469554 1.185583 0.3041945E+00 -0.1519972E+01 0.5129666E+01 -0.6237778E+01 0.7369460E-03 0.1417233E+00 -0.6634395E+00 -0.5217162E+00
103 -1.059817 -0.168636 -3.377272 0.2205302E+00 0.8460422E+00 0.2676141E+01 0.6556438E+01 0.2150238E-01 0.3721330E+00 -0.5327554E+00 -0.1606224E+00
104 0.982611 -0.124425 -3.476199 0.7500278E-01 0.3033965E+00 0.2647690E+00 0.3029690E+01 0.4205757E-02 0.8886597E-01 -0.1018828E+00 -0.1301685E-01
105 -1.003408 -0.149167 3.397862 0.2181010E+00 0.8374259E+00 0.2611036E+01 0.6502736E+01 0.2270030E-01 0.3664693E+00 -0.5235821E+00 -0.1571128E+00
110 2.726209 1.902361 -0.716682 0.1592814E+00 0.6624223E+00 0.1440295E+01 0.4868778E+01 0.2215991E-01 0.2447865E+00 -0.3239675E+00 -0.7918094E-01
111 2.704217 1.871887 0.687657 0.1710024E+00 0.7135348E+00 0.1679672E+01 0.5087858E+01 0.2883895E-01 0.2701876E+00 -0.3619915E+00 -0.9180392E-01
112 3.897660 -0.616707 -2.250250 0.2264586E+00 0.7995218E+00 0.2661647E+01 0.7251553E+01 0.9955168E-02 0.3748276E+00 -0.5497747E+00 -0.1749471E+00
113 3.854628 -0.701700 2.215376 0.2351140E+00 0.8513913E+00 0.2946923E+01 0.7249056E+01 0.4146525E-02 0.3990562E+00 -0.5852645E+00 -0.1862083E+00
115 -0.788027 -0.001673 0.007711 0.2152894E+00 0.8421271E+00 0.2783936E+01 0.6328101E+01 0.6797040E-02 0.3623989E+00 -0.5142660E+00 -0.1518671E+00
117 0.189365 -0.360367 2.405033 0.3644900E-01 0.1437866E+00 0.4897056E-01 0.1920307E+01 0.8581817E-02 0.3546921E-01 -0.3499176E-01 0.4774498E-03
118 -0.130731 0.005665 -4.511531 0.2205297E+00 0.8053515E+00 0.2581111E+01 0.6887677E+01 0.1618649E-01 0.3653503E+00 -0.5293627E+00 -0.1640124E+00
119 0.437020 -1.834176 1.547404 0.3610900E-01 0.1443088E+00 0.4844638E-01 0.1883704E+01 0.1350761E-01 0.3537793E-01 -0.3467866E-01 0.6992734E-03
120 0.527631 -1.826975 -1.532920 0.4036196E-01 0.1562438E+00 0.5855461E-01 0.2094582E+01 0.2158846E-01 0.3967670E-01 -0.4029245E-01 -0.6157453E-03
121 1.452687 -2.714544 1.958687 0.8593227E-01 0.3448143E+00 0.3530489E+00 0.3344170E+01 0.3014609E-02 0.1055156E+00 -0.1248277E+00 -0.1931205E-01
123 1.577338 -2.693634 -1.967467 0.1394713E+00 0.5642994E+00 0.1048137E+01 0.4580487E+01 0.3777464E-01 0.2017485E+00 -0.2624221E+00 -0.6067365E-01
124 2.478433 -0.335697 -2.705980 0.1741920E+00 0.6781094E+00 0.1623325E+01 0.5521118E+01 0.5964964E-01 0.2690150E+00 -0.3685026E+00 -0.9948765E-01
125 2.449807 -0.360497 2.690233 0.1784049E+00 0.6939862E+00 0.1730241E+01 0.5614017E+01 0.4085872E-01 0.2779998E+00 -0.3825030E+00 -0.1045032E+00
126 0.497555 3.308293 1.508388 0.1484712E+00 0.5852480E+00 0.1173613E+01 0.4901664E+01 0.3362685E-01 0.2170700E+00 -0.2878281E+00 -0.7075804E-01
127 -0.190520 2.382330 2.381765 0.1495241E+00 0.6199014E+00 0.1248238E+01 0.4682480E+01 0.1759177E-01 0.2242617E+00 -0.2935481E+00 -0.6928638E-01
128 0.054667 -1.115040 3.536969 0.1194521E+00 0.4563074E+00 0.7065490E+00 0.4375339E+01 0.3098459E-01 0.1592387E+00 -0.2044006E+00 -0.4516187E-01
129 0.014721 -1.136452 -3.492558 0.1177467E+00 0.4500661E+00 0.6858559E+00 0.4330969E+01 0.2623446E-01 0.1562286E+00 -0.1999407E+00 -0.4371208E-01
130 0.099534 -0.268092 0.516570 0.1959164E+00 0.6488649E+00 0.1999947E+01 0.7018491E+01 0.9150601E-02 0.2978963E+00 -0.4335764E+00 -0.1356801E+00
131 0.152825 -0.375274 -2.385110 0.3877934E-01 0.1521589E+00 0.5641258E-01 0.2012100E+01 0.2379738E-01 0.3811645E-01 -0.3819317E-01 -0.7671632E-04
132 0.091171 -0.272944 -0.511334 0.1955999E+00 0.6473190E+00 0.1989719E+01 0.7016318E+01 0.1445946E-01 0.2971280E+00 -0.4324262E+00 -0.1352982E+00
134 0.286898 -2.514539 2.724126 0.1396650E+00 0.5429115E+00 0.1006328E+01 0.4771957E+01 0.5660452E-01 0.1984332E+00 -0.2611385E+00 -0.6270531E-01
135 0.364076 -2.515869 -2.693067 0.1492015E+00 0.5993441E+00 0.1209140E+01 0.4825686E+01 0.5212215E-01 0.2204010E+00 -0.2909659E+00 -0.7056493E-01
136 0.696503 -3.197308 0.882755 0.1158005E+00 0.4734315E+00 0.7035325E+00 0.4004422E+01 0.1353487E-01 0.1578977E+00 -0.1974376E+00 -0.3953986E-01
137 3.097163 -0.769735 0.870120 0.1343908E+00 0.5639799E+00 0.1004308E+01 0.4308228E+01 0.1464286E-01 0.1952364E+00 -0.2494778E+00 -0.5424143E-01
138 2.699883 -1.528117 -1.996688 0.1328689E+00 0.5212751E+00 0.9092572E+00 0.4573534E+01 0.3519836E-01 0.1862154E+00 -0.2421120E+00 -0.5589663E-01
139 2.659905 -1.602041 1.969426 0.1800540E+00 0.7011098E+00 0.1769633E+01 0.5642847E+01 0.4885090E-01 0.2816956E+00 -0.3881138E+00 -0.1064182E+00
140 0.532854 -3.924849 2.230887 0.2216983E+00 0.8053873E+00 0.2599054E+01 0.6948306E+01 0.1162724E-01 0.3674011E+00 -0.5334554E+00 -0.1660543E+00
141 0.788926 -3.193139 -0.868505 0.1547064E+00 0.6451042E+00 0.1352391E+01 0.4762452E+01 0.1920047E-01 0.2355289E+00 -0.3097818E+00 -0.7425288E-01
142 1.873271 3.047189 -0.706003 0.1263781E+00 0.5022799E+00 0.8300794E+00 0.4366370E+01 0.2917694E-01 0.1750942E+00 -0.2246183E+00 -0.4952418E-01
143 1.872521 3.054464 0.705410 0.1287718E+00 0.5132108E+00 0.8678872E+00 0.4409122E+01 0.3476531E-01 0.1798188E+00 -0.2313350E+00 -0.5151614E-01
144 3.229851 3.137037 0.016377 0.2384568E+00 0.8756640E+00 0.3069462E+01 0.7215923E+01 0.1629373E-02 0.4092242E+00 -0.5995323E+00 -0.1903082E+00
145 -1.355383 2.584704 1.618592 0.1511376E+00 0.5760515E+00 0.1195943E+01 0.5129864E+01 0.9441413E-01 0.2191363E+00 -0.2942598E+00 -0.7512346E-01
146 -0.379651 -3.058751 -1.574962 0.1441433E+00 0.5415209E+00 0.1066241E+01 0.5042611E+01 0.1108671E+00 0.2040318E+00 -0.2726833E+00 -0.6865156E-01
148 1.012958 -0.097308 3.483533 0.8387652E-01 0.3402969E+00 0.3385669E+00 0.3254537E+01 0.5932693E-02 0.1028623E+00 -0.1206505E+00 -0.1778812E-01
149 -1.350036 -3.022280 0.198185 0.4263706E-01 0.1211642E+00 0.7583636E-01 0.2959496E+01 0.7093885E-02 0.3513507E-01 -0.3997909E-01 -0.4844021E-02
150 -0.088893 0.036291 4.546384 0.2206683E+00 0.8031981E+00 0.2578423E+01 0.6913379E+01 0.1594986E-01 0.3652336E+00 -0.5296676E+00 -0.1644340E+00
151 0.718888 -3.917617 -2.223668 0.2375250E+00 0.8677087E+00 0.3031920E+01 0.7234715E+01 0.2890169E-02 0.4061858E+00 -0.5954445E+00 -0.1892587E+00
152 0.497300 3.298589 -1.507250 0.1498120E+00 0.5908713E+00 0.1196800E+01 0.4928307E+01 0.3648872E-01 0.2198117E+00 -0.2919055E+00 -0.7209384E-01
153 -1.376109 -3.012628 -0.598973 0.3125142E+00 -0.1554089E+01 0.5359355E+01 -0.6381460E+01 0.5183499E-02 0.1542084E+00 -0.6969391E+00 -0.5427307E+00
154 3.124026 -0.720441 -0.922348 0.1321583E+00 0.5605012E+00 0.9608061E+00 0.4215615E+01 0.1253806E-01 0.1918693E+00 -0.2436132E+00 -0.5174396E-01
155 -0.499699 -3.060651 1.584830 0.2039200E+00 0.7735005E+00 0.2235945E+01 0.6293886E+01 0.2249262E-01 0.3317636E+00 -0.4701520E+00 -0.1383885E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 120 1 13 2.459545 2.460655 29
2 141 1 24 1.902020 1.902595 23
3 146 1 26 1.948031 1.948946 24
4 123 1 33 1.949816 1.950334 23
5 135 1 39 1.924429 1.925025 23
6 151 1 41 1.747423 1.747428 21
7 118 2 5 1.749219 1.749254 24
8 71 3 15 2.459000 2.460112 27
9 145 3 23 1.926487 1.927718 23
10 127 3 25 1.915526 1.916030 23
11 59 3 34 1.963507 1.964045 23
12 126 3 40 1.927800 1.928330 23
13 62 3 43 1.741888 1.741892 22
14 88 4 16 2.552712 2.553850 29
15 137 4 22 1.956666 1.957133 23
16 93 4 27 2.044985 2.045342 26
17 139 4 35 1.852435 1.852768 22
18 125 4 38 1.857061 1.857456 22
19 113 4 44 1.751422 1.751428 20
20 131 5 13 2.460274 2.461550 27
21 69 5 18 1.951177 1.951646 24
22 103 5 28 1.748419 1.748499 22
23 104 5 29 2.182725 2.183454 25
24 129 5 39 1.998492 1.999304 24
25 144 6 8 1.745777 1.745783 21
26 81 6 15 2.423516 2.424696 27
27 110 6 20 1.891106 1.891545 23
28 111 6 27 1.863000 1.863421 22
29 142 6 31 1.992132 1.992698 23
30 143 6 40 1.983910 1.984466 23
31 150 7 9 1.748951 1.748989 23
32 117 7 16 2.485720 2.486951 29
33 105 7 19 1.753170 1.753293 22
34 68 7 25 1.970063 1.970525 26
35 128 7 32 1.992559 1.993287 23
36 148 7 38 2.136118 2.136918 25
37 119 10 16 2.487302 2.488365 29
38 155 10 17 1.780736 1.780955 22
39 136 10 24 1.994594 1.995078 23
40 134 10 32 1.927693 1.928403 23
41 121 10 35 2.125621 2.126416 26
42 140 10 37 1.747116 1.747152 22
43 90 11 13 2.642370 2.643191 29
44 94 11 20 1.990100 1.990756 26
45 154 11 22 1.939372 1.940022 23
46 124 11 29 1.841444 1.842006 22
47 138 11 33 1.946713 1.947325 23
48 112 11 42 1.739384 1.739394 20
49 64 12 15 2.439054 2.440226 27
50 72 12 18 1.934045 1.934594 25
51 56 12 21 1.929132 1.930446 27
52 60 12 30 1.742246 1.742248 20
53 152 12 31 1.924437 1.924958 23
54 57 12 34 1.947432 1.947943 23
55 132 13 36 1.573692 1.573706 21
56 115 14 36 1.532033 1.532099 19
57 98 14 45 1.709267 1.714664 23
58 97 14 46 1.716192 1.721935 24
59 66 15 36 1.607422 1.607450 23
60 130 16 36 1.573237 1.573247 22
61 149 17 47 1.720973 1.724770 22
62 53 19 23 2.908698 2.917058 31
63 96 21 28 2.907248 2.915327 31
64 99 21 46 1.009039 1.009115 18
65 100 23 45 1.010444 1.010522 18
66 153 26 47 1.002808 1.002884 17

Timing

Factor
Cpu 32533.01
System 353.61
Elapsed 33516.54


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