GENERAL INFO

Title: /AsTaW As01Ta03W08O39-1H-iso-29034600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114722
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO39Ta3W8
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: -9
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 0.54
System 0.04
Elapsed 3.16

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.49

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.05
Elapsed 2.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.03
Elapsed 1.10

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.06
Elapsed 2.67

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -368.1879 eV
Kinetic Energy 415.1897 eV
Coulomb (Steric+OrbInt) Energy 4.7876 eV
XC Energy -422.0028 eV
Solvation -96.2786 eV
Total Bonding Energy -466.4919 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062032
Orthogonalized Fragments: 0.00041738930972
SCF: 0.00031135566913

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
-0.22662971 -5.45344097 -1.41566985 5.63874991

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.90306639 2.83216396 -6.50511346 8.17383104 29.31041852 16.72923536

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.779491 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.558 41.772 232.001 323.330
Internal Energy (kcal.mol-1): 0.889 0.889 124.396 126.173
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 218.064 224.025
G (kJ.mol-1 // kcal.mol-1) -44882.6 // -10727.2

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.110909 -2.574187 2.585075
Ta 2.622054 2.551040 -0.152498
Ta -2.596513 2.503375 0.078449
As -0.064688 -0.070316 -0.053977
W 0.115746 2.532659 -2.552888
W -0.076292 2.570275 2.528101
W 2.472534 -2.659423 0.026159
W -2.607228 -2.512373 -0.082629
W -2.554753 -0.189366 -2.672222
W -2.563689 0.139117 2.625644
W 2.584484 -0.138095 2.561667
W 2.535943 -0.004361 -2.612348
O 0.961697 -1.045410 0.920185
O -1.083573 -1.036070 -1.001328
O 0.943834 0.924873 -1.019096
O -0.966040 0.954111 0.998489
O -3.051870 -1.124443 1.174504
O 3.010892 -1.172399 -1.116180
O -3.022537 1.099334 -1.135936
O 3.028733 1.176152 1.249332
O 1.328626 -1.136311 -3.219079
O 1.104771 1.128035 3.006728
O -1.151818 1.128495 -3.030742
O -1.232249 -1.149098 3.064035
O -1.133277 3.038931 -1.202771
O -1.234111 -3.012848 1.165343
O 1.141760 3.073943 1.208711
O 1.274091 -3.298592 -1.115158
O 3.425021 -1.485722 1.585640
O -3.469212 -1.564535 -1.542674
O 3.473669 1.504225 -1.517886
O -3.478488 1.484901 1.609529
O 1.507196 -1.459061 3.491533
O 1.551202 1.532882 -3.422854
O -1.536118 1.506371 3.476189
O -1.856215 -1.416516 -3.748484
O -1.618753 -3.658226 -1.352569
O -1.508386 3.416887 1.594493
O 1.590367 -3.463354 1.568237
O 1.478912 3.457312 -1.554786
O -0.220180 -3.824128 3.834428
O 3.880805 -0.221321 -3.743483
O -0.214847 3.707037 -3.818645
O 0.237442 3.729615 3.814788
O 3.856087 -3.741149 -0.170104
O 3.844321 3.828523 0.186019
O -3.844055 3.771925 -0.228216
O -3.897541 -3.656185 0.252087
O -3.912186 0.369943 -3.662714
O -3.782752 -0.210543 3.841929
O 3.761106 0.225455 3.818026
H -0.656329 -3.410684 -1.341753

Total CPs

Type CP Number
3,-3 52
3,+1 39
3,+3 13
3,-1 77

CP type: (3,-3) Atom

CP # x y z rho
1 0.110909 -2.574187 2.585075 0.3882646E+07
2 2.622054 2.551040 -0.152498 0.3882647E+07
3 -2.596513 2.503375 0.078449 0.3882646E+07
4 -0.064688 -0.070316 -0.053977 0.4276089E+05
5 0.115746 2.532659 -2.552888 0.4361414E+07
6 -0.076292 2.570275 2.528101 0.4361415E+07
7 2.472534 -2.659423 0.026159 0.4361415E+07
8 -2.607228 -2.512373 -0.082629 0.4361414E+07
9 -2.554753 -0.189366 -2.672222 0.4361414E+07
10 -2.563689 0.139117 2.625644 0.4361415E+07
11 2.584484 -0.138095 2.561667 0.4361415E+07
12 2.535943 -0.004361 -2.612348 0.4361415E+07
13 0.961697 -1.045410 0.920185 0.3190130E+03
14 -1.083573 -1.036070 -1.001328 0.3190859E+03
15 0.943834 0.924873 -1.019096 0.3190216E+03
16 -0.966040 0.954111 0.998489 0.3190019E+03
17 -3.051870 -1.124443 1.174504 0.3188661E+03
18 3.010892 -1.172399 -1.116180 0.3188126E+03
19 -3.022537 1.099334 -1.135936 0.3188783E+03
20 3.028733 1.176152 1.249332 0.3188354E+03
21 1.328626 -1.136311 -3.219079 0.3192918E+03
22 1.104771 1.128035 3.006728 0.3188658E+03
23 -1.151818 1.128495 -3.030742 0.3188247E+03
24 -1.232249 -1.149098 3.064035 0.3188599E+03
25 -1.133277 3.038931 -1.202771 0.3188479E+03
26 -1.234111 -3.012848 1.165343 0.3188455E+03
27 1.141760 3.073943 1.208711 0.3188883E+03
28 1.274091 -3.298592 -1.115158 0.3192146E+03
29 3.425021 -1.485722 1.585640 0.3189868E+03
30 -3.469212 -1.564535 -1.542674 0.3189026E+03
31 3.473669 1.504225 -1.517886 0.3189100E+03
32 -3.478488 1.484901 1.609529 0.3189053E+03
33 1.507196 -1.459061 3.491533 0.3188861E+03
34 1.551202 1.532882 -3.422854 0.3188993E+03
35 -1.536118 1.506371 3.476189 0.3189253E+03
36 -1.856215 -1.416516 -3.748484 0.3192130E+03
37 -1.618753 -3.658226 -1.352569 0.3186895E+03
38 -1.508386 3.416887 1.594493 0.3189179E+03
39 1.590367 -3.463354 1.568237 0.3188759E+03
40 1.478912 3.457312 -1.554786 0.3188889E+03
41 -0.220180 -3.824128 3.834428 0.3191004E+03
42 3.880805 -0.221321 -3.743483 0.3191696E+03
43 -0.214847 3.707037 -3.818645 0.3192194E+03
44 0.237442 3.729615 3.814788 0.3192085E+03
45 3.856087 -3.741149 -0.170104 0.3191839E+03
46 3.844321 3.828523 0.186019 0.3190901E+03
47 -3.844055 3.771925 -0.228216 0.3190782E+03
48 -3.897541 -3.656185 0.252087 0.3192319E+03
49 -3.912186 0.369943 -3.662714 0.3191720E+03
50 -3.782752 -0.210543 3.841929 0.3192208E+03
51 3.761106 0.225455 3.818026 0.3192072E+03
52 -0.656329 -3.410684 -1.341753 0.4461231E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -2.246401 -1.115624 -1.423335 0.3015941E-01 0.1227017E+00 0.2037565E-01 0.1641096E+01 -0.3630645E+01 0.2884050E-01 -0.2700558E-01 0.1834925E-02
55 -1.708015 -0.521284 0.575708 0.9064382E-02 0.3485282E-01 0.1007200E-02 0.7791223E+00 -0.1491845E+01 0.6940245E-02 -0.5167285E-02 0.1772959E-02
56 -2.963847 -0.279246 -0.246200 0.6016650E-02 0.2472691E-01 0.5725128E-03 0.5546698E+00 -0.1666805E+01 0.4692621E-02 -0.3203515E-02 0.1489106E-02
57 -1.151721 1.296622 2.210913 0.2659767E-01 0.1052176E+00 0.1538141E-01 0.1552140E+01 -0.4542659E+01 0.2434095E-01 -0.2237750E-01 0.1963448E-02
59 -2.978207 0.218560 0.265175 0.6148151E-02 0.2472216E-01 0.6346025E-03 0.5751320E+00 -0.2051423E+01 0.4712798E-02 -0.3245056E-02 0.1467742E-02
60 -0.542057 -0.607823 1.678615 0.7938903E-02 0.3027394E-01 0.7221083E-03 0.7191371E+00 -0.1429829E+01 0.5952787E-02 -0.4337088E-02 0.1615699E-02
61 -0.579513 1.650090 -0.542766 0.8219985E-02 0.3111026E-01 0.7652765E-03 0.7415856E+00 -0.1433809E+01 0.6146331E-02 -0.4515098E-02 0.1631233E-02
68 -0.590445 -1.685355 0.546036 0.9121013E-02 0.3438771E-01 0.9872973E-03 0.7978999E+00 -0.1500627E+01 0.6874533E-02 -0.5152138E-02 0.1722395E-02
70 -1.684527 0.522687 -0.507412 0.9579954E-02 0.3553269E-01 0.1094923E-02 0.8380260E+00 -0.1552449E+01 0.7162836E-02 -0.5442500E-02 0.1720336E-02
71 -2.201965 1.367734 1.102676 0.2496924E-01 0.9386723E-01 0.1121705E-01 0.1565938E+01 -0.2838562E+01 0.2176913E-01 -0.2007146E-01 0.1697674E-02
80 -2.036804 2.008562 2.043039 0.1200830E-01 0.5408387E-01 0.1632862E-02 0.8023208E+00 -0.1101464E+01 0.1082200E-01 -0.8123039E-02 0.2698963E-02
81 0.134589 2.988231 -0.116223 0.5117915E-02 0.2027320E-01 0.4895701E-03 0.5166295E+00 -0.3900182E+01 0.3815272E-02 -0.2562245E-02 0.1253028E-02
83 -1.807318 -1.745063 1.790090 0.1213046E-01 0.5947874E-01 0.2348680E-02 0.7419591E+00 -0.1248163E+01 0.1175191E-01 -0.8634127E-02 0.3117779E-02
92 -1.758976 1.732859 -1.765737 0.1156944E-01 0.5487123E-01 0.2009986E-02 0.7432289E+00 -0.1257784E+01 0.1084445E-01 -0.7971093E-02 0.2873357E-02
94 0.559676 1.689653 0.489769 0.7235350E-02 0.2770537E-01 0.5929532E-03 0.6732067E+00 -0.1410496E+01 0.5394705E-02 -0.3863068E-02 0.1531637E-02
95 -1.439838 2.161326 1.048779 0.2583838E-01 0.9774217E-01 0.1159337E-01 0.1592111E+01 -0.2449898E+01 0.2277438E-01 -0.2111321E-01 0.1661165E-02
96 -0.291138 -0.507692 -3.177846 0.3426219E-02 0.1355428E-01 0.1535015E-03 0.3958786E+00 -0.1471152E+01 0.2482624E-02 -0.1576677E-02 0.9059462E-03
97 -0.340069 -1.051294 -2.688451 0.3335541E-02 0.1323905E-01 0.1258335E-03 0.3875850E+00 -0.1298065E+01 0.2420310E-02 -0.1530859E-02 0.8894516E-03
98 -0.608754 0.477127 -1.681502 0.8789446E-02 0.3415632E-01 0.9740690E-03 0.7552277E+00 -0.1500284E+01 0.6767545E-02 -0.4996010E-02 0.1771535E-02
100 -0.166098 0.100178 2.967913 0.5593410E-02 0.2261819E-01 0.6347113E-03 0.5369696E+00 -0.7952366E+01 0.4275752E-02 -0.2896956E-02 0.1378796E-02
103 0.014892 -3.101137 0.013057 0.4605402E-02 0.1771197E-01 0.3748138E-03 0.4959739E+00 -0.3557204E+01 0.3318023E-02 -0.2208054E-02 0.1109969E-02
106 1.066105 -2.227308 1.398705 0.2709106E-01 0.1042766E+00 0.1415416E-01 0.1614865E+01 -0.3084310E+01 0.2439580E-01 -0.2272244E-01 0.1673358E-02
107 0.116544 -0.186991 2.990709 0.5524564E-02 0.2213596E-01 0.5461476E-03 0.5374582E+00 -0.2535095E+01 0.4185042E-02 -0.2836093E-02 0.1348949E-02
109 -0.129441 2.975909 0.130540 0.5124927E-02 0.2027479E-01 0.4969432E-03 0.5177694E+00 -0.4696666E+01 0.3816534E-02 -0.2564371E-02 0.1252163E-02
111 2.182506 -1.419443 1.073043 0.2562369E-01 0.9962153E-01 0.1311854E-01 0.1540504E+01 -0.3335127E+01 0.2299806E-01 -0.2109074E-01 0.1907321E-02
119 0.542149 0.433755 1.658708 0.8191351E-02 0.3226913E-01 0.8078442E-03 0.7108071E+00 -0.1415342E+01 0.6333902E-02 -0.4600522E-02 0.1733381E-02
121 1.643000 -0.553872 -0.566904 0.8727501E-02 0.3488407E-01 0.9511455E-03 0.7308068E+00 -0.1423129E+01 0.6876242E-02 -0.5031465E-02 0.1844776E-02
126 0.549051 -1.672255 -1.644293 0.3142395E-02 0.1201965E-01 0.8441448E-04 0.3865059E+00 -0.1143737E+01 0.2196844E-02 -0.1388776E-02 0.8080680E-03
127 0.333979 -1.963052 -0.744811 0.5402618E-02 0.2075220E-01 0.4694815E-03 0.5523606E+00 -0.2223136E+01 0.3936313E-02 -0.2684575E-02 0.1251738E-02
135 1.750994 1.789492 1.781283 0.1196971E-01 0.5826167E-01 0.2274574E-02 0.7408035E+00 -0.1264879E+01 0.1150863E-01 -0.8451843E-02 0.3056787E-02
137 1.422611 2.148762 -1.051931 0.2403548E-01 0.9024677E-01 0.9623102E-02 0.1528515E+01 -0.2325735E+01 0.2078878E-01 -0.1901586E-01 0.1772918E-02
140 2.015440 -2.028168 2.058511 0.1177299E-01 0.5246918E-01 0.1552494E-02 0.8001786E+00 -0.1110056E+01 0.1049423E-01 -0.7871158E-02 0.2623069E-02
141 1.154188 -1.304350 2.178513 0.2456630E-01 0.9307279E-01 0.1243607E-01 0.1537058E+01 -0.5895129E+01 0.2147289E-01 -0.1967759E-01 0.1795306E-02
144 2.177791 1.219054 -1.223185 0.2450858E-01 0.9479782E-01 0.1357384E-01 0.1503182E+01 -0.2368320E+02 0.2173707E-01 -0.1977468E-01 0.1962385E-02
145 1.645630 -1.992455 -1.936970 0.7339829E-02 0.3298250E-01 0.1044002E-02 0.5791702E+00 -0.1740507E+01 0.6293020E-02 -0.4340415E-02 0.1952605E-02
146 2.972371 0.120950 -0.063071 0.4951711E-02 0.1949433E-01 0.4565513E-03 0.5085071E+00 -0.4332183E+01 0.3662097E-02 -0.2450611E-02 0.1211485E-02
147 1.376198 1.039848 -2.199494 0.2796704E-01 0.1104540E+00 0.1672635E-01 0.1607592E+01 -0.3998578E+01 0.2580754E-01 -0.2400158E-01 0.1805960E-02
149 1.674761 0.526808 0.522583 0.7107636E-02 0.2712692E-01 0.5754418E-03 0.6674539E+00 -0.1422867E+01 0.5275569E-02 -0.3769408E-02 0.1506161E-02
151 2.051329 2.020667 -2.017448 0.1184865E-01 0.5246336E-01 0.1564070E-02 0.8088567E+00 -0.1121187E+01 0.1051203E-01 -0.7908226E-02 0.2603808E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.316786 0.006914 0.061493 0.5111499E-02 0.2075177E-01 0.1927663E-03 0.5036612E+00 -0.3735798E+00 0.3894122E-02 -0.2600302E-02 0.1293820E-02
62 -1.958519 1.930403 1.959841 0.1197645E-01 0.5339230E-01 0.1297991E-02 0.8091229E+00 -0.8575105E+00 0.1069876E-01 -0.8049437E-02 0.2649320E-02
65 -0.288796 -0.597723 -2.702753 0.3165648E-02 0.1269308E-01 0.9496685E-04 0.3705248E+00 -0.6055713E+00 0.2311476E-02 -0.1449682E-02 0.8617940E-03
72 0.019337 -0.101676 2.294999 0.4487449E-02 0.1820382E-01 0.1421586E-03 0.4621504E+00 -0.3046254E+00 0.3384507E-02 -0.2218060E-02 0.1166447E-02
84 -1.139288 -1.105060 1.177200 0.5198721E-02 0.1989243E-01 0.1440574E-03 0.5404467E+00 -0.1175760E+00 0.3763354E-02 -0.2553602E-02 0.1209752E-02
88 -1.120529 1.117928 -1.141365 0.5258783E-02 0.1988034E-01 0.1435110E-03 0.5512281E+00 -0.2519768E+00 0.3769999E-02 -0.2569912E-02 0.1200087E-02
90 0.784046 -1.475691 -1.436893 0.3072417E-02 0.1199691E-01 0.6330852E-04 0.3729729E+00 -0.8135040E+00 0.2185923E-02 -0.1372619E-02 0.8133040E-03
102 -0.048308 -2.442652 -0.175081 0.3715494E-02 0.1477615E-01 0.9473983E-04 0.4156675E+00 -0.3083482E+00 0.2718607E-02 -0.1743176E-02 0.9754305E-03
115 1.113159 1.102094 1.045229 0.4441844E-02 0.1707109E-01 0.1078878E-03 0.4844965E+00 -0.1964054E+00 0.3189802E-02 -0.2111831E-02 0.1077971E-02
120 0.029615 2.311679 -0.004664 0.4206311E-02 0.1684895E-01 0.1243941E-03 0.4482729E+00 -0.2597422E+00 0.3122864E-02 -0.2033490E-02 0.1089374E-02
143 2.321029 0.036715 0.022460 0.4149756E-02 0.1695290E-01 0.1296520E-03 0.4355854E+00 -0.2499755E+00 0.3133169E-02 -0.2028112E-02 0.1105057E-02
152 1.929969 -1.949131 1.968017 0.1173508E-01 0.5193557E-01 0.1219066E-02 0.8040655E+00 -0.8431886E+00 0.1039591E-01 -0.7807931E-02 0.2587981E-02
156 1.952913 1.916058 -1.916964 0.1178534E-01 0.5176402E-01 0.1172574E-02 0.8124977E+00 -0.8152948E+00 0.1037976E-01 -0.7818514E-02 0.2561246E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -2.977295 0.003816 0.045607 0.6270194E-02 0.2429020E-01 0.8771457E-03 0.6048538E+00 0.1226004E+01 0.4660534E-02 -0.3248518E-02 0.1412016E-02
63 -1.733975 0.535190 1.775316 0.4412537E-01 0.1749839E+00 0.7375887E-01 0.2169846E+01 0.1671209E-01 0.4498433E-01 -0.4622268E-01 -0.1238350E-02
64 -3.023307 -0.913910 -2.062916 0.1245383E+00 0.4693848E+00 0.7732814E+00 0.4559556E+01 0.2467622E-01 0.1674052E+00 -0.2174643E+00 -0.5005904E-01
66 -1.784962 -0.595376 -1.795640 0.4765525E-01 0.1894688E+00 0.9134307E-01 0.2278208E+01 0.1306486E-01 0.4956352E-01 -0.5175984E-01 -0.2196321E-02
67 -3.287311 0.111822 -3.205594 0.2234080E+00 0.8230554E+00 0.2679444E+01 0.6886764E+01 0.2310951E-01 0.3733504E+00 -0.5409370E+00 -0.1675866E+00
69 -2.812640 1.751124 -0.569631 0.1535620E+00 0.6427535E+00 0.1356024E+01 0.4721081E+01 0.1493899E-01 0.2335627E+00 -0.3064371E+00 -0.7287434E-01
73 -3.050268 1.959145 0.887503 0.1103866E+00 0.4531619E+00 0.6571417E+00 0.3862663E+01 0.9825667E-02 0.1484608E+00 -0.1836311E+00 -0.3517033E-01
74 0.021822 -3.386881 -1.249452 0.2396777E-01 0.7977948E-01 0.2305847E-01 0.1720950E+01 0.6913095E-02 0.1901726E-01 -0.1808966E-01 0.9276041E-03
75 -3.046521 -1.998398 -0.861965 0.1432905E+00 0.5668722E+00 0.1083621E+01 0.4769690E+01 0.7330438E-01 0.2071372E+00 -0.2725564E+00 -0.6541918E-01
76 -1.807170 -1.732873 -0.526783 0.5712257E-01 0.2278665E+00 0.1384350E+00 0.2562196E+01 0.2193128E-01 0.6230435E-01 -0.6764208E-01 -0.5337731E-02
77 -0.257567 -1.261689 -3.461968 0.4841078E-02 0.1815115E-01 0.6105586E-03 0.5259515E+00 0.1375346E+00 0.3422968E-02 -0.2308148E-02 0.1114820E-02
78 -2.062378 -3.104099 -0.748576 0.1354698E+00 0.4998383E+00 0.9166856E+00 0.4926305E+01 0.1121551E+00 0.1859045E+00 -0.2468495E+00 -0.6094497E-01
79 -2.826303 -1.771741 0.590459 0.1457662E+00 0.6121119E+00 0.1191347E+01 0.4545101E+01 0.2173333E-01 0.2179399E+00 -0.2828518E+00 -0.6491194E-01
82 -3.266404 3.184076 -0.085447 0.2040993E+00 0.7725427E+00 0.2248076E+01 0.6310927E+01 0.4995295E-02 0.3319013E+00 -0.4706670E+00 -0.1387656E+00
85 -2.175810 -0.851502 -3.248803 0.2199092E+00 0.8760428E+00 0.2736243E+01 0.6302217E+01 0.1586812E-01 0.3760493E+00 -0.5330879E+00 -0.1570386E+00
86 -1.849865 -0.548699 2.844423 0.1545772E+00 0.6463891E+00 0.1347361E+01 0.4746369E+01 0.1227698E-01 0.2355649E+00 -0.3095325E+00 -0.7396762E-01
87 -1.808000 0.510739 -2.846040 0.1338381E+00 0.5480895E+00 0.9737746E+00 0.4402792E+01 0.1613235E-01 0.1918951E+00 -0.2467678E+00 -0.5487271E-01
89 -2.006216 0.868521 3.062892 0.1559168E+00 0.6034422E+00 0.1282918E+01 0.5157816E+01 0.4889681E-01 0.2302589E+00 -0.3096572E+00 -0.7939831E-01
91 -1.870922 -2.765647 0.580608 0.1484027E+00 0.6071216E+00 0.1209413E+01 0.4721430E+01 0.1896608E-01 0.2206237E+00 -0.2894670E+00 -0.6884330E-01
93 -1.743589 1.692201 0.525081 0.4243923E-01 0.1796245E+00 0.7810935E-01 0.1980889E+01 0.1855202E-01 0.4476309E-01 -0.4462005E-01 0.1430358E-03
99 -0.114894 0.047294 2.970554 0.5594600E-02 0.2233763E-01 0.6651701E-03 0.5439066E+00 0.7901470E+01 0.4229172E-02 -0.2873935E-02 0.1355237E-02
101 1.744911 1.701725 -0.570313 0.3626452E-01 0.1524625E+00 0.5338446E-01 0.1795780E+01 0.2802575E-01 0.3681830E-01 -0.3552098E-01 0.1297326E-02
104 -0.603412 -2.793946 1.830891 0.1174829E+00 0.5080226E+00 0.7909454E+00 0.3822563E+01 0.6023393E-02 0.1655849E+00 -0.2041642E+00 -0.3857930E-01
105 0.520135 -1.771325 1.713801 0.4390388E-01 0.1864168E+00 0.8480966E-01 0.2019760E+01 0.1470646E-01 0.4675767E-01 -0.4691115E-01 -0.1534799E-03
108 -0.847131 1.997608 3.012084 0.1121611E+00 0.4429880E+00 0.6313325E+00 0.4057812E+01 0.2573565E-01 0.1487298E+00 -0.1867125E+00 -0.3798275E-01
110 -0.599351 -1.816375 2.828231 0.1142032E+00 0.4934855E+00 0.7472693E+00 0.3753786E+01 0.1820831E-01 0.1594325E+00 -0.1954937E+00 -0.3606116E-01
112 -0.561337 -0.534778 -0.509175 0.1881294E+00 0.5015260E+00 0.1345504E+01 0.8486869E+01 0.2757570E-01 0.2609371E+00 -0.3964926E+00 -0.1355556E+00
113 -0.842038 3.006026 2.021423 0.1575467E+00 0.6107795E+00 0.1308500E+01 0.5184944E+01 0.3226686E-01 0.2337490E+00 -0.3148031E+00 -0.8105411E-01
114 -0.511539 1.726274 1.728824 0.4645949E-01 0.1855310E+00 0.8458433E-01 0.2230081E+01 0.3530167E-01 0.4816139E-01 -0.4994003E-01 -0.1778634E-02
116 1.363707 -2.179024 -2.131446 0.7800737E-02 0.3108536E-01 0.1700065E-02 0.6801687E+00 0.3857940E+00 0.6061864E-02 -0.4352388E-02 0.1709476E-02
117 -0.497976 0.421982 0.453597 0.1759430E+00 0.4537126E+00 0.1135080E+01 0.8390460E+01 0.7029207E-02 0.2342378E+00 -0.3550475E+00 -0.1208097E+00
118 -0.065931 -3.245610 3.255969 0.2080756E+00 0.7872614E+00 0.2343348E+01 0.6395328E+01 0.2161665E-02 0.3409933E+00 -0.4851713E+00 -0.1441780E+00
122 0.516592 1.691762 -1.751553 0.4955250E-01 0.1988750E+00 0.9914593E-01 0.2316375E+01 0.1410758E-01 0.5234037E-01 -0.5496200E-01 -0.2621630E-02
123 0.553902 1.798217 2.766861 0.1464295E+00 0.6105541E+00 0.1194165E+01 0.4591310E+01 0.1572853E-01 0.2185608E+00 -0.2844831E+00 -0.6592228E-01
124 -0.061591 3.166184 -3.235911 0.2307807E+00 0.8547218E+00 0.2879921E+01 0.7000370E+01 0.1264292E-02 0.3917606E+00 -0.5698408E+00 -0.1780802E+00
125 -0.550499 2.787781 -1.828709 0.1536220E+00 0.6299467E+00 0.1303306E+01 0.4820201E+01 0.6679332E-02 0.2315107E+00 -0.3055347E+00 -0.7402402E-01
128 0.575564 2.826523 1.818481 0.1713944E+00 0.6979369E+00 0.1651398E+01 0.5221453E+01 0.1359190E-01 0.2681664E+00 -0.3618485E+00 -0.9368212E-01
129 0.091953 3.195634 3.222556 0.2296129E+00 0.8458887E+00 0.2835314E+01 0.7013914E+01 0.2952912E-02 0.3881894E+00 -0.5649066E+00 -0.1767172E+00
130 2.008906 3.018233 -0.892627 0.1146206E+00 0.4727517E+00 0.7134332E+00 0.3942312E+01 0.1699642E-01 0.1564476E+00 -0.1947072E+00 -0.3825964E-01
131 -0.012114 2.982468 0.021124 0.5133200E-02 0.2006072E-01 0.5432988E-03 0.5247030E+00 0.5966577E+01 0.3782034E-02 -0.2548887E-02 0.1233147E-02
132 0.419044 0.409440 -0.519854 0.1796241E+00 0.4683873E+00 0.1204626E+01 0.8412963E+01 0.4297784E-02 0.2422531E+00 -0.3674094E+00 -0.1251563E+00
133 0.892863 -3.033162 2.036586 0.1209233E+00 0.4986175E+00 0.7993089E+00 0.4086601E+01 0.3571160E-01 0.1680050E+00 -0.2113557E+00 -0.4335065E-01
134 0.850571 -1.975981 3.052498 0.1209617E+00 0.4949179E+00 0.7959705E+00 0.4119329E+01 0.1891713E-01 0.1674334E+00 -0.2111373E+00 -0.4370390E-01
136 0.878367 1.989070 -2.997876 0.1390975E+00 0.5534532E+00 0.1016550E+01 0.4649407E+01 0.6291501E-01 0.1994601E+00 -0.2605569E+00 -0.6109678E-01
138 0.842722 3.009379 -2.011462 0.1500061E+00 0.5810260E+00 0.1175014E+01 0.5022643E+01 0.2910176E-01 0.2184329E+00 -0.2916093E+00 -0.7317641E-01
139 1.796525 0.532522 2.781812 0.1218408E+00 0.5019132E+00 0.7907277E+00 0.4111238E+01 0.1763061E-01 0.1696307E+00 -0.2137831E+00 -0.4415242E-01
142 1.682910 -1.816867 0.462102 0.4799475E-01 0.1896302E+00 0.9102621E-01 0.2303360E+01 0.2722547E-01 0.4980448E-01 -0.5220140E-01 -0.2396922E-02
148 1.707886 0.451078 -1.781583 0.4236127E-01 0.1668196E+00 0.6720055E-01 0.2126413E+01 0.1034791E-01 0.4258359E-01 -0.4346226E-01 -0.8786753E-03
150 2.008164 0.811956 -3.023387 0.1254960E+00 0.4761848E+00 0.7868565E+00 0.4552192E+01 0.2504651E-01 0.1696843E+00 -0.2203224E+00 -0.5063812E-01
153 1.999471 -0.838966 3.041530 0.1438518E+00 0.5646220E+00 0.1085295E+01 0.4820004E+01 0.2022888E-01 0.2074987E+00 -0.2738418E+00 -0.6634317E-01
154 1.739912 -0.584995 1.709365 0.3841465E-01 0.1506424E+00 0.5187824E-01 0.2000602E+01 0.3611628E-01 0.3766438E-01 -0.3766816E-01 -0.3777055E-05
155 2.773160 -0.625313 -1.815120 0.1346904E+00 0.5473795E+00 0.9783434E+00 0.4455388E+01 0.1217188E-01 0.1928461E+00 -0.2488473E+00 -0.5600121E-01
157 1.822307 -3.002228 -0.585847 0.2206857E+00 0.8538304E+00 0.2703589E+01 0.6504268E+01 0.1722740E-01 0.3737026E+00 -0.5339477E+00 -0.1602450E+00
158 1.996931 -3.069230 0.849251 0.1417200E+00 0.5386979E+00 0.1027015E+01 0.4927801E+01 0.1741791E-01 0.2003911E+00 -0.2661078E+00 -0.6571666E-01
159 2.742213 -1.866943 -0.583978 0.1367534E+00 0.5623607E+00 0.1019079E+01 0.4447970E+01 0.7012047E-02 0.1979503E+00 -0.2553103E+00 -0.5736008E-01
160 1.839363 2.817882 0.567629 0.9720028E-01 0.4268702E+00 0.5331576E+00 0.3317136E+01 0.1972835E-01 0.1301445E+00 -0.1535714E+00 -0.2342691E-01
161 3.019615 -0.860420 2.030152 0.1756398E+00 0.6770056E+00 0.1653069E+01 0.5606937E+01 0.5010162E-01 0.2709979E+00 -0.3727444E+00 -0.1017465E+00
162 2.806869 0.563169 1.858674 0.1521166E+00 0.6328123E+00 0.1298751E+01 0.4720260E+01 0.1392610E-01 0.2299287E+00 -0.3016542E+00 -0.7172558E-01
163 2.825429 1.820855 0.590847 0.1169495E+00 0.5064262E+00 0.7880378E+00 0.3805638E+01 0.1257899E-01 0.1647075E+00 -0.2028084E+00 -0.3810093E-01
164 3.064668 1.986504 -0.879952 0.1511986E+00 0.6031608E+00 0.1255471E+01 0.4902597E+01 0.3199418E-01 0.2237374E+00 -0.2966846E+00 -0.7294721E-01
165 2.957763 -2.033158 0.843513 0.8150014E-01 0.3207284E+00 0.3067758E+00 0.3291595E+01 0.9715867E-02 0.9744256E-01 -0.1147030E+00 -0.1726046E-01
166 3.278755 3.237033 0.028349 0.2070151E+00 0.7757934E+00 0.2302033E+01 0.6434829E+01 0.3989586E-02 0.3373030E+00 -0.4806576E+00 -0.1433546E+00
167 3.219565 0.057381 3.239884 0.2302690E+00 0.8378989E+00 0.2826798E+01 0.7114547E+01 0.1121607E-02 0.3880361E+00 -0.5665975E+00 -0.1785614E+00
168 -3.221640 -0.048837 3.281952 0.2313616E+00 0.8503150E+00 0.2877633E+01 0.7066193E+01 0.4885785E-02 0.3920729E+00 -0.5715670E+00 -0.1794941E+00
169 -3.036519 0.854894 2.071818 0.1526403E+00 0.6035051E+00 0.1240043E+01 0.4977916E+01 0.3645435E-01 0.2257591E+00 -0.3006419E+00 -0.7488281E-01
170 -3.303329 -3.129786 0.096055 0.2314306E+00 0.8711344E+00 0.2937329E+01 0.6900745E+01 0.3783446E-02 0.3956673E+00 -0.5735509E+00 -0.1778837E+00
171 -2.790928 0.490438 -1.855210 0.1051888E+00 0.4474276E+00 0.5891927E+00 0.3609994E+01 0.4688285E-02 0.1418717E+00 -0.1718865E+00 -0.3001482E-01
172 -2.806629 -0.530952 1.853353 0.1257710E+00 0.5171055E+00 0.8495456E+00 0.4207283E+01 0.9364632E-02 0.1768346E+00 -0.2243929E+00 -0.4755826E-01
173 -1.819417 2.776385 -0.599926 0.1135768E+00 0.4905203E+00 0.7372578E+00 0.3742014E+01 0.1374664E-01 0.1582339E+00 -0.1938378E+00 -0.3560388E-01
174 -2.014933 2.974563 0.876664 0.1004607E+00 0.4184711E+00 0.5378705E+00 0.3574990E+01 0.5863589E-02 0.1320798E+00 -0.1595418E+00 -0.2746200E-01
175 -0.872616 -3.464949 -1.343014 0.3226183E+00 -0.1663675E+01 0.5775039E+01 -0.6285787E+01 0.3426816E-02 0.1584503E+00 -0.7328193E+00 -0.5743691E+00
176 -0.560332 1.783746 -2.790180 0.1358815E+00 0.5750454E+00 0.1026809E+01 0.4303728E+01 0.1841625E-01 0.1989592E+00 -0.2541570E+00 -0.5519785E-01
177 0.428921 -0.540377 0.414226 0.1779516E+00 0.4619253E+00 0.1174890E+01 0.8398684E+01 0.8189765E-02 0.2386361E+00 -0.3617908E+00 -0.1231548E+00
178 1.882301 -0.613424 -2.938333 0.2284250E+00 0.8887940E+00 0.2923334E+01 0.6617867E+01 0.1459700E-01 0.3932123E+00 -0.5642262E+00 -0.1710139E+00
179 3.219000 -3.242881 -0.078697 0.2254689E+00 0.8335990E+00 0.2736743E+01 0.6904524E+01 0.1216720E-01 0.3787500E+00 -0.5491003E+00 -0.1703503E+00
180 3.261064 -0.120817 -3.222635 0.2234959E+00 0.8209718E+00 0.2673895E+01 0.6908774E+01 0.1936081E-01 0.3731582E+00 -0.5410734E+00 -0.1679152E+00
181 3.015976 0.792202 -2.024177 0.1008613E+00 0.4067895E+00 0.5027302E+00 0.3702126E+01 0.1256451E-02 0.1305477E+00 -0.1593980E+00 -0.2885029E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 105 1 13 2.415130 2.417332 30
2 110 1 24 2.016025 2.016281 29
3 104 1 26 2.004282 2.004602 27
4 134 1 33 2.003693 2.004033 29
5 133 1 39 2.003341 2.003729 27
6 118 1 41 1.798015 1.798022 24
7 177 2 13 1.718507 1.718517 21
8 112 2 14 1.693600 1.693649 23
9 132 2 15 1.714343 1.714354 23
10 117 2 16 1.723245 1.723255 22
11 122 3 15 2.371334 2.373134 30
12 176 3 23 1.951087 1.951557 24
13 125 3 25 1.907665 1.908031 28
14 136 3 34 1.953696 1.954327 28
15 138 3 40 1.925983 1.926464 28
16 124 3 43 1.758008 1.758018 24
17 114 4 16 2.396528 2.398479 31
18 123 4 22 1.924591 1.925083 29
19 128 4 27 1.864972 1.865223 25
20 108 4 35 2.040062 2.040547 28
21 113 4 38 1.907687 1.908157 27
22 129 4 44 1.760132 1.760142 24
23 142 5 13 2.384733 2.386527 28
24 159 5 18 1.950900 1.951398 25
25 157 5 28 1.774094 1.774150 24
26 165 5 29 2.171817 2.172334 27
27 158 5 39 1.950007 1.950511 25
28 179 5 45 1.767164 1.767181 23
29 101 6 15 2.492355 2.494430 31
30 163 6 20 2.005201 2.005477 27
31 160 6 27 2.077880 2.078079 27
32 164 6 31 1.919728 1.919999 25
33 130 6 40 2.023491 2.023779 27
34 166 6 46 1.800137 1.800148 25
35 93 7 16 2.430048 2.431747 29
36 69 7 19 1.904615 1.904854 26
37 173 7 25 2.017277 2.017530 24
38 73 7 32 2.039454 2.039705 26
39 174 7 38 2.077718 2.077992 25
40 82 7 47 1.805442 1.805456 25
41 76 8 14 2.311926 2.314058 30
42 79 8 17 1.924692 1.925196 27
43 91 8 26 1.921811 1.922149 27
44 75 8 30 1.942458 1.943122 27
45 78 8 37 1.975554 1.976558 27
46 170 8 48 1.756487 1.756505 22
47 66 9 14 2.381841 2.384129 30
48 171 9 19 2.059063 2.059303 24
49 87 9 23 1.957938 1.958341 27
50 64 9 30 2.000801 2.001330 28
51 85 9 36 1.775441 1.775509 24
52 67 9 49 1.771024 1.771044 24
53 63 10 16 2.421638 2.423175 31
54 172 10 17 1.985123 1.985510 24
55 86 10 24 1.903790 1.904173 28
56 169 10 32 1.918459 1.918988 25
57 89 10 35 1.910160 1.910648 28
58 168 10 50 1.757193 1.757200 22
59 154 11 13 2.480146 2.481615 29
60 162 11 20 1.909667 1.910022 25
61 139 11 22 1.997677 1.998108 26
62 161 11 29 1.864197 1.864588 24
63 153 11 33 1.941688 1.942199 26
64 167 11 51 1.759274 1.759288 23
65 148 12 15 2.436542 2.438018 29
66 155 12 18 1.956632 1.957004 25
67 178 12 21 1.762682 1.762771 22
68 181 12 31 2.086386 2.086868 25
69 150 12 34 1.997436 1.997953 25
70 180 12 42 1.770647 1.770674 22
71 58 17 19 3.206895 3.211003 35
72 116 21 28 3.017435 3.023858 35
73 77 21 36 3.240678 3.241974 35
74 99 22 24 3.263477 3.271140 35
75 131 25 27 3.315458 3.320175 35
76 74 28 52 1.946902 1.950569 27
77 175 37 52 0.993808 0.993900 18

Timing

Factor
Cpu 241605.00
System 446.19
Elapsed 243315.38


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