GENERAL INFO

Title: /PTaW P01Ta02W07O31-0H-iso-34560
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116030
Program: ADF 2019
Author: Buils, Jordi
Formula: O31PTa2W7
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 0.62
System 0.01
Elapsed 0.68

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -304.3731 eV
Kinetic Energy 321.8936 eV
Coulomb (Steric+OrbInt) Energy -30.8688 eV
XC Energy -322.1739 eV
Solvation -31.4650 eV
Total Bonding Energy -366.9872 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000049597
Orthogonalized Fragments: 0.00047897876849
SCF: 0.00034504730777

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
-0.74551618 -10.56144752 -22.38826641 24.76558985

Quadrupole moment

XX YY ZZ XY XZ YZ
12.51662351 -11.10485457 6.34657452 -21.05636449 10.41211721 8.53974098

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.887586 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.900 40.871 194.693 284.463
Internal Energy (kcal.mol-1): 0.889 0.889 96.580 98.358
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 168.648 174.610
G (kJ.mol-1 // kcal.mol-1) -35349.7 // -8448.8

QTAIM

Geometry in the CP search

Atom x y z
W -0.972136 -3.780559 0.553957
W 2.170368 -2.404866 -0.276292
W 1.392126 1.826403 3.212028
W -2.701052 2.516451 0.368094
W -3.276947 -0.839897 -0.176143
W 0.824071 -1.976044 3.020681
W 3.451224 1.066472 0.507719
O 3.500148 -3.530970 -0.420537
O 2.024967 1.872204 4.848342
O -3.724113 3.912599 0.174514
O 0.418623 -1.217153 0.482593
O 0.308175 0.735873 -1.281422
O 1.051675 1.249685 0.995752
O -1.372464 0.492477 0.670502
O -2.427232 -0.799268 -1.718872
O 3.165081 -0.744511 0.254485
O 1.130867 -2.798823 4.529284
O 1.659019 -0.398698 3.224760
O -2.975270 0.394266 4.505856
O -0.941916 -1.260243 3.176284
O 0.795053 3.285670 -2.810525
O -2.339331 -2.580741 0.263096
O -1.135543 3.025383 -0.458592
O 1.311457 4.506346 -0.308898
O -0.406963 1.383095 3.451240
O 1.917842 -1.875280 -1.926123
O 1.997263 -2.765880 1.795263
O 5.170368 1.214602 0.294842
O 3.234578 1.656511 2.239430
O -3.721690 1.159527 -0.365908
O -0.469719 -3.678014 2.265522
O 2.796459 2.124889 -0.831435
O -3.387647 -0.539662 1.793105
O -4.867278 -1.451807 -0.549624
O -2.683288 2.232869 2.170898
O 0.604934 -3.718519 -0.413257
O 1.230798 3.524191 2.820067
O -1.633542 -5.372568 0.324829
Ta 0.857797 2.941452 -1.058456
Ta -2.075727 0.335419 2.976313
P 0.099166 0.277218 0.164028

Total CPs

Type CP Number
3,-3 41
3,+1 20
3,+3 4
3,-1 56

CP type: (3,-3) Atom

CP # x y z rho
1 -0.972136 -3.780559 0.553957 0.4361416E+07
2 2.170368 -2.404866 -0.276292 0.4361413E+07
3 1.392126 1.826403 3.212028 0.4361415E+07
4 -2.701052 2.516451 0.368094 0.4361416E+07
5 -3.276947 -0.839897 -0.176143 0.4361413E+07
6 0.824071 -1.976044 3.020681 0.4361415E+07
7 3.451224 1.066472 0.507719 0.4361416E+07
8 3.500148 -3.530970 -0.420537 0.3192980E+03
9 2.024967 1.872204 4.848342 0.3192495E+03
10 -3.724113 3.912599 0.174514 0.3193049E+03
11 0.418623 -1.217153 0.482593 0.3187939E+03
12 0.308175 0.735873 -1.281422 0.3189286E+03
13 1.051675 1.249685 0.995752 0.3188001E+03
14 -1.372464 0.492477 0.670502 0.3187728E+03
15 -2.427232 -0.799268 -1.718872 0.3192914E+03
16 3.165081 -0.744511 0.254485 0.3187970E+03
17 1.130867 -2.798823 4.529284 0.3192830E+03
18 1.659019 -0.398698 3.224760 0.3190316E+03
19 -2.975270 0.394266 4.505856 0.3191786E+03
20 -0.941916 -1.260243 3.176284 0.3188268E+03
21 0.795053 3.285670 -2.810525 0.3191409E+03
22 -2.339331 -2.580741 0.263096 0.3188098E+03
23 -1.135543 3.025383 -0.458592 0.3188336E+03
24 1.311457 4.506346 -0.308898 0.3191364E+03
25 -0.406963 1.383095 3.451240 0.3188357E+03
26 1.917842 -1.875280 -1.926123 0.3193194E+03
27 1.997263 -2.765880 1.795263 0.3189711E+03
28 5.170368 1.214602 0.294842 0.3193264E+03
29 3.234578 1.656511 2.239430 0.3189724E+03
30 -3.721690 1.159527 -0.365908 0.3189523E+03
31 -0.469719 -3.678014 2.265522 0.3191372E+03
32 2.796459 2.124889 -0.831435 0.3189514E+03
33 -3.387647 -0.539662 1.793105 0.3189089E+03
34 -4.867278 -1.451807 -0.549624 0.3192988E+03
35 -2.683288 2.232869 2.170898 0.3190057E+03
36 0.604934 -3.718519 -0.413257 0.3189256E+03
37 1.230798 3.524191 2.820067 0.3192935E+03
38 -1.633542 -5.372568 0.324829 0.3193224E+03
39 0.857797 2.941452 -1.058456 0.3882646E+07
40 -2.075727 0.335419 2.976313 0.3882646E+07
41 0.099166 0.277218 0.164028 0.2439597E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -2.569871 0.590772 0.141110 0.2430512E-01 0.9263445E-01 0.1075557E-01 0.1517062E+01 -0.2800405E+01 0.2129458E-01 -0.1943056E-01 0.1864027E-02
43 -2.255387 0.046419 1.438533 0.2891273E-01 0.1154368E+00 0.1861367E-01 0.1625863E+01 -0.4882993E+01 0.2705966E-01 -0.2526011E-01 0.1799552E-02
44 -1.269896 -1.262517 0.336704 0.6200225E-02 0.2519707E-01 0.4720599E-03 0.5722804E+00 -0.1364196E+01 0.4800335E-02 -0.3301404E-02 0.1498931E-02
45 0.012841 -2.422442 1.297937 0.1131265E-01 0.3794249E-01 0.1424088E-02 0.1035368E+01 -0.1819525E+01 0.7960599E-02 -0.6435576E-02 0.1525023E-02
46 -1.732088 -1.754288 1.686573 0.4016555E-02 0.1587386E-01 0.2510339E-03 0.4405753E+00 -0.1866044E+01 0.2937045E-02 -0.1905624E-02 0.1031420E-02
50 -0.593025 -0.639475 1.692317 0.7924935E-02 0.3163380E-01 0.7735926E-03 0.6862062E+00 -0.1409797E+01 0.6176770E-02 -0.4445092E-02 0.1731678E-02
53 0.696750 -3.240063 1.153989 0.1189700E-01 0.4817665E-01 0.1737026E-02 0.8868273E+00 -0.1375696E+01 0.9809624E-02 -0.7575085E-02 0.2234539E-02
55 0.117175 -0.055453 3.244445 0.1075391E-01 0.4904385E-01 0.1677559E-02 0.7361601E+00 -0.1308925E+01 0.9678314E-02 -0.7095665E-02 0.2582649E-02
56 -0.327938 0.957477 1.886999 0.8569357E-02 0.3528278E-01 0.9409396E-03 0.7008591E+00 -0.1389225E+01 0.6910808E-02 -0.5000920E-02 0.1909888E-02
58 -0.657847 1.656816 -0.192672 0.1333031E-01 0.5543758E-01 0.2777957E-02 0.9315565E+00 -0.1612584E+01 0.1139140E-01 -0.8923401E-02 0.2467997E-02
60 1.160774 3.158405 1.074543 0.3813723E-02 0.1312236E-01 0.1378699E-03 0.4888585E+00 -0.1449736E+01 0.2454350E-02 -0.1628111E-02 0.8262392E-03
61 1.736726 -0.174991 0.397241 0.1062286E-01 0.4391704E-01 0.1627770E-02 0.8054701E+00 -0.1511485E+01 0.8793418E-02 -0.6607575E-02 0.2185842E-02
62 0.989862 -0.248539 1.753634 0.8208513E-02 0.3377189E-01 0.8891233E-03 0.6815513E+00 -0.1419903E+01 0.6587702E-02 -0.4732431E-02 0.1855271E-02
64 0.759865 1.793284 -0.238488 0.2500043E-01 0.9240399E-01 0.8627906E-02 0.1594049E+01 -0.1808557E+01 0.2153802E-01 -0.1997504E-01 0.1562980E-02
65 -2.420427 -0.120263 0.984735 0.2880798E-01 0.1129118E+00 0.1785929E-01 0.1652197E+01 -0.4790871E+01 0.2659165E-01 -0.2495536E-01 0.1636292E-02
69 2.262859 -0.764089 1.676691 0.4991590E-02 0.2042114E-01 0.4340977E-03 0.4919617E+00 -0.2113844E+01 0.3822125E-02 -0.2538964E-02 0.1283161E-02
72 -2.001709 1.140157 1.643208 0.2401311E-01 0.9019762E-01 0.9263492E-02 0.1526976E+01 -0.2163839E+01 0.2077167E-01 -0.1899393E-01 0.1777736E-02
85 0.929204 -1.808130 1.530418 0.2434716E-01 0.8791747E-01 0.9916984E-02 0.1603068E+01 -0.2935506E+01 0.2052531E-01 -0.1907126E-01 0.1454054E-02
92 2.037573 1.447465 1.744552 0.2851353E-01 0.1176576E+00 0.1906222E-01 0.1558636E+01 -0.4363121E+01 0.2725067E-01 -0.2508692E-01 0.2163742E-02
97 1.534921 1.950130 -0.109314 0.2038719E-01 0.7377310E-01 0.5364021E-02 0.1421164E+01 -0.1758204E+01 0.1666400E-01 -0.1488473E-01 0.1779273E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.350785 -1.418865 1.341321 0.3470972E-02 0.1386116E-01 0.8405432E-04 0.3955779E+00 -0.9188344E-01 0.2538659E-02 -0.1612028E-02 0.9266316E-03
57 0.072222 0.017371 2.121147 0.4607225E-02 0.1834912E-01 0.1252130E-03 0.4790678E+00 -0.9090693E-01 0.3424456E-02 -0.2261633E-02 0.1162824E-02
66 1.892749 -0.473632 1.470362 0.4604267E-02 0.1904174E-01 0.1841815E-03 0.4611484E+00 -0.3636262E+00 0.3539502E-02 -0.2318568E-02 0.1220934E-02
113 0.453769 -2.702947 1.082186 0.1011335E-01 0.3921609E-01 0.6019534E-03 0.8310756E+00 -0.5314729E+00 0.7893995E-02 -0.5983969E-02 0.1910027E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -2.279430 -0.167804 0.255910 0.3936147E-01 0.1528433E+00 0.5450338E-01 0.2053456E+01 0.1236744E+00 0.3855127E-01 -0.3889170E-01 -0.3404342E-03
49 -1.462780 -0.505252 3.075308 0.1281557E+00 0.5490996E+00 0.9517473E+00 0.4088134E+01 0.1711131E-01 0.1850496E+00 -0.2328243E+00 -0.4777473E-01
51 -0.123188 -3.734337 0.044796 0.1781228E+00 0.7063611E+00 0.1753031E+01 0.5501134E+01 0.4277036E-01 0.2796347E+00 -0.3826790E+00 -0.1030444E+00
52 -0.696796 -3.719026 1.474676 0.2129398E+00 0.7971458E+00 0.2458027E+01 0.6564024E+01 0.4594455E-01 0.3508778E+00 -0.5024692E+00 -0.1515914E+00
54 -1.330420 -4.643042 0.430604 0.2429729E+00 0.8646785E+00 0.3106492E+01 0.7539716E+01 0.3060764E-02 0.4157560E+00 -0.6153424E+00 -0.1995864E+00
59 0.431243 1.580610 3.328027 0.1689584E+00 0.6822052E+00 0.1601575E+01 0.5215923E+01 0.1202929E-01 0.2619646E+00 -0.3533779E+00 -0.9141329E-01
63 0.480728 0.662260 0.509597 0.1868226E+00 0.5725444E+00 0.1657579E+01 0.7348291E+01 0.2241154E-01 0.2707250E+00 -0.3983139E+00 -0.1275889E+00
67 1.523706 0.658018 3.210212 0.6597961E-01 0.2746779E+00 0.2055303E+00 0.2702749E+01 0.1124811E-01 0.7671236E-01 -0.8475526E-01 -0.8042898E-02
68 2.684689 -1.522226 0.005699 0.1155102E+00 0.4901667E+00 0.7438438E+00 0.3851559E+01 0.1224362E-01 0.1603572E+00 -0.1981727E+00 -0.3781551E-01
70 -2.812744 -0.815202 -1.006072 0.2293142E+00 0.8840230E+00 0.2912602E+01 0.6696808E+01 0.3392445E-01 0.3940094E+00 -0.5670130E+00 -0.1730036E+00
71 -2.761337 -0.125788 2.336725 0.1324196E+00 0.5324199E+00 0.9515233E+00 0.4452590E+01 0.2170325E-01 0.1875136E+00 -0.2419223E+00 -0.5440865E-01
73 -2.388304 1.322504 2.535287 0.8219661E-01 0.3462022E+00 0.3546776E+00 0.3092952E+01 0.2315912E-01 0.1023165E+00 -0.1180824E+00 -0.1576593E-01
74 -1.994656 1.479569 0.513331 0.4272887E-01 0.1688037E+00 0.6733331E-01 0.2131900E+01 0.2178446E-01 0.4312864E-01 -0.4405636E-01 -0.9277140E-03
75 -2.560966 0.367414 3.798997 0.2213148E+00 0.8257781E+00 0.2637856E+01 0.6757210E+01 0.5482305E-02 0.3701278E+00 -0.5338111E+00 -0.1636833E+00
76 -1.697726 -3.129989 0.394815 0.1770095E+00 0.7540620E+00 0.1829211E+01 0.5099573E+01 0.3012305E-01 0.2859017E+00 -0.3832880E+00 -0.9738625E-01
77 2.207449 1.139352 0.740647 0.4242067E-01 0.1607728E+00 0.6218540E-01 0.2211549E+01 0.7064524E-01 0.4161033E-01 -0.4302747E-01 -0.1417139E-02
78 -1.187542 0.887145 3.218235 0.1099037E+00 0.4858554E+00 0.7033287E+00 0.3576516E+01 0.2202831E-01 0.1533788E+00 -0.1852938E+00 -0.3191495E-01
79 -0.115071 -1.588719 3.094184 0.1514245E+00 0.6178764E+00 0.1265997E+01 0.4797762E+01 0.2062938E-01 0.2264971E+00 -0.2985250E+00 -0.7202796E-01
80 0.148030 -2.849850 2.601666 0.6223924E-01 0.2501197E+00 0.1699268E+00 0.2693016E+01 0.1790647E-01 0.6975231E-01 -0.7697469E-01 -0.7222379E-02
81 1.247783 3.909411 1.254996 0.5063233E-02 0.1765921E-01 0.5788129E-03 0.5825793E+00 0.2374373E+00 0.3371864E-02 -0.2328925E-02 0.1042939E-02
82 1.305817 2.743531 2.999224 0.2358529E+00 0.8910734E+00 0.3057228E+01 0.6962552E+01 0.1426233E-01 0.4070182E+00 -0.5912682E+00 -0.1842499E+00
83 1.102061 3.782527 -0.654311 0.2107686E+00 0.8096045E+00 0.2431144E+01 0.6353557E+01 0.2131555E-01 0.3492619E+00 -0.4961227E+00 -0.1468608E+00
84 0.567052 1.788973 -1.146944 0.6230338E-01 0.2562141E+00 0.1792809E+00 0.2633476E+01 0.1718135E-01 0.7081626E-01 -0.7757900E-01 -0.6762734E-02
86 3.286801 0.098995 0.367701 0.1734472E+00 0.7285252E+00 0.1737053E+01 0.5102474E+01 0.2055570E-01 0.2763076E+00 -0.3704838E+00 -0.9417627E-01
87 -1.677256 0.409296 1.787488 0.4399708E-01 0.1863014E+00 0.8435766E-01 0.2028165E+01 0.3517993E-01 0.4679400E-01 -0.4701263E-01 -0.2186346E-03
88 -0.494800 0.367822 0.368743 0.1959769E+00 0.6668415E+00 0.2083396E+01 0.6832801E+01 0.1293445E-01 0.3009900E+00 -0.4352697E+00 -0.1342797E+00
89 -2.334894 -0.026333 1.244661 0.2904903E-01 0.1222069E+00 0.2347443E-01 0.1547878E+01 0.7234676E+01 0.2824954E-01 -0.2594736E-01 0.2302183E-02
90 1.866754 2.500502 -0.924361 0.8782107E-01 0.3784384E+00 0.4233273E+00 0.3159482E+01 0.1436905E-01 0.1128926E+00 -0.1311756E+00 -0.1828302E-01
91 0.824678 3.128131 -2.001899 0.2149564E+00 0.7884867E+00 0.2451434E+01 0.6741185E+01 0.1988595E-01 0.3528867E+00 -0.5086518E+00 -0.1557650E+00
93 -4.136959 -1.169815 -0.379174 0.2394019E+00 0.8772547E+00 0.3087824E+01 0.7250483E+01 0.2706696E-01 0.4112308E+00 -0.6031479E+00 -0.1919171E+00
94 -3.253998 3.271192 0.263587 0.2409192E+00 0.8886513E+00 0.3131782E+01 0.7233261E+01 0.6801431E-02 0.4159355E+00 -0.6097082E+00 -0.1937727E+00
95 -3.237424 1.779653 -0.020196 0.1803072E+00 0.6910589E+00 0.1753150E+01 0.5738342E+01 0.5783489E-01 0.2804070E+00 -0.3880493E+00 -0.1076423E+00
96 -0.189485 2.972429 -0.736632 0.9326241E-01 0.4176550E+00 0.5023727E+00 0.3164510E+01 0.1538865E-01 0.1246789E+00 -0.1449440E+00 -0.2026515E-01
98 1.197033 1.505127 2.066039 0.5564212E-01 0.2264885E+00 0.1357539E+00 0.2467401E+01 0.1068180E-01 0.6103300E-01 -0.6544388E-01 -0.4410876E-02
99 1.735245 1.849856 4.095441 0.2330471E+00 0.8636270E+00 0.2936246E+01 0.7041955E+01 0.1973780E-01 0.3973388E+00 -0.5787708E+00 -0.1814320E+00
100 4.380972 1.147446 0.392783 0.2429050E+00 0.8952858E+00 0.3187285E+01 0.7278563E+01 0.1766065E-02 0.4207307E+00 -0.6176400E+00 -0.1969093E+00
101 3.319319 1.381669 1.434118 0.1849861E+00 0.6948677E+00 0.1818606E+01 0.5955835E+01 0.6079386E-01 0.2882495E+00 -0.4027821E+00 -0.1145326E+00
102 -2.774389 -1.752057 0.060150 0.1099705E+00 0.4703056E+00 0.6718406E+00 0.3698511E+01 0.2042985E-01 0.1508605E+00 -0.1841447E+00 -0.3328414E-01
103 -1.857751 2.780195 -0.072511 0.1797199E+00 0.7369443E+00 0.1821826E+01 0.5351871E+01 0.3000202E-01 0.2871587E+00 -0.3900813E+00 -0.1029226E+00
104 -2.686101 2.354822 1.334338 0.1934926E+00 0.7245396E+00 0.1999354E+01 0.6156372E+01 0.4274665E-01 0.3066122E+00 -0.4320895E+00 -0.1254773E+00
105 0.234303 -0.327291 0.290273 0.1999017E+00 0.7048977E+00 0.2220043E+01 0.6681099E+01 0.4106999E-01 0.3137118E+00 -0.4511991E+00 -0.1374873E+00
106 0.183378 0.463249 -0.423446 0.2163755E+00 0.8452096E+00 0.2833518E+01 0.6358124E+01 0.4000496E-01 0.3647827E+00 -0.5182631E+00 -0.1534803E+00
107 2.063114 -2.581331 0.816232 0.9436297E-01 0.3868563E+00 0.4434238E+00 0.3483904E+01 0.2491747E-01 0.1206331E+00 -0.1445522E+00 -0.2391907E-01
108 3.087577 1.635442 -0.204336 0.1905001E+00 0.7282940E+00 0.1961919E+01 0.5967584E+01 0.5112637E-01 0.3024722E+00 -0.4228708E+00 -0.1203987E+00
109 0.920634 2.051806 -0.030412 0.2664517E-01 0.9996680E-01 0.2023342E-01 0.1638532E+01 0.3390829E+00 0.2348608E-01 -0.2198047E-01 0.1505617E-02
110 1.335686 -3.084133 -0.329637 0.1073413E+00 0.4255632E+00 0.5866702E+00 0.3925791E+01 0.1518503E-01 0.1405385E+00 -0.1746863E+00 -0.3414774E-01
111 2.348112 1.725341 2.683522 0.9743079E-01 0.3870304E+00 0.4739808E+00 0.3673064E+01 0.1167741E-01 0.1237379E+00 -0.1507182E+00 -0.2698027E-01
112 -3.316226 -0.673296 0.867920 0.1265308E+00 0.5095609E+00 0.8257239E+00 0.4312651E+01 0.1254192E-01 0.1764917E+00 -0.2255932E+00 -0.4910151E-01
114 0.645274 -1.596647 1.703595 0.2556578E-01 0.9194540E-01 0.1639440E-01 0.1662832E+01 0.6189681E+00 0.2169464E-01 -0.2040293E-01 0.1291712E-02
115 2.030210 -2.117810 -1.166051 0.2348498E+00 0.9195000E+00 0.3109662E+01 0.6699544E+01 0.2610404E-01 0.4099263E+00 -0.5899775E+00 -0.1800513E+00
116 1.440138 -2.393097 2.351556 0.1728987E+00 0.6530274E+00 0.1574345E+01 0.5662412E+01 0.2366514E-01 0.2629091E+00 -0.3625615E+00 -0.9965231E-01
117 1.267513 -1.761629 0.110046 0.6653236E-01 0.2711966E+00 0.2039005E+00 0.2775772E+01 0.2565073E-01 0.7656527E-01 -0.8533139E-01 -0.8766116E-02
118 -3.491374 0.215787 -0.261024 0.1055508E+00 0.4160325E+00 0.5592814E+00 0.3904710E+01 0.1832946E-01 0.1370257E+00 -0.1700432E+00 -0.3301755E-01
119 0.990448 -2.421338 3.837019 0.2391777E+00 0.8534099E+00 0.3011611E+01 0.7441434E+01 0.3883449E-02 0.4068430E+00 -0.6003336E+00 -0.1934906E+00
120 1.263603 -1.121761 3.125952 0.2046395E+00 0.8141487E+00 0.2368039E+01 0.6014855E+01 0.1738908E-01 0.3397325E+00 -0.4759279E+00 -0.1361954E+00
121 2.888011 -3.013818 -0.352578 0.2367072E+00 0.8971832E+00 0.3089647E+01 0.6956931E+01 0.3018512E-01 0.4095989E+00 -0.5949021E+00 -0.1853031E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 76 1 24 1.842115 1.842304 23
2 52 1 33 1.786727 1.786931 23
3 51 1 39 1.851081 1.851541 22
4 54 1 41 1.739094 1.739109 22
5 121 2 5 1.748494 1.748506 21
6 84 3 14 2.283939 2.285176 27
7 109 3 15 2.668227 2.670798 29
8 91 3 23 1.786664 1.786716 22
9 96 3 25 2.083335 2.083597 26
10 83 3 26 1.793471 1.793479 25
11 90 3 34 2.115826 2.116403 27
12 87 4 16 2.415783 2.417613 27
13 75 4 21 1.775428 1.775437 24
14 49 4 22 1.967652 1.967985 26
15 78 4 27 2.026809 2.027001 25
16 71 4 35 1.971518 1.971903 23
17 73 4 38 2.148985 2.149689 27
18 117 5 13 2.248372 2.249494 27
19 68 5 18 2.006977 2.007224 24
20 115 5 28 1.751049 1.751103 22
21 107 5 29 2.109891 2.110482 25
22 110 5 39 2.048176 2.048910 27
23 99 6 8 1.755024 1.755034 22
24 98 6 15 2.315252 2.316598 27
25 67 6 20 2.241086 2.241344 27
26 59 6 27 1.868278 1.868560 22
27 111 6 31 2.090320 2.091069 28
28 82 6 40 1.749899 1.749904 22
29 94 7 9 1.741653 1.741657 20
30 74 7 16 2.439891 2.440850 27
31 103 7 25 1.842076 1.842230 23
32 95 7 32 1.849784 1.850184 22
33 104 7 38 1.825057 1.825370 23
34 48 10 16 2.473678 2.474583 29
35 70 10 17 1.761727 1.761880 22
36 102 10 24 2.025486 2.025632 24
37 118 10 32 2.057062 2.057821 27
38 112 10 35 1.995077 1.995740 27
39 93 10 37 1.744441 1.744475 22
40 114 11 13 2.679962 2.681640 31
41 119 11 19 1.745558 1.745578 23
42 120 11 20 1.796331 1.796601 23
43 79 11 22 1.911882 1.912134 25
44 116 11 29 1.871328 1.871799 23
45 80 11 33 2.267347 2.268335 30
46 77 12 15 2.455520 2.456700 27
47 86 12 18 1.850855 1.851090 23
48 100 12 30 1.738596 1.738603 21
49 101 12 31 1.842255 1.842651 23
50 108 12 34 1.828196 1.828500 24
51 105 13 36 1.560987 1.561140 21
52 106 14 36 1.530808 1.530884 21
53 63 15 36 1.595220 1.595489 21
54 89 16 35 2.527155 2.529135 29
55 88 16 36 1.571161 1.571241 23
56 81 26 40 3.280481 3.290055 35

Timing

Factor
Cpu 37988.64
System 538.94
Elapsed 39356.41


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