GENERAL INFO

Title: /AsMoW As01Mo03W08O39-3H-iso-2540233
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115713
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo3O39W8
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: -4
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 0.75
System 0.06
Elapsed 1.20

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.07
Elapsed 1.96

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.46
System 0.08
Elapsed 1.88

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.32

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.06
Elapsed 3.03

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -377.2462 eV
Kinetic Energy 409.6338 eV
Coulomb (Steric+OrbInt) Energy -86.2356 eV
XC Energy -377.4003 eV
Solvation -18.6825 eV
Total Bonding Energy -449.9309 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000070861
Orthogonalized Fragments: 0.00042054494367
SCF: 0.00028783455977

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
-0.80512304 -1.50269929 -2.28112924 2.84778491

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.48702967 6.07321249 2.14593517 9.84694690 9.64192868 4.64008277

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.452091 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.273 41.446 225.223 315.942
Internal Energy (kcal.mol-1): 0.889 0.889 139.399 141.176
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.069 225.030
G (kJ.mol-1 // kcal.mol-1) -43212.7 // -10328.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.084684 -2.567288 2.507943
W -0.081677 2.536516 2.556079
W 2.486321 -2.598240 0.013024
W 2.558455 2.529559 -0.055277
W -2.560890 2.519004 0.145031
W -2.571934 -0.079785 -2.567529
W -2.531955 0.111652 2.600401
W 2.617718 0.106732 -2.547017
As -0.062652 -0.059796 -0.055998
Mo 0.132668 2.533844 -2.531210
Mo -2.678034 -2.514624 -0.109636
Mo 2.581067 -0.183436 2.584724
O 0.935742 -1.029183 0.933499
O -1.076278 -0.982657 -1.031112
O 0.979408 0.933800 -0.972246
O -0.974984 0.954817 0.988057
O -3.025537 -1.142938 1.216870
O 3.068247 -1.120959 -1.110138
O -3.012132 1.105006 -1.101715
O 3.004970 1.199067 1.198597
O 1.354790 -1.224997 -3.080416
O 1.143626 1.190137 2.998810
O -1.164480 1.079467 -3.029697
O -1.147535 -1.125417 3.041598
O -1.174997 2.938412 -1.175537
O -1.183073 -2.982057 1.182822
O 1.109447 3.036826 1.115482
O 1.217164 -3.075494 -1.164794
O 3.411796 -1.475770 1.554014
O -3.520487 -1.519294 -1.467783
O 3.421256 1.546377 -1.474278
O -3.429892 1.504658 1.544276
O 1.465679 -1.477369 3.440893
O 1.532188 1.458874 -3.413004
O -1.526951 1.555153 3.425753
O -1.917916 -1.606423 -3.554112
O -1.598101 -3.559114 -1.375841
O -1.522694 3.406033 1.490936
O 1.542023 -3.399852 1.559167
O 1.509038 3.390676 -1.527356
O -0.224354 -3.754550 3.730229
O 3.885577 -0.110906 -3.706980
O -0.200263 3.700156 -3.749456
O 0.226201 3.766253 3.734997
O 3.760110 -3.760961 -0.207399
O 3.726667 3.768891 0.250277
O -3.760088 3.717964 -0.201014
O -3.895061 -3.669651 0.271880
O -3.818019 0.378283 -3.680117
O -3.725720 -0.192496 3.815104
O 3.743285 0.176319 3.801974
H -1.584203 -2.345467 -2.986302
H -0.619820 -3.408651 -1.248565
H 1.167797 -1.968100 -2.425608

Total CPs

Type CP Number
3,-3 54
3,+1 38
3,+3 10
3,-1 81

CP type: (3,-3) Atom

CP # x y z rho
1 0.084684 -2.567288 2.507943 0.4361414E+07
2 -0.081677 2.536516 2.556079 0.4361414E+07
3 2.486321 -2.598240 0.013024 0.4361414E+07
4 2.558455 2.529559 -0.055277 0.4361414E+07
5 -2.560890 2.519004 0.145031 0.4361414E+07
6 -2.571934 -0.079785 -2.567529 0.4361414E+07
7 -2.531955 0.111652 2.600401 0.4361414E+07
8 2.617718 0.106732 -2.547017 0.4361414E+07
9 -0.062652 -0.059796 -0.055998 0.4276082E+05
10 0.132668 2.533844 -2.531210 0.1240648E+06
11 -2.678034 -2.514624 -0.109636 0.1240649E+06
12 2.581067 -0.183436 2.584724 0.1240649E+06
13 0.935742 -1.029183 0.933499 0.3190159E+03
14 -1.076278 -0.982657 -1.031112 0.3190903E+03
15 0.979408 0.933800 -0.972246 0.3190173E+03
16 -0.974984 0.954817 0.988057 0.3189915E+03
17 -3.025537 -1.142938 1.216870 0.3189369E+03
18 3.068247 -1.120959 -1.110138 0.3188516E+03
19 -3.012132 1.105006 -1.101715 0.3188759E+03
20 3.004970 1.199067 1.198597 0.3189330E+03
21 1.354790 -1.224997 -3.080416 0.3187403E+03
22 1.143626 1.190137 2.998810 0.3189505E+03
23 -1.164480 1.079467 -3.029697 0.3189416E+03
24 -1.147535 -1.125417 3.041598 0.3188807E+03
25 -1.174997 2.938412 -1.175537 0.3189425E+03
26 -1.183073 -2.982057 1.182822 0.3189418E+03
27 1.109447 3.036826 1.115482 0.3188726E+03
28 1.217164 -3.075494 -1.164794 0.3191669E+03
29 3.411796 -1.475770 1.554014 0.3191306E+03
30 -3.520487 -1.519294 -1.467783 0.3190776E+03
31 3.421256 1.546377 -1.474278 0.3189790E+03
32 -3.429892 1.504658 1.544276 0.3189709E+03
33 1.465679 -1.477369 3.440893 0.3190411E+03
34 1.532188 1.458874 -3.413004 0.3190322E+03
35 -1.526951 1.555153 3.425753 0.3189667E+03
36 -1.917916 -1.606423 -3.554112 0.3187442E+03
37 -1.598101 -3.559114 -1.375841 0.3188039E+03
38 -1.522694 3.406033 1.490936 0.3189795E+03
39 1.542023 -3.399852 1.559167 0.3189589E+03
40 1.509038 3.390676 -1.527356 0.3190618E+03
41 -0.224354 -3.754550 3.730229 0.3193638E+03
42 3.885577 -0.110906 -3.706980 0.3193533E+03
43 -0.200263 3.700156 -3.749456 0.3195221E+03
44 0.226201 3.766253 3.734997 0.3193611E+03
45 3.760110 -3.760961 -0.207399 0.3193268E+03
46 3.726667 3.768891 0.250277 0.3193673E+03
47 -3.760088 3.717964 -0.201014 0.3193670E+03
48 -3.895061 -3.669651 0.271880 0.3195108E+03
49 -3.818019 0.378283 -3.680117 0.3193630E+03
50 -3.725720 -0.192496 3.815104 0.3193687E+03
51 3.743285 0.176319 3.801974 0.3195026E+03
52 -1.584203 -2.345467 -2.986302 0.4493942E+00
53 -0.619820 -3.408651 -1.248565 0.4403047E+00
54 1.167797 -1.968100 -2.425608 0.4280940E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.130828 2.155898 1.323169 0.2871516E-01 0.1148332E+00 0.1850309E-01 0.1615837E+01 -0.4768285E+01 0.2687020E-01 -0.2503209E-01 0.1838110E-02
56 -2.178477 1.167993 1.295096 0.2860638E-01 0.1144474E+00 0.1875129E-01 0.1611061E+01 -0.5776068E+01 0.2675715E-01 -0.2490244E-01 0.1854712E-02
58 -1.531093 -2.051430 -1.958593 0.1038724E-01 0.4559864E-01 0.1383203E-02 0.7472992E+00 -0.1262835E+01 0.9019600E-02 -0.6639540E-02 0.2380061E-02
60 -1.706092 -0.549197 0.548687 0.8957825E-02 0.3396384E-01 0.9729237E-03 0.7839120E+00 -0.1513731E+01 0.6770001E-02 -0.5049042E-02 0.1720959E-02
61 -2.918412 -0.226153 -0.151164 0.5645619E-02 0.2367407E-01 0.5756910E-03 0.5210262E+00 -0.2045525E+01 0.4459628E-02 -0.3000740E-02 0.1458888E-02
62 -0.643126 -1.661365 0.487361 0.9136307E-02 0.3468006E-01 0.1036497E-02 0.7933859E+00 -0.1543170E+01 0.6926454E-02 -0.5182894E-02 0.1743560E-02
63 -0.530813 0.551519 -1.677426 0.9168682E-02 0.3540124E-01 0.1061252E-02 0.7818191E+00 -0.1519039E+01 0.7053429E-02 -0.5256550E-02 0.1796879E-02
66 -1.686192 0.546977 -0.485665 0.1000731E-01 0.3881244E-01 0.1256091E-02 0.8250962E+00 -0.1499335E+01 0.7803073E-02 -0.5903036E-02 0.1900037E-02
69 -2.918891 0.149569 0.221434 0.5713825E-02 0.2371375E-01 0.6327786E-03 0.5306699E+00 -0.2846830E+01 0.4476632E-02 -0.3024827E-02 0.1451805E-02
78 2.157079 -1.320736 1.141546 0.2590615E-01 0.1041724E+00 0.1576957E-01 0.1500371E+01 -0.7537529E+01 0.2387444E-01 -0.2170580E-01 0.2168646E-02
82 -1.752563 1.681162 -1.758321 0.1206408E-01 0.6011588E-01 0.2416258E-02 0.7274129E+00 -0.1260159E+01 0.1184136E-01 -0.8653746E-02 0.3187612E-02
84 -2.193900 -2.210722 -2.052871 0.1045555E-01 0.4633459E-01 0.1409389E-02 0.7435090E+00 -0.1253415E+01 0.9157856E-02 -0.6732064E-02 0.2425791E-02
87 -2.274737 -1.268376 -1.185121 0.2894408E-01 0.1205090E+00 0.2139456E-01 0.1560246E+01 -0.1015867E+02 0.2791916E-01 -0.2571106E-01 0.2208097E-02
90 0.499644 1.664138 0.499545 0.8285476E-02 0.3278379E-01 0.8184342E-03 0.7130990E+00 -0.1396571E+01 0.6438052E-02 -0.4680156E-02 0.1757895E-02
91 0.550718 0.462187 1.669285 0.7878620E-02 0.3092641E-01 0.7514740E-03 0.6950786E+00 -0.1428594E+01 0.6050080E-02 -0.4368558E-02 0.1681522E-02
93 0.043828 -2.951184 0.041640 0.4953513E-02 0.1937521E-01 0.4473745E-03 0.5119437E+00 -0.3705111E+01 0.3642495E-02 -0.2441186E-02 0.1201309E-02
94 0.180884 -0.149154 2.946306 0.5363395E-02 0.2222582E-01 0.5227546E-03 0.5095126E+00 -0.2154183E+01 0.4176151E-02 -0.2795847E-02 0.1380305E-02
95 -1.762344 -1.728725 1.782302 0.1228478E-01 0.6168435E-01 0.2542995E-02 0.7306627E+00 -0.1259654E+01 0.1215866E-01 -0.8896234E-02 0.3262427E-02
97 -0.536865 -0.556375 1.664427 0.8751831E-02 0.3434630E-01 0.9144687E-03 0.7457012E+00 -0.1413508E+01 0.6791552E-02 -0.4996531E-02 0.1795022E-02
100 -0.554355 1.608004 -0.554765 0.8991393E-02 0.3459747E-01 0.9834092E-03 0.7743673E+00 -0.1478529E+01 0.6882544E-02 -0.5115719E-02 0.1766825E-02
104 0.477403 -0.758901 -1.759654 0.6227268E-02 0.2411150E-01 0.5712793E-03 0.6023998E+00 -0.1810516E+01 0.4623782E-02 -0.3219689E-02 0.1404093E-02
109 -1.203826 1.254444 2.184032 0.2845495E-01 0.1150136E+00 0.1914980E-01 0.1589011E+01 -0.6923312E+01 0.2678385E-01 -0.2481430E-01 0.1969554E-02
110 0.385735 -1.762636 -0.730548 0.7297936E-02 0.2778740E-01 0.7814830E-03 0.6809241E+00 -0.1888548E+01 0.5419613E-02 -0.3892376E-02 0.1527237E-02
112 -0.185904 -2.289415 -1.117072 0.7338665E-02 0.2898632E-01 0.8481981E-03 0.6588429E+00 -0.1844979E+01 0.5626780E-02 -0.4006979E-02 0.1619800E-02
113 -0.200259 2.895598 0.144454 0.5607314E-02 0.2319242E-01 0.6032168E-03 0.5258459E+00 -0.2735738E+01 0.4373555E-02 -0.2949005E-02 0.1424550E-02
114 0.169355 2.891139 -0.223553 0.5559257E-02 0.2326937E-01 0.5773745E-03 0.5166421E+00 -0.2238029E+01 0.4379142E-02 -0.2940942E-02 0.1438200E-02
116 -0.342677 -1.274803 -2.717110 0.3703517E-02 0.1461030E-01 0.1678421E-03 0.4181297E+00 -0.1388185E+01 0.2689593E-02 -0.1726609E-02 0.9629836E-03
126 1.673180 0.477198 0.568830 0.7599011E-02 0.2977452E-01 0.6901392E-03 0.6797725E+00 -0.1418242E+01 0.5805749E-02 -0.4167868E-02 0.1637881E-02
128 1.674934 -0.553621 -0.527755 0.8699458E-02 0.3429162E-01 0.9035074E-03 0.7394557E+00 -0.1404568E+01 0.6771817E-02 -0.4970729E-02 0.1801088E-02
131 0.335677 -1.597839 -1.636140 0.5997300E-02 0.2361602E-01 0.5391605E-03 0.5776519E+00 -0.1762036E+01 0.4504412E-02 -0.3104821E-02 0.1399591E-02
135 1.145411 1.281256 -2.169257 0.2808132E-01 0.1145666E+00 0.1881190E-01 0.1560454E+01 -0.6139307E+01 0.2654344E-01 -0.2444521E-01 0.2098223E-02
141 1.327657 -2.199197 1.090215 0.3007508E-01 0.1214071E+00 0.2080070E-01 0.1650873E+01 -0.4951894E+01 0.2858567E-01 -0.2681957E-01 0.1766102E-02
142 1.351565 -1.087333 2.143952 0.2596502E-01 0.1026984E+00 0.1390324E-01 0.1527674E+01 -0.3378339E+01 0.2365347E-01 -0.2163234E-01 0.2021131E-02
143 1.732187 1.782316 1.747960 0.1231709E-01 0.6156140E-01 0.2554638E-02 0.7353348E+00 -0.1271709E+01 0.1214641E-01 -0.8902469E-02 0.3243940E-02
150 1.897881 -1.783976 -1.722552 0.1446899E-01 0.6834538E-01 0.3551874E-02 0.8662325E+00 -0.1394424E+01 0.1385769E-01 -0.1062903E-01 0.3228657E-02
153 2.958880 -0.149435 0.229922 0.5199886E-02 0.2146732E-01 0.4903240E-03 0.5009854E+00 -0.2192985E+01 0.4026004E-02 -0.2685178E-02 0.1340826E-02
158 2.177403 1.182947 -1.237596 0.2796039E-01 0.1142552E+00 0.1911437E-01 0.1553493E+01 -0.8776533E+01 0.2643814E-01 -0.2431249E-01 0.2125657E-02
160 1.312219 2.141074 -1.135930 0.2740730E-01 0.1100445E+00 0.1739350E-01 0.1560110E+01 -0.6208023E+01 0.2549414E-01 -0.2347716E-01 0.2016976E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 0.991246 -1.164373 -1.223744 0.4652261E-02 0.1796104E-01 0.1467216E-03 0.4974185E+00 -0.5404931E+00 0.3365762E-02 -0.2241266E-02 0.1124497E-02
64 -2.353016 -0.011880 0.067247 0.5002935E-02 0.2059594E-01 0.2065830E-03 0.4896355E+00 -0.3336258E+00 0.3852845E-02 -0.2556704E-02 0.1296141E-02
68 0.063589 -0.040462 2.306555 0.4561292E-02 0.1866234E-01 0.1576865E-03 0.4632268E+00 -0.3728265E+00 0.3470593E-02 -0.2275603E-02 0.1194991E-02
74 -1.153637 -1.104799 1.130830 0.5345795E-02 0.2071088E-01 0.1559825E-03 0.5437948E+00 -0.2130485E+00 0.3921083E-02 -0.2664446E-02 0.1256637E-02
92 -1.117253 1.101988 -1.143132 0.5567971E-02 0.2160277E-01 0.1706173E-03 0.5579543E+00 -0.1843223E+00 0.4102686E-02 -0.2804678E-02 0.1298008E-02
96 -1.903587 -2.010498 -1.919593 0.9890186E-02 0.4444727E-01 0.8054042E-03 0.7064946E+00 -0.6302030E+00 0.8716285E-02 -0.6320752E-02 0.2395533E-02
99 -0.110681 -2.378679 -0.156733 0.4174016E-02 0.1667252E-01 0.1222973E-03 0.4472348E+00 -0.3941204E+00 0.3089442E-02 -0.2010754E-02 0.1078688E-02
107 -0.006848 2.272332 -0.020831 0.4734020E-02 0.1940735E-01 0.1712839E-03 0.4739113E+00 -0.2957004E+00 0.3617782E-02 -0.2383726E-02 0.1234056E-02
125 1.098547 1.051518 1.094272 0.4654409E-02 0.1823158E-01 0.1229265E-03 0.4904144E+00 -0.2544860E+00 0.3411139E-02 -0.2264384E-02 0.1146755E-02
146 2.318229 -0.019257 0.084121 0.4410744E-02 0.1805364E-01 0.1478342E-03 0.4527950E+00 -0.3516052E+00 0.3349547E-02 -0.2185686E-02 0.1163862E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 0.119298 -1.986771 -1.055706 0.7825557E-02 0.2997391E-01 0.1434900E-02 0.7091344E+00 0.6632949E+00 0.5881299E-02 -0.4269120E-02 0.1612179E-02
65 -2.841530 -1.789097 0.592309 0.1313691E+00 0.5508948E+00 0.9409073E+00 0.4246520E+01 0.1395318E-01 0.1892902E+00 -0.2408567E+00 -0.5156649E-01
67 -3.328546 -3.132715 0.093445 0.2373046E+00 0.8607312E+00 0.3007996E+01 0.7282087E+01 0.2017888E-02 0.4046185E+00 -0.5940543E+00 -0.1894357E+00
70 -1.790914 -0.550106 2.818044 0.1515900E+00 0.6360003E+00 0.1301092E+01 0.4669535E+01 0.1620283E-01 0.2297428E+00 -0.3004855E+00 -0.7074272E-01
71 -1.995798 2.974076 0.862219 0.1524770E+00 0.6028322E+00 0.1246784E+01 0.4974589E+01 0.4851060E-01 0.2254238E+00 -0.3001396E+00 -0.7471575E-01
72 -3.054892 -0.837795 -1.974420 0.1116885E+00 0.4262936E+00 0.6130091E+00 0.4187149E+01 0.2290161E-02 0.1454220E+00 -0.1842707E+00 -0.3884864E-01
73 -2.924232 0.003011 0.077213 0.5743660E-02 0.2319592E-01 0.7471835E-03 0.5472461E+00 0.2413161E+01 0.4394899E-02 -0.2990817E-02 0.1404082E-02
75 -1.719743 0.523869 1.756012 0.4729703E-01 0.1898210E+00 0.8796877E-01 0.2245563E+01 0.1214592E-01 0.4939747E-01 -0.5133968E-01 -0.1942212E-02
76 -3.178041 -0.052221 3.257786 0.2487877E+00 0.9085414E+00 0.3342041E+01 0.7464202E+01 0.1303042E-02 0.4339876E+00 -0.6408398E+00 -0.2068522E+00
77 -3.246175 0.166880 -3.169222 0.2471305E+00 0.9192916E+00 0.3340884E+01 0.7295196E+01 0.4283759E-02 0.4326491E+00 -0.6354754E+00 -0.2028262E+00
79 -1.842188 -1.711251 -0.555495 0.4421305E-01 0.1820453E+00 0.7944777E-01 0.2092591E+01 0.2041280E-01 0.4621366E-01 -0.4691598E-01 -0.7023225E-03
80 -2.785566 1.761886 -0.517910 0.1399209E+00 0.5914261E+00 0.1101868E+01 0.4393901E+01 0.1376018E-01 0.2068488E+00 -0.2658412E+00 -0.5899232E-01
81 -2.990110 0.851042 2.027415 0.1351326E+00 0.5329117E+00 0.9546401E+00 0.4601416E+01 0.3360571E-01 0.1909915E+00 -0.2487550E+00 -0.5776354E-01
83 -3.005994 1.967011 0.888755 0.1461664E+00 0.5723030E+00 0.1129284E+01 0.4883523E+01 0.3864221E-01 0.2118361E+00 -0.2805964E+00 -0.6876035E-01
85 -3.103945 -1.975673 -0.830726 0.1560572E+00 0.6133087E+00 0.1288330E+01 0.5082455E+01 0.8998828E-01 0.2320979E+00 -0.3108686E+00 -0.7877070E-01
86 -2.792910 0.548711 -1.783213 0.1411960E+00 0.6003818E+00 0.1135756E+01 0.4394299E+01 0.2871645E-02 0.2099910E+00 -0.2698866E+00 -0.5989556E-01
88 -1.816809 0.541367 -2.797994 0.1629315E+00 0.6749294E+00 0.1504209E+01 0.4962454E+01 0.1961490E-01 0.2520427E+00 -0.3353530E+00 -0.8331031E-01
89 -1.985727 0.878820 3.021034 0.1428014E+00 0.5651086E+00 0.1082340E+01 0.4757387E+01 0.3848394E-01 0.2062031E+00 -0.2711291E+00 -0.6492597E-01
98 -2.217228 -0.904955 -3.061863 0.1493725E+00 0.5692160E+00 0.1173560E+01 0.5090814E+01 0.1264385E+00 0.2156099E+00 -0.2889158E+00 -0.7330588E-01
101 -0.558579 2.728204 -1.811637 0.1358650E+00 0.5730327E+00 0.1012611E+01 0.4317969E+01 0.1941326E-01 0.1986028E+00 -0.2539475E+00 -0.5534466E-01
102 -1.626893 -2.743719 -2.391389 0.2250362E-01 0.7245595E-01 0.1824827E-01 0.1705924E+01 0.3694730E-01 0.1722617E-01 -0.1633836E-01 0.8878146E-03
103 -1.888948 -2.742736 0.567588 0.1054703E+00 0.4361137E+00 0.5747947E+00 0.3720180E+01 0.1765679E-01 0.1402865E+00 -0.1715446E+00 -0.3125808E-01
105 -0.548906 1.765256 -2.776023 0.1100707E+00 0.4614889E+00 0.6375082E+00 0.3774895E+01 0.6472112E-02 0.1495012E+00 -0.1836301E+00 -0.3412893E-01
106 -1.820290 2.725949 -0.555143 0.1329452E+00 0.5574259E+00 0.9792041E+00 0.4281018E+01 0.1118646E-01 0.1923356E+00 -0.2453147E+00 -0.5297910E-01
108 0.238998 -1.128719 -1.931321 0.6686275E-02 0.2642379E-01 0.1073022E-02 0.6188591E+00 0.2638314E+00 0.5085324E-02 -0.3564700E-02 0.1520624E-02
111 0.012455 -3.283560 -1.221409 0.2862907E-01 0.9174558E-01 0.3410819E-01 0.2012365E+01 0.3924864E-02 0.2298366E-01 -0.2303093E-01 -0.4726846E-04
115 -0.844686 2.978632 1.979411 0.1266623E+00 0.4986679E+00 0.8277471E+00 0.4414494E+01 0.1855394E-01 0.1748349E+00 -0.2250028E+00 -0.5016794E-01
117 -0.556446 -0.502253 -0.526931 0.1927386E+00 0.5314099E+00 0.1460974E+01 0.8339336E+01 0.2011922E-01 0.2732186E+00 -0.4135846E+00 -0.1403661E+00
118 -0.520871 1.710010 1.734986 0.4646038E-01 0.1868139E+00 0.8477225E-01 0.2214838E+01 0.1362334E-01 0.4837575E-01 -0.5004803E-01 -0.1672283E-02
119 -0.850981 2.004360 2.999610 0.1397647E+00 0.5517707E+00 0.1031760E+01 0.4700927E+01 0.3417352E-01 0.2000382E+00 -0.2621337E+00 -0.6209552E-01
120 -0.567535 -1.797022 2.776801 0.1296206E+00 0.5418643E+00 0.9254262E+00 0.4221946E+01 0.1214504E-01 0.1856325E+00 -0.2357988E+00 -0.5016638E-01
121 -0.276869 -1.395525 -3.245196 0.4245210E-02 0.1618159E-01 0.4450167E-03 0.4739771E+00 0.7289771E-01 0.3016502E-02 -0.1987608E-02 0.1028895E-02
122 -0.044523 3.157288 -3.183040 0.2384142E+00 0.8615778E+00 0.3029869E+01 0.7331716E+01 0.1900225E-02 0.4067981E+00 -0.5982018E+00 -0.1914037E+00
123 0.867800 1.952144 -2.975796 0.1252476E+00 0.4886917E+00 0.7900698E+00 0.4421068E+01 0.4597957E-01 0.1714711E+00 -0.2207692E+00 -0.4929815E-01
124 0.438490 0.418711 -0.497231 0.1824974E+00 0.4911567E+00 0.1286049E+01 0.8237983E+01 0.2230228E-02 0.2504486E+00 -0.3781081E+00 -0.1276595E+00
127 -0.501511 0.428073 0.446014 0.1776886E+00 0.4719906E+00 0.1196756E+01 0.8199347E+01 0.3611033E-02 0.2399157E+00 -0.3618338E+00 -0.1219181E+00
129 -0.081629 -3.209611 3.169212 0.2475532E+00 0.9111153E+00 0.3327053E+01 0.7381659E+01 0.3861179E-02 0.4320835E+00 -0.6363882E+00 -0.2043047E+00
130 0.860621 -2.992157 1.991059 0.1485384E+00 0.5833508E+00 0.1169820E+01 0.4921318E+01 0.5325882E-01 0.2168441E+00 -0.2878504E+00 -0.7100637E-01
132 0.499406 -1.760559 1.683731 0.5121758E-01 0.2074388E+00 0.1077847E+00 0.2346506E+01 0.1503731E-01 0.5485464E-01 -0.5784959E-01 -0.2994952E-02
133 0.816732 -1.977641 2.983719 0.1265589E+00 0.4979643E+00 0.8268315E+00 0.4414716E+01 0.2361165E-01 0.1745929E+00 -0.2246946E+00 -0.5010177E-01
134 0.544139 1.698502 -1.719782 0.4567515E-01 0.1900330E+00 0.8676707E-01 0.2116334E+01 0.7631279E-02 0.4842938E-01 -0.4935052E-01 -0.9211382E-03
136 0.574236 1.812494 2.776259 0.1660369E+00 0.6949481E+00 0.1578304E+01 0.4973571E+01 0.2155534E-01 0.2598402E+00 -0.3459435E+00 -0.8610322E-01
137 0.552169 2.787438 1.785466 0.1416319E+00 0.5923394E+00 0.1124609E+01 0.4476904E+01 0.8817704E-02 0.2092168E+00 -0.2703488E+00 -0.6113198E-01
138 -0.045815 2.897046 -0.010940 0.5642915E-02 0.2268991E-01 0.7243175E-03 0.5431914E+00 0.2407446E+01 0.4295192E-02 -0.2917906E-02 0.1377286E-02
139 0.084256 3.202056 3.194126 0.2480927E+00 0.9045642E+00 0.3317694E+01 0.7462147E+01 0.3482498E-02 0.4320103E+00 -0.6378796E+00 -0.2058693E+00
140 0.416093 -0.528121 0.420154 0.1822089E+00 0.4891196E+00 0.1279479E+01 0.8250509E+01 0.3586238E-02 0.2496652E+00 -0.3770505E+00 -0.1273853E+00
144 1.203645 -2.320181 -1.997256 0.4751986E-01 0.1266291E+00 0.9370275E-01 0.3392643E+01 0.1399532E-01 0.3900516E-01 -0.4635304E-01 -0.7347881E-02
145 1.210375 -1.800512 -2.570665 0.3060260E+00 -0.1524603E+01 0.5157573E+01 -0.6281359E+01 0.3299593E-02 0.1449236E+00 -0.6709980E+00 -0.5260744E+00
147 0.861549 2.966914 -1.988021 0.1471475E+00 0.5773581E+00 0.1131460E+01 0.4895038E+01 0.6823148E-01 0.2139843E+00 -0.2836290E+00 -0.6964474E-01
148 1.761501 0.510928 -1.725233 0.4450308E-01 0.1778546E+00 0.7569955E-01 0.2165367E+01 0.1734248E-01 0.4568913E-01 -0.4691460E-01 -0.1225467E-02
149 1.821652 0.536937 2.785004 0.1050776E+00 0.4407170E+00 0.5782659E+00 0.3658503E+01 0.1291635E-01 0.1406347E+00 -0.1710901E+00 -0.3045543E-01
151 1.676342 -1.776270 0.465418 0.4769014E-01 0.1903907E+00 0.8999045E-01 0.2269943E+01 0.1252209E-01 0.4973912E-01 -0.5188057E-01 -0.2141447E-02
152 -0.595713 -2.770383 1.797173 0.1630135E+00 0.6834828E+00 0.1516152E+01 0.4904465E+01 0.2556428E-01 0.2535854E+00 -0.3363000E+00 -0.8271466E-01
154 1.977859 -0.866106 3.018322 0.1456490E+00 0.5673434E+00 0.1102223E+01 0.4897185E+01 0.5421196E-01 0.2103233E+00 -0.2788108E+00 -0.6848745E-01
155 1.990231 2.967495 -0.833005 0.1231649E+00 0.4851302E+00 0.7807653E+00 0.4330783E+01 0.1852975E-01 0.1683964E+00 -0.2155103E+00 -0.4711389E-01
156 2.838977 -0.549387 -1.780519 0.1393651E+00 0.5750331E+00 0.1068372E+01 0.4489282E+01 0.1700713E-01 0.2034008E+00 -0.2630432E+00 -0.5964248E-01
157 2.029014 0.825820 -2.989686 0.1448364E+00 0.5682225E+00 0.1112393E+01 0.4844222E+01 0.3798955E-01 0.2093953E+00 -0.2767349E+00 -0.6733962E-01
159 1.731206 1.696409 -0.505083 0.4381378E-01 0.1741664E+00 0.7263263E-01 0.2154435E+01 0.1610324E-01 0.4466232E-01 -0.4578304E-01 -0.1120722E-02
161 2.785769 0.543575 1.852419 0.1122697E+00 0.4693550E+00 0.6681712E+00 0.3836034E+01 0.1277046E-01 0.1532451E+00 -0.1891514E+00 -0.3590632E-01
162 3.175136 -3.227577 -0.105665 0.2431890E+00 0.8929881E+00 0.3195406E+01 0.7311513E+01 0.1108279E-01 0.4208769E+00 -0.6185069E+00 -0.1976299E+00
163 1.976856 -3.003509 0.834747 0.1300884E+00 0.5047435E+00 0.8721237E+00 0.4559739E+01 0.2430316E-01 0.1800197E+00 -0.2338535E+00 -0.5383382E-01
164 2.956297 -1.996650 0.823783 0.9217845E-01 0.3659271E+00 0.4118582E+00 0.3542155E+01 0.7733932E-02 0.1149950E+00 -0.1385081E+00 -0.2351318E-01
165 2.781228 -1.808824 -0.584057 0.1385167E+00 0.5724321E+00 0.1057367E+01 0.4464017E+01 0.1237964E-01 0.2018781E+00 -0.2606482E+00 -0.5877011E-01
166 2.999774 1.995053 -0.811478 0.1476672E+00 0.5834941E+00 0.1165741E+01 0.4872107E+01 0.3406178E-01 0.2157009E+00 -0.2855283E+00 -0.6982740E-01
167 2.780479 1.814439 0.615278 0.1619978E+00 0.6813580E+00 0.1506151E+01 0.4868773E+01 0.1974045E-01 0.2517837E+00 -0.3332279E+00 -0.8144421E-01
168 3.005072 -0.868885 2.025491 0.1700055E+00 0.6614181E+00 0.1540473E+01 0.5435531E+01 0.6764797E-01 0.2600346E+00 -0.3547147E+00 -0.9468010E-01
169 3.190833 3.200461 0.109464 0.2486676E+00 0.9034676E+00 0.3326921E+01 0.7500082E+01 0.1430990E-02 0.4329146E+00 -0.6399624E+00 -0.2070477E+00
170 3.303915 -0.010689 -3.174899 0.2475133E+00 0.8991658E+00 0.3290869E+01 0.7477749E+01 0.2830920E-02 0.4300167E+00 -0.6352419E+00 -0.2052252E+00
171 3.202696 0.008687 3.235883 0.2374220E+00 0.8434897E+00 0.2963223E+01 0.7437067E+01 0.3350456E-02 0.4019604E+00 -0.5930483E+00 -0.1910879E+00
172 3.027205 0.868939 -1.965051 0.1338729E+00 0.5419031E+00 0.9608096E+00 0.4454980E+01 0.2598718E-01 0.1909075E+00 -0.2463392E+00 -0.5543171E-01
173 1.946624 -0.612238 -2.803103 0.1568046E+00 0.5995069E+00 0.1305058E+01 0.5241035E+01 0.1140013E+00 0.2308360E+00 -0.3117953E+00 -0.8095929E-01
174 -3.209794 3.167780 -0.041512 0.2483471E+00 0.9098209E+00 0.3336565E+01 0.7431716E+01 0.2452258E-02 0.4333673E+00 -0.6392794E+00 -0.2059121E+00
175 -1.786414 -0.519037 -1.755751 0.5506175E-01 0.2221704E+00 0.1290488E+00 0.2471782E+01 0.1792657E-01 0.5990995E-01 -0.6427728E-01 -0.4367334E-02
176 -2.082705 -3.048591 -0.762576 0.1314887E+00 0.4733584E+00 0.8340934E+00 0.4949605E+01 0.1181449E+00 0.1765154E+00 -0.2346913E+00 -0.5817585E-01
177 -1.732502 1.699715 0.556202 0.4887758E-01 0.1970520E+00 0.9543285E-01 0.2284976E+01 0.1399506E-01 0.5160281E-01 -0.5394260E-01 -0.2339797E-02
178 1.783434 2.783516 0.569147 0.1431289E+00 0.6021321E+00 0.1154646E+01 0.4481950E+01 0.7692965E-02 0.2128023E+00 -0.2750715E+00 -0.6226924E-01
179 1.799566 -2.849255 -0.618508 0.2088773E+00 0.8074460E+00 0.2402966E+01 0.6275547E+01 0.4089275E-02 0.3457062E+00 -0.4895510E+00 -0.1438447E+00
180 -2.778099 -0.555948 1.859346 0.1428564E+00 0.6002030E+00 0.1150135E+01 0.4482096E+01 0.8568285E-02 0.2121241E+00 -0.2741975E+00 -0.6207339E-01
181 -0.838575 -3.440095 -1.274963 0.3188475E+00 -0.1655120E+01 0.5682962E+01 -0.6195674E+01 0.4141198E-02 0.1514210E+00 -0.7166221E+00 -0.5652011E+00
182 1.726095 -0.598892 1.727067 0.3653600E-01 0.1524026E+00 0.5099723E-01 0.1818957E+01 0.2767500E-01 0.3695102E-01 -0.3580137E-01 0.1149644E-02
183 -1.658362 -2.177655 -3.112225 0.3247455E+00 -0.1672698E+01 0.5907260E+01 -0.6320735E+01 0.1730743E-02 0.1617453E+00 -0.7416650E+00 -0.5799197E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 132 1 13 2.359860 2.361507 30
2 120 1 24 1.970315 1.970662 28
3 152 1 26 1.880209 1.880710 24
4 133 1 33 1.991348 1.992019 28
5 130 1 39 1.927998 1.928653 26
6 129 1 41 1.731785 1.731789 21
7 140 2 13 1.707515 1.707532 22
8 117 2 14 1.682248 1.682292 22
9 124 2 15 1.706644 1.706656 22
10 127 2 16 1.718092 1.718098 24
11 134 3 15 2.389033 2.390735 30
12 105 3 23 2.011540 2.012171 27
13 101 3 25 1.926529 1.927088 28
14 123 3 34 1.972759 1.973616 27
15 147 3 40 1.906902 1.907623 27
16 122 3 43 1.719084 1.719102 24
17 118 4 16 2.399679 2.401465 31
18 136 4 22 1.873530 1.873949 28
19 137 4 27 1.935047 1.935429 29
20 119 4 35 1.951467 1.952098 27
21 115 4 38 1.991763 1.992432 27
22 139 4 44 1.731153 1.731157 22
23 151 5 13 2.390294 2.391859 27
24 165 5 18 1.944862 1.945225 25
25 179 5 28 1.796048 1.796132 26
26 164 5 29 2.119220 2.119830 27
27 163 5 39 1.981121 1.981761 24
28 162 5 45 1.738691 1.738709 23
29 159 6 15 2.425009 2.426692 27
30 167 6 20 1.881962 1.882387 26
31 178 6 27 1.930705 1.931125 26
32 166 6 31 1.929932 1.930564 25
33 155 6 40 2.002453 2.003128 25
34 169 6 46 1.730325 1.730328 21
35 177 7 16 2.381695 2.383297 28
36 80 7 19 1.938398 1.938818 27
37 106 7 25 1.959720 1.960129 27
38 83 7 32 1.934411 1.935025 27
39 71 7 38 1.917324 1.917942 28
40 174 7 47 1.730702 1.730708 23
41 79 8 14 2.400346 2.402613 30
42 65 8 17 1.939562 1.940224 26
43 103 8 26 2.030727 2.031268 25
44 85 8 30 1.882810 1.883536 26
45 176 8 37 1.964813 1.966353 25
46 67 8 48 1.720697 1.720718 23
47 175 9 14 2.326530 2.328462 28
48 86 9 19 1.935488 1.935854 27
49 88 9 23 1.881062 1.881463 28
50 72 9 30 2.044842 2.045409 27
51 98 9 36 1.931764 1.933297 26
52 77 9 49 1.732168 1.732177 23
53 75 10 16 2.394731 2.396384 30
54 180 10 17 1.931781 1.932266 26
55 70 10 24 1.908302 1.908763 27
56 81 10 32 1.965237 1.965905 26
57 89 10 35 1.942919 1.943562 29
58 76 10 50 1.730053 1.730057 23
59 182 11 13 2.479703 2.481315 29
60 161 11 20 2.003087 2.003763 24
61 149 11 22 2.030863 2.031454 26
62 168 11 29 1.850027 1.850607 23
63 154 11 33 1.910858 1.911578 24
64 171 11 51 1.721009 1.721026 21
65 148 12 15 2.418265 2.419785 27
66 156 12 18 1.942890 1.943394 25
67 173 12 21 1.911284 1.912550 26
68 172 12 31 1.966982 1.967605 26
69 157 12 34 1.938194 1.938833 24
70 170 12 42 1.732151 1.732154 21
71 108 14 21 3.188803 3.217425 35
72 59 14 28 3.107687 3.113741 35
73 73 17 19 3.229438 3.237046 35
74 121 21 36 3.328735 3.334083 35
75 145 21 54 1.007939 1.008035 20
76 138 25 27 3.236841 3.243591 35
77 111 28 53 1.868829 1.869592 29
78 144 28 54 1.678812 1.682903 25
79 183 36 52 0.989929 0.990063 21
80 102 37 52 2.016610 2.031711 28
81 181 37 53 0.997935 0.998086 22

Timing

Factor
Cpu 290412.66
System 721.49
Elapsed 292626.19


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