GENERAL INFO

Title: /PMoW P01Mo00W09O31-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115210
Program: ADF 2019
Author: Buils, Jordi
Formula: O31PW9
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: -3
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 0.58
System 0.04
Elapsed 0.66

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 1.33
System 0.05
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -315.2458 eV
Kinetic Energy 314.3219 eV
Coulomb (Steric+OrbInt) Energy -38.8158 eV
XC Energy -306.2626 eV
Solvation -11.6711 eV
Total Bonding Energy -357.6733 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050858
Orthogonalized Fragments: 0.00050433789772
SCF: 0.00035436493125

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
-0.00858314 0.01574711 -11.00098657 11.00100118

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.99964386 -0.01226496 -0.02098078 -9.08139483 0.00178432 18.08103869

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.937951 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.908 40.816 190.769 280.493
Internal Energy (kcal.mol-1): 0.889 0.889 97.355 99.133
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 167.505 173.466
G (kJ.mol-1 // kcal.mol-1) -34442.9 // -8232

QTAIM

Geometry in the CP search

Atom x y z
W -0.868641 -3.580834 0.504038
W 0.991422 3.230106 -0.311304
W -2.140711 0.262927 2.973400
W 2.299773 -2.472237 -0.312100
W 1.298797 1.721541 2.973338
W -2.666857 2.543075 0.502091
W -3.292332 -0.754992 -0.310096
W 0.842439 -1.987167 2.973744
W 3.534451 1.038684 0.502968
O 3.641255 -3.575752 -0.256819
O 1.770157 2.328631 4.523208
O -3.631969 3.963082 0.325800
O 0.413562 -1.406256 0.547006
O 0.000821 -0.001104 -1.593033
O 1.011314 1.060830 0.545824
O -1.423728 0.345158 0.546457
O -2.925450 -0.779467 -2.008761
O 3.175311 -0.741458 0.094028
O 1.132252 -2.697676 4.524233
O 1.507810 -0.268095 3.184812
O -2.900871 0.369089 4.523768
O -0.986687 -1.174350 3.183719
O 0.789077 2.924597 -2.010209
O -2.229969 -2.379155 0.095367
O -0.945623 3.122607 0.093574
O 1.276696 4.943549 -0.256203
O -0.522695 1.439073 3.183768
O 2.137426 -2.144007 -2.010969
O 2.139381 -2.695481 1.910465
O 5.246807 1.164632 0.328073
O 3.247675 1.373705 2.259248
O -3.672968 1.238479 -0.347391
O -0.433912 -3.501798 2.260133
O 2.908607 2.561766 -0.348127
O -3.403862 -0.504448 1.909848
O -4.918516 -1.365795 -0.256059
O -2.813742 2.126032 2.257929
O 0.763501 -3.798868 -0.347202
O 1.264296 3.198926 1.909344
O -1.614690 -5.126955 0.326379
P 0.000395 -0.000594 -0.106889

Total CPs

Type CP Number
3,-3 41
3,+3 4
3,+1 22
3,-1 58

CP type: (3,-3) Atom

CP # x y z rho
1 -0.868641 -3.580834 0.504038 0.4361416E+07
2 0.991422 3.230106 -0.311304 0.4361414E+07
3 -2.140711 0.262927 2.973400 0.4361414E+07
4 2.299773 -2.472237 -0.312100 0.4361414E+07
5 1.298797 1.721541 2.973338 0.4361414E+07
6 -2.666857 2.543075 0.502091 0.4361416E+07
7 -3.292332 -0.754992 -0.310096 0.4361414E+07
8 0.842439 -1.987167 2.973744 0.4361414E+07
9 3.534451 1.038684 0.502968 0.4361416E+07
10 3.641255 -3.575752 -0.256819 0.3193493E+03
11 1.770157 2.328631 4.523208 0.3193710E+03
12 -3.631969 3.963082 0.325800 0.3193938E+03
13 0.413562 -1.406256 0.547006 0.3187985E+03
14 0.000821 -0.001104 -1.593033 0.3190550E+03
15 1.011314 1.060830 0.545824 0.3187990E+03
16 -1.423728 0.345158 0.546457 0.3187986E+03
17 -2.925450 -0.779467 -2.008761 0.3193741E+03
18 3.175311 -0.741458 0.094028 0.3187784E+03
19 1.132252 -2.697676 4.524233 0.3193711E+03
20 1.507810 -0.268095 3.184812 0.3188791E+03
21 -2.900871 0.369089 4.523768 0.3193709E+03
22 -0.986687 -1.174350 3.183719 0.3188799E+03
23 0.789077 2.924597 -2.010209 0.3193739E+03
24 -2.229969 -2.379155 0.095367 0.3187785E+03
25 -0.945623 3.122607 0.093574 0.3187785E+03
26 1.276696 4.943549 -0.256203 0.3193495E+03
27 -0.522695 1.439073 3.183768 0.3188793E+03
28 2.137426 -2.144007 -2.010969 0.3193741E+03
29 2.139381 -2.695481 1.910465 0.3190771E+03
30 5.246807 1.164632 0.328073 0.3193935E+03
31 3.247675 1.373705 2.259248 0.3190570E+03
32 -3.672968 1.238479 -0.347391 0.3189609E+03
33 -0.433912 -3.501798 2.260133 0.3190575E+03
34 2.908607 2.561766 -0.348127 0.3189612E+03
35 -3.403862 -0.504448 1.909848 0.3190757E+03
36 -4.918516 -1.365795 -0.256059 0.3193493E+03
37 -2.813742 2.126032 2.257929 0.3190573E+03
38 0.763501 -3.798868 -0.347202 0.3189608E+03
39 1.264296 3.198926 1.909344 0.3190754E+03
40 -1.614690 -5.126955 0.326379 0.3193933E+03
41 0.000395 -0.000594 -0.106889 0.2439630E+04

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -1.461534 -1.467926 1.461624 0.3837433E-02 0.1576211E-01 0.1563736E-03 0.4112130E+00 -0.6271638E+00 0.2897085E-02 -0.1853642E-02 0.1043443E-02
56 0.000007 -0.000988 1.928425 0.4154998E-02 0.1689303E-01 0.1009533E-03 0.4380500E+00 -0.3469367E-02 0.3123838E-02 -0.2024418E-02 0.1099419E-02
69 -0.541670 2.005290 1.463954 0.3819235E-02 0.1568653E-01 0.1560737E-03 0.4099338E+00 -0.6423113E+00 0.2882356E-02 -0.1843080E-02 0.1039276E-02
73 2.007010 -0.533506 1.465037 0.3822568E-02 0.1570782E-01 0.1567148E-03 0.4099738E+00 -0.6446357E+00 0.2886294E-02 -0.1845634E-02 0.1040660E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -1.181082 -1.263026 0.226881 0.1022822E-01 0.4437202E-01 0.1556573E-02 0.7484637E+00 -0.1428641E+01 0.8779122E-02 -0.6465239E-02 0.2313883E-02
44 -2.500869 -0.179378 0.998852 0.2706644E-01 0.1063214E+00 0.1494994E-01 0.1581410E+01 -0.3307115E+01 0.2472596E-01 -0.2287159E-01 0.1854377E-02
47 -2.473952 0.957215 0.168658 0.2775505E-01 0.1094135E+00 0.1686482E-01 0.1602430E+01 -0.5309253E+01 0.2554088E-01 -0.2372840E-01 0.1812481E-02
49 -0.662663 -0.720039 1.629563 0.7493925E-02 0.3080984E-01 0.7040945E-03 0.6418584E+00 -0.1370163E+01 0.5958955E-02 -0.4215450E-02 0.1743505E-02
53 -1.624526 -1.583423 1.571365 0.3865534E-02 0.1580637E-01 0.2129811E-03 0.4150784E+00 -0.1370780E+01 0.2907766E-02 -0.1863938E-02 0.1043828E-02
54 -0.560304 2.194810 1.568978 0.3843569E-02 0.1572326E-01 0.2092988E-03 0.4133281E+00 -0.1352849E+01 0.2891330E-02 -0.1851844E-02 0.1039486E-02
57 -0.000815 -0.001426 3.137393 0.1177088E-01 0.5753026E-01 0.2218909E-02 0.7295663E+00 -0.1246810E+01 0.1133722E-01 -0.8291867E-02 0.3045349E-02
59 0.954173 -0.213684 1.629974 0.7489446E-02 0.3078508E-01 0.7031531E-03 0.6417349E+00 -0.1370428E+01 0.5954008E-02 -0.4211746E-02 0.1742263E-02
60 0.455169 1.520992 -1.235411 0.7862751E-02 0.2943506E-01 0.9743218E-03 0.7278453E+00 -0.2317421E+01 0.5798517E-02 -0.4238269E-02 0.1560248E-02
61 -0.502899 1.655508 0.226328 0.1019680E-01 0.4423234E-01 0.1545545E-02 0.7469873E+00 -0.1427769E+01 0.8748765E-02 -0.6439445E-02 0.2309320E-02
67 1.094691 2.257154 0.995398 0.2708662E-01 0.1062817E+00 0.1491116E-01 0.1583967E+01 -0.3272731E+01 0.2472806E-01 -0.2288570E-01 0.1842362E-02
68 -0.291153 0.932961 1.629382 0.7499365E-02 0.3082844E-01 0.7051432E-03 0.6422476E+00 -0.1370448E+01 0.5963052E-02 -0.4218994E-02 0.1744058E-02
72 2.062942 1.667903 0.166506 0.2780270E-01 0.1098167E+00 0.1703456E-01 0.1601117E+01 -0.5469568E+01 0.2562902E-01 -0.2380385E-01 0.1825169E-02
74 2.179645 -0.612364 1.569401 0.3846578E-02 0.1574219E-01 0.2098551E-03 0.4133699E+00 -0.1352113E+01 0.2894838E-02 -0.1854128E-02 0.1040710E-02
75 1.684326 -0.391750 0.225784 0.1023890E-01 0.4442526E-01 0.1559922E-02 0.7488681E+00 -0.1428310E+01 0.8790405E-02 -0.6474494E-02 0.2315911E-02
76 1.407764 -2.076977 0.997388 0.2705388E-01 0.1061838E+00 0.1488055E-01 0.1582234E+01 -0.3272855E+01 0.2469762E-01 -0.2284929E-01 0.1848334E-02
80 -1.544014 -0.367214 -1.233028 0.7885698E-02 0.2953688E-01 0.9793625E-03 0.7288678E+00 -0.2306690E+01 0.5819833E-02 -0.4255447E-02 0.1564387E-02
84 -2.086992 1.108156 1.486635 0.1978546E-01 0.6900013E-01 0.5534111E-02 0.1445463E+01 -0.2282563E+01 0.1565573E-01 -0.1406144E-01 0.1594298E-02
88 0.083928 -2.363015 1.487069 0.1977162E-01 0.6885843E-01 0.5499440E-02 0.1446749E+01 -0.2271284E+01 0.1562728E-01 -0.1403994E-01 0.1587332E-02
92 1.090401 -1.154737 -1.232344 0.7915535E-02 0.2959950E-01 0.9833708E-03 0.7319182E+00 -0.2304311E+01 0.5835934E-02 -0.4271993E-02 0.1563941E-02
96 2.002985 1.253457 1.486962 0.1981176E-01 0.6902670E-01 0.5531277E-02 0.1448109E+01 -0.2275317E+01 0.1566937E-01 -0.1408207E-01 0.1587301E-02
111 0.406300 -2.621304 0.169709 0.2782297E-01 0.1097224E+00 0.1695812E-01 0.1604440E+01 -0.5299356E+01 0.2562220E-01 -0.2381379E-01 0.1808407E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.810229 -0.143170 2.387665 0.1966268E+00 0.7448981E+00 0.2084438E+01 0.6150645E+01 0.5086444E-01 0.3150498E+00 -0.4438752E+00 -0.1288253E+00
46 -2.308143 -0.200521 0.119576 0.5655323E-01 0.2135203E+00 0.1267676E+00 0.2689075E+01 0.2071941E-01 0.5951057E-01 -0.6564105E-01 -0.6130484E-02
48 -1.279923 0.880549 3.074342 0.1163200E+00 0.4916552E+00 0.7409685E+00 0.3884869E+01 0.3297657E-01 0.1615265E+00 -0.2001393E+00 -0.3861273E-01
50 -2.553163 0.320498 3.812859 0.2491501E+00 0.8952581E+00 0.3307479E+01 0.7593352E+01 0.9746278E-02 0.4324601E+00 -0.6411056E+00 -0.2086455E+00
51 -1.510255 -0.497360 3.077538 0.1729375E+00 0.7192912E+00 0.1726741E+01 0.5142688E+01 0.2351976E-01 0.2740106E+00 -0.3681985E+00 -0.9418783E-01
52 -1.590388 -2.930497 0.284428 0.1681818E+00 0.7214066E+00 0.1657783E+01 0.4894760E+01 0.2741564E-01 0.2673641E+00 -0.3543766E+00 -0.8701246E-01
55 -0.123545 -1.550678 3.074507 0.1159800E+00 0.4900046E+00 0.7357563E+00 0.3878986E+01 0.3329263E-01 0.1608641E+00 -0.1992271E+00 -0.3836299E-01
58 -1.493575 -0.393091 -1.585731 0.8138895E-02 0.3105053E-01 0.1626042E-02 0.7308358E+00 0.1005097E+01 0.6120624E-02 -0.4478615E-02 0.1642009E-02
62 1.139597 1.373470 1.721870 0.3512775E-01 0.1320594E+00 0.3906345E-01 0.1966049E+01 0.1711941E+00 0.3282803E-01 -0.3264122E-01 0.1868134E-03
63 1.402983 0.667103 3.074837 0.1162195E+00 0.4911211E+00 0.7393330E+00 0.3883496E+01 0.3325940E-01 0.1613230E+00 -0.1998657E+00 -0.3854270E-01
64 0.980273 2.100113 0.118647 0.5641267E-01 0.2128369E+00 0.1259179E+00 0.2686545E+01 0.2082326E-01 0.5929763E-01 -0.6538605E-01 -0.6088421E-02
65 0.408034 1.490393 -1.585478 0.8109473E-02 0.3091355E-01 0.1610067E-02 0.7296568E+00 0.1015752E+01 0.6092104E-02 -0.4455820E-02 0.1636284E-02
66 2.230138 1.034354 0.505815 0.3595584E-01 0.1350671E+00 0.4151047E-01 0.1998386E+01 0.9496434E-01 0.3375769E-01 -0.3374861E-01 0.9080486E-05
70 1.554525 2.050967 3.812523 0.2491335E+00 0.8952228E+00 0.3306944E+01 0.7592807E+01 0.9694577E-02 0.4324227E+00 -0.6410397E+00 -0.2086170E+00
71 1.281049 2.504279 2.387357 0.1965647E+00 0.7448033E+00 0.2083063E+01 0.6148191E+01 0.5096696E-01 0.3149336E+00 -0.4436663E+00 -0.1287328E+00
77 3.025262 -3.070584 -0.280374 0.2439217E+00 0.8987678E+00 0.3228187E+01 0.7301013E+01 0.2799710E-01 0.4232078E+00 -0.6217236E+00 -0.1985158E+00
78 2.751930 -1.551642 -0.092592 0.1231151E+00 0.5268314E+00 0.8631234E+00 0.3985296E+01 0.2454106E-01 0.1752877E+00 -0.2188675E+00 -0.4357984E-01
79 4.462122 1.106990 0.408062 0.2514160E+00 0.9116434E+00 0.3393573E+01 0.7570241E+01 0.5418885E-02 0.4394973E+00 -0.6510837E+00 -0.2115864E+00
81 -3.193438 1.833093 0.050957 0.1783599E+00 0.6925614E+00 0.1734688E+01 0.5623203E+01 0.5503408E-01 0.2776941E+00 -0.3822479E+00 -0.1045538E+00
82 -2.740978 2.308145 1.443638 0.1998480E+00 0.7506591E+00 0.2162217E+01 0.6270997E+01 0.5535218E-01 0.3212507E+00 -0.4548367E+00 -0.1335860E+00
83 -2.010810 1.414701 0.505570 0.3580017E-01 0.1344134E+00 0.4104639E-01 0.1993636E+01 0.9614349E-01 0.3356770E-01 -0.3353206E-01 0.3564092E-04
85 -3.189776 3.312332 0.406434 0.2513628E+00 0.9111842E+00 0.3391099E+01 0.7571384E+01 0.5488586E-02 0.4393193E+00 -0.6508425E+00 -0.2115232E+00
86 -1.272752 -4.418494 0.407636 0.2514099E+00 0.9115091E+00 0.3393126E+01 0.7571052E+01 0.5535792E-02 0.4394633E+00 -0.6510493E+00 -0.2115860E+00
87 -0.032098 3.161231 -0.092460 0.1230812E+00 0.5265992E+00 0.8624251E+00 0.3985219E+01 0.2445297E-01 0.1752088E+00 -0.2187677E+00 -0.4355895E-01
89 0.999717 -2.372676 3.813265 0.2491374E+00 0.8951493E+00 0.3307000E+01 0.7593625E+01 0.9772929E-02 0.4324177E+00 -0.6410481E+00 -0.2086304E+00
90 1.327894 -1.898285 0.118902 0.5665694E-01 0.2139084E+00 0.1272929E+00 0.2692406E+01 0.2077510E-01 0.5964841E-01 -0.6581972E-01 -0.6171310E-02
91 1.087327 -1.098158 -1.586361 0.8172001E-02 0.3115478E-01 0.1638263E-02 0.7333351E+00 0.1002995E+01 0.6144417E-02 -0.4500139E-02 0.1644278E-02
93 0.620347 -1.674393 1.722640 0.3513912E-01 0.1321547E+00 0.3913175E-01 0.1965691E+01 0.1706763E+00 0.3284976E-01 -0.3266084E-01 0.1889207E-03
94 1.184448 -1.060542 3.078235 0.1728301E+00 0.7190881E+00 0.1725066E+01 0.5138821E+01 0.2340357E-01 0.2738174E+00 -0.3678627E+00 -0.9404536E-01
95 2.198191 -2.576270 0.850783 0.6919173E-01 0.2733776E+00 0.2135751E+00 0.2939503E+01 0.1011586E-01 0.7904602E-01 -0.8974765E-01 -0.1070163E-01
97 1.994509 2.858166 -0.314597 0.1130972E+00 0.4441613E+00 0.6540027E+00 0.4103541E+01 0.2049657E-01 0.1499700E+00 -0.1888996E+00 -0.3892964E-01
98 -2.480226 1.236090 2.575065 0.9312623E-01 0.3742971E+00 0.4295622E+00 0.3522492E+01 0.2428379E-01 0.1173186E+00 -0.1410630E+00 -0.2374435E-01
99 -0.219305 -2.448957 0.506854 0.3585773E-01 0.1346674E+00 0.4120935E-01 0.1995210E+01 0.9683247E-01 0.3363998E-01 -0.3361311E-01 0.2687724E-04
100 0.164858 -0.565652 0.159594 0.1825793E+00 0.5371088E+00 0.1537506E+01 0.7538820E+01 0.1500518E-01 0.2582334E+00 -0.3821896E+00 -0.1239562E+00
101 0.407624 0.424643 0.159108 0.1825501E+00 0.5363773E+00 0.1535209E+01 0.7547093E+01 0.1491376E-01 0.2580666E+00 -0.3820389E+00 -0.1239723E+00
102 0.325273 1.554845 3.077510 0.1728876E+00 0.7194794E+00 0.1726784E+01 0.5138872E+01 0.2343356E-01 0.2739679E+00 -0.3680660E+00 -0.9409806E-01
103 2.310868 1.529371 2.575704 0.9351718E-01 0.3759612E+00 0.4338148E+00 0.3531472E+01 0.2441835E-01 0.1179809E+00 -0.1419715E+00 -0.2399059E-01
104 0.882755 3.063554 -1.229850 0.2432334E+00 0.9311807E+00 0.3302821E+01 0.7013764E+01 0.2044090E-01 0.4273252E+00 -0.6218552E+00 -0.1945300E+00
105 1.131991 3.192101 0.850642 0.6951392E-01 0.2747386E+00 0.2159124E+00 0.2947677E+01 0.9991255E-02 0.7953312E-01 -0.9038159E-01 -0.1084847E-01
106 3.368535 1.219962 1.444730 0.1997741E+00 0.7503207E+00 0.2160518E+01 0.6269963E+01 0.5540151E-01 0.3210736E+00 -0.4545670E+00 -0.1334934E+00
107 -4.173120 -1.084564 -0.279064 0.2439026E+00 0.8987120E+00 0.3227599E+01 0.7300510E+01 0.2785653E-01 0.4231627E+00 -0.6216473E+00 -0.1984847E+00
108 -3.472234 0.299227 -0.313684 0.1133285E+00 0.4451766E+00 0.6572260E+00 0.4108150E+01 0.2046971E-01 0.1503983E+00 -0.1895024E+00 -0.3910413E-01
109 -1.758985 0.299493 1.722250 0.3513637E-01 0.1321117E+00 0.3912241E-01 0.1966076E+01 0.1700655E+00 0.3284117E-01 -0.3265443E-01 0.1867413E-03
110 0.009117 -3.681323 0.051966 0.1783473E+00 0.6922684E+00 0.1733851E+01 0.5624916E+01 0.5508418E-01 0.2776261E+00 -0.3821850E+00 -0.1045590E+00
112 1.476681 -3.155247 -0.314525 0.1132518E+00 0.4448746E+00 0.6562219E+00 0.4106300E+01 0.2062367E-01 0.1502619E+00 -0.1893052E+00 -0.3904330E-01
113 1.529374 -2.362917 2.388158 0.1968097E+00 0.7454610E+00 0.2088002E+01 0.6155534E+01 0.5102202E-01 0.3154398E+00 -0.4445143E+00 -0.1290745E+00
114 2.210484 -2.294717 -1.230641 0.2432921E+00 0.9311421E+00 0.3303996E+01 0.7016876E+01 0.2038573E-01 0.4274282E+00 -0.6220709E+00 -0.1946427E+00
115 0.169653 -2.767922 2.576374 0.9334275E-01 0.3751293E+00 0.4317861E+00 0.3528309E+01 0.2446190E-01 0.1176704E+00 -0.1415584E+00 -0.2388806E-01
116 3.183371 1.849455 0.051015 0.1783886E+00 0.6923677E+00 0.1734500E+01 0.5626281E+01 0.5521544E-01 0.2777053E+00 -0.3823186E+00 -0.1046133E+00
117 -1.742853 2.843705 0.282546 0.1680465E+00 0.7209152E+00 0.1655369E+01 0.4891532E+01 0.2735372E-01 0.2670850E+00 -0.3539412E+00 -0.8685623E-01
118 -0.571298 0.139744 0.159346 0.1825570E+00 0.5364432E+00 0.1535451E+01 0.7546641E+01 0.1478748E-01 0.2580882E+00 -0.3820656E+00 -0.1239774E+00
119 3.332571 0.088304 0.283177 0.1680813E+00 0.7209862E+00 0.1655891E+01 0.4892739E+01 0.2731679E-01 0.2671476E+00 -0.3540486E+00 -0.8690104E-01
120 -3.330807 -0.614987 0.851568 0.6962719E-01 0.2754081E+00 0.2169033E+00 0.2948501E+01 0.9745172E-02 0.7973640E-01 -0.9062076E-01 -0.1088437E-01
121 0.000554 -0.000813 -0.715794 0.2352726E+00 0.1129338E+01 0.3990947E+01 0.5471102E+01 0.9471762E-04 0.4456698E+00 -0.6090051E+00 -0.1633353E+00
122 -2.720612 -1.607115 -0.090922 0.1228139E+00 0.5255179E+00 0.8583972E+00 0.3978975E+01 0.2451272E-01 0.1747123E+00 -0.2180450E+00 -0.4333279E-01
123 1.147024 4.157539 -0.279719 0.2439355E+00 0.8986379E+00 0.3227994E+01 0.7302754E+01 0.2781736E-01 0.4232118E+00 -0.6217641E+00 -0.1985523E+00
124 -3.093129 -0.766932 -1.228502 0.2432133E+00 0.9312539E+00 0.3302584E+01 0.7012246E+01 0.2043798E-01 0.4272999E+00 -0.6217863E+00 -0.1944864E+00
125 -0.628078 -3.528782 1.445716 0.1997674E+00 0.7503062E+00 0.2160275E+01 0.6269729E+01 0.5532609E-01 0.3210601E+00 -0.4545436E+00 -0.1334835E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 99 1 13 2.524813 2.525967 29
2 52 1 24 1.861251 1.861411 22
3 125 1 33 1.810831 1.811180 23
4 110 1 39 1.853655 1.854134 22
5 86 1 41 1.725875 1.725884 21
6 77 2 5 1.737922 1.737939 21
7 64 3 15 2.332558 2.333610 30
8 104 3 23 1.737975 1.737986 21
9 87 3 25 1.981824 1.982061 23
10 123 3 26 1.737902 1.737917 21
11 97 3 34 2.030673 2.031538 25
12 105 3 40 2.237569 2.238131 27
13 109 4 16 2.531971 2.532797 29
14 50 4 21 1.729957 1.729966 21
15 51 4 22 1.855202 1.855618 22
16 48 4 27 2.011355 2.011652 25
17 45 4 35 1.820867 1.821381 24
18 98 4 38 2.106188 2.107090 27
19 90 5 13 2.330702 2.331744 27
20 78 5 18 1.981692 1.981931 23
21 114 5 28 1.737887 1.737897 21
22 95 5 29 2.239499 2.240060 26
23 112 5 39 2.030102 2.030966 24
24 70 6 8 1.729981 1.729989 22
25 62 6 15 2.532195 2.533020 33
26 63 6 20 2.011730 2.012030 29
27 102 6 27 1.855236 1.855651 22
28 103 6 31 2.104529 2.105422 25
29 71 6 40 1.820972 1.821482 23
30 85 7 9 1.725960 1.725968 21
31 83 7 16 2.525505 2.526663 29
32 117 7 25 1.861556 1.861717 22
33 81 7 32 1.853604 1.854082 22
34 82 7 38 1.810654 1.811004 24
35 46 10 16 2.331457 2.332501 27
36 124 10 17 1.738005 1.738013 21
37 122 10 24 1.982655 1.982894 23
38 108 10 32 2.029828 2.030692 27
39 120 10 35 2.236820 2.237382 26
40 107 10 37 1.737951 1.737967 22
41 93 11 13 2.531887 2.532716 32
42 89 11 19 1.729979 1.729988 21
43 94 11 20 1.855391 1.855806 23
44 55 11 22 2.012576 2.012878 25
45 113 11 29 1.820530 1.821039 24
46 115 11 33 2.105331 2.106226 25
47 66 12 15 2.523598 2.524754 29
48 119 12 18 1.861483 1.861644 22
49 79 12 30 1.725866 1.725876 21
50 106 12 31 1.810800 1.811148 23
51 116 12 34 1.853597 1.854075 22
52 100 13 36 1.604422 1.604455 21
53 58 14 17 3.056426 3.097194 33
54 65 14 23 3.058613 3.099713 33
55 91 14 28 3.054797 3.095759 33
56 121 14 36 1.486144 1.486145 20
57 101 15 36 1.604560 1.604592 21
58 118 16 36 1.604536 1.604567 22

Timing

Factor
Cpu 27182.33
System 337.73
Elapsed 28474.24


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