GENERAL INFO

Title: /AsTaW As01Ta05W04O34-0H-iso-15369
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114788
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO34Ta5W4
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: -14
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 1.49
System 0.07
Elapsed 2.28

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.70
System 0.08
Elapsed 3.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 1.49

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.10
Elapsed 3.73

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -280.9581 eV
Kinetic Energy 348.7466 eV
Coulomb (Steric+OrbInt) Energy 160.6691 eV
XC Energy -395.9568 eV
Solvation -240.8647 eV
Total Bonding Energy -408.3639 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000051472
Orthogonalized Fragments: 0.00036840141470
SCF: 0.00025424525262

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
6.37702609 -1.40300076 -37.68030926 38.24186945

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.51612990 29.19494047 -14.81231996 -83.63797733 18.37848685 181.15410723

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.777268 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.011 41.107 219.897 310.016
Internal Energy (kcal.mol-1): 0.889 0.889 97.499 99.277
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 188.359 194.320
G (kJ.mol-1 // kcal.mol-1) -39370 // -9409.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.096234 -3.679002 -0.010210
W -2.219379 -0.007543 2.931699
W 1.098594 1.915326 2.944735
W 3.130482 1.914271 -0.030035
O 4.866066 -2.576114 0.118756
O 1.448457 2.532694 4.597361
O -4.685651 2.909753 0.206456
O 0.819598 -1.413665 0.367391
O 0.005208 0.012723 -1.990618
O 0.826814 1.400110 0.347545
O -1.629518 -0.016952 0.335190
O -3.093423 -1.905869 -1.911474
O 3.372795 0.053541 0.309981
O -3.178168 1.837447 -1.957197
O 1.520497 0.046961 3.163564
O 3.095490 1.736529 -1.809781
O -0.779547 -1.262256 3.105865
O 0.053962 3.642638 -1.937682
O -1.640492 -2.957843 0.320217
O -1.704875 2.947145 0.215682
O -0.011254 -3.437663 -1.785850
O -0.743241 1.332582 3.128908
O 3.061311 -1.719549 -1.889368
O 2.860683 -2.117842 2.088049
O 4.809332 2.527863 0.218737
O 2.780349 2.104101 2.094439
O -4.230201 -0.028297 -0.091192
O 0.415246 -3.521877 2.035407
O 2.157513 3.583896 -0.056411
O -3.237618 -1.346190 2.146654
O -4.619717 -2.964563 0.235602
O -3.184726 1.355911 2.097878
O 2.063456 -3.670173 -0.080410
O 0.456674 3.453915 2.094869
O -0.211508 -5.455858 0.105902
O 1.439815 -2.554493 4.612916
O -0.170763 5.494518 0.206969
O -2.877452 0.033083 4.607475
Ta 0.086850 3.676054 -0.098681
Ta 3.126578 -1.937385 -0.061472
Ta -3.266326 1.750684 -0.120548
Ta -3.242599 -1.757827 -0.088548
Ta 1.132656 -1.919376 2.904518
As 0.001294 -0.011406 -0.334891

Total CPs

Type CP Number
3,-3 44
3,+1 22
3,+3 7
3,-1 58

CP type: (3,-3) Atom

CP # x y z rho
1 0.096234 -3.679002 -0.010210 0.4361415E+07
2 -2.219379 -0.007543 2.931699 0.4361416E+07
3 1.098594 1.915326 2.944735 0.4361415E+07
4 3.130482 1.914271 -0.030035 0.4361415E+07
5 4.866066 -2.576114 0.118756 0.3189490E+03
6 1.448457 2.532694 4.597361 0.3190560E+03
7 -4.685651 2.909753 0.206456 0.3189404E+03
8 0.819598 -1.413665 0.367391 0.3190042E+03
9 0.005208 0.012723 -1.990618 0.3191163E+03
10 0.826814 1.400110 0.347545 0.3190363E+03
11 -1.629518 -0.016952 0.335190 0.3190241E+03
12 -3.093423 -1.905869 -1.911474 0.3190042E+03
13 3.372795 0.053541 0.309981 0.3188146E+03
14 -3.178168 1.837447 -1.957197 0.3189894E+03
15 1.520497 0.046961 3.163564 0.3188469E+03
16 3.095490 1.736529 -1.809781 0.3191245E+03
17 -0.779547 -1.262256 3.105865 0.3188536E+03
18 0.053962 3.642638 -1.937682 0.3189943E+03
19 -1.640492 -2.957843 0.320217 0.3188151E+03
20 -1.704875 2.947145 0.215682 0.3187697E+03
21 -0.011254 -3.437663 -1.785850 0.3191241E+03
22 -0.743241 1.332582 3.128908 0.3188552E+03
23 3.061311 -1.719549 -1.889368 0.3190115E+03
24 2.860683 -2.117842 2.088049 0.3188781E+03
25 4.809332 2.527863 0.218737 0.3190510E+03
26 2.780349 2.104101 2.094439 0.3189272E+03
27 -4.230201 -0.028297 -0.091192 0.3187972E+03
28 0.415246 -3.521877 2.035407 0.3188604E+03
29 2.157513 3.583896 -0.056411 0.3188542E+03
30 -3.237618 -1.346190 2.146654 0.3189724E+03
31 -4.619717 -2.964563 0.235602 0.3189471E+03
32 -3.184726 1.355911 2.097878 0.3189650E+03
33 2.063456 -3.670173 -0.080410 0.3188296E+03
34 0.456674 3.453915 2.094869 0.3189590E+03
35 -0.211508 -5.455858 0.105902 0.3190416E+03
36 1.439815 -2.554493 4.612916 0.3189638E+03
37 -0.170763 5.494518 0.206969 0.3189428E+03
38 -2.877452 0.033083 4.607475 0.3190491E+03
39 0.086850 3.676054 -0.098681 0.3882647E+07
40 3.126578 -1.937385 -0.061472 0.3882647E+07
41 -3.266326 1.750684 -0.120548 0.3882647E+07
42 -3.242599 -1.757827 -0.088548 0.3882647E+07
43 1.132656 -1.919376 2.904518 0.3882648E+07
44 0.001294 -0.011406 -0.334891 0.4276105E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -0.480586 -0.832619 1.470734 0.5673829E-02 0.2128243E-01 0.3449692E-03 0.5844119E+00 -0.1394981E+01 0.4065309E-02 -0.2810011E-02 0.1255298E-02
46 -2.883150 0.207314 0.065509 0.2496881E-01 0.9084236E-01 0.1141848E-01 0.1618035E+01 -0.4095666E+01 0.2126481E-01 -0.1981904E-01 0.1445776E-02
51 -3.433402 -0.003903 1.266734 0.1077553E-01 0.4654504E-01 0.1385579E-02 0.7782823E+00 -0.1225230E+01 0.9266890E-02 -0.6897519E-02 0.2369371E-02
52 -0.888101 -1.555421 0.170766 0.8408346E-02 0.3329051E-01 0.8690378E-03 0.7196872E+00 -0.1425531E+01 0.6546699E-02 -0.4770771E-02 0.1775928E-02
53 1.784102 -0.021277 0.173352 0.8475302E-02 0.3366775E-01 0.8820536E-03 0.7210926E+00 -0.1417153E+01 0.6622857E-02 -0.4828777E-02 0.1794081E-02
58 -1.232803 2.135249 1.682350 0.4058415E-02 0.1567235E-01 0.2862686E-03 0.4540180E+00 -0.3505312E+01 0.2908540E-02 -0.1898990E-02 0.1009549E-02
61 -2.486141 -0.789976 1.075272 0.1920272E-01 0.6918153E-01 0.6270410E-02 0.1371600E+01 -0.3315451E+01 0.1548398E-01 -0.1367258E-01 0.1811402E-02
65 -0.894410 1.544789 0.110675 0.8050622E-02 0.3078461E-01 0.7574611E-03 0.7238724E+00 -0.1446261E+01 0.6059273E-02 -0.4422394E-02 0.1636879E-02
69 -2.493626 0.808477 0.992308 0.1972212E-01 0.7152907E-01 0.6491420E-02 0.1386926E+01 -0.2907235E+01 0.1605507E-01 -0.1422788E-01 0.1827193E-02
73 -1.374075 -2.019515 1.705633 0.4634222E-02 0.1822875E-01 0.3814172E-03 0.4869498E+00 -0.3093727E+01 0.3407979E-02 -0.2258770E-02 0.1149209E-02
75 2.448321 -0.053690 1.731884 0.4485061E-02 0.1741656E-01 0.3616117E-03 0.4826118E+00 -0.4068398E+01 0.3252987E-02 -0.2151834E-02 0.1101154E-02
77 -0.487815 0.826462 1.485900 0.5223276E-02 0.1950320E-01 0.2878934E-03 0.5555787E+00 -0.1387854E+01 0.3702015E-02 -0.2528230E-02 0.1173785E-02
78 1.679453 1.727662 1.314107 0.2117000E-01 0.7986356E-01 0.9065763E-02 0.1397867E+01 -0.5963460E+01 0.1796220E-01 -0.1595852E-01 0.2003685E-02
81 0.977880 -0.003260 1.503760 0.5313034E-02 0.1967937E-01 0.2893022E-03 0.5664647E+00 -0.1375241E+01 0.3744382E-02 -0.2568920E-02 0.1175461E-02
88 0.007956 0.022603 3.124476 0.1249028E-01 0.6098247E-01 0.2474727E-02 0.7597932E+00 -0.1250323E+01 0.1209433E-01 -0.8943044E-02 0.3151286E-02
95 0.711738 -2.262608 1.404773 0.2122709E-01 0.7566043E-01 0.7374350E-02 0.1482160E+01 -0.3003383E+01 0.1728261E-01 -0.1565011E-01 0.1632499E-02
101 1.730738 -2.954654 1.272738 0.1141269E-01 0.4730295E-01 0.1381909E-02 0.8427620E+00 -0.1197792E+01 0.9544872E-02 -0.7264007E-02 0.2280866E-02
103 0.562898 2.543449 1.028373 0.2014105E-01 0.7343440E-01 0.7125233E-02 0.1399106E+01 -0.3411284E+01 0.1652000E-01 -0.1468141E-01 0.1838597E-02
105 1.191250 2.622534 0.083938 0.2566833E-01 0.9644517E-01 0.1126852E-01 0.1595862E+01 -0.2435616E+01 0.2248725E-01 -0.2086320E-01 0.1624047E-02
107 1.766916 -1.745801 1.261261 0.2063321E-01 0.7268985E-01 0.7959406E-02 0.1471467E+01 -0.1517027E+02 0.1657167E-01 -0.1497088E-01 0.1600790E-02
111 1.617127 -2.398238 0.098221 0.2581886E-01 0.9730781E-01 0.1261626E-01 0.1597204E+01 -0.3398187E+01 0.2269382E-01 -0.2106069E-01 0.1633132E-02
115 1.717417 2.967940 1.285668 0.1154133E-01 0.5248054E-01 0.1749762E-02 0.7739416E+00 -0.1222117E+01 0.1043913E-01 -0.7758118E-02 0.2681009E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 0.013404 0.027456 1.766475 0.3314647E-02 0.1243385E-01 0.5893335E-04 0.4083850E+00 -0.1700862E+00 0.2283883E-02 -0.1459304E-02 0.8245793E-03
56 -0.941954 1.606734 1.298467 0.3301955E-02 0.1324286E-01 0.7735971E-04 0.3809928E+00 -0.1551547E+00 0.2417369E-02 -0.1524024E-02 0.8933449E-03
64 -3.098848 -0.009848 1.108850 0.1030432E-01 0.4358430E-01 0.7497325E-03 0.7714637E+00 -0.4627211E+00 0.8665037E-02 -0.6434000E-02 0.2231037E-02
72 -0.915706 -1.580897 1.300400 0.3700186E-02 0.1498855E-01 0.9684397E-04 0.4069672E+00 -0.2112151E+00 0.2752252E-02 -0.1757367E-02 0.9948856E-03
82 1.577124 -2.678131 1.131047 0.1100956E-01 0.4487423E-01 0.7761303E-03 0.8366929E+00 -0.5698864E+00 0.9043453E-02 -0.6868348E-02 0.2175105E-02
92 1.829163 -0.007037 1.332932 0.3563674E-02 0.1434892E-01 0.8786582E-04 0.3992919E+00 -0.1471308E+00 0.2630212E-02 -0.1673194E-02 0.9570182E-03
114 1.526419 2.658266 1.117730 0.1088746E-01 0.4858483E-01 0.9047913E-03 0.7585603E+00 -0.4384623E+00 0.9633076E-02 -0.7119946E-02 0.2513130E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -3.979338 -2.402086 0.086353 0.1774172E+00 0.6747503E+00 0.1686036E+01 0.5720881E+01 0.1955245E-01 0.2732987E+00 -0.3779097E+00 -0.1046111E+00
49 -4.025414 2.369532 0.055634 0.1765994E+00 0.6682623E+00 0.1662881E+01 0.5732117E+01 0.1781551E-01 0.2709836E+00 -0.3749016E+00 -0.1039180E+00
50 -3.756099 -0.837196 -0.087782 0.1256371E+00 0.5009672E+00 0.8413145E+00 0.4335111E+01 0.2353038E-01 0.1739840E+00 -0.2227263E+00 -0.4874225E-01
54 -3.765664 0.805857 -0.103126 0.1155692E+00 0.4669959E+00 0.7096169E+00 0.4046105E+01 0.1708806E-01 0.1565624E+00 -0.1963759E+00 -0.3981345E-01
55 -3.216004 1.538483 1.039230 0.6484112E-01 0.2717394E+00 0.2057719E+00 0.2653860E+01 0.1619744E-01 0.7533817E-01 -0.8274148E-01 -0.7403318E-02
57 -3.219987 1.796377 -1.104374 0.1853654E+00 0.7286558E+00 0.1902049E+01 0.5699087E+01 0.2049326E-02 0.2944707E+00 -0.4067774E+00 -0.1123067E+00
59 -3.163775 -1.836716 -1.065529 0.1881689E+00 0.7378650E+00 0.1959426E+01 0.5770537E+01 0.5612033E-02 0.3003890E+00 -0.4163118E+00 -0.1159228E+00
60 -3.230281 -1.536918 1.079832 0.6191507E-01 0.2599341E+00 0.1852142E+00 0.2568880E+01 0.1714298E-01 0.7114484E-01 -0.7730614E-01 -0.6161304E-02
62 -1.443612 -0.667650 3.014798 0.1502425E+00 0.6168841E+00 0.1247025E+01 0.4743124E+01 0.1743344E-01 0.2247289E+00 -0.2952368E+00 -0.7050791E-01
63 -2.756799 -0.722734 2.500650 0.1797890E+00 0.6871965E+00 0.1731462E+01 0.5742982E+01 0.2404378E-01 0.2789726E+00 -0.3861461E+00 -0.1071735E+00
66 -2.434683 2.379436 0.054134 0.1208383E+00 0.5125816E+00 0.8248753E+00 0.3970617E+01 0.5250864E-02 0.1702330E+00 -0.2123206E+00 -0.4208758E-01
67 -2.573993 0.014175 3.832306 0.2066811E+00 0.7490810E+00 0.2234182E+01 0.6646390E+01 0.1948575E-02 0.3322920E+00 -0.4773137E+00 -0.1450218E+00
68 -2.401294 0.855210 0.086108 0.4033161E-01 0.1620794E+00 0.6589224E-01 0.2016637E+01 0.2574589E-01 0.4063221E-01 -0.4074457E-01 -0.1123579E-03
70 -1.915462 -0.008566 1.602893 0.2613633E-01 0.9212529E-01 0.1756103E-01 0.1721770E+01 0.9111547E-01 0.2196332E-01 -0.2089533E-01 0.1067999E-02
71 -2.726036 0.720581 2.473343 0.1747099E+00 0.6765246E+00 0.1637506E+01 0.5561502E+01 0.2618633E-01 0.2695246E+00 -0.3699181E+00 -0.1003935E+00
74 -2.385690 -0.875913 0.104458 0.4449060E-01 0.1800646E+00 0.8342828E-01 0.2137791E+01 0.1957044E-01 0.4604996E-01 -0.4708376E-01 -0.1033800E-02
76 -1.428092 0.692297 3.027252 0.1203400E+00 0.4980875E+00 0.7740702E+00 0.4058116E+01 0.1346465E-01 0.1672353E+00 -0.2099487E+00 -0.4271341E-01
79 -0.825101 -3.283471 0.161855 0.1528458E+00 0.6215812E+00 0.1285608E+01 0.4844006E+01 0.9885894E-02 0.2290528E+00 -0.3027103E+00 -0.7365752E-01
80 -0.862152 3.281612 0.064392 0.1325326E+00 0.5586443E+00 0.9982463E+00 0.4249609E+01 0.5613035E-02 0.1920249E+00 -0.2443887E+00 -0.5236381E-01
83 0.041156 -3.546396 -0.965030 0.2087258E+00 0.8299782E+00 0.2456143E+01 0.6097802E+01 0.3214311E-02 0.3492065E+00 -0.4909184E+00 -0.1417119E+00
84 1.139081 -3.657795 -0.043266 0.1352495E+00 0.5175842E+00 0.9273548E+00 0.4744514E+01 0.2660441E-01 0.1885843E+00 -0.2477725E+00 -0.5918822E-01
85 0.122789 1.591223 3.032880 0.1411922E+00 0.5804634E+00 0.1089724E+01 0.4544885E+01 0.1618459E-01 0.2066664E+00 -0.2682169E+00 -0.6155052E-01
86 0.443839 2.491437 0.104957 0.4214481E-01 0.1696416E+00 0.7335244E-01 0.2073262E+01 0.1589042E-01 0.4292825E-01 -0.4344610E-01 -0.5178425E-03
87 0.394393 -0.686218 0.002591 0.1593487E+00 0.3641750E+00 0.8139655E+00 0.8862386E+01 0.4127965E-02 0.1951733E+00 -0.2993029E+00 -0.1041296E+00
89 0.003491 -0.000203 -1.139741 0.2029353E+00 0.5872442E+00 0.1668562E+01 0.8223505E+01 0.2255014E-02 0.2990909E+00 -0.4513708E+00 -0.1522799E+00
90 -0.050021 4.647990 0.066201 0.1763735E+00 0.6691399E+00 0.1660310E+01 0.5712395E+01 0.2032609E-01 0.2707897E+00 -0.3742943E+00 -0.1035047E+00
91 0.399553 0.666246 -0.006193 0.1585843E+00 0.3583102E+00 0.7981503E+00 0.8935545E+01 0.3132365E-02 0.1931224E+00 -0.2966672E+00 -0.1035448E+00
93 0.071286 3.658637 -1.083829 0.1858923E+00 0.7326484E+00 0.1917248E+01 0.5694909E+01 0.1388173E-02 0.2959566E+00 -0.4087512E+00 -0.1127945E+00
94 0.280376 3.549995 1.049418 0.6794403E-01 0.2858215E+00 0.2291508E+00 0.2727536E+01 0.1964187E-01 0.8011976E-01 -0.8878414E-01 -0.8664390E-02
96 0.448455 -2.502535 0.168118 0.4642482E-01 0.1730441E+00 0.7831706E-01 0.2388032E+01 0.2497957E-01 0.4605880E-01 -0.4885658E-01 -0.2797779E-02
97 0.750352 -2.763741 2.433728 0.1365773E+00 0.5497169E+00 0.1016780E+01 0.4540511E+01 0.2687073E-01 0.1956193E+00 -0.2538094E+00 -0.5819008E-01
98 0.963311 -1.640600 1.609629 0.2828394E-01 0.1112683E+00 0.2719026E-01 0.1626079E+01 0.4504395E-01 0.2608352E-01 -0.2434995E-01 0.1733567E-02
99 0.123093 -1.562608 3.006452 0.1100734E+00 0.4781061E+00 0.6913792E+00 0.3643841E+01 0.9709482E-02 0.1522736E+00 -0.1850207E+00 -0.3274710E-01
100 1.175943 3.617128 -0.073902 0.1014359E+00 0.4161857E+00 0.5452175E+00 0.3652964E+01 0.1980423E-01 0.1327106E+00 -0.1613748E+00 -0.2866418E-01
102 0.958490 1.653567 1.615262 0.2622297E-01 0.9266564E-01 0.1761960E-01 0.1721198E+01 0.7207462E-01 0.2208994E-01 -0.2101346E-01 0.1076472E-02
104 0.752683 2.729118 2.477579 0.1728498E+00 0.6728771E+00 0.1607468E+01 0.5492782E+01 0.2621046E-01 0.2661448E+00 -0.3640704E+00 -0.9792556E-01
106 1.297474 -2.259750 3.817748 0.1822700E+00 0.6893068E+00 0.1774267E+01 0.5857685E+01 0.1993040E-02 0.2831237E+00 -0.3939207E+00 -0.1107970E+00
108 1.937429 -1.639248 0.136749 0.4523974E-01 0.1845063E+00 0.8784768E-01 0.2145205E+01 0.1690136E-01 0.4724288E-01 -0.4835918E-01 -0.1116298E-02
109 1.328448 -0.876087 3.036402 0.1133725E+00 0.4870478E+00 0.7303283E+00 0.3757403E+01 0.1203325E-01 0.1574261E+00 -0.1930902E+00 -0.3566413E-01
110 2.048839 -2.020330 2.461575 0.1511397E+00 0.5998045E+00 0.1244346E+01 0.4926831E+01 0.1994664E-01 0.2230981E+00 -0.2962450E+00 -0.7314694E-01
112 1.989005 2.009385 2.477098 0.1630687E+00 0.6282520E+00 0.1407178E+01 0.5338639E+01 0.3103701E-01 0.2444591E+00 -0.3318552E+00 -0.8739610E-01
113 1.945122 1.624532 0.147197 0.4851245E-01 0.1789079E+00 0.8593931E-01 0.2485454E+01 0.3821667E-01 0.4834578E-01 -0.5196460E-01 -0.3618815E-02
116 2.556532 -2.845565 -0.069184 0.1125503E+00 0.4533392E+00 0.6721529E+00 0.3988116E+01 0.3127205E-01 0.1508886E+00 -0.1884424E+00 -0.3755379E-01
117 2.932597 2.009537 1.082156 0.8340910E-01 0.3318445E+00 0.3265236E+00 0.3306493E+01 0.3150231E-01 0.1010258E+00 -0.1190905E+00 -0.1806469E-01
118 2.598966 2.793851 -0.039683 0.1479290E+00 0.5697715E+00 0.1137638E+01 0.5004198E+01 0.3444735E-01 0.2137639E+00 -0.2850850E+00 -0.7132109E-01
119 3.090997 -1.821710 -1.040611 0.1846378E+00 0.7411781E+00 0.1913371E+01 0.5566191E+01 0.6485901E-02 0.2954272E+00 -0.4055598E+00 -0.1101326E+00
120 2.977683 -2.027549 1.067654 0.8020227E-01 0.3352342E+00 0.3247831E+00 0.3066027E+01 0.9543113E-02 0.9869891E-01 -0.1135893E+00 -0.1489036E-01
121 3.249123 -0.884480 0.129842 0.1067378E+00 0.4593804E+00 0.6433937E+00 0.3602778E+01 0.4706649E-02 0.1455236E+00 -0.1762022E+00 -0.3067854E-01
122 3.247800 0.920074 0.146580 0.1534408E+00 0.6315473E+00 0.1308791E+01 0.4798536E+01 0.5534299E-02 0.2315288E+00 -0.3051708E+00 -0.7364199E-01
123 3.109509 1.819523 -0.987862 0.2122269E+00 0.8287105E+00 0.2511755E+01 0.6278816E+01 0.5446956E-02 0.3549234E+00 -0.5026693E+00 -0.1477458E+00
124 4.032292 2.244934 0.105495 0.2046690E+00 0.7575377E+00 0.2229103E+01 0.6465903E+01 0.1348404E-01 0.3303465E+00 -0.4713086E+00 -0.1409621E+00
125 4.055756 -2.279585 0.036268 0.1763040E+00 0.6731440E+00 0.1668183E+01 0.5674690E+01 0.2596813E-01 0.2713525E+00 -0.3744189E+00 -0.1030665E+00
126 -2.390689 -2.386256 0.121118 0.1061360E+00 0.4592802E+00 0.6367884E+00 0.3569767E+01 0.9562005E-02 0.1448602E+00 -0.1749003E+00 -0.3004013E-01
127 -0.782809 -0.014705 -0.011459 0.1615846E+00 0.3713253E+00 0.8426927E+00 0.8895942E+01 0.2921829E-02 0.1995246E+00 -0.3062178E+00 -0.1066932E+00
128 -0.068124 -4.633750 0.053418 0.2033895E+00 0.7525147E+00 0.2198388E+01 0.6441383E+01 0.1624407E-01 0.3273873E+00 -0.4666458E+00 -0.1392586E+00
129 1.312555 0.917078 3.051203 0.1463916E+00 0.6046419E+00 0.1183026E+01 0.4634204E+01 0.1374737E-01 0.2175251E+00 -0.2838896E+00 -0.6636458E-01
130 0.268706 -3.581783 1.066367 0.1034720E+00 0.4139558E+00 0.5292211E+00 0.3796329E+01 0.1542166E-01 0.1344723E+00 -0.1654557E+00 -0.3098336E-01
131 1.287059 2.247937 3.833015 0.2078872E+00 0.7524429E+00 0.2260015E+01 0.6681168E+01 0.2812564E-02 0.3348737E+00 -0.4816367E+00 -0.1467630E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 96 1 13 2.407818 2.409446 29
2 79 1 24 1.909311 1.909597 25
3 83 1 26 1.795186 1.795275 25
4 130 1 33 2.076297 2.076628 25
5 84 1 39 1.968494 1.968902 25
6 128 1 41 1.807043 1.807067 23
7 125 2 5 1.861794 1.861803 22
8 86 3 15 2.434458 2.436711 29
9 93 3 23 1.839598 1.839611 24
10 80 3 25 1.959697 1.959860 25
11 100 3 34 2.073143 2.073341 27
12 94 3 40 2.235572 2.235774 28
13 90 3 43 1.861880 1.861890 23
14 70 4 16 2.662684 2.663904 29
15 62 4 22 1.917748 1.918173 25
16 76 4 27 2.003450 2.003897 26
17 63 4 35 1.856093 1.856329 23
18 71 4 38 1.867126 1.867479 23
19 67 4 44 1.800814 1.800830 26
20 108 5 13 2.404238 2.406586 29
21 121 5 18 2.040192 2.040369 25
22 119 5 28 1.841987 1.841998 24
23 120 5 29 2.173409 2.173608 25
24 116 5 39 2.033013 2.033191 27
25 131 6 8 1.798532 1.798536 24
26 102 6 15 2.661712 2.662956 29
27 129 6 20 1.927869 1.928281 25
28 85 6 27 1.940584 1.941093 26
29 112 6 31 1.893922 1.894325 25
30 104 6 40 1.871253 1.871600 24
31 49 7 9 1.861412 1.861420 23
32 68 7 16 2.451811 2.454197 29
33 57 7 19 1.840810 1.840816 24
34 66 7 25 1.995670 1.995826 26
35 54 7 32 2.023534 2.023728 25
36 55 7 38 2.254754 2.254932 26
37 74 10 16 2.410857 2.413340 29
38 59 10 17 1.835001 1.835007 24
39 126 10 24 2.043007 2.043220 25
40 50 10 32 1.991642 1.991834 25
41 60 10 35 2.272796 2.273017 27
42 48 10 37 1.859500 1.859508 23
43 98 11 13 2.605909 2.607538 29
44 109 11 20 2.020892 2.021187 25
45 99 11 22 2.031961 2.032215 25
46 110 11 29 1.921481 1.921681 26
47 97 11 33 1.959092 1.959328 26
48 106 11 42 1.848335 1.848342 24
49 113 12 15 2.390359 2.392430 29
50 122 12 18 1.906998 1.907325 24
51 123 12 21 1.788941 1.788978 22
52 124 12 30 1.804694 1.804711 24
53 117 12 31 2.161485 2.161832 26
54 118 12 34 1.932618 1.933053 25
55 87 13 36 1.768941 1.768952 24
56 89 14 36 1.655908 1.655911 23
57 91 15 36 1.771886 1.771909 24
58 127 16 36 1.763118 1.763129 22

Timing

Factor
Cpu 160004.73
System 657.09
Elapsed 161799.33


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