GENERAL INFO

Title: /AsMoW As01Mo07W05O40-0H-iso-217912320
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115769
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo7O40W5
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -3
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.05
Elapsed 2.27

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.46
System 0.05
Elapsed 2.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.92
System 0.03
Elapsed 1.53

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.06
Elapsed 3.11

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -374.2115 eV
Kinetic Energy 414.3420 eV
Coulomb (Steric+OrbInt) Energy -122.9071 eV
XC Energy -355.4754 eV
Solvation -10.3176 eV
Total Bonding Energy -448.5695 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000082814
Orthogonalized Fragments: 0.00055280308754
SCF: 0.00026141010370

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
3.48812821 -0.64899453 1.07604451 3.70757389

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.60839395 0.19416892 -0.09991747 0.80438315 4.48431604 1.80401079

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.738419 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.090 41.272 226.202 316.564
Internal Energy (kcal.mol-1): 0.889 0.889 123.538 125.315
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.974 228.936
G (kJ.mol-1 // kcal.mol-1) -43148.5 // -10312.7

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.106721 -2.481194 2.633389
Mo -0.114183 -2.489852 -2.654003
Mo -0.113892 2.487630 2.645100
Mo 2.466782 -2.658580 0.095301
Mo 2.481393 2.655876 -0.095633
Mo 2.651239 -0.116138 2.463084
Mo 2.646111 0.118711 -2.470388
W 0.111280 2.480338 -2.605849
W -2.490513 2.601899 0.117275
W -2.480988 -2.605915 -0.118124
W -2.610719 -0.105251 -2.495172
W -2.616470 0.106652 2.494893
O 0.981821 -0.983374 0.970358
O -0.985767 -0.971494 -0.983703
O 0.967081 0.992819 -0.973945
O -0.990673 0.966642 0.983375
O -3.002185 -1.165407 1.135675
O 3.001101 -1.175963 -1.133204
O -3.005087 1.167857 -1.132834
O 3.017307 1.186696 1.134893
O 1.164313 -1.154236 -2.998712
O 1.163978 1.147688 2.989033
O -1.175631 1.121898 -3.009341
O -1.187750 -1.124748 3.023892
O -1.125978 2.987595 -1.168338
O -1.127779 -2.986253 1.166672
O 1.145504 3.033329 1.172675
O 1.141249 -3.039172 -1.180183
O 3.425784 -1.544590 1.498849
O -3.414084 -1.536131 -1.493398
O 3.423780 1.547857 -1.495824
O -3.419406 1.542566 1.495654
O 1.530716 -1.484805 3.417385
O 1.526482 1.480544 -3.414001
O -1.560636 1.500033 3.427061
O -1.562306 -1.501291 -3.429717
O -1.490859 -3.416672 -1.535661
O -1.489236 3.413514 1.529408
O 1.507818 -3.423376 1.554980
O 1.501735 3.422237 -1.559732
O -0.212621 -3.674935 3.822629
O 0.201946 -3.681586 -3.846056
O -0.210375 3.670677 -3.813216
O 0.205279 3.679122 3.836459
O 3.676149 -3.836498 -0.212185
O 3.679895 3.844048 0.209275
O -3.675812 3.812595 -0.207833
O -3.670858 -3.813314 0.206293
O -3.821434 0.214139 -3.681636
O -3.829033 -0.209164 3.680624
O 3.826082 0.206417 3.671554
O 3.829442 -0.207588 -3.669091
As 0.003187 -0.002451 0.002093

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,+3 10
3,-1 82

CP type: (3,-3) Atom

CP # x y z rho
1 0.106721 -2.481194 2.633389 0.1240648E+06
2 -0.114183 -2.489852 -2.654003 0.1240647E+06
3 -0.113892 2.487630 2.645100 0.1240647E+06
4 2.466782 -2.658580 0.095301 0.1240648E+06
5 2.481393 2.655876 -0.095633 0.1240647E+06
6 2.651239 -0.116138 2.463084 0.1240648E+06
7 2.646111 0.118711 -2.470388 0.1240648E+06
8 0.111280 2.480338 -2.605849 0.4361414E+07
9 -2.490513 2.601899 0.117275 0.4361414E+07
10 -2.480988 -2.605915 -0.118124 0.4361414E+07
11 -2.610719 -0.105251 -2.495172 0.4361414E+07
12 -2.616470 0.106652 2.494893 0.4361414E+07
13 0.981821 -0.983374 0.970358 0.3190421E+03
14 -0.985767 -0.971494 -0.983703 0.3190140E+03
15 0.967081 0.992819 -0.973945 0.3190263E+03
16 -0.990673 0.966642 0.983375 0.3190130E+03
17 -3.002185 -1.165407 1.135675 0.3188836E+03
18 3.001101 -1.175963 -1.133204 0.3190282E+03
19 -3.005087 1.167857 -1.132834 0.3188763E+03
20 3.017307 1.186696 1.134893 0.3190267E+03
21 1.164313 -1.154236 -2.998712 0.3190422E+03
22 1.163978 1.147688 2.989033 0.3190414E+03
23 -1.175631 1.121898 -3.009341 0.3188730E+03
24 -1.187750 -1.124748 3.023892 0.3189535E+03
25 -1.125978 2.987595 -1.168338 0.3188731E+03
26 -1.127779 -2.986253 1.166672 0.3189392E+03
27 1.145504 3.033329 1.172675 0.3190415E+03
28 1.141249 -3.039172 -1.180183 0.3190406E+03
29 3.425784 -1.544590 1.498849 0.3191412E+03
30 -3.414084 -1.536131 -1.493398 0.3189860E+03
31 3.423780 1.547857 -1.495824 0.3191308E+03
32 -3.419406 1.542566 1.495654 0.3189852E+03
33 1.530716 -1.484805 3.417385 0.3191329E+03
34 1.526482 1.480544 -3.414001 0.3190500E+03
35 -1.560636 1.500033 3.427061 0.3190593E+03
36 -1.562306 -1.501291 -3.429717 0.3190576E+03
37 -1.490859 -3.416672 -1.535661 0.3190453E+03
38 -1.489236 3.413514 1.529408 0.3190461E+03
39 1.507818 -3.423376 1.554980 0.3191287E+03
40 1.501735 3.422237 -1.559732 0.3190626E+03
41 -0.212621 -3.674935 3.822629 0.3195486E+03
42 0.201946 -3.681586 -3.846056 0.3195449E+03
43 -0.210375 3.670677 -3.813216 0.3194002E+03
44 0.205279 3.679122 3.836459 0.3195458E+03
45 3.676149 -3.836498 -0.212185 0.3195449E+03
46 3.679895 3.844048 0.209275 0.3195478E+03
47 -3.675812 3.812595 -0.207833 0.3193995E+03
48 -3.670858 -3.813314 0.206293 0.3193965E+03
49 -3.821434 0.214139 -3.681636 0.3194009E+03
50 -3.829033 -0.209164 3.680624 0.3194016E+03
51 3.826082 0.206417 3.671554 0.3195450E+03
52 3.829442 -0.207588 -3.669091 0.3195436E+03
53 0.003187 -0.002451 0.002093 0.4276078E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.891268 0.165118 0.161940 0.5522206E-02 0.2274471E-01 0.5829798E-03 0.5227016E+00 -0.2914447E+01 0.4286147E-02 -0.2886117E-02 0.1400030E-02
55 -0.542726 1.654084 -0.515704 0.9155937E-02 0.3575575E-01 0.1027047E-02 0.7722750E+00 -0.1454029E+01 0.7109844E-02 -0.5280751E-02 0.1829093E-02
56 -0.536414 0.529555 -1.664655 0.8964687E-02 0.3502145E-01 0.9775018E-03 0.7612097E+00 -0.1444978E+01 0.6947686E-02 -0.5140009E-02 0.1807676E-02
57 -2.173936 -1.294191 -1.162959 0.2951593E-01 0.1206962E+00 0.2111541E-01 0.1609461E+01 -0.6948427E+01 0.2821003E-01 -0.2624600E-01 0.1964025E-02
58 -2.178998 1.290934 1.166479 0.2939144E-01 0.1200186E+00 0.2086121E-01 0.1607186E+01 -0.6876185E+01 0.2804027E-01 -0.2607590E-01 0.1964371E-02
60 -1.668951 0.532817 -0.523710 0.8998953E-02 0.3524285E-01 0.9892704E-03 0.7612526E+00 -0.1443883E+01 0.6991672E-02 -0.5172631E-02 0.1819041E-02
62 -2.893215 -0.166982 -0.162926 0.5513564E-02 0.2272657E-01 0.5760437E-03 0.5217549E+00 -0.2736703E+01 0.4281832E-02 -0.2882023E-02 0.1399810E-02
67 -1.667418 -0.538868 0.520455 0.9038273E-02 0.3546151E-01 0.1002979E-02 0.7620761E+00 -0.1445379E+01 0.7036267E-02 -0.5207157E-02 0.1829110E-02
68 0.540942 -0.524501 -1.667215 0.8620920E-02 0.3338367E-01 0.9209275E-03 0.7481725E+00 -0.1486955E+01 0.6604643E-02 -0.4863368E-02 0.1741275E-02
71 -0.528757 -1.654398 0.530136 0.9080950E-02 0.3513230E-01 0.1012610E-02 0.7752801E+00 -0.1478744E+01 0.6990275E-02 -0.5197473E-02 0.1792801E-02
77 -1.147321 -1.314729 -2.184712 0.2768026E-01 0.1121619E+00 0.1780871E-01 0.1556149E+01 -0.5449922E+01 0.2596619E-01 -0.2389189E-01 0.2074298E-02
79 -0.529748 -0.546694 1.675381 0.8646227E-02 0.3346649E-01 0.9053328E-03 0.7499761E+00 -0.1460925E+01 0.6623542E-02 -0.4880463E-02 0.1743080E-02
83 0.169996 0.150619 -2.900191 0.5332271E-02 0.2193080E-01 0.5304339E-03 0.5113824E+00 -0.2568314E+01 0.4122426E-02 -0.2762152E-02 0.1360274E-02
85 -0.147105 -2.910750 -0.170394 0.5343488E-02 0.2186825E-01 0.5446510E-03 0.5146443E+00 -0.2991230E+01 0.4113641E-02 -0.2760218E-02 0.1353422E-02
87 -0.163114 -0.171631 -2.893197 0.5360628E-02 0.2213845E-01 0.5608131E-03 0.5110838E+00 -0.3211393E+01 0.4161183E-02 -0.2787754E-02 0.1373429E-02
88 -1.741197 1.732521 -1.743897 0.1230626E-01 0.6204333E-01 0.2555868E-02 0.7285540E+00 -0.1241876E+01 0.1222397E-01 -0.8937104E-02 0.3286864E-02
92 -0.156781 2.910107 0.178666 0.5344752E-02 0.2201878E-01 0.5361069E-03 0.5113275E+00 -0.2570610E+01 0.4138913E-02 -0.2773132E-02 0.1365781E-02
93 -1.737084 -1.735539 1.754080 0.1212735E-01 0.6102612E-01 0.2475443E-02 0.7228373E+00 -0.1247321E+01 0.1200902E-01 -0.8761506E-02 0.3247512E-02
94 -1.047306 2.153232 1.428298 0.2759873E-01 0.1100763E+00 0.1559743E-01 0.1577857E+01 -0.2989040E+01 0.2558292E-01 -0.2364675E-01 0.1936165E-02
96 1.750805 1.762291 1.738481 0.1176924E-01 0.5879344E-01 0.2301949E-02 0.7137265E+00 -0.1245784E+01 0.1154734E-01 -0.8396324E-02 0.3151019E-02
101 -0.140774 0.138492 2.895763 0.5279987E-02 0.2163873E-01 0.5649164E-03 0.5098426E+00 -0.5445330E+01 0.4066137E-02 -0.2722590E-02 0.1343547E-02
103 -1.041424 -2.156392 -1.436586 0.2750355E-01 0.1095551E+00 0.1532415E-01 0.1576263E+01 -0.2900264E+01 0.2545450E-01 -0.2352022E-01 0.1934273E-02
105 1.666401 -0.524245 -0.543458 0.8742330E-02 0.3371083E-01 0.9393898E-03 0.7583839E+00 -0.1487931E+01 0.6683711E-02 -0.4939714E-02 0.1743996E-02
108 0.520313 -1.688127 -0.556988 0.8333672E-02 0.3219604E-01 0.8447435E-03 0.7331700E+00 -0.1470079E+01 0.6349556E-02 -0.4650101E-02 0.1699455E-02
109 1.675524 0.546032 0.530026 0.8550202E-02 0.3292530E-01 0.8909305E-03 0.7482454E+00 -0.1480712E+01 0.6514058E-02 -0.4796792E-02 0.1717266E-02
112 0.188720 -2.901758 0.179253 0.5316842E-02 0.2195350E-01 0.5258368E-03 0.5083924E+00 -0.2478046E+01 0.4123958E-02 -0.2759541E-02 0.1364417E-02
117 -1.149416 1.311985 2.182961 0.2781759E-01 0.1128642E+00 0.1805862E-01 0.1559276E+01 -0.5526818E+01 0.2614346E-01 -0.2407088E-01 0.2072583E-02
119 1.424209 1.041164 -2.154063 0.2779585E-01 0.1111079E+00 0.1575382E-01 0.1581860E+01 -0.2895275E+01 0.2584121E-01 -0.2390543E-01 0.1935777E-02
120 0.178009 -0.173139 2.903086 0.5200603E-02 0.2152970E-01 0.4937005E-03 0.4996486E+00 -0.2247476E+01 0.4036504E-02 -0.2690582E-02 0.1345921E-02
126 0.513681 1.685717 0.557861 0.8359721E-02 0.3236408E-01 0.8530741E-03 0.7331669E+00 -0.1469208E+01 0.6382691E-02 -0.4674363E-02 0.1708329E-02
131 1.325861 2.186239 -1.123030 0.2813051E-01 0.1143768E+00 0.1831278E-01 0.1567610E+01 -0.4890653E+01 0.2653356E-01 -0.2447292E-01 0.2060640E-02
134 0.536445 0.528212 1.660765 0.8783021E-02 0.3393931E-01 0.9578441E-03 0.7591310E+00 -0.1495268E+01 0.6730067E-02 -0.4975307E-02 0.1754760E-02
140 1.390426 -1.077159 2.162476 0.2723274E-01 0.1098114E+00 0.1660949E-01 0.1546861E+01 -0.4255746E+01 0.2537953E-01 -0.2330620E-01 0.2073327E-02
143 2.165064 1.409910 -1.067740 0.2656148E-01 0.1060697E+00 0.1527267E-01 0.1536181E+01 -0.3877097E+01 0.2446755E-01 -0.2241767E-01 0.2049882E-02
144 0.173745 2.896326 -0.161372 0.5368909E-02 0.2218381E-01 0.5564500E-03 0.5113524E+00 -0.2996844E+01 0.4169958E-02 -0.2793963E-02 0.1375995E-02
152 1.743802 -1.764552 -1.742543 0.1176349E-01 0.5869526E-01 0.2294795E-02 0.7143377E+00 -0.1245602E+01 0.1152955E-01 -0.8385292E-02 0.3144262E-02
154 1.091949 -2.174016 1.381086 0.2705726E-01 0.1090675E+00 0.1651216E-01 0.1540721E+01 -0.4536755E+01 0.2517970E-01 -0.2309251E-01 0.2087184E-02
162 2.905131 0.173630 -0.162189 0.5202435E-02 0.2141864E-01 0.5146764E-03 0.5025343E+00 -0.2788075E+01 0.4018256E-02 -0.2681853E-02 0.1336403E-02
168 2.901556 -0.164177 0.164902 0.5204528E-02 0.2138354E-01 0.5121164E-03 0.5036967E+00 -0.2803224E+01 0.4012708E-02 -0.2679530E-02 0.1333178E-02
176 2.172532 -1.415174 1.057701 0.2683204E-01 0.1073639E+00 0.1539334E-01 0.1543516E+01 -0.3528354E+01 0.2479889E-01 -0.2275681E-01 0.2042078E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -1.102686 -1.101992 1.130931 0.5255612E-02 0.2045672E-01 0.1512773E-03 0.5351587E+00 -0.1018696E+00 0.3865604E-02 -0.2617026E-02 0.1248577E-02
63 2.332566 0.017892 -0.007161 0.4562041E-02 0.1854712E-01 0.1674070E-03 0.4662320E+00 -0.3405981E+00 0.3451489E-02 -0.2266198E-02 0.1185291E-02
69 -1.114759 1.098303 -1.111321 0.5321079E-02 0.2082819E-01 0.1561974E-03 0.5365718E+00 -0.5905036E-01 0.3937024E-02 -0.2667001E-02 0.1270023E-02
80 0.013676 -0.001003 -2.323876 0.4677165E-02 0.1911755E-01 0.1752996E-03 0.4715040E+00 -0.3063387E+00 0.3561842E-02 -0.2344296E-02 0.1217546E-02
81 -2.324719 -0.004155 -0.004345 0.4837937E-02 0.1984630E-01 0.1871427E-03 0.4805080E+00 -0.2638752E+00 0.3705062E-02 -0.2448550E-02 0.1256512E-02
89 0.013180 -0.019595 2.330824 0.4598350E-02 0.1876612E-01 0.1711995E-03 0.4669195E+00 -0.3500673E+00 0.3492782E-02 -0.2294033E-02 0.1198749E-02
91 1.102294 -1.135398 -1.112773 0.5040623E-02 0.1945862E-01 0.1382263E-03 0.5247771E+00 -0.1110799E+00 0.3668579E-02 -0.2472505E-02 0.1196075E-02
110 -0.009575 2.325214 0.042309 0.4665746E-02 0.1907390E-01 0.1732983E-03 0.4706616E+00 -0.3129236E+00 0.3553040E-02 -0.2337605E-02 0.1215436E-02
114 0.006418 -2.324805 -0.027131 0.4640279E-02 0.1886157E-01 0.1697654E-03 0.4716380E+00 -0.3215269E+00 0.3514255E-02 -0.2313117E-02 0.1201138E-02
127 1.115427 1.134039 1.100851 0.5038377E-02 0.1945393E-01 0.1380293E-03 0.5245138E+00 -0.9915479E-01 0.3667483E-02 -0.2471482E-02 0.1196000E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 -1.704240 1.745366 0.540233 0.4840904E-01 0.1970461E+00 0.9455147E-01 0.2248655E+01 0.1333440E-01 0.5130304E-01 -0.5334456E-01 -0.2041517E-02
64 -2.898513 0.006884 0.007147 0.5552186E-02 0.2228838E-01 0.6812961E-03 0.5382384E+00 0.3130159E+01 0.4214582E-02 -0.2857070E-02 0.1357512E-02
65 -3.272976 -0.063639 3.137000 0.2521336E+00 0.9198216E+00 0.3436352E+01 0.7538659E+01 0.1647319E-02 0.4422295E+00 -0.6545036E+00 -0.2122741E+00
66 -3.266241 0.066946 -3.137704 0.2522363E+00 0.9196459E+00 0.3437385E+01 0.7545221E+01 0.1330062E-02 0.4423964E+00 -0.6548814E+00 -0.2124850E+00
70 -1.697199 -1.749547 -0.540755 0.4881460E-01 0.1989749E+00 0.9665913E-01 0.2258037E+01 0.1260991E-01 0.5188301E-01 -0.5402230E-01 -0.2139290E-02
72 -3.125316 -3.259555 0.056795 0.2515857E+00 0.9182808E+00 0.3421733E+01 0.7523980E+01 0.1917006E-02 0.4409271E+00 -0.6522840E+00 -0.2113569E+00
73 -3.024826 0.871999 1.951916 0.1494717E+00 0.5894314E+00 0.1192054E+01 0.4921658E+01 0.4635809E-01 0.2191127E+00 -0.2908676E+00 -0.7175488E-01
74 -2.965875 2.025996 0.846740 0.1332483E+00 0.5233984E+00 0.9255642E+00 0.4576674E+01 0.2454635E-01 0.1870424E+00 -0.2432352E+00 -0.5619279E-01
75 -2.743032 -1.837016 0.545252 0.1264028E+00 0.5311930E+00 0.8808133E+00 0.4130051E+01 0.1480860E-01 0.1799428E+00 -0.2270873E+00 -0.4714452E-01
76 -3.019243 -0.868067 -1.950666 0.1503856E+00 0.5925524E+00 0.1207084E+01 0.4945726E+01 0.4741978E-01 0.2208671E+00 -0.2935962E+00 -0.7272904E-01
78 -2.805163 -0.573161 1.766881 0.1540158E+00 0.6500216E+00 0.1353224E+01 0.4691308E+01 0.1572766E-01 0.2353974E+00 -0.3082894E+00 -0.7289201E-01
82 -2.803918 0.574807 -1.765694 0.1521790E+00 0.6420246E+00 0.1318609E+01 0.4655710E+01 0.1430507E-01 0.2315491E+00 -0.3025920E+00 -0.7104295E-01
84 -0.541373 -1.699082 -1.783543 0.4207444E-01 0.1771929E+00 0.7254470E-01 0.1979387E+01 0.7970898E-02 0.4414603E-01 -0.4399385E-01 0.1521863E-03
86 -1.942571 -3.019278 -0.874740 0.1556156E+00 0.6102648E+00 0.1295717E+01 0.5083739E+01 0.5244588E-01 0.2309786E+00 -0.3093910E+00 -0.7841239E-01
90 -2.748647 1.836160 -0.545172 0.1292762E+00 0.5431917E+00 0.9244542E+00 0.4192993E+01 0.1298146E-01 0.1854319E+00 -0.2350659E+00 -0.4963399E-01
95 -2.041251 -0.843973 -2.973063 0.1302259E+00 0.5118441E+00 0.8811991E+00 0.4504410E+01 0.2388623E-01 0.1813721E+00 -0.2347833E+00 -0.5341113E-01
97 -1.760398 2.790318 -0.568883 0.1490070E+00 0.6281133E+00 0.1259101E+01 0.4594653E+01 0.1226045E-01 0.2249340E+00 -0.2928397E+00 -0.6790567E-01
98 -1.945986 3.015602 0.870692 0.1547726E+00 0.6074775E+00 0.1281352E+01 0.5061041E+01 0.5128483E-01 0.2293491E+00 -0.3068289E+00 -0.7747974E-01
99 -1.843859 0.545764 -2.753390 0.1338740E+00 0.5623684E+00 0.9977196E+00 0.4292921E+01 0.9795488E-02 0.1943198E+00 -0.2480476E+00 -0.5372775E-01
100 -1.764614 0.526848 1.702788 0.4850677E-01 0.1975673E+00 0.9519443E-01 0.2250274E+01 0.1451054E-01 0.5145207E-01 -0.5351232E-01 -0.2060251E-02
102 -2.043115 0.843905 2.971442 0.1299604E+00 0.5105622E+00 0.8764194E+00 0.4500381E+01 0.2437819E-01 0.1808322E+00 -0.2340239E+00 -0.5319168E-01
104 -1.756171 -2.790972 0.568536 0.1529920E+00 0.6413363E+00 0.1324350E+01 0.4702279E+01 0.1580951E-01 0.2325453E+00 -0.3047565E+00 -0.7221123E-01
106 0.544936 2.758610 1.865150 0.1101241E+00 0.4549892E+00 0.6327186E+00 0.3831915E+01 0.1137266E-01 0.1484765E+00 -0.1832057E+00 -0.3472922E-01
107 -0.881136 -1.956444 -3.042380 0.1433341E+00 0.5599715E+00 0.1065414E+01 0.4830920E+01 0.6077305E-01 0.2060443E+00 -0.2720957E+00 -0.6605144E-01
111 -0.835968 -2.957497 -2.049905 0.1169563E+00 0.4544209E+00 0.6779485E+00 0.4241577E+01 0.2917925E-01 0.1560477E+00 -0.1984902E+00 -0.4244248E-01
113 -0.001243 -2.910819 -0.018417 0.5370292E-02 0.2147193E-01 0.6371171E-03 0.5285328E+00 0.2920588E+01 0.4051514E-02 -0.2735046E-02 0.1316468E-02
115 -0.575713 1.753410 -2.803702 0.1488534E+00 0.6283789E+00 0.1259216E+01 0.4584827E+01 0.1219713E-01 0.2247718E+00 -0.2924489E+00 -0.6767711E-01
116 -0.543665 1.695459 1.778974 0.4235461E-01 0.1782791E+00 0.7361008E-01 0.1989209E+01 0.7920828E-02 0.4448962E-01 -0.4440946E-01 0.8015671E-04
118 -0.880041 1.954622 3.036814 0.1430110E+00 0.5585319E+00 0.1059953E+01 0.4825190E+01 0.6027768E-01 0.2053813E+00 -0.2711296E+00 -0.6574829E-01
121 -0.541773 -2.730273 1.856175 0.1185677E+00 0.4954661E+00 0.7493496E+00 0.3979941E+01 0.2142840E-02 0.1647413E+00 -0.2056160E+00 -0.4087474E-01
122 -0.578973 -1.761599 2.819991 0.1396000E+00 0.5884809E+00 0.1076817E+01 0.4399028E+01 0.1949861E-01 0.2059445E+00 -0.2647687E+00 -0.5882426E-01
123 -0.835239 2.954866 2.042428 0.1177718E+00 0.4576490E+00 0.6886336E+00 0.4260719E+01 0.2965317E-01 0.1575212E+00 -0.2006302E+00 -0.4310899E-01
124 -0.544942 2.734649 -1.838058 0.1317629E+00 0.5541120E+00 0.9639840E+00 0.4242978E+01 0.9440487E-02 0.1903139E+00 -0.2420998E+00 -0.5178588E-01
125 0.028447 2.906970 -0.012496 0.5394208E-02 0.2167606E-01 0.6463237E-03 0.5274471E+00 0.3028783E+01 0.4089051E-02 -0.2759087E-02 0.1329965E-02
128 0.528314 1.699337 -1.750538 0.4988699E-01 0.2037166E+00 0.1021723E+00 0.2286821E+01 0.1636690E-01 0.5336374E-01 -0.5579834E-01 -0.2434595E-02
129 -0.473453 -0.468524 -0.472389 0.1852665E+00 0.5097497E+00 0.1356641E+01 0.8139246E+01 0.2655636E-02 0.2578324E+00 -0.3882273E+00 -0.1303949E+00
130 -0.067018 0.066097 2.899911 0.5283235E-02 0.2133853E-01 0.6088678E-03 0.5175455E+00 0.5158518E+01 0.4016575E-02 -0.2698516E-02 0.1318058E-02
132 -0.475897 0.463513 0.474389 0.1851407E+00 0.5093477E+00 0.1354480E+01 0.8136459E+01 0.2469763E-02 0.2575699E+00 -0.3878028E+00 -0.1302330E+00
133 0.054299 -3.127849 -3.291656 0.2411825E+00 0.8601760E+00 0.3075508E+01 0.7486330E+01 0.4035842E-02 0.4116777E+00 -0.6083115E+00 -0.1966337E+00
135 -0.063192 -3.120306 3.269426 0.2411044E+00 0.8636519E+00 0.3084499E+01 0.7452172E+01 0.1259663E-02 0.4121121E+00 -0.6083112E+00 -0.1961991E+00
136 0.542637 -2.762880 -1.873399 0.1102224E+00 0.4555587E+00 0.6344413E+00 0.3832821E+01 0.1062989E-01 0.1486796E+00 -0.1834695E+00 -0.3478990E-01
137 0.840794 -2.957695 2.050909 0.1163963E+00 0.4512701E+00 0.6723702E+00 0.4237166E+01 0.3024942E-01 0.1548828E+00 -0.1969480E+00 -0.4206526E-01
138 0.533587 -1.698749 1.766266 0.4370201E-01 0.1837665E+00 0.7932825E-01 0.2033211E+01 0.1830656E-01 0.4619593E-01 -0.4645022E-01 -0.2542959E-03
139 0.565530 -1.780313 -2.816033 0.1527414E+00 0.6380191E+00 0.1292776E+01 0.4713831E+01 0.3170118E-01 0.2316496E+00 -0.3037944E+00 -0.7214483E-01
141 0.565170 1.775729 2.806849 0.1517997E+00 0.6337246E+00 0.1275204E+01 0.4697111E+01 0.2980993E-01 0.2296489E+00 -0.3008666E+00 -0.7121773E-01
142 0.866501 1.936639 -3.017539 0.1547911E+00 0.6075834E+00 0.1282147E+01 0.5061164E+01 0.5237551E-01 0.2293922E+00 -0.3068886E+00 -0.7749636E-01
145 0.846596 2.962628 -2.037406 0.1308231E+00 0.5136962E+00 0.8902534E+00 0.4522523E+01 0.2514908E-01 0.1824162E+00 -0.2364083E+00 -0.5399211E-01
146 -0.062082 3.124927 -3.259383 0.2517005E+00 0.9207546E+00 0.3431262E+01 0.7509474E+01 0.1697567E-02 0.4415584E+00 -0.6529281E+00 -0.2113697E+00
147 0.056209 3.125494 3.282402 0.2412451E+00 0.8607819E+00 0.3078117E+01 0.7484294E+01 0.4134120E-02 0.4118947E+00 -0.6085939E+00 -0.1966992E+00
148 0.474894 -0.475409 0.468734 0.1893333E+00 0.5252728E+00 0.1433137E+01 0.8189803E+01 0.3142367E-03 0.2667905E+00 -0.4022628E+00 -0.1354723E+00
149 -0.023594 -0.036044 -2.900073 0.5381044E-02 0.2163640E-01 0.6407060E-03 0.5262664E+00 0.3246551E+01 0.4080505E-02 -0.2751910E-02 0.1328596E-02
150 0.466587 0.477603 -0.468387 0.1873755E+00 0.5181180E+00 0.1397219E+01 0.8160291E+01 0.3123214E-02 0.2625194E+00 -0.3955093E+00 -0.1329899E+00
151 1.771617 2.835170 0.579044 0.1528271E+00 0.6394574E+00 0.1298490E+01 0.4707630E+01 0.3181493E-01 0.2320066E+00 -0.3041489E+00 -0.7214225E-01
153 1.691398 -1.784743 0.522322 0.4360886E-01 0.1831387E+00 0.7897830E-01 0.2032938E+01 0.1637828E-01 0.4603602E-01 -0.4628737E-01 -0.2513448E-03
155 0.861717 -1.943018 3.026340 0.1476325E+00 0.5752436E+00 0.1134841E+01 0.4940049E+01 0.6709284E-01 0.2142794E+00 -0.2847479E+00 -0.7046851E-01
156 1.861584 -0.546856 -2.731945 0.1072859E+00 0.4435195E+00 0.5973464E+00 0.3763612E+01 0.1242740E-01 0.1434714E+00 -0.1760629E+00 -0.3259151E-01
157 2.957099 2.058384 -0.829160 0.1120182E+00 0.4348589E+00 0.6176733E+00 0.4124893E+01 0.2592921E-01 0.1472159E+00 -0.1857171E+00 -0.3850119E-01
158 1.691673 1.788962 -0.525382 0.4255094E-01 0.1787421E+00 0.7440449E-01 0.1999409E+01 0.1568148E-01 0.4468112E-01 -0.4467671E-01 0.4402743E-05
159 3.123076 3.291415 0.066687 0.2411685E+00 0.8614984E+00 0.3079389E+01 0.7474114E+01 0.2447546E-02 0.4118721E+00 -0.6083696E+00 -0.1964975E+00
160 1.762605 -2.839491 -0.583441 0.1535009E+00 0.6417508E+00 0.1310786E+01 0.4725324E+01 0.3157407E-01 0.2333118E+00 -0.3061859E+00 -0.7287411E-01
161 1.949163 -3.041600 0.869373 0.1476332E+00 0.5734230E+00 0.1132194E+01 0.4955772E+01 0.6526126E-01 0.2139769E+00 -0.2845980E+00 -0.7062114E-01
163 1.952643 3.038855 -0.870975 0.1421022E+00 0.5548646E+00 0.1045374E+01 0.4805747E+01 0.6008022E-01 0.2035832E+00 -0.2684503E+00 -0.6486707E-01
164 1.863803 0.544906 2.723429 0.1079194E+00 0.4465023E+00 0.6054046E+00 0.3775333E+01 0.1084549E-01 0.1446543E+00 -0.1776831E+00 -0.3302875E-01
165 2.041221 0.832269 -2.947412 0.1174353E+00 0.4554378E+00 0.6837582E+00 0.4261036E+01 0.2943002E-01 0.1567662E+00 -0.1996729E+00 -0.4290673E-01
166 1.770741 0.545923 -1.690122 0.4274704E-01 0.1798033E+00 0.7524162E-01 0.2002898E+01 0.9039810E-02 0.4497255E-01 -0.4499426E-01 -0.2171202E-04
167 2.813238 -0.569040 -1.760520 0.1473445E+00 0.6146828E+00 0.1196593E+01 0.4608065E+01 0.2577797E-01 0.2204679E+00 -0.2872651E+00 -0.6679720E-01
169 2.731972 -1.872638 -0.548068 0.1143223E+00 0.4727455E+00 0.6866496E+00 0.3925282E+01 0.6957182E-02 0.1561100E+00 -0.1940337E+00 -0.3792367E-01
170 2.747397 1.876790 0.549230 0.1166046E+00 0.4827235E+00 0.7179391E+00 0.3972899E+01 0.6441371E-02 0.1603627E+00 -0.2000446E+00 -0.3968186E-01
171 2.906347 0.003011 0.003219 0.5237166E-02 0.2099568E-01 0.6056303E-03 0.5183748E+00 0.3044936E+01 0.3952764E-02 -0.2656609E-02 0.1296155E-02
172 3.040460 -0.874322 1.941985 0.1540670E+00 0.5985313E+00 0.1242688E+01 0.5097715E+01 0.7062425E-01 0.2268861E+00 -0.3041394E+00 -0.7725330E-01
173 3.279411 0.055659 3.110125 0.2404645E+00 0.8625315E+00 0.3069657E+01 0.7428877E+01 0.1035563E-02 0.4107402E+00 -0.6058476E+00 -0.1951074E+00
174 3.278956 -0.055189 -3.112172 0.2407090E+00 0.8606106E+00 0.3068434E+01 0.7458079E+01 0.1768239E-02 0.4108727E+00 -0.6065927E+00 -0.1957200E+00
175 2.824234 0.575882 1.757992 0.1467556E+00 0.6128962E+00 0.1188898E+01 0.4590756E+01 0.2588129E-01 0.2193851E+00 -0.2855461E+00 -0.6616101E-01
177 3.036820 0.876689 -1.943937 0.1513029E+00 0.5880258E+00 0.1194674E+01 0.5034566E+01 0.6720792E-01 0.2213566E+00 -0.2957067E+00 -0.7435011E-01
178 2.951342 -2.058154 0.829323 0.1084348E+00 0.4202186E+00 0.5746389E+00 0.4043454E+01 0.2313099E-01 0.1408337E+00 -0.1766128E+00 -0.3577906E-01
179 -3.132423 3.257374 -0.058014 0.2520696E+00 0.9191847E+00 0.3432988E+01 0.7540693E+01 0.1384315E-02 0.4420012E+00 -0.6542062E+00 -0.2122050E+00
180 -2.958576 -2.024583 -0.845546 0.1315016E+00 0.5160259E+00 0.8978492E+00 0.4541087E+01 0.2311398E-01 0.1836426E+00 -0.2382787E+00 -0.5463612E-01
181 -1.759591 -0.528655 -1.702818 0.4833180E-01 0.1967365E+00 0.9427816E-01 0.2246207E+01 0.1611621E-01 0.5120238E-01 -0.5322063E-01 -0.2018249E-02
182 -1.852540 -0.546443 2.760573 0.1334093E+00 0.5577061E+00 0.9859635E+00 0.4303794E+01 0.1104347E-01 0.1929615E+00 -0.2464965E+00 -0.5353500E-01
183 1.780087 -0.538701 1.683834 0.4383939E-01 0.1844146E+00 0.7999757E-01 0.2036692E+01 0.1413104E-01 0.4638558E-01 -0.4666752E-01 -0.2819387E-03
184 2.046601 -0.832378 2.946094 0.1147508E+00 0.4428215E+00 0.6485958E+00 0.4216742E+01 0.2762224E-01 0.1516062E+00 -0.1925071E+00 -0.4090088E-01
185 3.114337 -3.288432 -0.068311 0.2404868E+00 0.8618944E+00 0.3068568E+01 0.7435520E+01 0.1472899E-02 0.4106754E+00 -0.6058772E+00 -0.1952018E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 138 1 13 2.403110 2.405020 32
2 122 1 24 1.915227 1.915793 27
3 121 1 26 1.982507 1.983078 27
4 155 1 33 1.906620 1.907431 28
5 137 1 39 2.003433 2.004242 27
6 135 1 41 1.715019 1.715035 25
7 84 2 14 2.419705 2.421243 30
8 139 2 21 1.880758 1.881369 27
9 136 2 28 2.012463 2.013041 26
10 107 2 36 1.917301 1.918085 28
11 111 2 37 2.001230 2.002184 28
12 133 2 42 1.714980 1.714994 23
13 128 3 15 2.368168 2.369947 30
14 115 3 23 1.914237 1.914678 28
15 124 3 25 1.963302 1.963669 26
16 142 3 34 1.911934 1.912610 26
17 145 3 40 1.978611 1.979268 28
18 146 3 43 1.725719 1.725723 22
19 116 4 16 2.417328 2.418854 31
20 141 4 22 1.883264 1.883866 27
21 106 4 27 2.012933 2.013523 28
22 118 4 35 1.918302 1.919081 27
23 123 4 38 1.998399 1.999339 27
24 147 4 44 1.714893 1.714907 24
25 153 5 13 2.403571 2.405488 30
26 169 5 18 1.998218 1.998838 26
27 160 5 28 1.878496 1.879107 26
28 178 5 29 2.032390 2.033161 27
29 161 5 39 1.906617 1.907399 26
30 185 5 45 1.715986 1.716002 23
31 158 6 15 2.414608 2.416218 30
32 170 6 20 1.989946 1.990526 31
33 151 6 27 1.880339 1.880947 27
34 157 6 31 2.018993 2.019787 28
35 163 6 40 1.921100 1.921915 27
36 159 6 46 1.714973 1.714986 24
37 61 7 16 2.381956 2.383697 30
38 90 7 19 1.970796 1.971157 27
39 97 7 25 1.914032 1.914471 27
40 74 7 32 1.971029 1.971699 27
41 98 7 38 1.911909 1.912572 28
42 179 7 47 1.725229 1.725233 23
43 70 8 14 2.378286 2.380016 30
44 75 8 17 1.979576 1.979916 27
45 104 8 26 1.904346 1.904822 27
46 180 8 30 1.976483 1.977147 27
47 86 8 37 1.909737 1.910390 28
48 72 8 48 1.725934 1.725938 23
49 181 9 14 2.382307 2.384050 30
50 82 9 19 1.905858 1.906289 28
51 99 9 23 1.956974 1.957339 27
52 76 9 30 1.922592 1.923277 27
53 95 9 36 1.980271 1.980939 27
54 66 9 49 1.724974 1.724978 23
55 100 10 16 2.380648 2.382374 30
56 78 10 17 1.901154 1.901578 27
57 182 10 24 1.958936 1.959329 27
58 73 10 32 1.924847 1.925521 26
59 102 10 35 1.981219 1.981890 28
60 65 10 50 1.725110 1.725114 22
61 183 11 13 2.401517 2.403434 31
62 175 11 20 1.896173 1.896795 28
63 164 11 22 2.021343 2.021848 28
64 172 11 29 1.889482 1.890219 26
65 184 11 33 2.009854 2.010685 29
66 173 11 51 1.716012 1.716028 24
67 166 12 15 2.412996 2.414602 31
68 167 12 18 1.894799 1.895425 28
69 156 12 21 2.023672 2.024169 26
70 177 12 31 1.896577 1.897314 29
71 165 12 34 1.999641 2.000564 28
72 174 12 52 1.715701 1.715718 24
73 148 13 53 1.690405 1.690407 24
74 129 14 53 1.699667 1.699672 23
75 150 15 53 1.694787 1.694792 25
76 132 16 53 1.699945 1.699947 21
77 64 17 19 3.254268 3.263160 35
78 171 18 20 3.275162 3.284107 35
79 149 21 23 3.264390 3.273817 35
80 130 22 24 3.270444 3.284020 35
81 125 25 27 3.262217 3.271432 35
82 113 26 28 3.264815 3.273779 35

Timing

Factor
Cpu 175700.58
System 437.48
Elapsed 176854.19


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