GENERAL INFO

Title: /AsTaW As01Ta06W06O40-0H-iso-263453760
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114716
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40Ta6W6
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 1.49
System 0.06
Elapsed 5.57

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.08
Elapsed 3.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.09
Elapsed 3.96

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -384.6492 eV
Kinetic Energy 431.6482 eV
Coulomb (Steric+OrbInt) Energy 0.2952 eV
XC Energy -438.7664 eV
Solvation -95.0472 eV
Total Bonding Energy -486.5195 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063104
Orthogonalized Fragments: 0.00051461958948
SCF: 0.00033583267702

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
-13.09790029 -0.49609570 3.96635673 13.69427212

Quadrupole moment

XX YY ZZ XY XZ YZ
10.25827908 -15.96093800 2.11095571 0.76343790 15.58087647 -11.02171698

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.610837 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.760 42.019 235.003 326.781
Internal Energy (kcal.mol-1): 0.889 0.889 121.588 123.366
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 225.961 231.922
G (kJ.mol-1 // kcal.mol-1) -46831 // -11192.9

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.149927 -2.588052 2.600553
Ta -0.072897 -2.574453 -2.580632
Ta 0.170540 2.612598 -2.602529
Ta 2.636071 2.591237 -0.140577
Ta 2.608448 -0.120353 2.592377
Ta 2.605876 0.130912 -2.624186
W -0.071340 2.556155 2.557510
W 2.591640 -2.578315 0.096250
W -2.554641 2.559274 0.094450
W -2.562106 -2.583006 -0.110168
W -2.549834 -0.106916 -2.574367
W -2.563148 0.093028 2.560041
O 0.993729 -0.988614 0.978604
O -0.976488 -0.981407 -0.985462
O 0.995142 0.992906 -1.003153
O -0.959596 0.980497 0.982613
O -3.040238 -1.128197 1.148804
O 3.041843 -1.216430 -1.141355
O -3.040127 1.133538 -1.122354
O 3.034922 1.212749 1.218620
O 1.193167 -1.206678 -3.099975
O 1.113313 1.211267 3.109734
O -1.227550 1.145199 -3.025957
O -1.225640 -1.144207 3.052922
O -1.227897 3.037056 -1.143418
O -1.232475 -3.025242 1.151511
O 1.102922 3.078267 1.211203
O 1.185489 -3.089840 -1.128393
O 3.471063 -1.584653 1.516987
O -3.447193 -1.492182 -1.483220
O 3.527229 1.552020 -1.548275
O -3.439831 1.501159 1.506528
O 1.518089 -1.533956 3.520025
O 1.540601 1.548199 -3.537173
O -1.568709 1.523954 3.410918
O -1.609811 -1.516906 -3.447683
O -1.610501 -3.460422 -1.490185
O -1.573699 3.412399 1.527850
O 1.556380 -3.475953 1.498627
O 1.519343 3.534432 -1.528364
O -0.222978 -3.861484 3.811362
O 0.178051 -3.859870 -3.810460
O -0.248360 3.848275 -3.839706
O 0.144754 3.793583 3.784421
O 3.808981 -3.802705 -0.230868
O 3.850558 3.865930 0.234581
O -3.809755 3.748041 -0.205538
O -3.837376 -3.738382 0.236135
O -3.824277 0.227193 -3.734083
O -3.812710 -0.203187 3.755183
O 3.861196 0.201268 3.840635
O 3.877142 -0.232211 -3.843524
As 0.032664 0.001884 -0.016737

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,+3 12
3,-1 78

CP type: (3,-3) Atom

CP # x y z rho
1 0.149927 -2.588052 2.600553 0.3882646E+07
2 -0.072897 -2.574453 -2.580632 0.3882646E+07
3 0.170540 2.612598 -2.602529 0.3882647E+07
4 2.636071 2.591237 -0.140577 0.3882647E+07
5 2.608448 -0.120353 2.592377 0.3882646E+07
6 2.605876 0.130912 -2.624186 0.3882647E+07
7 -0.071340 2.556155 2.557510 0.4361415E+07
8 2.591640 -2.578315 0.096250 0.4361415E+07
9 -2.554641 2.559274 0.094450 0.4361414E+07
10 -2.562106 -2.583006 -0.110168 0.4361415E+07
11 -2.549834 -0.106916 -2.574367 0.4361415E+07
12 -2.563148 0.093028 2.560041 0.4361415E+07
13 0.993729 -0.988614 0.978604 0.3190150E+03
14 -0.976488 -0.981407 -0.985462 0.3190130E+03
15 0.995142 0.992906 -1.003153 0.3190070E+03
16 -0.959596 0.980497 0.982613 0.3190252E+03
17 -3.040238 -1.128197 1.148804 0.3188601E+03
18 3.041843 -1.216430 -1.141355 0.3188573E+03
19 -3.040127 1.133538 -1.122354 0.3188571E+03
20 3.034922 1.212749 1.218620 0.3188143E+03
21 1.193167 -1.206678 -3.099975 0.3188220E+03
22 1.113313 1.211267 3.109734 0.3188726E+03
23 -1.227550 1.145199 -3.025957 0.3188766E+03
24 -1.225640 -1.144207 3.052922 0.3188645E+03
25 -1.227897 3.037056 -1.143418 0.3188776E+03
26 -1.232475 -3.025242 1.151511 0.3188670E+03
27 1.102922 3.078267 1.211203 0.3188973E+03
28 1.185489 -3.089840 -1.128393 0.3188344E+03
29 3.471063 -1.584653 1.516987 0.3188819E+03
30 -3.447193 -1.492182 -1.483220 0.3189207E+03
31 3.527229 1.552020 -1.548275 0.3188489E+03
32 -3.439831 1.501159 1.506528 0.3189249E+03
33 1.518089 -1.533956 3.520025 0.3188641E+03
34 1.540601 1.548199 -3.537173 0.3188484E+03
35 -1.568709 1.523954 3.410918 0.3189242E+03
36 -1.609811 -1.516906 -3.447683 0.3189090E+03
37 -1.610501 -3.460422 -1.490185 0.3189253E+03
38 -1.573699 3.412399 1.527850 0.3189235E+03
39 1.556380 -3.475953 1.498627 0.3188848E+03
40 1.519343 3.534432 -1.528364 0.3188556E+03
41 -0.222978 -3.861484 3.811362 0.3191022E+03
42 0.178051 -3.859870 -3.810460 0.3191014E+03
43 -0.248360 3.848275 -3.839706 0.3190957E+03
44 0.144754 3.793583 3.784421 0.3192279E+03
45 3.808981 -3.802705 -0.230868 0.3192162E+03
46 3.850558 3.865930 0.234581 0.3190859E+03
47 -3.809755 3.748041 -0.205538 0.3192333E+03
48 -3.837376 -3.738382 0.236135 0.3192284E+03
49 -3.824277 0.227193 -3.734083 0.3192303E+03
50 -3.812710 -0.203187 3.755183 0.3192339E+03
51 3.861196 0.201268 3.840635 0.3190962E+03
52 3.877142 -0.232211 -3.843524 0.3190902E+03
53 0.032664 0.001884 -0.016737 0.4276085E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.175162 1.222070 1.224581 0.2723563E-01 0.1100339E+00 0.1759957E-01 0.1544007E+01 -0.7362307E+01 0.2541785E-01 -0.2332724E-01 0.2090611E-02
59 -0.522304 -0.560997 1.692925 0.7908140E-02 0.3030484E-01 0.7279872E-03 0.7137701E+00 -0.1438248E+01 0.5952086E-02 -0.4327961E-02 0.1624125E-02
60 -2.997253 -0.204304 -0.192968 0.5960675E-02 0.2482789E-01 0.6427595E-03 0.5438750E+00 -0.2063895E+01 0.4700617E-02 -0.3194263E-02 0.1506354E-02
61 -2.052163 2.021979 2.023382 0.1247002E-01 0.5962942E-01 0.2001798E-02 0.7749341E+00 -0.1113244E+01 0.1186361E-01 -0.8819858E-02 0.3043749E-02
62 -1.051848 -1.436370 -2.197180 0.2571759E-01 0.9820282E-01 0.1178098E-01 0.1572315E+01 -0.2503885E+01 0.2280071E-01 -0.2105072E-01 0.1749994E-02
63 -2.986319 0.189170 0.198375 0.6027464E-02 0.2505761E-01 0.6945254E-03 0.5489901E+00 -0.2489187E+01 0.4749451E-02 -0.3234499E-02 0.1514952E-02
68 -0.531752 -1.683606 0.552749 0.8091263E-02 0.3108912E-01 0.7770890E-03 0.7228230E+00 -0.1454521E+01 0.6117850E-02 -0.4463420E-02 0.1654429E-02
71 -0.529329 0.561360 -1.687295 0.8304392E-02 0.3182171E-01 0.8268263E-03 0.7374560E+00 -0.1472675E+01 0.6281414E-02 -0.4607401E-02 0.1674013E-02
72 0.137051 0.137534 -2.981846 0.4733796E-02 0.1816827E-01 0.3661678E-03 0.5061921E+00 -0.2642298E+01 0.3411239E-02 -0.2280409E-02 0.1130830E-02
74 -1.788433 1.762740 -1.757928 0.1191524E-01 0.5837075E-01 0.2281687E-02 0.7338195E+00 -0.1265401E+01 0.1151319E-01 -0.8433695E-02 0.3079496E-02
77 -2.185131 -1.237835 -1.205433 0.2775992E-01 0.1135133E+00 0.1882761E-01 0.1545005E+01 -0.8541523E+01 0.2622633E-01 -0.2407434E-01 0.2151998E-02
79 0.574923 -0.555548 -1.710332 0.7958398E-02 0.2930220E-01 0.6986183E-03 0.7460289E+00 -0.1468217E+01 0.5794546E-02 -0.4263541E-02 0.1531005E-02
80 2.227615 1.157013 -1.356002 0.2468942E-01 0.9222958E-01 0.1249905E-01 0.1564087E+01 -0.8482895E+01 0.2138223E-01 -0.1970706E-01 0.1675169E-02
81 -1.669116 0.528502 -0.523008 0.8465013E-02 0.3301402E-01 0.8602305E-03 0.7338842E+00 -0.1433217E+01 0.6511855E-02 -0.4770207E-02 0.1741649E-02
85 -1.182980 1.284826 2.177577 0.2803400E-01 0.1143285E+00 0.1907849E-01 0.1559314E+01 -0.7932608E+01 0.2648284E-01 -0.2438355E-01 0.2099290E-02
87 -2.017489 -2.016142 -2.003525 0.1190384E-01 0.5406905E-01 0.1566408E-02 0.7909384E+00 -0.1059310E+01 0.1079340E-01 -0.8069528E-02 0.2723867E-02
88 -1.790106 -1.758467 1.775209 0.1194389E-01 0.5844315E-01 0.2280869E-02 0.7358493E+00 -0.1260563E+01 0.1153242E-01 -0.8454042E-02 0.3078373E-02
90 -1.674037 -0.524358 0.523003 0.8266121E-02 0.3231152E-01 0.8196030E-03 0.7207069E+00 -0.1427604E+01 0.6355551E-02 -0.4633222E-02 0.1722330E-02
91 -1.171010 2.178017 1.300858 0.2792105E-01 0.1129650E+00 0.1844617E-01 0.1567553E+01 -0.6684802E+01 0.2620577E-01 -0.2417030E-01 0.2035474E-02
97 -0.527998 1.687061 -0.566700 0.8142554E-02 0.3114930E-01 0.7871776E-03 0.7290645E+00 -0.1464786E+01 0.6137793E-02 -0.4488262E-02 0.1649531E-02
100 -0.130118 -2.976540 -0.101606 0.5095575E-02 0.2000436E-01 0.4971804E-03 0.5197691E+00 -0.8173798E+01 0.3767295E-02 -0.2533501E-02 0.1233795E-02
101 -1.053503 -2.202862 -1.430639 0.2517726E-01 0.9537031E-01 0.1107149E-01 0.1562719E+01 -0.2477628E+01 0.2210492E-01 -0.2036727E-01 0.1737653E-02
102 0.545327 -1.700195 -0.555184 0.8207133E-02 0.3104947E-01 0.7727864E-03 0.7411023E+00 -0.1450447E+01 0.6133695E-02 -0.4505025E-02 0.1628671E-02
103 2.204147 -1.077114 1.416316 0.2560570E-01 0.9847404E-01 0.1246138E-01 0.1556631E+01 -0.2970400E+01 0.2279933E-01 -0.2098015E-01 0.1819179E-02
105 0.578192 1.704602 0.512728 0.8081925E-02 0.3084621E-01 0.7719869E-03 0.7271144E+00 -0.1464324E+01 0.6075565E-02 -0.4439578E-02 0.1635987E-02
106 0.161722 3.004138 -0.181953 0.4973536E-02 0.1945537E-01 0.3897953E-03 0.5132737E+00 -0.2011337E+01 0.3658643E-02 -0.2453442E-02 0.1205201E-02
108 1.775928 -1.803765 -1.785441 0.1143040E-01 0.5355651E-01 0.1912673E-02 0.7462822E+00 -0.1256399E+01 0.1059143E-01 -0.7793732E-02 0.2797698E-02
109 0.578810 0.522901 1.713958 0.7828554E-02 0.2974866E-01 0.6998534E-03 0.7149599E+00 -0.1434788E+01 0.5844322E-02 -0.4251480E-02 0.1592842E-02
111 1.689316 -0.537580 -0.575699 0.8392909E-02 0.3179288E-01 0.8456197E-03 0.7512840E+00 -0.1502697E+01 0.6294042E-02 -0.4639864E-02 0.1654178E-02
113 0.146425 -0.163213 3.020196 0.4988151E-02 0.1945931E-01 0.4071903E-03 0.5156858E+00 -0.2259814E+01 0.3661338E-02 -0.2457850E-02 0.1203489E-02
135 0.125995 -2.986555 0.167228 0.5059259E-02 0.1997754E-01 0.4531206E-03 0.5142994E+00 -0.2915482E+01 0.3757691E-02 -0.2520998E-02 0.1236693E-02
140 1.360721 -1.123608 2.213976 0.2476475E-01 0.9170996E-01 0.1198484E-01 0.1580957E+01 -0.5343669E+01 0.2132622E-01 -0.1972495E-01 0.1601268E-02
146 1.745475 1.800033 1.812078 0.1145147E-01 0.5400774E-01 0.1968783E-02 0.7423226E+00 -0.1275257E+01 0.1067176E-01 -0.7841576E-02 0.2830180E-02
149 1.684013 0.571959 0.553606 0.8203678E-02 0.3037276E-01 0.7728970E-03 0.7570826E+00 -0.1505004E+01 0.6020238E-02 -0.4447287E-02 0.1572951E-02
150 1.360487 1.145296 -2.234544 0.2481105E-01 0.9246755E-01 0.1227895E-01 0.1572893E+01 -0.6057660E+01 0.2147132E-01 -0.1982576E-01 0.1645566E-02
152 1.098214 -2.200417 1.385375 0.2600978E-01 0.1003955E+00 0.1349518E-01 0.1567208E+01 -0.3558445E+01 0.2328845E-01 -0.2147802E-01 0.1810432E-02
153 1.389563 2.223806 -1.110957 0.2475377E-01 0.9171368E-01 0.1163138E-01 0.1579725E+01 -0.4262240E+01 0.2132238E-01 -0.1971634E-01 0.1606041E-02
158 2.957816 0.126174 -0.107010 0.4684703E-02 0.1794197E-01 0.3710846E-03 0.5037477E+00 -0.3377811E+01 0.3366922E-02 -0.2248350E-02 0.1118572E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 1.121266 1.132423 1.145713 0.4850879E-02 0.1803506E-01 0.1206954E-03 0.5311244E+00 -0.3172180E+00 0.3404963E-02 -0.2301160E-02 0.1103803E-02
57 -1.101682 1.129531 -1.123559 0.4925287E-02 0.1894921E-01 0.1310940E-03 0.5184912E+00 -0.1677982E+00 0.3567576E-02 -0.2397850E-02 0.1169726E-02
82 0.027912 0.009335 -2.390925 0.4183724E-02 0.1651768E-01 0.1302271E-03 0.4531784E+00 -0.3088201E+00 0.3064841E-02 -0.2000261E-02 0.1064579E-02
83 2.390790 0.027371 -0.008249 0.4177681E-02 0.1653811E-01 0.1342100E-03 0.4515293E+00 -0.2727810E+00 0.3067496E-02 -0.2000463E-02 0.1067033E-02
84 -2.272759 -0.005290 0.005780 0.4729943E-02 0.1946920E-01 0.1603260E-03 0.4717279E+00 -0.3304702E+00 0.3627540E-02 -0.2387780E-02 0.1239760E-02
86 1.128152 -1.135138 -1.154379 0.4926224E-02 0.1821404E-01 0.1214918E-03 0.5395897E+00 -0.1524528E+00 0.3445178E-02 -0.2336846E-02 0.1108332E-02
89 -1.971050 -1.975011 -1.962702 0.1189882E-01 0.5379460E-01 0.1386609E-02 0.7944154E+00 -0.9288047E+00 0.1074640E-01 -0.8044154E-02 0.2702247E-02
94 -1.099078 -1.113825 1.125540 0.4792904E-02 0.1844427E-01 0.1242865E-03 0.5090373E+00 -0.1398148E+00 0.3465246E-02 -0.2319424E-02 0.1145822E-02
99 -1.945753 1.921526 1.922703 0.1239754E-01 0.5873577E-01 0.1500754E-02 0.7791179E+00 -0.8270669E+00 0.1169605E-01 -0.8708155E-02 0.2987894E-02
107 0.031383 2.360311 -0.042081 0.4286662E-02 0.1725102E-01 0.1367800E-03 0.4518530E+00 -0.4128165E+00 0.3199958E-02 -0.2087162E-02 0.1112796E-02
112 0.030350 -0.032927 2.359674 0.4210666E-02 0.1686978E-01 0.1270064E-03 0.4484924E+00 -0.3437213E+00 0.3126879E-02 -0.2036312E-02 0.1090566E-02
118 -0.002555 -2.354268 0.015800 0.4313750E-02 0.1731744E-01 0.1376733E-03 0.4548703E+00 -0.2874560E+00 0.3214457E-02 -0.2099553E-02 0.1114904E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.723152 1.735379 0.528813 0.4482149E-01 0.1792655E+00 0.7745805E-01 0.2174004E+01 0.1146301E-01 0.4611607E-01 -0.4741578E-01 -0.1299706E-02
58 -1.727263 0.527081 1.736758 0.4426031E-01 0.1771087E+00 0.7517600E-01 0.2154752E+01 0.1262017E-01 0.4541917E-01 -0.4656117E-01 -0.1141997E-02
64 -2.985722 0.021354 0.031689 0.6082166E-02 0.2430125E-01 0.8538567E-03 0.5746653E+00 0.1917544E+01 0.4632087E-02 -0.3188861E-02 0.1443226E-02
65 -3.237778 -0.066032 3.205227 0.2331917E+00 0.8548771E+00 0.2920309E+01 0.7121388E+01 0.2040259E-02 0.3961425E+00 -0.5785657E+00 -0.1824232E+00
66 -3.237848 0.072562 -3.200308 0.2326220E+00 0.8552786E+00 0.2910606E+01 0.7089083E+01 0.2502943E-02 0.3951773E+00 -0.5765350E+00 -0.1813577E+00
67 -2.800807 -0.558003 1.804736 0.1456745E+00 0.6037491E+00 0.1176193E+01 0.4603230E+01 0.1203284E-01 0.2164247E+00 -0.2819121E+00 -0.6548741E-01
69 -2.794122 0.551938 -1.800020 0.1297859E+00 0.5389639E+00 0.9169282E+00 0.4253691E+01 0.8984917E-02 0.1853517E+00 -0.2359625E+00 -0.5061075E-01
70 -3.011629 0.840578 1.989778 0.1356862E+00 0.5353601E+00 0.9604783E+00 0.4611690E+01 0.3522202E-01 0.1920981E+00 -0.2503562E+00 -0.5825810E-01
73 -2.796639 1.796855 -0.553712 0.1420812E+00 0.5877260E+00 0.1111792E+01 0.4535927E+01 0.1162739E-01 0.2090328E+00 -0.2711340E+00 -0.6210127E-01
75 -3.007449 1.986640 0.843380 0.1326100E+00 0.5239288E+00 0.9140403E+00 0.4535601E+01 0.3346719E-01 0.1863353E+00 -0.2416884E+00 -0.5535311E-01
76 -2.799942 -1.807788 0.557894 0.1262205E+00 0.5256776E+00 0.8653837E+00 0.4163356E+01 0.9614182E-02 0.1788039E+00 -0.2261884E+00 -0.4738449E-01
78 -3.008895 -0.840943 -1.983947 0.1312751E+00 0.5154057E+00 0.8890683E+00 0.4533510E+01 0.3182870E-01 0.1832592E+00 -0.2376669E+00 -0.5440773E-01
92 -2.038745 -0.859908 -3.024730 0.1575680E+00 0.6115571E+00 0.1311810E+01 0.5179521E+01 0.3693080E-01 0.2339084E+00 -0.3149275E+00 -0.8101911E-01
93 -0.867222 2.991098 2.003175 0.1204960E+00 0.4728999E+00 0.7354566E+00 0.4283493E+01 0.3058823E-01 0.1632193E+00 -0.2082136E+00 -0.4499432E-01
95 -1.728391 -0.533516 -1.744375 0.4603627E-01 0.1851893E+00 0.8316485E-01 0.2200379E+01 0.1291575E-01 0.4784350E-01 -0.4938967E-01 -0.1546166E-02
96 -1.844834 -0.567942 2.809150 0.1613097E+00 0.6682677E+00 0.1464290E+01 0.4929054E+01 0.1353892E-01 0.2486249E+00 -0.3301829E+00 -0.8155800E-01
98 -1.839285 0.562747 -2.801405 0.1661859E+00 0.6846891E+00 0.1553903E+01 0.5055645E+01 0.1330963E-01 0.2583459E+00 -0.3455196E+00 -0.8717363E-01
104 -0.883526 -2.008973 -3.025441 0.1054567E+00 0.4343778E+00 0.5948415E+00 0.3734244E+01 0.9734842E-02 0.1399827E+00 -0.1713709E+00 -0.3138821E-01
110 -0.577536 -1.823237 2.828403 0.1058091E+00 0.4578371E+00 0.6334644E+00 0.3562655E+01 0.2064880E-01 0.1442694E+00 -0.1740794E+00 -0.2981007E-01
114 -0.444792 0.472937 0.463964 0.1794155E+00 0.4712071E+00 0.1211505E+01 0.8346443E+01 0.9007288E-03 0.2424055E+00 -0.3670091E+00 -0.1246037E+00
115 -0.882547 -3.029345 -1.997914 0.9879992E-01 0.4123563E+00 0.5210975E+00 0.3528593E+01 0.5708986E-02 0.1293526E+00 -0.1556161E+00 -0.2626354E-01
116 -0.581202 -2.808789 1.832739 0.1043798E+00 0.4567945E+00 0.6212334E+00 0.3490757E+01 0.1611111E-01 0.1425724E+00 -0.1709461E+00 -0.2837373E-01
117 -0.049406 -3.272155 3.251065 0.2090954E+00 0.7873372E+00 0.2358782E+01 0.6447032E+01 0.2817440E-02 0.3427224E+00 -0.4886104E+00 -0.1458881E+00
119 -0.073592 -2.979554 -0.041878 0.5096824E-02 0.1984836E-01 0.5223475E-03 0.5240684E+00 0.8510551E+01 0.3741473E-02 -0.2520855E-02 0.1220618E-02
120 -2.023789 0.854733 2.995677 0.1449529E+00 0.5655645E+00 0.1099912E+01 0.4873517E+01 0.4316710E-01 0.2091061E+00 -0.2768210E+00 -0.6771496E-01
121 -0.509454 -1.739272 -1.744416 0.4227657E-01 0.1800235E+00 0.7820744E-01 0.1963889E+01 0.1097899E-01 0.4473500E-01 -0.4446413E-01 0.2708673E-03
122 -0.567751 1.836692 -2.816105 0.9903367E-01 0.4318386E+00 0.5524707E+00 0.3382698E+01 0.2095146E-01 0.1328389E+00 -0.1577182E+00 -0.2487926E-01
123 -0.505609 1.733755 1.735589 0.4644690E-01 0.1854684E+00 0.8459699E-01 0.2229827E+01 0.1249780E-01 0.4814317E-01 -0.4991923E-01 -0.1776067E-02
124 -0.864780 1.999956 2.991183 0.1215772E+00 0.4786421E+00 0.7520499E+00 0.4295587E+01 0.3010704E-01 0.1654424E+00 -0.2112242E+00 -0.4578186E-01
125 -0.568120 2.826264 -1.830750 0.1004021E+00 0.4368633E+00 0.5689514E+00 0.3421151E+01 0.2088667E-01 0.1350845E+00 -0.1609532E+00 -0.2586869E-01
126 0.044199 3.224220 3.219767 0.2321905E+00 0.8540942E+00 0.2900600E+01 0.7076980E+01 0.1326757E-02 0.3941994E+00 -0.5748752E+00 -0.1806758E+00
127 -0.053497 3.276390 -3.267077 0.2081443E+00 0.7847274E+00 0.2338026E+01 0.6419512E+01 0.5772858E-03 0.3406865E+00 -0.4851912E+00 -0.1445047E+00
128 0.896947 2.038944 -3.087042 0.1321670E+00 0.5322579E+00 0.9448039E+00 0.4439793E+01 0.1687573E-01 0.1871728E+00 -0.2412811E+00 -0.5410831E-01
129 -1.735248 -1.746575 -0.537663 0.4417230E-01 0.1774472E+00 0.7513206E-01 0.2143519E+01 0.1375349E-01 0.4542293E-01 -0.4648406E-01 -0.1061130E-02
130 -0.453788 -0.471048 -0.483006 0.1812955E+00 0.4812824E+00 0.1249545E+01 0.8314920E+01 0.5728274E-02 0.2469564E+00 -0.3735923E+00 -0.1266358E+00
131 0.496091 -0.475699 0.462458 0.1846024E+00 0.4967281E+00 0.1313509E+01 0.8302777E+01 0.3492080E-02 0.2546306E+00 -0.3850792E+00 -0.1304486E+00
132 0.496530 0.479812 -0.492673 0.1861139E+00 0.5050455E+00 0.1344284E+01 0.8277782E+01 0.1006823E-02 0.2583683E+00 -0.3904752E+00 -0.1321069E+00
133 1.761115 -0.539332 1.748009 0.4069576E-01 0.1740780E+00 0.7167918E-01 0.1905979E+01 0.1815508E-01 0.4283753E-01 -0.4215557E-01 0.6819605E-03
134 0.061047 -3.264998 -3.241405 0.2090081E+00 0.7861334E+00 0.2353964E+01 0.6452412E+01 0.3511518E-02 0.3423746E+00 -0.4882159E+00 -0.1458412E+00
136 0.555684 -1.747949 1.750299 0.4190055E-01 0.1800263E+00 0.7711004E-01 0.1934833E+01 0.1807815E-01 0.4451774E-01 -0.4402892E-01 0.4888212E-03
137 0.595709 -2.835437 -1.808063 0.1222776E+00 0.5234260E+00 0.8532298E+00 0.3965850E+01 0.1406071E-01 0.1737305E+00 -0.2166046E+00 -0.4287404E-01
138 0.567340 1.762300 -1.763065 0.4264586E-01 0.1839295E+00 0.8073886E-01 0.1950249E+01 0.1907825E-01 0.4560108E-01 -0.4521980E-01 0.3812818E-03
139 0.562454 1.833227 2.839214 0.1666682E+00 0.6833673E+00 0.1555919E+01 0.5089951E+01 0.1406575E-01 0.2588240E+00 -0.3468061E+00 -0.8798214E-01
141 0.875911 -2.019585 3.078228 0.1372639E+00 0.5519905E+00 0.1025276E+01 0.4559761E+01 0.1538064E-01 0.1968711E+00 -0.2557446E+00 -0.5887349E-01
142 0.600870 -1.843160 -2.847234 0.1418362E+00 0.5980959E+00 0.1153751E+01 0.4444477E+01 0.1250573E-01 0.2104419E+00 -0.2713599E+00 -0.6091797E-01
143 0.557526 2.822213 1.832991 0.1729731E+00 0.7087279E+00 0.1683305E+01 0.5221129E+01 0.1485753E-01 0.2723030E+00 -0.3674240E+00 -0.9512101E-01
144 1.817834 0.582763 2.854495 0.9970958E-01 0.4296574E+00 0.5539938E+00 0.3438632E+01 0.2306793E-01 0.1331693E+00 -0.1589242E+00 -0.2575495E-01
145 0.886530 3.091187 -2.023539 0.1377984E+00 0.5512013E+00 0.1028729E+01 0.4595966E+01 0.1723319E-01 0.1974211E+00 -0.2570420E+00 -0.5962082E-01
147 1.827267 2.838434 0.571968 0.9152628E-01 0.3973250E+00 0.4630947E+00 0.3223866E+01 0.2660634E-01 0.1195926E+00 -0.1398540E+00 -0.2026136E-01
148 1.758025 -1.749008 0.527624 0.4383641E-01 0.1761580E+00 0.7384388E-01 0.2131911E+01 0.1370248E-01 0.4500772E-01 -0.4597594E-01 -0.9682131E-03
151 1.839183 -2.836957 -0.554967 0.1438209E+00 0.5889252E+00 0.1129893E+01 0.4619446E+01 0.1329728E-01 0.2115087E+00 -0.2757861E+00 -0.6427741E-01
154 2.033735 0.881951 -3.095809 0.1245675E+00 0.5007353E+00 0.8316343E+00 0.4275755E+01 0.3106142E-02 0.1726651E+00 -0.2201464E+00 -0.4748129E-01
155 1.761819 0.547620 -1.774729 0.4064090E-01 0.1741215E+00 0.7156679E-01 0.1901223E+01 0.1637025E-01 0.4281373E-01 -0.4209710E-01 0.7166332E-03
156 1.776361 1.754035 -0.557759 0.4008003E-01 0.1718660E+00 0.6929690E-01 0.1882074E+01 0.1716291E-01 0.4212202E-01 -0.4127754E-01 0.8444800E-03
157 2.030809 -3.038586 0.841460 0.1376023E+00 0.5361988E+00 0.9767016E+00 0.4713358E+01 0.1802550E-01 0.1946705E+00 -0.2552913E+00 -0.6062080E-01
159 2.022282 -0.867979 3.071905 0.1190412E+00 0.4882008E+00 0.7646212E+00 0.4066090E+01 0.3156344E-02 0.1640780E+00 -0.2061058E+00 -0.4202779E-01
160 1.854581 -0.577493 -2.867446 0.1189599E+00 0.5063825E+00 0.7996729E+00 0.3915632E+01 0.2494700E-01 0.1670141E+00 -0.2074325E+00 -0.4041845E-01
161 2.825402 0.588011 1.859647 0.1323477E+00 0.5650808E+00 0.1005996E+01 0.4191440E+01 0.1372614E-01 0.1928677E+00 -0.2444653E+00 -0.5159754E-01
162 3.081742 0.882920 -2.045636 0.1205839E+00 0.4919017E+00 0.7829913E+00 0.4123036E+01 0.7236628E-02 0.1664890E+00 -0.2100025E+00 -0.4351354E-01
163 2.817905 -1.847710 -0.564540 0.1585838E+00 0.6550359E+00 0.1404985E+01 0.4887792E+01 0.1127849E-01 0.2425760E+00 -0.3213930E+00 -0.7881699E-01
164 3.042693 -2.039745 0.852787 0.1432304E+00 0.5585627E+00 0.1067426E+01 0.4837267E+01 0.2700952E-01 0.2056736E+00 -0.2717066E+00 -0.6603297E-01
165 2.825781 -0.580983 -1.838975 0.1044720E+00 0.4511388E+00 0.6135184E+00 0.3539727E+01 0.2247240E-01 0.1417276E+00 -0.1706706E+00 -0.2894295E-01
166 3.052272 -0.894787 2.015814 0.1187492E+00 0.4821320E+00 0.7606716E+00 0.4100451E+01 0.1853869E-01 0.1627286E+00 -0.2049242E+00 -0.4219562E-01
167 3.288476 3.275813 0.060044 0.2070699E+00 0.7776274E+00 0.2305345E+01 0.6422485E+01 0.3336818E-02 0.3377004E+00 -0.4809940E+00 -0.1432936E+00
168 3.288763 -0.063258 -3.279231 0.2079629E+00 0.7805888E+00 0.2326469E+01 0.6444173E+01 0.2787791E-02 0.3396918E+00 -0.4842365E+00 -0.1445447E+00
169 3.281493 0.051552 3.262869 0.2085043E+00 0.7832821E+00 0.2340422E+01 0.6449906E+01 0.6395680E-02 0.3410510E+00 -0.4862815E+00 -0.1452305E+00
170 3.248735 -3.239222 -0.079446 0.2314471E+00 0.8470900E+00 0.2869269E+01 0.7097466E+01 0.2065484E-02 0.3916897E+00 -0.5716069E+00 -0.1799172E+00
171 -3.015287 -1.992030 -0.838248 0.1359899E+00 0.5342446E+00 0.9616300E+00 0.4638571E+01 0.3461479E-01 0.1922962E+00 -0.2510313E+00 -0.5873509E-01
172 -3.232245 3.200984 -0.066626 0.2330131E+00 0.8551928E+00 0.2917814E+01 0.7109674E+01 0.2736340E-02 0.3958714E+00 -0.5779446E+00 -0.1820732E+00
173 -2.044571 -3.036908 -0.847802 0.1635525E+00 0.6330240E+00 0.1421294E+01 0.5324619E+01 0.3481565E-01 0.2459461E+00 -0.3336363E+00 -0.8769014E-01
174 -1.847991 -2.804825 0.563749 0.1623692E+00 0.6671078E+00 0.1476668E+01 0.4991795E+01 0.1182815E-01 0.2499373E+00 -0.3330978E+00 -0.8316041E-01
175 -1.841428 2.800613 -0.567342 0.1660004E+00 0.6873281E+00 0.1556562E+01 0.5026871E+01 0.1458454E-01 0.2585176E+00 -0.3452032E+00 -0.8668558E-01
176 -2.022461 2.996155 0.858006 0.1463850E+00 0.5710746E+00 0.1124087E+01 0.4906232E+01 0.4561376E-01 0.2119218E+00 -0.2810749E+00 -0.6915315E-01
177 0.894059 -3.046084 2.008211 0.1238314E+00 0.5032668E+00 0.8315895E+00 0.4212431E+01 0.2478532E-01 0.1722102E+00 -0.2186036E+00 -0.4639346E-01
178 2.838420 1.857020 0.580421 0.1273376E+00 0.5405943E+00 0.9238852E+00 0.4108371E+01 0.2175038E-01 0.1826391E+00 -0.2301297E+00 -0.4749056E-01
179 2.036178 3.078603 -0.874187 0.1179143E+00 0.4812064E+00 0.7460228E+00 0.4060310E+01 0.2869421E-02 0.1616114E+00 -0.2029211E+00 -0.4130976E-01
180 3.097879 2.032257 -0.888050 0.1348248E+00 0.5377283E+00 0.9812618E+00 0.4542900E+01 0.1119158E-01 0.1914066E+00 -0.2483812E+00 -0.5697456E-01
181 -3.250559 -3.206669 0.075996 0.2325854E+00 0.8528185E+00 0.2903411E+01 0.7107669E+01 0.1955385E-02 0.3947011E+00 -0.5761975E+00 -0.1814964E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 136 1 13 2.429181 2.431299 27
2 110 1 24 2.044874 2.045084 29
3 116 1 26 2.049852 2.050056 25
4 141 1 33 1.956634 1.956923 27
5 177 1 39 1.995174 1.995525 24
6 117 1 41 1.796314 1.796324 24
7 121 2 14 2.428753 2.430669 28
8 142 2 21 1.934799 1.934995 26
9 137 2 28 1.989512 1.989802 26
10 104 2 36 2.057252 2.057545 27
11 115 2 37 2.082845 2.083152 27
12 134 2 42 1.796593 1.796600 23
13 138 3 15 2.421028 2.423373 27
14 122 3 23 2.070557 2.070758 30
15 125 3 25 2.065138 2.065342 28
16 128 3 34 1.970678 1.970990 25
17 145 3 40 1.955218 1.955513 26
18 127 3 43 1.798049 1.798060 23
19 123 4 16 2.398332 2.400088 31
20 139 4 22 1.875388 1.875682 26
21 143 4 27 1.861191 1.861477 24
22 124 4 35 2.008945 2.009528 27
23 93 4 38 2.012570 2.013148 27
24 126 4 44 1.755914 1.755927 27
25 148 5 13 2.420541 2.422049 27
26 163 5 18 1.894486 1.894803 25
27 151 5 28 1.933565 1.933893 25
28 164 5 29 1.944027 1.944550 26
29 157 5 39 1.960658 1.961189 24
30 170 5 45 1.757286 1.757294 22
31 156 6 15 2.447723 2.449122 27
32 178 6 20 1.976544 1.976721 24
33 147 6 27 2.101203 2.101413 26
34 180 6 31 1.963607 1.963880 24
35 179 6 40 2.015602 2.015939 24
36 167 6 46 1.800156 1.800164 25
37 56 7 16 2.413615 2.415137 31
38 73 7 19 1.936242 1.936687 28
39 175 7 25 1.876391 1.876690 23
40 75 7 32 1.974116 1.974669 27
41 176 7 38 1.935124 1.935675 25
42 172 7 47 1.754557 1.754565 23
43 129 8 14 2.417736 2.419344 27
44 76 8 17 1.982445 1.982843 27
45 174 8 26 1.885557 1.885872 25
46 171 8 30 1.964318 1.964892 24
47 173 8 37 1.892051 1.892451 24
48 181 8 48 1.755316 1.755328 22
49 95 9 14 2.400993 2.402828 30
50 69 9 19 1.971663 1.972071 27
51 98 9 23 1.876209 1.876510 26
52 78 9 30 1.978590 1.979158 27
53 92 9 36 1.906410 1.906865 27
54 66 9 49 1.755214 1.755226 23
55 58 10 16 2.418111 2.419684 31
56 67 10 17 1.926291 1.926741 28
57 96 10 24 1.887488 1.887803 27
58 70 10 32 1.965018 1.965573 27
59 120 10 35 1.939188 1.939740 28
60 65 10 50 1.754285 1.754294 25
61 133 11 13 2.442428 2.444380 27
62 161 11 20 1.961186 1.961379 26
63 144 11 22 2.067921 2.068114 26
64 166 11 29 2.011154 2.011501 24
65 159 11 33 2.011886 2.012215 25
66 169 11 51 1.797489 1.797493 24
67 155 12 15 2.442385 2.444272 27
68 165 12 18 2.050411 2.050604 25
69 160 12 21 2.002816 2.002988 24
70 162 12 31 2.006495 2.006826 27
71 154 12 34 1.994256 1.994560 24
72 168 12 52 1.798544 1.798550 22
73 131 13 53 1.701597 1.701600 24
74 130 14 53 1.709876 1.709882 22
75 132 15 53 1.697500 1.697502 23
76 114 16 53 1.714924 1.714926 22
77 64 17 19 3.205246 3.208221 35
78 119 26 28 3.323956 3.332431 35

Timing

Factor
Cpu 260346.21
System 596.03
Elapsed 262395.30


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