GENERAL INFO

Title: /PMoW P01Mo04W05O31-0H-iso-204961
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115097
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo4O31PW5
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 0.75
System 0.03
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.43
System 0.04
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -290.8395 eV
Kinetic Energy 316.2280 eV
Coulomb (Steric+OrbInt) Energy -79.3228 eV
XC Energy -285.9797 eV
Solvation -11.5963 eV
Total Bonding Energy -351.5103 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000059941
Orthogonalized Fragments: 0.00048625450803
SCF: 0.00027341107326

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
1.48302268 -2.83164352 -11.43344558 11.87186756

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.44493922 -4.69799797 -3.20809459 -8.82841552 -1.23734221 18.27335474

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.924789 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.396 40.338 190.831 279.565
Internal Energy (kcal.mol-1): 0.889 0.889 97.099 98.877
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 167.873 173.835
G (kJ.mol-1 // kcal.mol-1) -33848.1 // -8089.9

QTAIM

Geometry in the CP search

Atom x y z
Mo -0.885759 -3.606597 0.530158
Mo -2.148206 0.226920 2.991586
Mo 2.252868 -2.436107 -0.402564
Mo 0.893030 -2.001093 3.001602
O 3.567785 -3.543297 -0.225025
O 1.769513 2.334625 4.518370
O -3.646277 3.969174 0.317565
O 0.464838 -1.404298 0.590365
O 0.091678 -0.053980 -1.573571
O 1.010512 1.078148 0.569384
O -1.407534 0.322008 0.519851
O -2.881647 -0.780510 -2.031287
O 3.143990 -0.703097 -0.003808
O 1.123193 -2.703482 4.560691
O 1.506708 -0.261651 3.216865
O -2.917651 0.363305 4.528631
O -1.000824 -1.184585 3.202815
O 0.778772 2.911104 -1.985210
O -2.222138 -2.373675 0.102846
O -0.951186 3.137476 0.110204
O 1.259512 4.963876 -0.261745
O -0.523886 1.448035 3.190748
O 2.154638 -2.217279 -2.108871
O 2.168572 -2.729776 1.981692
O 5.233243 1.166149 0.308973
O 3.239153 1.353704 2.251468
O -3.652353 1.239120 -0.363080
O -0.426510 -3.524453 2.273188
O 2.906877 2.591197 -0.340225
O -3.413550 -0.486141 1.905188
O -4.884659 -1.350288 -0.275908
O -2.825123 2.149224 2.256087
O 0.713209 -3.786601 -0.388148
O 1.270139 3.213837 1.909301
O -1.650296 -5.137201 0.349644
W 0.980305 3.247970 -0.290198
W 1.284303 1.725914 2.971104
W -2.674519 2.553389 0.511267
W -3.253359 -0.746126 -0.333765
W 3.518747 1.053148 0.487920
P 0.034094 -0.017986 -0.086707

Total CPs

Type CP Number
3,-3 41
3,+1 23
3,+3 4
3,-1 59

CP type: (3,-3) Atom

CP # x y z rho
1 -0.885759 -3.606597 0.530158 0.1240651E+06
2 -2.148206 0.226920 2.991586 0.1240647E+06
3 2.252868 -2.436107 -0.402564 0.1240645E+06
4 0.893030 -2.001093 3.001602 0.1240646E+06
5 3.567785 -3.543297 -0.225025 0.3195084E+03
6 1.769513 2.334625 4.518370 0.3193611E+03
7 -3.646277 3.969174 0.317565 0.3193806E+03
8 0.464838 -1.404298 0.590365 0.3188287E+03
9 0.091678 -0.053980 -1.573571 0.3190469E+03
10 1.010512 1.078148 0.569384 0.3187959E+03
11 -1.407534 0.322008 0.519851 0.3188020E+03
12 -2.881647 -0.780510 -2.031287 0.3193710E+03
13 3.143990 -0.703097 -0.003808 0.3188375E+03
14 1.123193 -2.703482 4.560691 0.3194922E+03
15 1.506708 -0.261651 3.216865 0.3189657E+03
16 -2.917651 0.363305 4.528631 0.3194930E+03
17 -1.000824 -1.184585 3.202815 0.3190553E+03
18 0.778772 2.911104 -1.985210 0.3193661E+03
19 -2.222138 -2.373675 0.102846 0.3188540E+03
20 -0.951186 3.137476 0.110204 0.3187711E+03
21 1.259512 4.963876 -0.261745 0.3193431E+03
22 -0.523886 1.448035 3.190748 0.3189423E+03
23 2.154638 -2.217279 -2.108871 0.3195407E+03
24 2.168572 -2.729776 1.981692 0.3192938E+03
25 5.233243 1.166149 0.308973 0.3193848E+03
26 3.239153 1.353704 2.251468 0.3190638E+03
27 -3.652353 1.239120 -0.363080 0.3189539E+03
28 -0.426510 -3.524453 2.273188 0.3191939E+03
29 2.906877 2.591197 -0.340225 0.3189671E+03
30 -3.413550 -0.486141 1.905188 0.3191897E+03
31 -4.884659 -1.350288 -0.275908 0.3193414E+03
32 -2.825123 2.149224 2.256087 0.3191194E+03
33 0.713209 -3.786601 -0.388148 0.3190926E+03
34 1.270139 3.213837 1.909301 0.3190594E+03
35 -1.650296 -5.137201 0.349644 0.3195167E+03
36 0.980305 3.247970 -0.290198 0.4361414E+07
37 1.284303 1.725914 2.971104 0.4361414E+07
38 -2.674519 2.553389 0.511267 0.4361416E+07
39 -3.253359 -0.746126 -0.333765 0.4361414E+07
40 3.518747 1.053148 0.487920 0.4361416E+07
41 0.034094 -0.017986 -0.086707 0.2439638E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -2.419383 1.040014 0.190877 0.2697221E-01 0.1031850E+00 0.1408569E-01 0.1620034E+01 -0.3386436E+01 0.2416263E-01 -0.2252901E-01 0.1633616E-02
44 -0.512183 1.657631 0.246238 0.9784571E-02 0.4250012E-01 0.1411402E-02 0.7257594E+00 -0.1417581E+01 0.8368556E-02 -0.6112082E-02 0.2256474E-02
45 -0.580572 2.220676 1.590094 0.3872228E-02 0.1573744E-01 0.2200286E-03 0.4181004E+00 -0.1482909E+01 0.2897066E-02 -0.1859772E-02 0.1037294E-02
48 -1.627546 -1.607686 1.594783 0.3763887E-02 0.1534622E-01 0.2146185E-03 0.4089524E+00 -0.1541484E+01 0.2819197E-02 -0.1801841E-02 0.1017357E-02
51 0.103062 -2.384356 1.510411 0.1787603E-01 0.6387898E-01 0.4984850E-02 0.1318380E+01 -0.2639852E+01 0.1415553E-01 -0.1234131E-01 0.1814217E-02
56 0.486371 1.494227 -1.224649 0.7676148E-02 0.2891968E-01 0.9389298E-03 0.7117464E+00 -0.2305869E+01 0.5677591E-02 -0.4125263E-02 0.1552328E-02
57 1.093835 2.275484 0.998714 0.2779238E-01 0.1092037E+00 0.1560680E-01 0.1609108E+01 -0.3144577E+01 0.2552232E-01 -0.2374370E-01 0.1778617E-02
60 1.157078 -1.207366 -1.241901 0.8362347E-02 0.3002574E-01 0.1030157E-02 0.7906781E+00 -0.2414870E+01 0.5993486E-02 -0.4480536E-02 0.1512949E-02
63 -0.658026 -0.729013 1.648251 0.7060717E-02 0.2883559E-01 0.6293979E-03 0.6210105E+00 -0.1390181E+01 0.5552066E-02 -0.3895233E-02 0.1656832E-02
66 0.248629 -2.639355 0.243561 0.2528917E-01 0.9867884E-01 0.1198726E-01 0.1521529E+01 -0.2640565E+01 0.2270242E-01 -0.2073513E-01 0.1967291E-02
68 -3.045292 0.830200 1.147860 0.1103275E-01 0.4456268E-01 0.1220897E-02 0.8455020E+00 -0.1108921E+01 0.8997023E-02 -0.6853376E-02 0.2143647E-02
74 -2.084581 1.052135 1.527587 0.1718975E-01 0.5951372E-01 0.3770145E-02 0.1325700E+01 -0.1971425E+01 0.1320634E-01 -0.1153425E-01 0.1672088E-02
79 1.684354 -0.353226 0.177451 0.1106892E-01 0.4785044E-01 0.1871129E-02 0.7917155E+00 -0.1460894E+01 0.9553571E-02 -0.7144531E-02 0.2409040E-02
80 -0.011744 -0.012225 3.159090 0.1119997E-01 0.5408113E-01 0.1968272E-02 0.7143790E+00 -0.1258703E+01 0.1062329E-01 -0.7726296E-02 0.2896993E-02
82 1.999495 1.256900 1.501182 0.2063681E-01 0.7262223E-01 0.6219979E-02 0.1473266E+01 -0.2348265E+01 0.1656170E-01 -0.1496784E-01 0.1593858E-02
84 -1.474070 -0.394265 -1.305383 0.7555780E-02 0.2842489E-01 0.9674454E-03 0.7053099E+00 -0.2864329E+01 0.5572829E-02 -0.4039437E-02 0.1533392E-02
87 -1.124184 -1.305610 0.235166 0.1003425E-01 0.4328985E-01 0.1523219E-02 0.7430796E+00 -0.1461101E+01 0.8555300E-02 -0.6288138E-02 0.2267162E-02
88 0.976120 -0.198234 1.661294 0.7452528E-02 0.3075153E-01 0.7064299E-03 0.6371658E+00 -0.1377315E+01 0.5941665E-02 -0.4195447E-02 0.1746218E-02
96 -0.322484 0.924523 1.635751 0.7333151E-02 0.3002648E-01 0.6779836E-03 0.6352232E+00 -0.1383493E+01 0.5799144E-02 -0.4091667E-02 0.1707477E-02
103 -2.440390 -0.140278 1.096829 0.2610595E-01 0.1075984E+00 0.1710492E-01 0.1471318E+01 -0.1440994E+02 0.2452938E-01 -0.2215916E-01 0.2370223E-02
106 2.017630 1.740450 0.158235 0.2773215E-01 0.1101986E+00 0.1747147E-01 0.1588825E+01 -0.6746348E+01 0.2566170E-01 -0.2377375E-01 0.1887956E-02
112 1.522833 -2.131412 0.951432 0.2356601E-01 0.8984824E-01 0.9025292E-02 0.1485640E+01 -0.2065168E+01 0.2053646E-01 -0.1861086E-01 0.1925598E-02
114 -2.223856 0.019356 1.455367 0.2581126E-01 0.1015838E+00 0.1409960E-01 0.1529224E+01 -0.4304579E+01 0.2340331E-01 -0.2141067E-01 0.1992635E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -2.960388 0.811222 1.128371 0.1102493E-01 0.4457405E-01 0.1053316E-02 0.8442885E+00 -0.8674889E+00 0.8997064E-02 -0.6850617E-02 0.2146448E-02
75 -1.407557 -1.471033 1.459208 0.3706663E-02 0.1519212E-01 0.1411267E-03 0.4026861E+00 -0.4939026E+00 0.2786922E-02 -0.1775814E-02 0.1011107E-02
77 -0.571176 1.960984 1.449622 0.3812762E-02 0.1557276E-01 0.1446933E-03 0.4117627E+00 -0.5320836E+00 0.2862639E-02 -0.1832087E-02 0.1030552E-02
102 -0.013632 -0.018824 1.954816 0.3990132E-02 0.1618130E-01 0.9307017E-04 0.4274762E+00 -0.4246375E-01 0.2985096E-02 -0.1924868E-02 0.1060228E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.697704 -1.601201 -0.097421 0.1250822E+00 0.5336324E+00 0.8888955E+00 0.4039835E+01 0.2108120E-01 0.1787632E+00 -0.2241183E+00 -0.4535510E-01
47 -1.586294 -2.946660 0.303401 0.1551198E+00 0.6622193E+00 0.1369050E+01 0.4660045E+01 0.2135430E-01 0.2389520E+00 -0.3123493E+00 -0.7339722E-01
49 -0.198686 -2.468865 0.537702 0.2971909E-01 0.1173352E+00 0.2873849E-01 0.1674599E+01 0.1482338E+00 0.2774293E-01 -0.2615205E-01 0.1590877E-02
50 -0.033809 -3.685728 0.047684 0.1684057E+00 0.6399338E+00 0.1491842E+01 0.5530180E+01 0.5102989E-01 0.2541118E+00 -0.3482402E+00 -0.9412839E-01
52 0.201410 -2.779769 2.599684 0.8092362E-01 0.3203556E+00 0.3086758E+00 0.3256665E+01 0.2155210E-01 0.9686304E-01 -0.1136372E+00 -0.1677415E-01
53 -0.040736 3.177925 -0.073195 0.1250006E+00 0.5352036E+00 0.8928763E+00 0.4023594E+01 0.2282898E-01 0.1789273E+00 -0.2240538E+00 -0.4512644E-01
54 1.129745 3.208667 0.861658 0.7278374E-01 0.2885004E+00 0.2401596E+00 0.3030568E+01 0.6486530E-02 0.8451340E-01 -0.9690170E-01 -0.1238830E-01
55 0.975453 2.117409 0.140780 0.5609719E-01 0.2124924E+00 0.1248818E+00 0.2665866E+01 0.2087839E-01 0.5901858E-01 -0.6491405E-01 -0.5895475E-02
58 1.277533 2.513681 2.386493 0.1930848E+00 0.7314654E+00 0.2002945E+01 0.6076677E+01 0.4966670E-01 0.3071142E+00 -0.4313620E+00 -0.1242478E+00
59 1.547451 2.056026 3.808610 0.2476992E+00 0.8941315E+00 0.3278786E+01 0.7529270E+01 0.8072539E-02 0.4295285E+00 -0.6355241E+00 -0.2059956E+00
61 0.872307 3.064169 -1.206392 0.2420243E+00 0.9290149E+00 0.3273504E+01 0.6971968E+01 0.1982339E-01 0.4247134E+00 -0.6171731E+00 -0.1924597E+00
62 1.988089 2.882099 -0.300223 0.1115907E+00 0.4384647E+00 0.6348925E+00 0.4064979E+01 0.1958356E-01 0.1473420E+00 -0.1850679E+00 -0.3772585E-01
64 1.131807 1.380055 1.733648 0.3743168E-01 0.1422755E+00 0.4635451E-01 0.2028688E+01 0.1378314E+00 0.3573894E-01 -0.3590900E-01 -0.1700678E-03
65 3.175593 1.872454 0.048151 0.1797877E+00 0.6943937E+00 0.1756745E+01 0.5683389E+01 0.5672975E-01 0.2801702E+00 -0.3867419E+00 -0.1065718E+00
67 -1.524743 -0.512454 3.095019 0.1732742E+00 0.7068293E+00 0.1677943E+01 0.5250350E+01 0.3024419E-01 0.2724341E+00 -0.3681609E+00 -0.9572678E-01
69 -2.485837 1.223049 2.583976 0.7620229E-01 0.3044503E+00 0.2708711E+00 0.3100108E+01 0.2356807E-01 0.9006791E-01 -0.1040233E+00 -0.1395534E-01
70 -2.278874 -0.207658 0.095242 0.6106037E-01 0.2331942E+00 0.1536716E+00 0.2797872E+01 0.2351924E-01 0.6605101E-01 -0.7380347E-01 -0.7752466E-02
71 -1.766022 0.268128 1.719657 0.2976471E-01 0.1172557E+00 0.2875224E-01 0.1680024E+01 0.2395546E+00 0.2775062E-01 -0.2618733E-01 0.1563293E-02
72 -3.185777 1.838666 0.047206 0.1767811E+00 0.6871121E+00 0.1703507E+01 0.5584425E+01 0.5221288E-01 0.2743990E+00 -0.3770199E+00 -0.1026209E+00
73 -2.009644 1.407036 0.494122 0.3262873E-01 0.1208733E+00 0.3219305E-01 0.1899400E+01 0.1423524E+00 0.2971166E-01 -0.2920500E-01 0.5066618E-03
76 -1.291735 0.862888 3.084692 0.1019483E+00 0.4274213E+00 0.5444171E+00 0.3586933E+01 0.2984762E-01 0.1351174E+00 -0.1633794E+00 -0.2826204E-01
78 0.670053 -1.679300 1.762022 0.3376315E-01 0.1354147E+00 0.4041009E-01 0.1794813E+01 0.1448743E+00 0.3269594E-01 -0.3153822E-01 0.1157722E-02
81 2.222358 1.048716 0.512056 0.3726046E-01 0.1400137E+00 0.4531258E-01 0.2045767E+01 0.7427409E-01 0.3527043E-01 -0.3553743E-01 -0.2669997E-03
83 2.298960 1.522189 2.570859 0.9098443E-01 0.3649955E+00 0.4065818E+00 0.3474861E+01 0.2205037E-01 0.1136788E+00 -0.1361087E+00 -0.2242990E-01
85 -2.751866 2.326317 1.448546 0.2073714E+00 0.7723864E+00 0.2322438E+01 0.6481764E+01 0.5398808E-01 0.3373322E+00 -0.4815677E+00 -0.1442356E+00
86 -3.201072 3.320373 0.406423 0.2499324E+00 0.9034915E+00 0.3345159E+01 0.7563565E+01 0.3753606E-02 0.4353160E+00 -0.6447590E+00 -0.2094431E+00
89 1.132636 4.176587 -0.273213 0.2433634E+00 0.8979476E+00 0.3215852E+01 0.7279827E+01 0.2719024E-01 0.4220289E+00 -0.6195709E+00 -0.1975420E+00
90 2.708628 -1.520670 -0.187956 0.1141198E+00 0.4882200E+00 0.7206593E+00 0.3789653E+01 0.2282201E-01 0.1584610E+00 -0.1948670E+00 -0.3640601E-01
91 3.356787 1.216031 1.433672 0.2000034E+00 0.7506050E+00 0.2164167E+01 0.6279581E+01 0.5570072E-01 0.3214961E+00 -0.4553409E+00 -0.1338448E+00
92 4.447319 1.114427 0.390855 0.2502766E+00 0.9106921E+00 0.3370000E+01 0.7520995E+01 0.5217161E-02 0.4371700E+00 -0.6466669E+00 -0.2094969E+00
93 -3.051923 -0.763554 -1.251762 0.2431582E+00 0.9263581E+00 0.3290592E+01 0.7046648E+01 0.1852996E-01 0.4263813E+00 -0.6211732E+00 -0.1947918E+00
94 -3.316885 -0.601467 0.837539 0.6570452E-01 0.2585519E+00 0.1894973E+00 0.2851396E+01 0.1170739E-01 0.7381006E-01 -0.8298215E-01 -0.9172086E-02
95 -3.443784 0.304341 -0.332783 0.1146755E+00 0.4510114E+00 0.6755607E+00 0.4135649E+01 0.2107346E-01 0.1528862E+00 -0.1930197E+00 -0.4013341E-01
97 -1.434178 -0.415973 -1.558726 0.7647334E-02 0.2895346E-01 0.1355968E-02 0.7064738E+00 0.1554576E+01 0.5677863E-02 -0.4117361E-02 0.1560503E-02
98 -1.749609 2.856615 0.295967 0.1671722E+00 0.7176023E+00 0.1639839E+01 0.4871575E+01 0.2546614E-01 0.2652609E+00 -0.3511213E+00 -0.8586037E-01
99 -0.545903 0.119058 0.159501 0.1841190E+00 0.5491604E+00 0.1585214E+01 0.7477300E+01 0.2006669E-01 0.2626200E+00 -0.3879498E+00 -0.1253298E+00
100 0.443783 1.459365 -1.570804 0.7914224E-02 0.3011178E-01 0.1529317E-02 0.7192679E+00 0.9969808E+00 0.5921064E-02 -0.4314184E-02 0.1606880E-02
101 0.427079 0.421360 0.180241 0.1812729E+00 0.5258961E+00 0.1495303E+01 0.7607956E+01 0.1062790E-01 0.2543574E+00 -0.3772408E+00 -0.1228834E+00
104 0.316700 1.560764 3.080791 0.1792257E+00 0.7383404E+00 0.1845825E+01 0.5317292E+01 0.2695535E-01 0.2866389E+00 -0.3886927E+00 -0.1020538E+00
105 1.396393 0.672234 3.090111 0.1153481E+00 0.4849187E+00 0.7239355E+00 0.3884140E+01 0.3279599E-01 0.1592986E+00 -0.1973676E+00 -0.3806894E-01
107 2.955917 -3.030252 -0.303736 0.2334935E+00 0.8445315E+00 0.2906619E+01 0.7224183E+01 0.3036026E-01 0.3949657E+00 -0.5787985E+00 -0.1838328E+00
108 3.308302 0.115041 0.225653 0.1684894E+00 0.7140932E+00 0.1647176E+01 0.4959974E+01 0.2279790E-01 0.2665940E+00 -0.3546648E+00 -0.8807073E-01
109 -0.633616 -3.552947 1.454759 0.1906909E+00 0.7065888E+00 0.1914371E+01 0.6161168E+01 0.5578035E-01 0.2991570E+00 -0.4216667E+00 -0.1225098E+00
110 1.145711 -1.164568 -1.593997 0.8606618E-02 0.3224760E-01 0.1752622E-02 0.7723900E+00 0.1110514E+01 0.6412422E-02 -0.4762944E-02 0.1649478E-02
111 1.333407 -1.882217 0.096799 0.5994056E-01 0.2226196E+00 0.1443758E+00 0.2841740E+01 0.2553239E-01 0.6346273E-01 -0.7127056E-01 -0.7807828E-02
113 1.202477 -1.072286 3.105888 0.1613933E+00 0.6679979E+00 0.1461675E+01 0.4935305E+01 0.2705121E-01 0.2486985E+00 -0.3303976E+00 -0.8169906E-01
115 -0.097967 -1.566410 3.096583 0.9480324E-01 0.3966660E+00 0.4634440E+00 0.3424208E+01 0.2790308E-01 0.1227055E+00 -0.1462444E+00 -0.2353895E-01
116 0.207145 -0.574738 0.189305 0.1840598E+00 0.5450595E+00 0.1571114E+01 0.7529520E+01 0.2130771E-01 0.2618448E+00 -0.3874247E+00 -0.1255799E+00
117 1.564128 -2.386739 2.444845 0.2010722E+00 0.7347286E+00 0.2115695E+01 0.6472515E+01 0.5404138E-01 0.3206023E+00 -0.4575225E+00 -0.1369202E+00
118 2.191401 -2.576418 0.833910 0.4449814E-01 0.1737007E+00 0.7810835E-01 0.2216739E+01 0.4736686E-01 0.4499384E-01 -0.4656250E-01 -0.1568656E-02
119 1.432903 -3.126091 -0.377338 0.1030346E+00 0.3976752E+00 0.5194272E+00 0.3923947E+01 0.2605425E-01 0.1312982E+00 -0.1631776E+00 -0.3187941E-01
120 -1.294882 -4.425698 0.433271 0.2376142E+00 0.8449685E+00 0.2963503E+01 0.7434068E+01 0.3454289E-02 0.4025594E+00 -0.5938768E+00 -0.1913173E+00
121 1.015928 -2.378046 3.835280 0.2348787E+00 0.8363258E+00 0.2895775E+01 0.7367336E+01 0.8821022E-02 0.3961165E+00 -0.5831516E+00 -0.1870351E+00
122 2.199022 -2.319335 -1.315740 0.2357931E+00 0.8725865E+00 0.3018826E+01 0.7107055E+01 0.1970538E-01 0.4038278E+00 -0.5895089E+00 -0.1856811E+00
123 -4.136642 -1.071813 -0.300228 0.2422096E+00 0.8975450E+00 0.3193710E+01 0.7225633E+01 0.2855657E-01 0.4198129E+00 -0.6152396E+00 -0.1954267E+00
124 -2.812347 -0.145203 2.397957 0.1878901E+00 0.6939026E+00 0.1839443E+01 0.6120981E+01 0.5282012E-01 0.2926239E+00 -0.4117722E+00 -0.1191483E+00
125 -2.560740 0.300414 3.813872 0.2357251E+00 0.8303841E+00 0.2894198E+01 0.7464668E+01 0.5985231E-02 0.3966699E+00 -0.5857438E+00 -0.1890739E+00
126 -2.398800 -0.108071 1.172454 0.2611367E-01 0.1097084E+00 0.1850001E-01 0.1443732E+01 0.1598732E+02 0.2488429E-01 -0.2234149E-01 0.2542801E-02
127 0.057517 -0.032125 -0.695613 0.2342750E+00 0.1114379E+01 0.3929073E+01 0.5505416E+01 0.3615615E-02 0.4413597E+00 -0.6041247E+00 -0.1627650E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 49 1 13 2.584155 2.585470 29
2 47 1 24 1.867780 1.867960 23
3 109 1 33 1.804386 1.804797 25
4 50 1 39 1.852669 1.853185 25
5 120 1 41 1.720422 1.720442 21
6 107 2 5 1.728119 1.728175 23
7 55 3 15 2.334078 2.335098 27
8 61 3 23 1.739873 1.739890 22
9 53 3 25 1.975649 1.975882 24
10 89 3 26 1.738706 1.738721 21
11 62 3 34 2.036058 2.036929 24
12 54 3 40 2.218776 2.219415 25
13 71 4 16 2.582075 2.583004 29
14 125 4 21 1.724283 1.724303 23
15 67 4 22 1.831243 1.831763 23
16 76 4 27 2.041863 2.042316 25
17 124 4 35 1.813784 1.814320 23
18 69 4 38 2.166663 2.167820 26
19 111 5 13 2.290762 2.291916 27
20 90 5 18 1.989076 1.989434 23
21 122 5 28 1.723084 1.723110 21
22 118 5 29 2.403753 2.404364 27
23 119 5 39 2.048071 2.049073 25
24 59 6 8 1.732048 1.732056 21
25 64 6 15 2.502563 2.503438 29
26 105 6 20 2.015013 2.015329 25
27 104 6 27 1.842554 1.843008 25
28 83 6 31 2.116094 2.116987 27
29 58 6 40 1.827988 1.828448 23
30 86 7 9 1.728086 1.728093 21
31 73 7 16 2.566006 2.567227 29
32 98 7 25 1.863299 1.863450 22
33 72 7 32 1.856865 1.857328 24
34 85 7 38 1.797339 1.797625 23
35 70 10 16 2.297094 2.298156 27
36 93 10 17 1.738083 1.738088 20
37 46 10 24 1.975592 1.975823 23
38 95 10 32 2.025156 2.025992 27
39 94 10 35 2.259683 2.260267 29
40 123 10 37 1.740546 1.740563 21
41 78 11 13 2.520631 2.521513 29
42 121 11 19 1.725422 1.725438 20
43 113 11 20 1.857040 1.857566 24
44 115 11 22 2.072162 2.072666 25
45 117 11 29 1.788352 1.788766 24
46 52 11 33 2.142989 2.143996 25
47 81 12 15 2.509681 2.510797 29
48 108 12 18 1.861890 1.862072 23
49 92 12 30 1.727510 1.727515 20
50 91 12 31 1.810693 1.811040 23
51 65 12 34 1.850893 1.851345 24
52 116 13 36 1.601820 1.601843 22
53 97 14 17 3.094836 3.146439 33
54 100 14 23 3.071362 3.109578 33
55 110 14 28 3.036810 3.090622 33
56 127 14 36 1.488414 1.488416 21
57 101 15 36 1.607905 1.607934 25
58 126 16 35 2.568339 2.571257 29
59 99 16 36 1.600562 1.600574 21

Timing

Factor
Cpu 26468.80
System 336.76
Elapsed 27373.55


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