GENERAL INFO

Title: /AsTaW As01Ta04W07O39-2H-iso-20533
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114718
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO39Ta4W7
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 0.76
System 0.04
Elapsed 1.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.47
System 0.08
Elapsed 2.13

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.70
System 0.06
Elapsed 3.54

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.98
System 0.06
Elapsed 1.86

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.59

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -367.9025 eV
Kinetic Energy 417.9228 eV
Coulomb (Steric+OrbInt) Energy 1.9144 eV
XC Energy -426.4514 eV
Solvation -96.1479 eV
Total Bonding Energy -470.6645 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061447
Orthogonalized Fragments: 0.00041693915441
SCF: 0.00031035752693

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
4.86792946 -3.85356403 5.18006468 8.08577535

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.36294059 29.91524384 -48.30793152 33.42530417 12.06906319 3.93763642

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.058213 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.556 41.784 232.847 324.187
Internal Energy (kcal.mol-1): 0.889 0.889 131.032 132.810
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.673 225.634
G (kJ.mol-1 // kcal.mol-1) -45258.5 // -10817

QTAIM

Geometry in the CP search

Atom x y z
W 0.102444 -2.584913 2.530884
W 0.067661 2.533505 -2.546313
W -0.086604 2.599750 2.536997
W 2.606830 2.548699 -0.128739
W -2.645664 -2.502404 -0.111890
W -2.528948 0.149257 2.606812
W 2.546910 0.027295 -2.640253
As -0.087029 -0.068356 -0.047072
Ta 2.590311 -2.569169 0.098123
Ta -2.622128 2.509662 0.069275
Ta -2.602175 -0.210881 -2.753561
Ta 2.552801 -0.119999 2.585371
O 0.942666 -1.009877 0.953721
O -1.100827 -1.022541 -1.004402
O 0.939553 0.914943 -1.017608
O -0.982365 0.977397 0.991926
O -3.029666 -1.118591 1.179925
O 3.086878 -1.119635 -1.202458
O -3.060238 1.151508 -1.137720
O 3.033789 1.231057 1.183513
O 1.382925 -1.171359 -3.246989
O 1.092063 1.176190 3.043828
O -1.143463 1.223262 -3.097050
O -1.143773 -1.131768 3.024109
O -1.124042 3.079633 -1.180197
O -1.208528 -2.960728 1.201035
O 1.158843 3.052911 1.181124
O 1.156724 -3.082321 -1.266388
O 3.467458 -1.536821 1.548765
O -3.516339 -1.646765 -1.534937
O 3.462679 1.575103 -1.461906
O -3.474244 1.490029 1.637862
O 1.457294 -1.591520 3.459277
O 1.575308 1.567623 -3.387099
O -1.513807 1.525277 3.480182
O -1.881043 -1.440139 -3.884738
O -1.584115 -3.680106 -1.254267
O -1.501142 3.435789 1.598928
O 1.450671 -3.495435 1.512800
O 1.508956 3.417035 -1.458274
O -0.287650 -3.795607 3.742823
O 3.893873 -0.086592 -3.775817
O -0.149792 3.790597 -3.755586
O 0.245224 3.792819 3.785288
O 3.831858 -3.835058 -0.200036
O 3.772746 3.815683 0.214979
O -3.862805 3.797283 -0.201930
O -3.882000 -3.669955 0.325918
O -4.022828 0.374540 -3.728139
O -3.704884 -0.240273 3.849707
O 3.757018 0.217765 3.875767
H 1.100111 -2.413374 -2.005552
H -0.610597 -3.425523 -1.229520

Total CPs

Type CP Number
3,-3 53
3,+3 12
3,+1 39
3,-1 79

CP type: (3,-3) Atom

CP # x y z rho
1 0.102444 -2.584913 2.530884 0.4361415E+07
2 0.067661 2.533505 -2.546313 0.4361414E+07
3 -0.086604 2.599750 2.536997 0.4361415E+07
4 2.606830 2.548699 -0.128739 0.4361415E+07
5 -2.645664 -2.502404 -0.111890 0.4361415E+07
6 -2.528948 0.149257 2.606812 0.4361414E+07
7 2.546910 0.027295 -2.640253 0.4361415E+07
8 -0.087029 -0.068356 -0.047072 0.4276089E+05
9 2.590311 -2.569169 0.098123 0.3882647E+07
10 -2.622128 2.509662 0.069275 0.3882646E+07
11 -2.602175 -0.210881 -2.753561 0.3882646E+07
12 2.552801 -0.119999 2.585371 0.3882647E+07
13 0.942666 -1.009877 0.953721 0.3189851E+03
14 -1.100827 -1.022541 -1.004402 0.3190868E+03
15 0.939553 0.914943 -1.017608 0.3190430E+03
16 -0.982365 0.977397 0.991926 0.3189973E+03
17 -3.029666 -1.118591 1.179925 0.3188572E+03
18 3.086878 -1.119635 -1.202458 0.3188197E+03
19 -3.060238 1.151508 -1.137720 0.3189110E+03
20 3.033789 1.231057 1.183513 0.3188392E+03
21 1.382925 -1.171359 -3.246989 0.3192221E+03
22 1.092063 1.176190 3.043828 0.3188585E+03
23 -1.143463 1.223262 -3.097050 0.3188606E+03
24 -1.143773 -1.131768 3.024109 0.3188651E+03
25 -1.124042 3.079633 -1.180197 0.3188505E+03
26 -1.208528 -2.960728 1.201035 0.3188738E+03
27 1.158843 3.052911 1.181124 0.3188651E+03
28 1.156724 -3.082321 -1.266388 0.3186396E+03
29 3.467458 -1.536821 1.548765 0.3188658E+03
30 -3.516339 -1.646765 -1.534937 0.3189164E+03
31 3.462679 1.575103 -1.461906 0.3189861E+03
32 -3.474244 1.490029 1.637862 0.3189133E+03
33 1.457294 -1.591520 3.459277 0.3189037E+03
34 1.575308 1.567623 -3.387099 0.3188992E+03
35 -1.513807 1.525277 3.480182 0.3189222E+03
36 -1.881043 -1.440139 -3.884738 0.3190725E+03
37 -1.584115 -3.680106 -1.254267 0.3186998E+03
38 -1.501142 3.435789 1.598928 0.3189405E+03
39 1.450671 -3.495435 1.512800 0.3188966E+03
40 1.508956 3.417035 -1.458274 0.3189172E+03
41 -0.287650 -3.795607 3.742823 0.3192252E+03
42 3.893873 -0.086592 -3.775817 0.3191896E+03
43 -0.149792 3.790597 -3.755586 0.3192209E+03
44 0.245224 3.792819 3.785288 0.3192158E+03
45 3.831858 -3.835058 -0.200036 0.3190935E+03
46 3.772746 3.815683 0.214979 0.3192250E+03
47 -3.862805 3.797283 -0.201930 0.3190701E+03
48 -3.882000 -3.669955 0.325918 0.3192348E+03
49 -4.022828 0.374540 -3.728139 0.3190387E+03
50 -3.704884 -0.240273 3.849707 0.3192353E+03
51 3.757018 0.217765 3.875767 0.3190984E+03
52 1.100111 -2.413374 -2.005552 0.4431703E+00
53 -0.610597 -3.425523 -1.229520 0.4300073E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 0.942106 -1.144916 -1.339893 0.4164032E-02 0.1576079E-01 0.1169581E-03 0.4712218E+00 -0.7186293E+00 0.2936249E-02 -0.1932301E-02 0.1003948E-02
59 -1.153925 -1.095408 1.156314 0.5512578E-02 0.2167411E-01 0.1695518E-03 0.5469275E+00 -0.6747923E-01 0.4106276E-02 -0.2794023E-02 0.1312252E-02
79 0.023928 2.301866 -0.006919 0.4242594E-02 0.1719509E-01 0.1264395E-03 0.4455823E+00 -0.2690520E+00 0.3185091E-02 -0.2071410E-02 0.1113681E-02
89 -2.351292 0.020604 0.032670 0.5015829E-02 0.2011804E-01 0.1882608E-03 0.5034218E+00 -0.3790678E+00 0.3775001E-02 -0.2520492E-02 0.1254509E-02
93 -1.145022 1.106343 -1.185240 0.4995239E-02 0.1835073E-01 0.1241460E-03 0.5481343E+00 -0.3821688E+00 0.3477566E-02 -0.2367450E-02 0.1110117E-02
94 -1.982495 1.977737 1.987873 0.1194953E-01 0.5348411E-01 0.1411172E-02 0.8047112E+00 -0.9503588E+00 0.1070732E-01 -0.8043614E-02 0.2663707E-02
111 -0.038634 -2.399450 -0.069209 0.4105601E-02 0.1635985E-01 0.1261080E-03 0.4433994E+00 -0.2923365E+00 0.3028889E-02 -0.1967816E-02 0.1061073E-02
120 0.021957 -0.019214 2.279474 0.4791385E-02 0.1963193E-01 0.1636932E-03 0.4779897E+00 -0.3235277E+00 0.3662983E-02 -0.2417983E-02 0.1245000E-02
121 -0.248691 -0.504916 -2.724796 0.2709603E-02 0.1022622E-01 0.5974495E-04 0.3548741E+00 -0.6785133E+00 0.1855579E-02 -0.1154603E-02 0.7009756E-03
125 1.097672 1.093786 1.068817 0.4393734E-02 0.1696423E-01 0.1054451E-03 0.4787793E+00 -0.1232258E+00 0.3165793E-02 -0.2090529E-02 0.1075264E-02
133 2.330061 0.004602 0.021380 0.4030917E-02 0.1616346E-01 0.1146050E-03 0.4352631E+00 -0.2245138E+00 0.2987050E-02 -0.1933235E-02 0.1053815E-02
157 1.933150 1.893877 -1.881195 0.1191395E-01 0.5568216E-01 0.1300885E-02 0.7691130E+00 -0.7163738E+00 0.1106477E-01 -0.8209003E-02 0.2855769E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.715709 0.530089 -0.528030 0.9214036E-02 0.3366735E-01 0.9906925E-03 0.8288719E+00 -0.1563909E+01 0.6773971E-02 -0.5131105E-02 0.1642866E-02
56 -0.655621 0.490472 -1.722698 0.7829575E-02 0.2967408E-01 0.7351031E-03 0.7169125E+00 -0.1499360E+01 0.5832085E-02 -0.4245650E-02 0.1586435E-02
61 -2.942018 -0.282484 -0.286549 0.5593697E-02 0.2236627E-01 0.4368313E-03 0.5430642E+00 -0.1475766E+01 0.4233808E-02 -0.2876049E-02 0.1357759E-02
64 2.168148 -1.134007 1.347584 0.2495259E-01 0.9259637E-01 0.1233177E-01 0.1585667E+01 -0.5974384E+01 0.2155052E-01 -0.1995195E-01 0.1598573E-02
66 -1.464290 2.184865 1.036454 0.2559466E-01 0.9672546E-01 0.1112642E-01 0.1583633E+01 -0.2329639E+01 0.2250331E-01 -0.2082526E-01 0.1678053E-02
67 -2.969888 0.198772 0.224627 0.5938355E-02 0.2341748E-01 0.6243594E-03 0.5730378E+00 -0.2941361E+01 0.4462042E-02 -0.3069715E-02 0.1392327E-02
71 -1.703685 -0.516924 0.576046 0.9454036E-02 0.3626167E-01 0.1112899E-02 0.8032685E+00 -0.1518365E+01 0.7257272E-02 -0.5449127E-02 0.1808145E-02
73 0.224525 -0.229620 2.981499 0.5876463E-02 0.2387408E-01 0.5689217E-03 0.5523487E+00 -0.1871903E+01 0.4528463E-02 -0.3088408E-02 0.1440056E-02
77 -2.011285 2.006381 2.019376 0.1195118E-01 0.5368493E-01 0.1534427E-02 0.8018846E+00 -0.1043700E+01 0.1074120E-01 -0.8061171E-02 0.2680031E-02
78 0.383097 -0.926240 -1.893556 0.4827425E-02 0.1832203E-01 0.3775259E-03 0.5185997E+00 -0.3058307E+01 0.3449579E-02 -0.2318652E-02 0.1130927E-02
80 -2.215278 1.408547 1.079527 0.2532814E-01 0.9573709E-01 0.1101057E-01 0.1572311E+01 -0.2402766E+01 0.2222820E-01 -0.2052213E-01 0.1706070E-02
82 0.512779 0.475513 1.687671 0.7990986E-02 0.3134392E-01 0.7516189E-03 0.7021994E+00 -0.1401010E+01 0.6141057E-02 -0.4446134E-02 0.1694923E-02
84 -0.548505 -0.547612 1.661729 0.8878109E-02 0.3489442E-01 0.9607546E-03 0.7517232E+00 -0.1431378E+01 0.6908693E-02 -0.5093781E-02 0.1814912E-02
85 -2.274889 -1.040101 -1.554339 0.2535770E-01 0.1009346E+00 0.1078541E-01 0.1494249E+01 -0.1906832E+01 0.2310666E-01 -0.2097967E-01 0.2126993E-02
86 -1.121874 1.345637 2.206706 0.2678748E-01 0.1046759E+00 0.1484181E-01 0.1578773E+01 -0.3781438E+01 0.2433179E-01 -0.2249461E-01 0.1837182E-02
87 -0.208643 0.201999 2.973745 0.6033532E-02 0.2494971E-01 0.6909513E-03 0.5522899E+00 -0.2576183E+01 0.4732429E-02 -0.3227432E-02 0.1504998E-02
90 0.335783 -1.276906 -1.891264 0.4810734E-02 0.1823324E-01 0.3562799E-03 0.5181253E+00 -0.2362228E+01 0.3432503E-02 -0.2306695E-02 0.1125807E-02
91 -1.776606 1.759973 -1.788519 0.1088472E-01 0.4993145E-01 0.1708209E-02 0.7377928E+00 -0.1292145E+01 0.9856870E-02 -0.7230877E-02 0.2625993E-02
101 0.113714 -2.946517 0.109102 0.4580078E-02 0.1835807E-01 0.3232235E-03 0.4741410E+00 -0.1738786E+01 0.3422358E-02 -0.2255199E-02 0.1167159E-02
102 -1.787293 -1.708488 1.787425 0.1261719E-01 0.6332771E-01 0.2662401E-02 0.7440870E+00 -0.1243972E+01 0.1251801E-01 -0.9204086E-02 0.3313921E-02
103 -0.616359 -1.651779 0.546273 0.9450741E-02 0.3601955E-01 0.1114259E-02 0.8081985E+00 -0.1538419E+01 0.7216214E-02 -0.5427541E-02 0.1788673E-02
105 -0.578655 1.667148 -0.544853 0.8073040E-02 0.3048437E-01 0.7287423E-03 0.7343974E+00 -0.1424776E+01 0.6013547E-02 -0.4406001E-02 0.1607546E-02
106 -0.181317 2.997535 0.189725 0.5260358E-02 0.2121916E-01 0.4941693E-03 0.5167064E+00 -0.2449366E+01 0.3993363E-02 -0.2681936E-02 0.1311427E-02
109 -0.248693 -0.440311 -3.231245 0.2939088E-02 0.1064308E-01 0.9732570E-04 0.3904512E+00 -0.1513971E+01 0.1946997E-02 -0.1233224E-02 0.7137734E-03
110 -0.333236 -1.093240 -2.724663 0.2980815E-02 0.1103167E-01 0.8725511E-04 0.3856531E+00 -0.1308708E+01 0.2015879E-02 -0.1273839E-02 0.7420395E-03
114 -0.261928 -2.326171 -1.121049 0.8152799E-02 0.3240793E-01 0.1079069E-02 0.7022199E+00 -0.1884258E+01 0.6349550E-02 -0.4597118E-02 0.1752432E-02
124 0.542542 1.681446 0.490315 0.7312494E-02 0.2841246E-01 0.6182098E-03 0.6681596E+00 -0.1401549E+01 0.5526413E-02 -0.3949710E-02 0.1576703E-02
126 0.441557 -1.745436 -0.659235 0.7284075E-02 0.2723554E-01 0.6864791E-03 0.6925234E+00 -0.1659952E+01 0.5325143E-02 -0.3841399E-02 0.1483743E-02
127 1.671305 0.521638 0.530464 0.7141182E-02 0.2737374E-01 0.5747576E-03 0.6666468E+00 -0.1402809E+01 0.5322649E-02 -0.3801863E-02 0.1520786E-02
138 1.752930 1.783832 1.792389 0.1190658E-01 0.5772195E-01 0.2222749E-02 0.7411687E+00 -0.1255785E+01 0.1140290E-01 -0.8375304E-02 0.3027591E-02
140 1.394832 -2.221950 1.018961 0.2616067E-01 0.1001188E+00 0.1228955E-01 0.1586764E+01 -0.2536351E+01 0.2330584E-01 -0.2158198E-01 0.1723861E-02
146 1.394183 -1.068362 2.176470 0.2497994E-01 0.9465111E-01 0.1074756E-01 0.1554079E+01 -0.2412831E+01 0.2190416E-01 -0.2014553E-01 0.1758623E-02
147 1.676872 -0.580406 -0.548414 0.7861542E-02 0.3035704E-01 0.7065121E-03 0.7055589E+00 -0.1401974E+01 0.5951951E-02 -0.4314643E-02 0.1637308E-02
149 2.993640 -0.097480 0.138560 0.4845309E-02 0.1889756E-01 0.4163934E-03 0.5059139E+00 -0.3308166E+01 0.3547948E-02 -0.2371508E-02 0.1176441E-02
150 2.070707 2.044918 -2.013164 0.1209038E-01 0.5712139E-01 0.1934478E-02 0.7683300E+00 -0.1158892E+01 0.1134890E-01 -0.8417456E-02 0.2931446E-02
155 1.364062 1.068056 -2.185345 0.2843578E-01 0.1140674E+00 0.1860417E-01 0.1600395E+01 -0.5662954E+01 0.2661759E-01 -0.2471835E-01 0.1899246E-02
158 1.296119 2.132839 -1.133537 0.2612411E-01 0.1037604E+00 0.1544610E-01 0.1527510E+01 -0.6188121E+01 0.2389736E-01 -0.2185462E-01 0.2042741E-02
159 1.876499 -1.754063 -1.850944 0.1303798E-01 0.5846071E-01 0.2688019E-02 0.8513330E+00 -0.1431544E+01 0.1181718E-01 -0.9019187E-02 0.2797996E-02
163 2.186093 1.066501 -1.387542 0.2348494E-01 0.8943785E-01 0.1037737E-01 0.1483909E+01 -0.3105685E+01 0.2043621E-01 -0.1851296E-01 0.1923251E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.832607 -1.722002 -0.540594 0.5628742E-01 0.2244311E+00 0.1336370E+00 0.2538336E+01 0.2217200E-01 0.6114190E-01 -0.6617604E-01 -0.5034136E-02
58 -3.071324 -0.962380 -2.104945 0.9525418E-01 0.3934354E+00 0.4833926E+00 0.3479738E+01 0.1219664E-01 0.1226164E+00 -0.1468739E+00 -0.2425755E-01
60 -2.975266 0.069009 0.088114 0.5964738E-02 0.2291867E-01 0.7475059E-03 0.5898517E+00 0.2024649E+01 0.4383053E-02 -0.3036440E-02 0.1346613E-02
62 -1.722952 0.550521 1.761795 0.4839199E-01 0.1926079E+00 0.9234923E-01 0.2299120E+01 0.1690044E-01 0.5055250E-01 -0.5295304E-01 -0.2400534E-02
63 -1.833186 0.544542 -2.923171 0.9692567E-01 0.4230730E+00 0.5313606E+00 0.3331163E+01 0.1223826E-01 0.1292340E+00 -0.1526998E+00 -0.2346580E-01
65 -3.364779 0.102716 -3.275917 0.1969312E+00 0.7406826E+00 0.2080908E+01 0.6201621E+01 0.2677483E-01 0.3148401E+00 -0.4445096E+00 -0.1296695E+00
68 -3.163638 -0.060118 3.277569 0.2327176E+00 0.8612740E+00 0.2930611E+01 0.7044562E+01 0.3983614E-02 0.3963497E+00 -0.5773810E+00 -0.1810312E+00
69 -2.838200 0.505829 -1.898794 0.8029693E-01 0.3509469E+00 0.3456438E+00 0.2934517E+01 0.9828489E-02 0.1014020E+00 -0.1150672E+00 -0.1366525E-01
70 -3.018853 0.863560 2.077550 0.1579447E+00 0.6192855E+00 0.1326162E+01 0.5135279E+01 0.4422201E-01 0.2357227E+00 -0.3166241E+00 -0.8090136E-01
72 -3.312484 -3.132687 0.123050 0.2317533E+00 0.8727952E+00 0.2945738E+01 0.6903627E+01 0.4016667E-02 0.3965264E+00 -0.5748540E+00 -0.1783276E+00
74 -3.094731 -2.035929 -0.875510 0.1699210E+00 0.6680024E+00 0.1560916E+01 0.5377495E+01 0.7224688E-01 0.2610079E+00 -0.3550152E+00 -0.9400729E-01
75 -2.847045 1.779857 -0.575859 0.1695825E+00 0.6970384E+00 0.1640751E+01 0.5136394E+01 0.1281859E-01 0.2653507E+00 -0.3564418E+00 -0.9109111E-01
76 -3.059080 1.966379 0.897390 0.1056540E+00 0.4343968E+00 0.5988850E+00 0.3745730E+01 0.1010932E-01 0.1401967E+00 -0.1717942E+00 -0.3159747E-01
81 -2.213904 -0.870693 -3.358986 0.1961996E+00 0.7793460E+00 0.2145564E+01 0.5857511E+01 0.1956753E-01 0.3201005E+00 -0.4453645E+00 -0.1252640E+00
83 -2.777778 -0.524460 1.846785 0.1291864E+00 0.5363843E+00 0.9085807E+00 0.4241297E+01 0.8089755E-02 0.1841876E+00 -0.2342791E+00 -0.5009152E-01
88 -0.228644 -1.280939 -3.530219 0.4342270E-02 0.1534063E-01 0.4288328E-03 0.5191561E+00 0.1155274E+00 0.2888613E-02 -0.1942068E-02 0.9465450E-03
92 -1.977883 0.882862 3.055269 0.1517900E+00 0.5921051E+00 0.1215463E+01 0.5026741E+01 0.5653860E-01 0.2226991E+00 -0.2973720E+00 -0.7467286E-01
95 -1.765135 1.706895 0.517981 0.4270115E-01 0.1813541E+00 0.7975341E-01 0.1982220E+01 0.2034439E-01 0.4520416E-01 -0.4506980E-01 0.1343564E-03
96 -2.060483 -3.112739 -0.709133 0.1426363E+00 0.5225354E+00 0.1022884E+01 0.5135082E+01 0.1118305E+00 0.1988918E+00 -0.2671498E+00 -0.6825797E-01
97 0.311772 -1.071624 -1.950249 0.4842123E-02 0.1832478E-01 0.4301347E-03 0.5211557E+00 0.1364282E+01 0.3452048E-02 -0.2322903E-02 0.1129145E-02
98 -1.880160 -2.729785 0.582254 0.1210349E+00 0.5031329E+00 0.7918794E+00 0.4056156E+01 0.1741843E-01 0.1688882E+00 -0.2119932E+00 -0.4310498E-01
99 -1.827787 2.800591 -0.591732 0.1090911E+00 0.4700233E+00 0.6750775E+00 0.3651541E+01 0.1419127E-01 0.1498501E+00 -0.1821944E+00 -0.3234428E-01
100 -2.025368 2.987662 0.873809 0.9268250E-01 0.3883430E+00 0.4531688E+00 0.3368169E+01 0.8918449E-02 0.1192240E+00 -0.1413623E+00 -0.2213829E-01
104 -0.052129 0.045623 2.974676 0.6078551E-02 0.2406525E-01 0.8373381E-03 0.5797260E+00 0.1878816E+01 0.4592178E-02 -0.3168042E-02 0.1424136E-02
107 -1.811031 -0.598448 -1.840895 0.3967338E-01 0.1688551E+00 0.6922075E-01 0.1883350E+01 0.1966423E-01 0.4139307E-01 -0.4057236E-01 0.8207082E-03
108 -1.789381 -0.535655 2.810297 0.1429453E+00 0.6041169E+00 0.1145806E+01 0.4457678E+01 0.1941264E-01 0.2128928E+00 -0.2747563E+00 -0.6186355E-01
112 -0.017556 -3.314825 -1.238402 0.3618243E-01 0.1013487E+00 0.5160132E-01 0.2691274E+01 0.2164082E-01 0.2825632E-01 -0.3117548E-01 -0.2919153E-02
113 -0.598849 -2.766926 1.818592 0.1531420E+00 0.6469886E+00 0.1337582E+01 0.4668821E+01 0.2051448E-01 0.2336929E+00 -0.3056386E+00 -0.7194570E-01
115 -0.840895 2.021183 3.019007 0.1180790E+00 0.4594665E+00 0.7000802E+00 0.4262329E+01 0.2263575E-01 0.1581776E+00 -0.2014886E+00 -0.4331101E-01
116 -0.568778 2.810977 -1.812704 0.1593723E+00 0.6517116E+00 0.1409131E+01 0.4953503E+01 0.7576076E-02 0.2431292E+00 -0.3233305E+00 -0.8020133E-01
117 -0.843916 3.030563 2.027388 0.1637816E+00 0.6419056E+00 0.1435209E+01 0.5263206E+01 0.3837970E-01 0.2477543E+00 -0.3350323E+00 -0.8727793E-01
118 0.051087 -2.021381 -1.114940 0.8739823E-02 0.3394142E-01 0.1892486E-02 0.7528716E+00 0.4228241E+00 0.6721634E-02 -0.4957913E-02 0.1763721E-02
119 -0.557890 -1.810118 2.777639 0.1285314E+00 0.5279482E+00 0.8908332E+00 0.4272715E+01 0.1390712E-01 0.1819819E+00 -0.2319767E+00 -0.4999483E-01
122 -0.581324 -0.528707 -0.506624 0.1897107E+00 0.5087882E+00 0.1370975E+01 0.8483256E+01 0.2387435E-01 0.2646389E+00 -0.4020807E+00 -0.1374418E+00
123 -0.517795 0.433787 0.453715 0.1753269E+00 0.4523535E+00 0.1127796E+01 0.8366607E+01 0.5801172E-02 0.2330866E+00 -0.3530848E+00 -0.1199982E+00
128 -0.107214 -3.238196 3.184884 0.2315234E+00 0.8560760E+00 0.2893592E+01 0.7026824E+01 0.3412657E-02 0.3933250E+00 -0.5726309E+00 -0.1793060E+00
129 -0.581663 1.829163 -2.827195 0.1692257E+00 0.7062799E+00 0.1629796E+01 0.5051420E+01 0.2013085E-01 0.2663682E+00 -0.3561664E+00 -0.8979820E-01
130 -0.525502 1.753181 1.730232 0.4469253E-01 0.1784431E+00 0.7681496E-01 0.2173560E+01 0.4416536E-01 0.4590122E-01 -0.4719166E-01 -0.1290444E-02
131 0.510952 -1.762374 1.707086 0.4859482E-01 0.1939582E+00 0.9353464E-01 0.2299085E+01 0.1555627E-01 0.5090663E-01 -0.5332371E-01 -0.2417080E-02
132 1.727474 -1.751604 0.510866 0.4283563E-01 0.1818290E+00 0.7988659E-01 0.1987431E+01 0.1940186E-01 0.4536202E-01 -0.4526680E-01 0.9522811E-04
134 0.091528 3.243501 3.210799 0.2307122E+00 0.8477664E+00 0.2858951E+01 0.7054310E+01 0.6385435E-02 0.3904780E+00 -0.5690144E+00 -0.1785364E+00
135 -0.048416 3.211960 -3.198925 0.2309924E+00 0.8523691E+00 0.2876256E+01 0.7030428E+01 0.1441831E-02 0.3917498E+00 -0.5704074E+00 -0.1786575E+00
136 0.406984 -0.522842 0.434911 0.1782339E+00 0.4669291E+00 0.1186620E+01 0.8330659E+01 0.2331960E-02 0.2398977E+00 -0.3630630E+00 -0.1231654E+00
137 0.406067 0.405077 -0.514657 0.1771304E+00 0.4535638E+00 0.1149262E+01 0.8487826E+01 0.1302978E-02 0.2360011E+00 -0.3586112E+00 -0.1226101E+00
139 0.821246 -3.054390 1.978467 0.1526880E+00 0.5898775E+00 0.1218695E+01 0.5095571E+01 0.3561912E-01 0.2235530E+00 -0.2996367E+00 -0.7608365E-01
141 0.491782 1.689114 -1.748167 0.4764012E-01 0.1877634E+00 0.8843847E-01 0.2297684E+01 0.1507854E-01 0.4926977E-01 -0.5159869E-01 -0.2328921E-02
142 0.539783 1.835667 2.794399 0.1502939E+00 0.6231950E+00 0.1258224E+01 0.4697766E+01 0.8946014E-02 0.2258502E+00 -0.2959016E+00 -0.7005144E-01
143 0.868193 2.010722 -2.974527 0.1311573E+00 0.5172658E+00 0.8903592E+00 0.4510455E+01 0.4471466E-01 0.1834236E+00 -0.2375308E+00 -0.5410718E-01
144 0.823567 -2.043535 3.010699 0.1521954E+00 0.5985361E+00 0.1229647E+01 0.4994882E+01 0.3435000E-01 0.2243234E+00 -0.2990128E+00 -0.7468937E-01
145 1.218439 -1.984909 -2.417891 0.3727445E-01 0.1122564E+00 0.5685357E-01 0.2553216E+01 0.1613525E-01 0.3065169E-01 -0.3323927E-01 -0.2587584E-02
148 1.710128 -0.550410 1.730731 0.3932445E-01 0.1659373E+00 0.6491145E-01 0.1888457E+01 0.2250054E-01 0.4071310E-01 -0.3994188E-01 0.7712171E-03
151 1.709841 0.460980 -1.796593 0.4121949E-01 0.1597745E+00 0.6168082E-01 0.2121338E+01 0.4557784E-01 0.4075142E-01 -0.4155920E-01 -0.8077802E-03
152 1.980426 -3.046012 0.844996 0.1104526E+00 0.4530895E+00 0.6581529E+00 0.3867133E+01 0.9620607E-02 0.1485215E+00 -0.1837705E+00 -0.3524909E-01
153 1.836249 -2.820984 -0.627632 0.1120114E+00 0.4403272E+00 0.6518080E+00 0.4073254E+01 0.1130789E+00 0.1481197E+00 -0.1861576E+00 -0.3803792E-01
154 2.022982 0.846347 -3.017854 0.1346426E+00 0.5214352E+00 0.9340174E+00 0.4674303E+01 0.3136171E-01 0.1884620E+00 -0.2465651E+00 -0.5810315E-01
156 1.738215 1.701926 -0.564659 0.3700185E-01 0.1432604E+00 0.4679128E-01 0.1976329E+01 0.2273877E-01 0.3567381E-01 -0.3553251E-01 0.1412962E-03
160 2.010327 2.994783 -0.834905 0.1476776E+00 0.5821306E+00 0.1156157E+01 0.4884093E+01 0.4112361E-01 0.2154876E+00 -0.2854426E+00 -0.6995496E-01
161 1.837176 2.800248 0.565111 0.1155583E+00 0.4844631E+00 0.7174853E+00 0.3899608E+01 0.8443032E-02 0.1594612E+00 -0.1978066E+00 -0.3834542E-01
162 1.775739 0.567515 2.817081 0.1172014E+00 0.5069926E+00 0.7881625E+00 0.3815045E+01 0.1676963E-01 0.1650904E+00 -0.2034327E+00 -0.3834226E-01
164 2.819307 1.842755 0.571583 0.1529564E+00 0.6319702E+00 0.1304368E+01 0.4770121E+01 0.1175133E-01 0.2309356E+00 -0.3038787E+00 -0.7294308E-01
165 2.838517 -1.801112 -0.595343 0.1159820E+00 0.4960022E+00 0.7625553E+00 0.3832190E+01 0.2199834E-01 0.1618660E+00 -0.1997314E+00 -0.3786543E-01
166 2.796288 0.596119 1.840119 0.1168862E+00 0.5062960E+00 0.7885066E+00 0.3803187E+01 0.1472762E-01 0.1646134E+00 -0.2026528E+00 -0.3803943E-01
167 3.013080 0.841153 -2.011588 0.8543375E-01 0.3419965E+00 0.3479634E+00 0.3339186E+01 0.4976343E-02 0.1045823E+00 -0.1236655E+00 -0.1908321E-01
168 3.236440 3.232787 0.056174 0.2323503E+00 0.8448326E+00 0.2880919E+01 0.7162772E+01 0.1267797E-02 0.3929447E+00 -0.5746813E+00 -0.1817366E+00
169 3.257104 -3.249449 -0.061280 0.2082940E+00 0.7839969E+00 0.2338701E+01 0.6433193E+01 0.5791822E-02 0.3408163E+00 -0.4856334E+00 -0.1448171E+00
170 2.823361 -0.581593 -1.869430 0.1502144E+00 0.6068401E+00 0.1232307E+01 0.4820121E+01 0.1739466E-01 0.2230168E+00 -0.2943236E+00 -0.7130677E-01
171 3.044474 -2.013818 0.867372 0.1276018E+00 0.5203009E+00 0.8871704E+00 0.4283382E+01 0.7468723E-02 0.1795771E+00 -0.2290790E+00 -0.4950191E-01
172 3.051020 2.018398 -0.843051 0.1773032E+00 0.6884496E+00 0.1701179E+01 0.5601038E+01 0.4660149E-01 0.2754096E+00 -0.3787068E+00 -0.1032972E+00
173 -3.288259 3.200370 -0.075671 0.2024551E+00 0.7675505E+00 0.2210814E+01 0.6266919E+01 0.8363472E-02 0.3283491E+00 -0.4648106E+00 -0.1364615E+00
174 -2.831688 -1.765194 0.579393 0.1432407E+00 0.5954079E+00 0.1138952E+01 0.4538468E+01 0.1956485E-01 0.2118280E+00 -0.2748040E+00 -0.6297600E-01
175 0.831630 2.982976 -1.961100 0.1209042E+00 0.4762493E+00 0.7451312E+00 0.4277411E+01 0.2599379E-01 0.1642546E+00 -0.2094469E+00 -0.4519230E-01
176 0.579732 2.825152 1.810633 0.1572033E+00 0.6481160E+00 0.1386170E+01 0.4868515E+01 0.1986814E-01 0.2394928E+00 -0.3169566E+00 -0.7746377E-01
177 1.113706 -2.564192 -1.837898 0.3171460E+00 -0.1572834E+01 0.5450936E+01 -0.6461930E+01 0.4559620E-02 0.1613420E+00 -0.7158926E+00 -0.5545506E+00
178 1.965188 -0.896054 3.035182 0.1124684E+00 0.4620207E+00 0.6843559E+00 0.3908432E+01 0.8261950E-02 0.1522441E+00 -0.1889831E+00 -0.3673896E-01
179 1.918946 -0.619776 -2.963067 0.2200597E+00 0.8393752E+00 0.2664525E+01 0.6585032E+01 0.1727169E-01 0.3702006E+00 -0.5305573E+00 -0.1603568E+00
180 3.026967 -0.871052 2.027033 0.1294113E+00 0.5247539E+00 0.9097128E+00 0.4347885E+01 0.8124983E-02 0.1825244E+00 -0.2338603E+00 -0.5133590E-01
181 3.273716 -0.033654 -3.253248 0.2265905E+00 0.8308761E+00 0.2747815E+01 0.6984680E+01 0.1096325E-01 0.3802878E+00 -0.5528567E+00 -0.1725688E+00
182 3.199770 0.060579 3.278638 0.2087593E+00 0.7833132E+00 0.2344725E+01 0.6462801E+01 0.4016957E-02 0.3414854E+00 -0.4871426E+00 -0.1456571E+00
183 -0.827909 -3.480927 -1.233512 0.3092909E+00 -0.1567611E+01 0.5278178E+01 -0.6218037E+01 0.3893621E-02 0.1448758E+00 -0.6816544E+00 -0.5367786E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 131 1 13 2.382048 2.383707 29
2 119 1 24 1.976855 1.977210 27
3 113 1 26 1.904831 1.905358 27
4 144 1 33 1.919469 1.919990 27
5 139 1 39 1.919183 1.919658 26
6 128 1 41 1.756915 1.756925 23
7 136 2 13 1.717067 1.717081 23
8 122 2 14 1.689597 1.689640 22
9 137 2 15 1.721246 1.721260 26
10 123 2 16 1.724744 1.724761 24
11 141 3 15 2.390999 2.392762 29
12 129 3 23 1.867316 1.867611 25
13 116 3 25 1.893326 1.893655 27
14 143 3 34 1.978092 1.978673 25
15 175 3 40 2.010420 2.010987 25
16 135 3 43 1.757814 1.757826 24
17 130 4 16 2.412813 2.414548 31
18 142 4 22 1.916418 1.916768 28
19 176 4 27 1.896018 1.896422 25
20 115 4 35 2.020149 2.020616 28
21 117 4 38 1.892050 1.892499 27
22 134 4 44 1.758337 1.758347 25
23 132 5 13 2.424494 2.426399 29
24 165 5 18 2.009785 2.010189 27
25 153 5 28 2.044600 2.045132 26
26 171 5 29 1.984815 1.985097 25
27 152 5 39 2.039133 2.039417 24
28 169 5 45 1.798002 1.798005 22
29 156 6 15 2.497812 2.499428 29
30 164 6 20 1.908004 1.908388 25
31 161 6 27 2.016590 2.016987 29
32 172 6 31 1.859490 1.859846 22
33 160 6 40 1.930543 1.931128 27
34 168 6 46 1.755776 1.755792 25
35 95 7 16 2.426508 2.428153 31
36 75 7 19 1.869052 1.869196 25
37 99 7 25 2.032316 2.032485 28
38 76 7 32 2.055776 2.056031 28
39 100 7 38 2.110488 2.110775 29
40 173 7 47 1.808535 1.808554 23
41 57 8 14 2.317993 2.320251 30
42 174 8 17 1.931627 1.932156 25
43 98 8 26 1.999798 2.000221 27
44 74 8 30 1.874901 1.875362 26
45 96 8 37 1.954199 1.955243 27
46 72 8 48 1.755956 1.755973 23
47 107 9 14 2.443848 2.446238 31
48 69 9 19 2.162607 2.162831 28
49 63 9 23 2.074268 2.074457 27
50 58 9 30 2.093444 2.093706 27
51 81 9 36 1.819525 1.819564 23
52 65 9 49 1.819553 1.819587 24
53 62 10 16 2.384448 2.386183 30
54 83 10 17 1.973364 1.973805 27
55 108 10 24 1.932323 1.932869 26
56 70 10 32 1.905287 1.905787 26
57 92 10 35 1.920082 1.920618 28
58 68 10 50 1.754806 1.754817 24
59 148 11 13 2.459004 2.461084 29
60 166 11 20 2.005469 2.005734 27
61 162 11 22 2.006002 2.006285 27
62 180 11 29 1.979529 1.979822 24
63 178 11 33 2.032048 2.032338 25
64 182 11 51 1.797037 1.797041 25
65 151 12 15 2.450407 2.451980 29
66 170 12 18 1.916838 1.917117 25
67 179 12 21 1.777572 1.777631 22
68 167 12 31 2.150080 2.150604 27
69 154 12 34 1.968349 1.968931 25
70 181 12 42 1.765441 1.765464 23
71 97 14 21 3.349681 3.395779 37
72 118 14 28 3.067225 3.071005 33
73 60 17 19 3.244343 3.254262 35
74 88 21 36 3.336533 3.338400 37
75 145 21 52 1.778693 1.783095 25
76 104 22 24 3.213412 3.217278 35
77 177 28 52 0.998529 0.998584 18
78 112 28 53 1.800714 1.801703 26
79 183 37 53 1.006559 1.006662 18

Timing

Factor
Cpu 297315.53
System 715.22
Elapsed 299637.54


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