GENERAL INFO

Title: /AsMoW As01Mo05W06O39-1H-iso-21793011
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115656
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo5O39W6
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: -6
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 0.03
Elapsed 0.90

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 1.34

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.08
System 0.04
Elapsed 1.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.00

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.07
Elapsed 2.35

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -353.3788 eV
Kinetic Energy 408.2472 eV
Coulomb (Steric+OrbInt) Energy -85.7875 eV
XC Energy -373.0602 eV
Solvation -42.7386 eV
Total Bonding Energy -446.7179 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000075312
Orthogonalized Fragments: 0.00040203574683
SCF: 0.00025321229932

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
-0.11450509 -4.30741595 3.87009883 5.79177076

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.10772645 3.66350846 -4.77830285 14.92625201 4.76663528 0.18147444

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.858846 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.055 41.224 225.406 315.685
Internal Energy (kcal.mol-1): 0.889 0.889 125.570 127.348
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 216.126 222.087
G (kJ.mol-1 // kcal.mol-1) -42960.2 // -10267.7

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.106639 -2.626173 2.507022
Mo 2.498621 -2.612929 -0.029493
Mo -2.695896 -2.491700 -0.104340
Mo -2.497807 0.135305 2.660293
Mo 2.548135 -0.166717 2.575606
As -0.070876 -0.089467 -0.073428
W 0.114680 2.518957 -2.508484
W -0.065076 2.579601 2.500605
W 2.617883 2.516631 -0.126156
W -2.583348 2.450773 0.097879
W -2.499829 -0.231622 -2.704424
W 2.502890 0.003718 -2.655550
O 0.938391 -1.059840 0.903233
O -1.076436 -1.031186 -1.054999
O 0.966460 0.898322 -1.026525
O -0.956806 0.956644 0.967611
O -3.012168 -1.126364 1.161798
O 3.034938 -1.150040 -1.150483
O -2.986168 1.113307 -1.084126
O 2.986005 1.193562 1.207804
O 1.360801 -1.162785 -3.284328
O 1.090232 1.164326 2.996655
O -1.135275 1.132070 -3.006540
O -1.174255 -1.141747 3.046886
O -1.137180 2.985761 -1.120480
O -1.196358 -3.000524 1.215276
O 1.145664 3.049649 1.141745
O 1.248429 -3.267827 -1.076646
O 3.402159 -1.473231 1.593659
O -3.486107 -1.564468 -1.571664
O 3.452754 1.551344 -1.455782
O -3.429541 1.491799 1.568326
O 1.432126 -1.472960 3.451482
O 1.550820 1.562783 -3.406114
O -1.523044 1.553717 3.460661
O -1.843751 -1.433403 -3.802399
O -1.634190 -3.681681 -1.242350
O -1.529944 3.382801 1.525310
O 1.559504 -3.435896 1.608056
O 1.502950 3.409335 -1.467520
O -0.226813 -3.779854 3.758158
O 3.874782 -0.130230 -3.740479
O -0.211337 3.744566 -3.701485
O 0.238607 3.789031 3.721118
O 3.832539 -3.727479 -0.170119
O 3.786668 3.759172 0.231782
O -3.787757 3.678274 -0.217435
O -3.956101 -3.614412 0.283203
O -3.861048 0.387630 -3.624020
O -3.722775 -0.203776 3.838264
O 3.691871 0.208003 3.824928
H -0.676162 -3.420072 -1.247692

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 0.106639 -2.626173 2.507022 0.1240649E+06
2 2.498621 -2.612929 -0.029493 0.1240648E+06
3 -2.695896 -2.491700 -0.104340 0.1240649E+06
4 -2.497807 0.135305 2.660293 0.1240649E+06
5 2.548135 -0.166717 2.575606 0.1240650E+06
6 -0.070876 -0.089467 -0.073428 0.4276087E+05
7 0.114680 2.518957 -2.508484 0.4361414E+07
8 -0.065076 2.579601 2.500605 0.4361414E+07
9 2.617883 2.516631 -0.126156 0.4361415E+07
10 -2.583348 2.450773 0.097879 0.4361414E+07
11 -2.499829 -0.231622 -2.704424 0.4361414E+07
12 2.502890 0.003718 -2.655550 0.4361415E+07
13 0.938391 -1.059840 0.903233 0.3190408E+03
14 -1.076436 -1.031186 -1.054999 0.3190877E+03
15 0.966460 0.898322 -1.026525 0.3190174E+03
16 -0.956806 0.956644 0.967611 0.3190111E+03
17 -3.012168 -1.126364 1.161798 0.3190274E+03
18 3.034938 -1.150040 -1.150483 0.3188956E+03
19 -2.986168 1.113307 -1.084126 0.3189908E+03
20 2.986005 1.193562 1.207804 0.3189048E+03
21 1.360801 -1.162785 -3.284328 0.3193384E+03
22 1.090232 1.164326 2.996655 0.3189421E+03
23 -1.135275 1.132070 -3.006540 0.3188234E+03
24 -1.174255 -1.141747 3.046886 0.3190367E+03
25 -1.137180 2.985761 -1.120480 0.3188606E+03
26 -1.196358 -3.000524 1.215276 0.3190438E+03
27 1.145664 3.049649 1.141745 0.3188924E+03
28 1.248429 -3.267827 -1.076646 0.3193965E+03
29 3.402159 -1.473231 1.593659 0.3191616E+03
30 -3.486107 -1.564468 -1.571664 0.3190012E+03
31 3.452754 1.551344 -1.455782 0.3190344E+03
32 -3.429541 1.491799 1.568326 0.3190057E+03
33 1.432126 -1.472960 3.451482 0.3190694E+03
34 1.550820 1.562783 -3.406114 0.3189247E+03
35 -1.523044 1.553717 3.460661 0.3190392E+03
36 -1.843751 -1.433403 -3.802399 0.3192840E+03
37 -1.634190 -3.681681 -1.242350 0.3188029E+03
38 -1.529944 3.382801 1.525310 0.3189590E+03
39 1.559504 -3.435896 1.608056 0.3190890E+03
40 1.502950 3.409335 -1.467520 0.3189322E+03
41 -0.226813 -3.779854 3.758158 0.3194375E+03
42 3.874782 -0.130230 -3.740479 0.3192499E+03
43 -0.211337 3.744566 -3.701485 0.3193087E+03
44 0.238607 3.789031 3.721118 0.3192872E+03
45 3.832539 -3.727479 -0.170119 0.3193957E+03
46 3.786668 3.759172 0.231782 0.3192921E+03
47 -3.787757 3.678274 -0.217435 0.3192757E+03
48 -3.956101 -3.614412 0.283203 0.3194484E+03
49 -3.861048 0.387630 -3.624020 0.3192529E+03
50 -3.722775 -0.203776 3.838264 0.3194363E+03
51 3.691871 0.208003 3.824928 0.3194256E+03
52 -0.676162 -3.420072 -1.247692 0.4468331E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -0.574829 0.485169 -1.683154 0.9467715E-02 0.3691216E-01 0.1140296E-02 0.7910168E+00 -0.1503620E+01 0.7368615E-02 -0.5509191E-02 0.1859424E-02
54 -2.262374 -1.337396 -1.215649 0.2967620E-01 0.1244754E+00 0.2264572E-01 0.1574745E+01 -0.8392054E+01 0.2891327E-01 -0.2670770E-01 0.2205576E-02
55 -1.669015 0.494785 -0.530360 0.1012110E-01 0.3855863E-01 0.1304630E-02 0.8463255E+00 -0.1569865E+01 0.7786153E-02 -0.5932649E-02 0.1853505E-02
57 0.321005 -1.947915 -0.757967 0.5761503E-02 0.2237326E-01 0.5495757E-03 0.5703091E+00 -0.2254724E+01 0.4260529E-02 -0.2927744E-02 0.1332785E-02
62 -0.542223 -0.586508 1.664946 0.8070694E-02 0.3127683E-01 0.7816903E-03 0.7154435E+00 -0.1445629E+01 0.6145171E-02 -0.4471136E-02 0.1674035E-02
64 -2.910029 -0.308143 -0.288197 0.5939850E-02 0.2490472E-01 0.5390142E-03 0.5390437E+00 -0.1485796E+01 0.4710150E-02 -0.3194121E-02 0.1516029E-02
65 -2.016188 1.990570 2.041001 0.1238515E-01 0.5806490E-01 0.1872569E-02 0.7868070E+00 -0.1099893E+01 0.1158106E-01 -0.8645898E-02 0.2935164E-02
66 -2.921124 0.207135 0.274046 0.6239794E-02 0.2632352E-01 0.7176063E-03 0.5536300E+00 -0.2053601E+01 0.4994483E-02 -0.3408085E-02 0.1586398E-02
76 -2.159701 1.070059 1.398181 0.2652221E-01 0.1038793E+00 0.1435846E-01 0.1564710E+01 -0.3428428E+01 0.2408575E-01 -0.2220168E-01 0.1884069E-02
79 -0.653988 -1.695367 0.486089 0.8831963E-02 0.3334223E-01 0.9597875E-03 0.7799150E+00 -0.1545424E+01 0.6640542E-02 -0.4945527E-02 0.1695015E-02
80 -0.050855 -2.295191 -1.037934 0.5927266E-02 0.2274155E-01 0.6538175E-03 0.5882345E+00 -0.3629782E+01 0.4347648E-02 -0.3009909E-02 0.1337739E-02
81 0.028767 -3.075385 0.061322 0.4714034E-02 0.1847624E-01 0.4113304E-03 0.4942963E+00 -0.3772743E+01 0.3459905E-02 -0.2300749E-02 0.1159156E-02
82 -1.778834 -1.732648 1.788654 0.1188035E-01 0.5863273E-01 0.2296038E-02 0.7269790E+00 -0.1248419E+01 0.1154815E-01 -0.8438125E-02 0.3110029E-02
85 0.549801 0.425966 1.652371 0.7891134E-02 0.3087850E-01 0.7480353E-03 0.6980008E+00 -0.1427398E+01 0.6044468E-02 -0.4369311E-02 0.1675158E-02
86 -0.528654 1.612204 -0.559253 0.8997059E-02 0.3493011E-01 0.9606666E-03 0.7677990E+00 -0.1429476E+01 0.6939156E-02 -0.5145784E-02 0.1793372E-02
88 -1.737894 1.697652 -1.731899 0.1170015E-01 0.5741228E-01 0.2221739E-02 0.7237597E+00 -0.1273260E+01 0.1130008E-01 -0.8247081E-02 0.3052994E-02
90 -1.690638 -0.534777 0.542673 0.9155648E-02 0.3472899E-01 0.1063498E-02 0.7950652E+00 -0.1576945E+01 0.6938658E-02 -0.5195068E-02 0.1743591E-02
94 -1.211745 1.238997 2.190497 0.2555378E-01 0.1010762E+00 0.1462913E-01 0.1511434E+01 -0.6142397E+01 0.2321146E-01 -0.2115386E-01 0.2057600E-02
96 0.188319 2.955704 -0.167357 0.5884282E-02 0.2442033E-01 0.6563083E-03 0.5411912E+00 -0.2411822E+01 0.4620724E-02 -0.3136366E-02 0.1484358E-02
100 -0.264146 -0.531175 -3.162523 0.3231105E-02 0.1279966E-01 0.1373421E-03 0.3801894E+00 -0.1454853E+01 0.2336038E-02 -0.1472162E-02 0.8638757E-03
102 2.170598 -1.447625 1.028304 0.2440511E-01 0.9492336E-01 0.1144019E-01 0.1490647E+01 -0.2833751E+01 0.2171628E-01 -0.1970171E-01 0.2014564E-02
103 1.661511 0.482769 0.528856 0.7283141E-02 0.2826241E-01 0.6266546E-03 0.6672190E+00 -0.1426423E+01 0.5496120E-02 -0.3926636E-02 0.1569484E-02
104 0.152408 -0.184149 2.983335 0.5556624E-02 0.2300274E-01 0.5522602E-03 0.5222180E+00 -0.2050604E+01 0.4334309E-02 -0.2917932E-02 0.1416377E-02
105 -0.191852 2.934677 0.202709 0.5890633E-02 0.2449807E-01 0.6561227E-03 0.5404446E+00 -0.2420880E+01 0.4634673E-02 -0.3144827E-02 0.1489846E-02
107 2.197423 1.028551 -1.415464 0.2488635E-01 0.9511432E-01 0.1159651E-01 0.1536866E+01 -0.2913499E+01 0.2194314E-01 -0.2010769E-01 0.1835444E-02
108 -1.242323 2.147053 1.204824 0.2885034E-01 0.1180478E+00 0.2033435E-01 0.1584188E+01 -0.8049377E+01 0.2746672E-01 -0.2542148E-01 0.2045237E-02
111 2.020217 1.965892 -1.970673 0.1203167E-01 0.5615721E-01 0.1684980E-02 0.7752071E+00 -0.1048045E+01 0.1117343E-01 -0.8307557E-02 0.2865873E-02
115 -0.306715 -1.034815 -2.757088 0.3229691E-02 0.1281187E-01 0.1209574E-03 0.3795498E+00 -0.1307182E+01 0.2337926E-02 -0.1472885E-02 0.8650418E-03
125 1.654649 -0.580767 -0.567984 0.8673967E-02 0.3457743E-01 0.9269083E-03 0.7297656E+00 -0.1414542E+01 0.6814298E-02 -0.4984238E-02 0.1830060E-02
131 0.551799 1.669841 0.456263 0.7501874E-02 0.2939953E-01 0.6535621E-03 0.6738384E+00 -0.1388614E+01 0.5725360E-02 -0.4100838E-02 0.1624522E-02
132 1.389469 -2.241981 1.036392 0.2700888E-01 0.1069932E+00 0.1499538E-01 0.1565914E+01 -0.3177084E+01 0.2481313E-01 -0.2287795E-01 0.1935179E-02
137 0.590288 -1.640333 -1.679675 0.3078622E-02 0.1177134E-01 0.7916726E-04 0.3814003E+00 -0.1123965E+01 0.2148957E-02 -0.1355078E-02 0.7938788E-03
142 1.282338 -1.152419 2.142092 0.2459650E-01 0.9707234E-01 0.1328529E-01 0.1476749E+01 -0.5395504E+01 0.2215170E-01 -0.2003532E-01 0.2116385E-02
143 2.011103 -2.022895 2.049501 0.1166102E-01 0.5400214E-01 0.1705665E-02 0.7651797E+00 -0.1138962E+01 0.1072208E-01 -0.7943623E-02 0.2778456E-02
146 1.361943 1.059252 -2.203856 0.2933910E-01 0.1167089E+00 0.1905423E-01 0.1647862E+01 -0.4475790E+01 0.2746481E-01 -0.2575241E-01 0.1712403E-02
147 1.366950 2.114607 -1.086813 0.2653537E-01 0.1024509E+00 0.1407204E-01 0.1587837E+01 -0.3530774E+01 0.2385329E-01 -0.2209385E-01 0.1759435E-02
148 2.941632 -0.154123 0.197081 0.4788011E-02 0.1958337E-01 0.4154494E-03 0.4786128E+00 -0.2374702E+01 0.3654430E-02 -0.2413018E-02 0.1241412E-02
149 1.727563 1.778680 1.762474 0.1230279E-01 0.6111616E-01 0.2515770E-02 0.7392588E+00 -0.1270764E+01 0.1206855E-01 -0.8858068E-02 0.3210486E-02
152 1.608878 -1.998868 -1.963731 0.6807237E-02 0.3034591E-01 0.9602960E-03 0.5552191E+00 -0.2005341E+01 0.5759678E-02 -0.3932878E-02 0.1826800E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 2.331499 -0.016255 0.044329 0.4146122E-02 0.1702561E-01 0.1369075E-03 0.4330925E+00 -0.3110230E+00 0.3144837E-02 -0.2033272E-02 0.1111565E-02
77 -1.925766 1.898695 1.953875 0.1233703E-01 0.5705064E-01 0.1435939E-02 0.7956167E+00 -0.8555251E+00 0.1139971E-01 -0.8536756E-02 0.2862951E-02
89 -1.135698 -1.118454 1.160416 0.5147441E-02 0.1991114E-01 0.1446279E-03 0.5310916E+00 -0.1575131E+00 0.3759133E-02 -0.2540481E-02 0.1218652E-02
93 -2.296184 -0.022783 0.038989 0.5267632E-02 0.2161123E-01 0.2175796E-03 0.5085019E+00 -0.4247965E+00 0.4059762E-02 -0.2716716E-02 0.1343046E-02
97 -1.121773 1.091775 -1.144393 0.5544935E-02 0.2159753E-01 0.1669382E-03 0.5542467E+00 -0.2188985E+00 0.4098354E-02 -0.2797325E-02 0.1301029E-02
99 0.067618 2.243548 -0.023893 0.4673227E-02 0.1913177E-01 0.1537117E-03 0.4704926E+00 -0.2823809E+00 0.3563685E-02 -0.2344427E-02 0.1219258E-02
106 -0.100374 -2.439925 -0.176638 0.3772788E-02 0.1507656E-01 0.9386421E-04 0.4179090E+00 -0.3119517E+00 0.2775286E-02 -0.1781432E-02 0.9938535E-03
118 -0.262145 -0.625010 -2.791396 0.3103240E-02 0.1233962E-01 0.9601823E-04 0.3686976E+00 -0.3958458E+00 0.2246170E-02 -0.1407434E-02 0.8387355E-03
120 0.045743 -0.091415 2.273279 0.4478710E-02 0.1831651E-01 0.1448884E-03 0.4578171E+00 -0.4265454E+00 0.3402152E-02 -0.2225177E-02 0.1176975E-02
129 0.784394 -1.473109 -1.503746 0.3037099E-02 0.1178665E-01 0.6215285E-04 0.3723811E+00 -0.8466702E+00 0.2147322E-02 -0.1347982E-02 0.7993407E-03
135 1.094033 1.065955 1.050139 0.4477598E-02 0.1750564E-01 0.1148413E-03 0.4788251E+00 -0.2766995E+00 0.3266863E-02 -0.2157315E-02 0.1109548E-02
154 1.912257 -1.929778 1.935308 0.1159162E-01 0.5312179E-01 0.1262124E-02 0.7701598E+00 -0.7839381E+00 0.1055831E-01 -0.7836171E-02 0.2722138E-02
160 1.988436 1.930431 -1.939546 0.1202934E-01 0.5596351E-01 0.1536132E-02 0.7776390E+00 -0.9449207E+00 0.1114056E-01 -0.8290243E-02 0.2850317E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.905170 -2.741258 0.584737 0.9835600E-01 0.3973276E+00 0.4807038E+00 0.3634677E+01 0.1639843E-01 0.1263945E+00 -0.1534571E+00 -0.2706260E-01
59 -3.233934 3.113732 -0.071681 0.2368895E+00 0.8754123E+00 0.3034841E+01 0.7139100E+01 0.7942185E-02 0.4063043E+00 -0.5937556E+00 -0.1874513E+00
60 -1.811215 2.720732 -0.547733 0.1316379E+00 0.5454487E+00 0.9495002E+00 0.4303554E+01 0.9815601E-02 0.1887151E+00 -0.2410681E+00 -0.5235295E-01
61 -3.092109 -1.991494 -0.883569 0.1472813E+00 0.5673907E+00 0.1118019E+01 0.4988578E+01 0.8262010E-01 0.2125015E+00 -0.2831553E+00 -0.7065381E-01
63 -3.004995 -0.933230 -2.091828 0.1214317E+00 0.4657760E+00 0.7455980E+00 0.4405443E+01 0.2975182E-01 0.1631272E+00 -0.2098105E+00 -0.4668323E-01
67 -2.924974 0.013916 0.063392 0.6349984E-02 0.2543356E-01 0.9643360E-03 0.5899661E+00 0.1105263E+01 0.4864132E-02 -0.3369874E-02 0.1494257E-02
68 -2.750943 -0.525665 1.868761 0.1073870E+00 0.4398499E+00 0.5928148E+00 0.3800973E+01 0.7336187E-02 0.1429690E+00 -0.1759756E+00 -0.3300656E-01
69 -1.699737 0.535554 1.778882 0.4117032E-01 0.1696005E+00 0.6728108E-01 0.1994465E+01 0.1091232E-01 0.4236101E-01 -0.4232189E-01 0.3911092E-04
70 -3.235763 0.102564 -3.199777 0.2325502E+00 0.8650285E+00 0.2938460E+01 0.7005580E+01 0.2273079E-01 0.3966725E+00 -0.5770879E+00 -0.1804154E+00
71 -3.152580 -0.045229 3.289203 0.2299025E+00 0.8298670E+00 0.2797419E+01 0.7164361E+01 0.2971378E-02 0.3860389E+00 -0.5646111E+00 -0.1785722E+00
72 -2.742998 0.474382 -1.846763 0.8084482E-01 0.3428057E+00 0.3303615E+00 0.3038451E+01 0.4485204E-02 0.1005342E+00 -0.1153670E+00 -0.1483278E-01
73 -2.969895 0.847791 2.069126 0.1247525E+00 0.4884536E+00 0.7831138E+00 0.4394119E+01 0.5021469E-01 0.1708390E+00 -0.2195647E+00 -0.4872566E-01
74 -3.015200 1.932476 0.881085 0.1414324E+00 0.5480303E+00 0.1043361E+01 0.4827512E+01 0.3739692E-01 0.2015727E+00 -0.2661378E+00 -0.6456510E-01
75 -2.785046 1.729218 -0.536835 0.1872445E+00 0.7706444E+00 0.2008721E+01 0.5479919E+01 0.1591552E-01 0.3044019E+00 -0.4161428E+00 -0.1117408E+00
78 -2.109620 -3.101087 -0.693543 0.1328599E+00 0.4868002E+00 0.8649713E+00 0.4896876E+01 0.1269547E+00 0.1804584E+00 -0.2392167E+00 -0.5875832E-01
83 -1.850336 -1.725235 -0.563558 0.4663293E-01 0.1898478E+00 0.8945481E-01 0.2192950E+01 0.2093358E-01 0.4898826E-01 -0.5051455E-01 -0.1526298E-02
84 0.079492 -2.170854 -0.998373 0.5952506E-02 0.2280554E-01 0.7787494E-03 0.5907529E+00 0.2886036E+01 0.4362275E-02 -0.3023165E-02 0.1339110E-02
87 -2.013060 2.928102 0.852674 0.1230696E+00 0.4897068E+00 0.7814895E+00 0.4284778E+01 0.2257658E-01 0.1690463E+00 -0.2156660E+00 -0.4661964E-01
91 -1.794520 -0.545121 2.843135 0.1537017E+00 0.6401641E+00 0.1306954E+01 0.4747367E+01 0.3873834E-01 0.2333229E+00 -0.3066048E+00 -0.7328190E-01
92 -1.773215 0.492654 -2.848260 0.1348584E+00 0.5601487E+00 0.1007182E+01 0.4362879E+01 0.1376769E-01 0.1951857E+00 -0.2503342E+00 -0.5514848E-01
95 -1.971512 0.887402 3.064392 0.1506755E+00 0.5854576E+00 0.1180536E+01 0.5021755E+01 0.6875047E-01 0.2200773E+00 -0.2937902E+00 -0.7371290E-01
98 -1.733929 1.669741 0.524059 0.4970547E-01 0.1991874E+00 0.9927780E-01 0.2324653E+01 0.1780803E-01 0.5249131E-01 -0.5518576E-01 -0.2694453E-02
101 -1.752149 -0.613225 -1.835320 0.5532695E-01 0.2221829E+00 0.1311444E+00 0.2491517E+01 0.1569137E-01 0.6009599E-01 -0.6464627E-01 -0.4550276E-02
109 -0.835897 2.026212 2.990887 0.1162865E+00 0.4603415E+00 0.6892209E+00 0.4147139E+01 0.2192870E-01 0.1562694E+00 -0.1974535E+00 -0.4118406E-01
110 -0.003968 2.945718 0.020441 0.5954431E-02 0.2387505E-01 0.8165035E-03 0.5645936E+00 0.2211015E+01 0.4540829E-02 -0.3112896E-02 0.1427933E-02
112 -0.846056 2.988993 1.971732 0.1467979E+00 0.5755120E+00 0.1136020E+01 0.4891313E+01 0.3885248E-01 0.2132107E+00 -0.2825434E+00 -0.6933272E-01
113 -0.561933 -1.839980 2.775506 0.1051947E+00 0.4312409E+00 0.5676931E+00 0.3745843E+01 0.8990162E-02 0.1391802E+00 -0.1705501E+00 -0.3136996E-01
114 -0.237472 -1.268829 -3.497361 0.4461723E-02 0.1723744E-01 0.5384360E-03 0.4834054E+00 0.1843398E+00 0.3220101E-02 -0.2130842E-02 0.1089258E-02
116 -0.561526 -0.540091 -0.547043 0.1888800E+00 0.5076550E+00 0.1363836E+01 0.8440230E+01 0.2439533E-01 0.2631394E+00 -0.3993650E+00 -0.1362256E+00
117 0.426429 0.385982 -0.532923 0.1771007E+00 0.4615744E+00 0.1167810E+01 0.8338195E+01 0.3043916E-02 0.2372914E+00 -0.3591893E+00 -0.1218978E+00
119 -0.497507 0.414026 0.427184 0.1766880E+00 0.4583274E+00 0.1152389E+01 0.8364679E+01 0.6251466E-02 0.2361280E+00 -0.3576741E+00 -0.1215461E+00
121 -0.502813 1.731797 1.698735 0.4571516E-01 0.1829712E+00 0.8140392E-01 0.2201223E+01 0.3864649E-01 0.4727689E-01 -0.4881098E-01 -0.1534084E-02
122 -0.551817 1.777476 -2.757860 0.1419420E+00 0.6038092E+00 0.1138726E+01 0.4407897E+01 0.1426579E-01 0.2115319E+00 -0.2721115E+00 -0.6057961E-01
123 -0.070628 -3.242003 3.175523 0.2289969E+00 0.8350915E+00 0.2795988E+01 0.7072859E+01 0.3909264E-02 0.3852854E+00 -0.5617980E+00 -0.1765125E+00
124 -0.589392 -2.801389 1.821365 0.1563988E+00 0.6479578E+00 0.1351400E+01 0.4828241E+01 0.4159540E-01 0.2383470E+00 -0.3147045E+00 -0.7635753E-01
126 -0.553617 2.749542 -1.765878 0.1450669E+00 0.6070122E+00 0.1173906E+01 0.4546698E+01 0.1014497E-01 0.2161646E+00 -0.2805761E+00 -0.6441153E-01
127 0.098249 3.233048 3.160334 0.2391025E+00 0.8764658E+00 0.3080080E+01 0.7241887E+01 0.3906619E-02 0.4105471E+00 -0.6019777E+00 -0.1914306E+00
128 -0.060397 3.181267 -3.153300 0.2413371E+00 0.8931360E+00 0.3165638E+01 0.7217757E+01 0.1558704E-02 0.4174576E+00 -0.6116312E+00 -0.1941736E+00
130 0.413841 -0.558347 0.396609 0.1826914E+00 0.4840552E+00 0.1268939E+01 0.8373656E+01 0.4779386E-02 0.2495639E+00 -0.3781139E+00 -0.1285501E+00
133 0.000989 -3.376305 -1.174465 0.2388257E-01 0.8097577E-01 0.2380720E-01 0.1685492E+01 0.1201014E-01 0.1918279E-01 -0.1812165E-01 0.1061148E-02
134 1.700733 0.441132 -1.806061 0.4521496E-01 0.1779650E+00 0.7858087E-01 0.2222024E+01 0.2312710E-01 0.4613761E-01 -0.4778396E-01 -0.1646357E-02
136 0.528487 1.670869 -1.732328 0.5197888E-01 0.2088242E+00 0.1106540E+00 0.2388969E+01 0.1330756E-01 0.5559047E-01 -0.5897489E-01 -0.3384421E-02
138 0.803454 -2.005654 2.984778 0.1190330E+00 0.4595318E+00 0.7003375E+00 0.4319268E+01 0.3793863E-01 0.1592903E+00 -0.2036977E+00 -0.4440739E-01
139 0.509406 -1.808855 1.672425 0.4515645E-01 0.1871690E+00 0.8446177E-01 0.2108203E+01 0.1146398E-01 0.4763608E-01 -0.4847992E-01 -0.8438432E-03
140 0.583353 2.815023 1.771369 0.1636450E+00 0.6801076E+00 0.1527271E+01 0.4960669E+01 0.2018794E-01 0.2539258E+00 -0.3378247E+00 -0.8389891E-01
141 0.853768 2.973500 -1.944457 0.1403186E+00 0.5509665E+00 0.1031230E+01 0.4738926E+01 0.4358471E-01 0.2006190E+00 -0.2634963E+00 -0.6287736E-01
144 0.876496 -3.036143 2.019219 0.1538848E+00 0.5957303E+00 0.1231145E+01 0.5111597E+01 0.8076495E-01 0.2261689E+00 -0.3034053E+00 -0.7723635E-01
145 1.945684 -0.855671 3.019313 0.1399533E+00 0.5404225E+00 0.1002804E+01 0.4810443E+01 0.5197728E-01 0.1983901E+00 -0.2616745E+00 -0.6328444E-01
150 0.877803 1.997105 -2.968512 0.1421805E+00 0.5631710E+00 0.1066605E+01 0.4739213E+01 0.5775465E-01 0.2050696E+00 -0.2693465E+00 -0.6427688E-01
151 1.379812 -2.153416 -2.117911 0.7025473E-02 0.2873164E-01 0.1381332E-02 0.6180808E+00 0.6415321E+00 0.5528544E-02 -0.3874177E-02 0.1654367E-02
153 1.685928 -1.802862 0.426251 0.4534982E-01 0.1831928E+00 0.8392665E-01 0.2169355E+01 0.1515439E-01 0.4709089E-01 -0.4838358E-01 -0.1292693E-02
155 1.834509 2.783890 0.545478 0.1159205E+00 0.4889128E+00 0.7290640E+00 0.3884327E+01 0.1468528E-01 0.1606145E+00 -0.1990008E+00 -0.3838631E-01
156 1.712537 -0.605238 1.707600 0.3594288E-01 0.1479517E+00 0.4843445E-01 0.1823258E+01 0.3738200E-01 0.3589837E-01 -0.3480881E-01 0.1089555E-02
157 1.998779 -3.022957 0.832478 0.1019041E+00 0.3864944E+00 0.4941613E+00 0.3963902E+01 0.2606796E-01 0.1282501E+00 -0.1598767E+00 -0.3162655E-01
158 1.825507 -2.960619 -0.583074 0.2152289E+00 0.8238786E+00 0.2533505E+01 0.6465232E+01 0.2553241E-01 0.3592534E+00 -0.5125371E+00 -0.1532837E+00
159 1.756637 1.675567 -0.569504 0.3844942E-01 0.1509522E+00 0.5201059E-01 0.1999509E+01 0.2878224E-01 0.3773496E-01 -0.3773187E-01 0.3087682E-05
161 2.012996 2.974172 -0.836326 0.1371567E+00 0.5362327E+00 0.9801212E+00 0.4687648E+01 0.2726935E-01 0.1941084E+00 -0.2541585E+00 -0.6005019E-01
162 1.884907 -0.626135 -2.994311 0.2364939E+00 0.9036211E+00 0.3109831E+01 0.6896996E+01 0.1392658E-01 0.4102815E+00 -0.5946577E+00 -0.1843762E+00
163 2.769805 -0.608765 -1.853359 0.1301531E+00 0.5303911E+00 0.9134970E+00 0.4342846E+01 0.1105834E-01 0.1843738E+00 -0.2361498E+00 -0.5177603E-01
164 2.760159 0.550331 1.852011 0.1195491E+00 0.5014068E+00 0.7665836E+00 0.3987190E+01 0.1318477E-01 0.1668680E+00 -0.2083843E+00 -0.4151628E-01
165 2.796182 1.808478 0.585815 0.1492157E+00 0.6223828E+00 0.1250335E+01 0.4647788E+01 0.1564600E-01 0.2242598E+00 -0.2929238E+00 -0.6866407E-01
166 2.986544 0.816224 -2.014325 0.8026836E-01 0.3223307E+00 0.3036980E+00 0.3193147E+01 0.1223344E-02 0.9660715E-01 -0.1126316E+00 -0.1602449E-01
167 2.763586 -1.837823 -0.625325 0.1390748E+00 0.5688850E+00 0.1040908E+01 0.4522056E+01 0.1153367E-01 0.2020029E+00 -0.2617845E+00 -0.5978165E-01
168 2.953478 -2.007454 0.818506 0.7583392E-01 0.3005968E+00 0.2652463E+00 0.3114593E+01 0.4335997E-02 0.8910934E-01 -0.1030695E+00 -0.1396013E-01
169 2.985825 -0.860666 2.042797 0.1733556E+00 0.6685990E+00 0.1595238E+01 0.5554913E+01 0.6371506E-01 0.2661836E+00 -0.3652174E+00 -0.9903381E-01
170 3.159159 0.032921 3.243223 0.2289798E+00 0.8201736E+00 0.2756856E+01 0.7200611E+01 0.3999259E-02 0.3827686E+00 -0.5604937E+00 -0.1777252E+00
171 3.244030 -0.068119 -3.241891 0.2333951E+00 0.8579263E+00 0.2933158E+01 0.7106397E+01 0.1836731E-01 0.3970196E+00 -0.5795576E+00 -0.1825380E+00
172 3.211139 -3.208574 -0.102772 0.2235682E+00 0.8180646E+00 0.2660514E+01 0.6937063E+01 0.1340520E-01 0.3728010E+00 -0.5410858E+00 -0.1682848E+00
173 -3.368713 -3.091962 0.101428 0.2302656E+00 0.8474449E+00 0.2852057E+01 0.7034231E+01 0.1758303E-02 0.3896210E+00 -0.5673807E+00 -0.1777597E+00
174 -2.840970 -1.769076 0.571568 0.1499093E+00 0.6233055E+00 0.1235361E+01 0.4676921E+01 0.3156524E-01 0.2253489E+00 -0.2948714E+00 -0.6952249E-01
175 -0.891123 -3.476638 -1.245166 0.3235744E+00 -0.1682990E+01 0.5872897E+01 -0.6244370E+01 0.3789242E-02 0.1573855E+00 -0.7355185E+00 -0.5781330E+00
176 1.990451 0.832606 -3.034554 0.1322900E+00 0.5072525E+00 0.8950352E+00 0.4665886E+01 0.2879428E-01 0.1831580E+00 -0.2395029E+00 -0.5634489E-01
177 3.050928 1.990575 -0.840270 0.1849783E+00 0.7203586E+00 0.1868534E+01 0.5744679E+01 0.5056877E-01 0.2924860E+00 -0.4048823E+00 -0.1123963E+00
178 3.249960 3.188411 0.066708 0.2403998E+00 0.8713637E+00 0.3090215E+01 0.7350280E+01 0.3278867E-02 0.4120926E+00 -0.6063442E+00 -0.1942517E+00
179 -2.144354 -0.881065 -3.295167 0.2323201E+00 0.8982464E+00 0.3010856E+01 0.6735384E+01 0.1747181E-01 0.4017925E+00 -0.5790234E+00 -0.1772309E+00
180 0.552033 1.819182 2.749457 0.1587311E+00 0.6583101E+00 0.1420327E+01 0.4871016E+01 0.1569172E-01 0.2433283E+00 -0.3220791E+00 -0.7875079E-01
181 1.776932 0.532905 2.778571 0.1087760E+00 0.4537257E+00 0.6184073E+00 0.3764507E+01 0.1007920E-01 0.1467898E+00 -0.1801483E+00 -0.3335842E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 139 1 13 2.391098 2.392940 27
2 113 1 24 2.033632 2.034138 26
3 124 1 26 1.872577 1.873369 24
4 138 1 33 1.994698 1.995558 26
5 144 1 39 1.890664 1.891319 26
6 123 1 41 1.734218 1.734237 22
7 130 2 13 1.707076 1.707090 23
8 116 2 14 1.691587 1.691656 24
9 117 2 15 1.720520 1.720536 22
10 119 2 16 1.721331 1.721340 20
11 136 3 15 2.355458 2.357071 27
12 122 3 23 1.932331 1.932742 25
13 126 3 25 1.926555 1.927053 24
14 150 3 34 1.944867 1.945527 27
15 141 3 40 1.950300 1.950928 26
16 128 3 43 1.741166 1.741174 23
17 121 4 16 2.404005 2.405949 27
18 180 4 22 1.893094 1.893554 25
19 140 4 27 1.879717 1.880077 26
20 109 4 35 2.024800 2.025306 27
21 112 4 38 1.934468 1.935073 27
22 127 4 44 1.744878 1.744884 23
23 153 5 13 2.390896 2.392750 29
24 167 5 18 1.919453 1.920026 25
25 158 5 28 1.757385 1.757534 24
26 168 5 29 2.179430 2.180239 25
27 157 5 39 2.059316 2.060012 27
28 172 5 45 1.743942 1.743973 23
29 159 6 15 2.481288 2.482843 32
30 165 6 20 1.914543 1.915038 27
31 155 6 27 2.014724 2.015105 28
32 177 6 31 1.843012 1.843378 23
33 161 6 40 1.959401 1.960002 27
34 178 6 46 1.743011 1.743022 23
35 98 7 16 2.373709 2.375206 30
36 75 7 19 1.829813 1.830110 23
37 60 7 25 1.965201 1.965539 26
38 74 7 32 1.948817 1.949383 26
39 87 7 38 2.003970 2.004547 30
40 59 7 47 1.748365 1.748380 24
41 83 8 14 2.378971 2.381196 30
42 174 8 17 1.888723 1.889535 25
43 58 8 26 2.061287 2.061826 27
44 61 8 30 1.907152 1.907911 26
45 78 8 37 1.959169 1.960704 26
46 173 8 48 1.731700 1.731730 22
47 101 9 14 2.320766 2.323045 30
48 72 9 19 2.161186 2.161534 28
49 92 9 23 1.952675 1.953078 27
50 63 9 30 2.008076 2.008726 26
51 179 9 36 1.755069 1.755083 21
52 70 9 49 1.755575 1.755597 24
53 69 10 16 2.431965 2.433480 31
54 68 10 17 2.025306 2.025851 26
55 91 10 24 1.879390 1.880099 27
56 73 10 32 1.974992 1.975865 29
57 95 10 35 1.898063 1.898707 30
58 71 10 50 1.732956 1.732979 25
59 156 11 13 2.487122 2.488746 32
60 164 11 20 1.978123 1.978740 27
61 181 11 22 2.018523 2.019195 25
62 169 11 29 1.844060 1.844576 22
63 145 11 33 1.928447 1.929156 26
64 170 11 51 1.734749 1.734770 22
65 134 12 15 2.411360 2.412885 27
66 163 12 18 1.969634 1.970039 27
67 162 12 21 1.749417 1.749442 24
68 166 12 31 2.176426 2.176947 25
69 176 12 34 1.974960 1.975537 24
70 171 12 42 1.754167 1.754195 23
71 84 14 28 3.226148 3.231204 35
72 67 17 19 3.171905 3.178151 35
73 151 21 28 3.052489 3.064972 33
74 114 21 36 3.257420 3.260733 35
75 110 25 27 3.214517 3.219009 35
76 133 28 52 1.938165 1.941141 25
77 175 37 52 0.993120 0.993242 21

Timing

Factor
Cpu 227573.26
System 414.65
Elapsed 229185.30


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