GENERAL INFO

Title: /AsMoW As01Mo07W05O40-2H-iso-81480
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115836
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo7O40W5
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: -1
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.76
System 0.04
Elapsed 1.89

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.05
Elapsed 2.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.06
Elapsed 2.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.03
Elapsed 1.87

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.07
Elapsed 3.11

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -381.9386 eV
Kinetic Energy 408.0730 eV
Coulomb (Steric+OrbInt) Energy -122.1191 eV
XC Energy -347.0426 eV
Solvation -2.0186 eV
Total Bonding Energy -445.0459 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000082890
Orthogonalized Fragments: 0.00042435562650
SCF: 0.00024244451864

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
0.30563295 0.10620542 -0.66491268 0.73945924

Quadrupole moment

XX YY ZZ XY XZ YZ
25.17891031 -66.59805373 15.64432066 10.58097928 -9.84617641 -35.75988959

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.241469 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.093 41.288 232.142 322.522
Internal Energy (kcal.mol-1): 0.889 0.889 137.025 138.802
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 228.576 234.538
G (kJ.mol-1 // kcal.mol-1) -42759.5 // -10219.8

QTAIM

Geometry in the CP search

Atom x y z
W 0.110886 -2.621580 2.517458
W -0.089132 -2.630727 -2.478619
W 0.104906 2.618573 -2.459512
W 2.583977 -2.433258 0.140347
W -2.595868 -2.475627 -0.101339
Mo -0.103942 2.656530 2.474740
Mo 2.658571 2.475487 -0.114467
Mo -2.632821 2.456898 0.107634
Mo -2.460226 -0.168540 -2.678004
Mo -2.469432 0.089744 2.652438
Mo 2.477330 -0.071523 2.669385
Mo 2.479151 0.136588 -2.666244
O 0.990703 -0.988902 0.951063
O -0.966588 -0.990204 -0.993011
O 0.983333 0.979323 -0.992412
O -0.984370 0.975310 0.958746
O -2.978027 -1.105082 1.161254
O 2.986320 -1.164622 -1.125567
O -2.986230 1.177712 -1.141484
O 3.003209 1.132789 1.192111
O 1.138232 -1.182895 -2.989401
O 1.131933 1.181268 3.036722
O -1.114769 1.155376 -2.969792
O -1.135677 -1.196149 3.043738
O -1.156354 3.005907 -1.098042
O -1.166918 -2.984791 1.144534
O 1.184413 2.996728 1.146847
O 1.158049 -2.991678 -1.085153
O 3.389549 -1.501455 1.540776
O -3.395299 -1.458696 -1.546420
O 3.431067 1.459136 -1.543686
O -3.401560 1.529233 1.516023
O 1.481096 -1.544298 3.417245
O 1.501520 1.550153 -3.438158
O -1.497854 1.539070 3.399349
O -1.472175 -1.572125 -3.460052
O -1.543954 -3.400449 -1.499136
O -1.555990 3.401062 1.463992
O 1.542226 -3.395908 1.480347
O 1.560479 3.397595 -1.495976
O -0.192206 -3.842518 3.684170
O 0.256908 -3.851978 -3.634850
O -0.228905 3.823131 -3.639132
O 0.183772 3.859658 3.650956
O 3.874019 -3.704200 -0.242933
O 3.853203 3.653419 0.202247
O -3.888251 3.778814 -0.238328
O -3.815712 -3.644811 0.211373
O -3.653207 0.209058 -3.837685
O -3.688340 -0.192875 3.813295
O 3.671184 0.221309 3.852383
O 3.681264 -0.228988 -3.820189
As 0.001067 0.006073 -0.021730
H -4.323947 3.859609 -1.117420
H 4.079386 -4.453471 0.359872

Total CPs

Type CP Number
3,-3 55
3,+3 10
3,+1 38
3,-1 82

CP type: (3,-3) Atom

CP # x y z rho
1 0.110886 -2.621580 2.517458 0.4361414E+07
2 -0.089132 -2.630727 -2.478619 0.4361413E+07
3 0.104906 2.618573 -2.459512 0.4361413E+07
4 2.583977 -2.433258 0.140347 0.4361413E+07
5 -2.595868 -2.475627 -0.101339 0.4361413E+07
6 -0.103942 2.656530 2.474740 0.1240647E+06
7 2.658571 2.475487 -0.114467 0.1240647E+06
8 -2.632821 2.456898 0.107634 0.1240648E+06
9 -2.460226 -0.168540 -2.678004 0.1240646E+06
10 -2.469432 0.089744 2.652438 0.1240647E+06
11 2.477330 -0.071523 2.669385 0.1240647E+06
12 2.479151 0.136588 -2.666244 0.1240647E+06
13 0.990703 -0.988902 0.951063 0.3190181E+03
14 -0.966588 -0.990204 -0.993011 0.3190174E+03
15 0.983333 0.979323 -0.992412 0.3190332E+03
16 -0.984370 0.975310 0.958746 0.3190602E+03
17 -2.978027 -1.105082 1.161254 0.3189480E+03
18 2.986320 -1.164622 -1.125567 0.3190347E+03
19 -2.986230 1.177712 -1.141484 0.3191550E+03
20 3.003209 1.132789 1.192111 0.3190318E+03
21 1.138232 -1.182895 -2.989401 0.3189550E+03
22 1.131933 1.181268 3.036722 0.3190495E+03
23 -1.114769 1.155376 -2.969792 0.3189564E+03
24 -1.135677 -1.196149 3.043738 0.3189656E+03
25 -1.156354 3.005907 -1.098042 0.3189799E+03
26 -1.166918 -2.984791 1.144534 0.3188813E+03
27 1.184413 2.996728 1.146847 0.3190465E+03
28 1.158049 -2.991678 -1.085153 0.3189104E+03
29 3.389549 -1.501455 1.540776 0.3190896E+03
30 -3.395299 -1.458696 -1.546420 0.3190664E+03
31 3.431067 1.459136 -1.543686 0.3191415E+03
32 -3.401560 1.529233 1.516023 0.3191971E+03
33 1.481096 -1.544298 3.417245 0.3190652E+03
34 1.501520 1.550153 -3.438158 0.3191087E+03
35 -1.497854 1.539070 3.399349 0.3191524E+03
36 -1.472175 -1.572125 -3.460052 0.3190969E+03
37 -1.543954 -3.400449 -1.499136 0.3190083E+03
38 -1.555990 3.401062 1.463992 0.3191688E+03
39 1.542226 -3.395908 1.480347 0.3190190E+03
40 1.560479 3.397595 -1.495976 0.3190700E+03
41 -0.192206 -3.842518 3.684170 0.3194616E+03
42 0.256908 -3.851978 -3.634850 0.3194561E+03
43 -0.228905 3.823131 -3.639132 0.3194526E+03
44 0.183772 3.859658 3.650956 0.3196077E+03
45 3.874019 -3.704200 -0.242933 0.3187091E+03
46 3.853203 3.653419 0.202247 0.3195994E+03
47 -3.888251 3.778814 -0.238328 0.3188148E+03
48 -3.815712 -3.644811 0.211373 0.3194452E+03
49 -3.653207 0.209058 -3.837685 0.3196114E+03
50 -3.688340 -0.192875 3.813295 0.3196071E+03
51 3.671184 0.221309 3.852383 0.3196057E+03
52 3.681264 -0.228988 -3.820189 0.3196112E+03
53 0.001067 0.006073 -0.021730 0.4276080E+05
54 -4.323947 3.859609 -1.117420 0.4425882E+00
55 4.079386 -4.453471 0.359872 0.4394561E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.074539 -1.087070 1.148479 0.5174590E-02 0.1997109E-01 0.1450742E-03 0.5341601E+00 -0.1063530E+00 0.3773004E-02 -0.2553237E-02 0.1219767E-02
65 -1.138994 1.098155 -1.104126 0.5346895E-02 0.2107219E-01 0.1615168E-03 0.5346540E+00 -0.2391969E+00 0.3981462E-02 -0.2694877E-02 0.1286585E-02
74 -2.318608 -0.015775 -0.065003 0.4715609E-02 0.1958550E-01 0.1865005E-03 0.4665607E+00 -0.3875170E+00 0.3644993E-02 -0.2393611E-02 0.1251383E-02
86 0.015663 -0.014988 -2.321529 0.4927255E-02 0.2022736E-01 0.2024166E-03 0.4860516E+00 -0.3194553E+00 0.3780874E-02 -0.2504908E-02 0.1275966E-02
90 1.120296 -1.088235 -1.128182 0.5394606E-02 0.2133894E-01 0.1641848E-03 0.5358458E+00 -0.1920121E+00 0.4032923E-02 -0.2731110E-02 0.1301813E-02
100 0.023872 2.317342 0.012412 0.4769607E-02 0.1950178E-01 0.1827588E-03 0.4775402E+00 -0.3458731E+00 0.3638333E-02 -0.2401222E-02 0.1237111E-02
118 -0.022553 -2.304749 0.005777 0.5018811E-02 0.2081064E-01 0.2038895E-03 0.4871497E+00 -0.2881982E+00 0.3890852E-02 -0.2579045E-02 0.1311808E-02
128 0.003461 -0.010731 2.313427 0.4327427E-02 0.1740284E-01 0.1394534E-03 0.4550328E+00 -0.3071674E+00 0.3230426E-02 -0.2110142E-02 0.1120284E-02
131 1.103740 1.098471 1.130183 0.4999331E-02 0.1913747E-01 0.1343981E-03 0.5263183E+00 -0.9111160E-01 0.3609261E-02 -0.2434155E-02 0.1175106E-02
132 2.341378 0.046746 -0.034193 0.4640966E-02 0.1919974E-01 0.1822050E-03 0.4634453E+00 -0.4316718E+00 0.3570708E-02 -0.2341481E-02 0.1229227E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -0.530954 0.514586 -1.653008 0.9525265E-02 0.3700142E-01 0.1144312E-02 0.7971190E+00 -0.1502145E+01 0.7395843E-02 -0.5541330E-02 0.1854513E-02
59 -1.668841 0.503420 -0.588321 0.8607451E-02 0.3420840E-01 0.9657877E-03 0.7282347E+00 -0.1484200E+01 0.6739389E-02 -0.4926678E-02 0.1812710E-02
60 0.514062 -1.658308 -0.533627 0.9540617E-02 0.3808927E-01 0.1143769E-02 0.7764341E+00 -0.1432767E+01 0.7580453E-02 -0.5638590E-02 0.1941864E-02
61 -2.889492 -0.159612 -0.208585 0.5312312E-02 0.2231601E-01 0.5165458E-03 0.4994237E+00 -0.2065352E+01 0.4183717E-02 -0.2788430E-02 0.1395287E-02
62 -0.529118 -0.553815 1.669478 0.8000894E-02 0.3058409E-01 0.7498413E-03 0.7211326E+00 -0.1450728E+01 0.6016314E-02 -0.4386606E-02 0.1629708E-02
72 -2.142503 -1.071563 -1.411472 0.2899175E-01 0.1178812E+00 0.1896651E-01 0.1599408E+01 -0.3984442E+01 0.2750271E-01 -0.2553511E-01 0.1967597E-02
73 -1.734877 -1.723348 1.761914 0.1216799E-01 0.6150535E-01 0.2513283E-02 0.7212152E+00 -0.1243953E+01 0.1209917E-01 -0.8821996E-02 0.3277171E-02
79 -1.648095 -0.527739 0.509790 0.9247907E-02 0.3587230E-01 0.1054326E-02 0.7826957E+00 -0.1477612E+01 0.7148596E-02 -0.5329117E-02 0.1819480E-02
81 -0.176290 -0.205433 -2.863232 0.5523996E-02 0.2292685E-01 0.5659456E-03 0.5188292E+00 -0.2393768E+01 0.4316771E-02 -0.2901831E-02 0.1414941E-02
82 1.665706 -0.498229 -0.573315 0.9070292E-02 0.3601059E-01 0.1055355E-02 0.7548923E+00 -0.1468481E+01 0.7134437E-02 -0.5266226E-02 0.1868211E-02
83 -2.162312 1.015204 1.455394 0.2656095E-01 0.1069449E+00 0.1346171E-01 0.1523558E+01 -0.2325548E+01 0.2461319E-01 -0.2249015E-01 0.2123045E-02
88 -0.523528 -1.660653 0.520083 0.8991429E-02 0.3505889E-01 0.9889455E-03 0.7641810E+00 -0.1455486E+01 0.6959453E-02 -0.5154185E-02 0.1805268E-02
89 -1.731018 1.742385 -1.726217 0.1212317E-01 0.6059697E-01 0.2470027E-02 0.7275378E+00 -0.1264751E+01 0.1193644E-01 -0.8723630E-02 0.3212807E-02
91 -0.160231 2.898448 0.192214 0.5484941E-02 0.2288437E-01 0.5815606E-03 0.5136817E+00 -0.2656876E+01 0.4303866E-02 -0.2886638E-02 0.1417228E-02
95 0.206627 0.184561 -2.860646 0.5508833E-02 0.2288803E-01 0.5549236E-03 0.5173337E+00 -0.2251252E+01 0.4308036E-02 -0.2894065E-02 0.1413971E-02
99 -0.525723 1.663374 -0.534029 0.9234076E-02 0.3596445E-01 0.1049397E-02 0.7787455E+00 -0.1465367E+01 0.7161039E-02 -0.5330967E-02 0.1830073E-02
101 -1.318745 -2.168596 -1.142357 0.3006553E-01 0.1231517E+00 0.2192317E-01 0.1626626E+01 -0.6628436E+01 0.2887201E-01 -0.2695611E-01 0.1915903E-02
102 0.162870 -2.879733 0.193074 0.5787328E-02 0.2417260E-01 0.6546644E-03 0.5318061E+00 -0.2814148E+01 0.4564397E-02 -0.3085645E-02 0.1478753E-02
104 -1.213726 -1.248964 -2.202668 0.2753719E-01 0.1112489E+00 0.1800269E-01 0.1555428E+01 -0.7506069E+01 0.2575148E-01 -0.2369073E-01 0.2060755E-02
106 1.672877 0.532674 0.526134 0.8592723E-02 0.3318221E-01 0.9047192E-03 0.7486161E+00 -0.1480397E+01 0.6565399E-02 -0.4835246E-02 0.1730154E-02
107 -0.153490 0.149589 2.927151 0.5069562E-02 0.2083948E-01 0.4940014E-03 0.4947019E+00 -0.2919798E+01 0.3902802E-02 -0.2595734E-02 0.1307068E-02
108 0.542457 0.532482 1.667554 0.8052334E-02 0.3070159E-01 0.7703098E-03 0.7260870E+00 -0.1473380E+01 0.6045766E-02 -0.4416134E-02 0.1629631E-02
109 -1.051607 1.419128 2.144894 0.2680439E-01 0.1071727E+00 0.1539415E-01 0.1543615E+01 -0.3564102E+01 0.2475517E-01 -0.2271717E-01 0.2038000E-02
111 -0.216030 -2.875524 -0.184103 0.5709761E-02 0.2397250E-01 0.5970428E-03 0.5243200E+00 -0.2089099E+01 0.4519136E-02 -0.3045147E-02 0.1473989E-02
112 2.176463 1.107269 -1.358804 0.2764261E-01 0.1128608E+00 0.1853535E-01 0.1543009E+01 -0.7696174E+01 0.2606619E-01 -0.2391717E-01 0.2149017E-02
113 0.542843 -0.531193 -1.666682 0.9125486E-02 0.3546267E-01 0.1034081E-02 0.7743460E+00 -0.1481714E+01 0.7054627E-02 -0.5243587E-02 0.1811040E-02
120 -1.104352 2.168833 1.330475 0.2777741E-01 0.1140874E+00 0.1791223E-01 0.1538846E+01 -0.4360693E+01 0.2632968E-01 -0.2413752E-01 0.2192160E-02
121 0.214524 2.891786 -0.168803 0.5453473E-02 0.2262940E-01 0.5497499E-03 0.5145118E+00 -0.2309867E+01 0.4256696E-02 -0.2856041E-02 0.1400655E-02
123 0.100243 -0.108189 2.928677 0.5105971E-02 0.2083730E-01 0.5426911E-03 0.5006901E+00 -0.8059291E+01 0.3907593E-02 -0.2605861E-02 0.1301732E-02
127 1.452711 2.148482 -1.037052 0.2826540E-01 0.1136707E+00 0.1639964E-01 0.1589974E+01 -0.2847012E+01 0.2647567E-01 -0.2453367E-01 0.1941997E-02
134 2.142471 -0.963200 1.509265 0.2731456E-01 0.1100485E+00 0.1303607E-01 0.1551265E+01 -0.1969513E+01 0.2545452E-01 -0.2339691E-01 0.2057610E-02
135 1.743217 1.740632 1.766388 0.1187460E-01 0.5971813E-01 0.2374516E-02 0.7131903E+00 -0.1247068E+01 0.1172762E-01 -0.8525710E-02 0.3201911E-02
136 0.543680 1.669557 0.522379 0.8649067E-02 0.3320632E-01 0.9181939E-03 0.7562658E+00 -0.1497210E+01 0.6580754E-02 -0.4859927E-02 0.1720827E-02
139 1.238913 1.227120 -2.193049 0.2815414E-01 0.1152783E+00 0.1959834E-01 0.1557529E+01 -0.9872554E+01 0.2669427E-01 -0.2456897E-01 0.2125306E-02
143 1.340800 -1.105950 2.163097 0.2692383E-01 0.1081102E+00 0.1636975E-01 0.1541610E+01 -0.4838568E+01 0.2496268E-01 -0.2289783E-01 0.2064858E-02
153 1.734577 -1.736810 -1.726652 0.1224570E-01 0.6168374E-01 0.2553505E-02 0.7268001E+00 -0.1263526E+01 0.1214861E-01 -0.8876291E-02 0.3272322E-02
155 2.897175 0.184592 -0.184878 0.5151700E-02 0.2169248E-01 0.4773264E-03 0.4881518E+00 -0.1957238E+01 0.4056631E-02 -0.2690142E-02 0.1366489E-02
163 1.071768 -2.163956 1.369629 0.2999442E-01 0.1202074E+00 0.1869308E-01 0.1659904E+01 -0.3029669E+01 0.2834842E-01 -0.2664500E-01 0.1703420E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.776557 1.691124 0.523890 0.4644745E-01 0.1909296E+00 0.8652162E-01 0.2166089E+01 0.1376011E-01 0.4905371E-01 -0.5037501E-01 -0.1321305E-02
63 -2.718467 0.533169 -1.871144 0.8664107E-01 0.3556826E+00 0.3729127E+00 0.3286676E+01 0.2032383E-01 0.1079893E+00 -0.1270580E+00 -0.1906868E-01
64 0.043391 -0.050779 2.929228 0.5107280E-02 0.2064186E-01 0.5687706E-03 0.5056467E+00 0.8348211E+01 0.3875205E-02 -0.2589946E-02 0.1285260E-02
66 -3.256924 -3.109308 0.067436 0.2568730E+00 0.9320396E+00 0.3560183E+01 0.7674371E+01 0.2371982E-02 0.4533740E+00 -0.6737381E+00 -0.2203641E+00
67 -3.016352 1.951397 0.858732 0.1688799E+00 0.6455669E+00 0.1494330E+01 0.5507676E+01 0.5809874E-01 0.2557434E+00 -0.3500950E+00 -0.9435166E-01
68 -3.000880 -1.923864 -0.870672 0.1443055E+00 0.5648052E+00 0.1099561E+01 0.4843797E+01 0.3949149E-01 0.2081259E+00 -0.2750506E+00 -0.6692464E-01
69 -1.741711 -1.695901 -0.538639 0.4877145E-01 0.2000823E+00 0.9702171E-01 0.2242232E+01 0.1248304E-01 0.5204002E-01 -0.5405944E-01 -0.2019429E-02
70 -1.747688 0.533853 -2.811763 0.1413492E+00 0.5945985E+00 0.1101074E+01 0.4445068E+01 0.2144648E-01 0.2092260E+00 -0.2698025E+00 -0.6057641E-01
71 -2.933621 -0.845851 -2.064256 0.1311757E+00 0.5097683E+00 0.8724124E+00 0.4577863E+01 0.4393351E-01 0.1821968E+00 -0.2369515E+00 -0.5475471E-01
75 -3.298467 3.142490 -0.107038 0.1662526E+00 0.6311749E+00 0.1459952E+01 0.5487958E+01 0.1252343E+00 0.2495233E+00 -0.3412530E+00 -0.9172964E-01
76 -2.721097 -0.537340 1.861767 0.1200515E+00 0.5016871E+00 0.7696701E+00 0.4012910E+01 0.3618514E-02 0.1674989E+00 -0.2095760E+00 -0.4207712E-01
77 -1.681074 -0.568763 -1.797642 0.4431480E-01 0.1889409E+00 0.8307841E-01 0.2023960E+01 0.1802918E-01 0.4742385E-01 -0.4761248E-01 -0.1886253E-03
78 -3.099343 0.033413 -3.298437 0.2468815E+00 0.8798914E+00 0.3234172E+01 0.7609072E+01 0.5108087E-02 0.4256135E+00 -0.6312541E+00 -0.2056406E+00
80 -3.122699 -0.060598 3.273746 0.2465163E+00 0.8738823E+00 0.3214125E+01 0.7642514E+01 0.2589900E-02 0.4239245E+00 -0.6293784E+00 -0.2054539E+00
84 -1.693680 0.523447 1.769882 0.4198950E-01 0.1762803E+00 0.7231308E-01 0.1982944E+01 0.4286204E-01 0.4394480E-01 -0.4381952E-01 0.1252772E-03
85 -2.942265 0.841726 2.045406 0.1009398E+00 0.3978639E+00 0.5010647E+00 0.3790091E+01 0.3671152E-01 0.1291415E+00 -0.1588170E+00 -0.2967552E-01
87 -2.782253 -1.741380 0.573623 0.1535927E+00 0.6459983E+00 0.1340549E+01 0.4698937E+01 0.1422393E-01 0.2341458E+00 -0.3067920E+00 -0.7264620E-01
92 -1.847428 2.727697 -0.524360 0.1187713E+00 0.4912173E+00 0.7420532E+00 0.4025858E+01 0.2550257E-01 0.1642683E+00 -0.2057324E+00 -0.4146402E-01
93 -2.045910 2.932326 0.820350 0.1260258E+00 0.4845522E+00 0.7901252E+00 0.4505105E+01 0.1143025E-01 0.1717153E+00 -0.2222926E+00 -0.5057726E-01
94 -0.535191 1.780312 1.683998 0.4116854E-01 0.1729720E+00 0.6898231E-01 0.1955449E+01 0.6932497E-02 0.4292190E-01 -0.4260082E-01 0.3210864E-03
96 -0.833448 2.053032 2.941283 0.1141416E+00 0.4419427E+00 0.6432098E+00 0.4187809E+01 0.2153225E-01 0.1507726E+00 -0.1910595E+00 -0.4028692E-01
97 -1.944593 0.859140 3.025278 0.1506729E+00 0.5874490E+00 0.1185758E+01 0.5004587E+01 0.6736941E-01 0.2204057E+00 -0.2939490E+00 -0.7354340E-01
98 -2.023870 -2.947917 -0.841069 0.1306324E+00 0.5143316E+00 0.8884265E+00 0.4505970E+01 0.2006651E-01 0.1822871E+00 -0.2359912E+00 -0.5370415E-01
103 -1.926243 -0.912698 -3.071881 0.1547083E+00 0.6009841E+00 0.1254456E+01 0.5112181E+01 0.6783343E-01 0.2281782E+00 -0.3061103E+00 -0.7793214E-01
105 -0.519383 -1.770280 -1.699528 0.4852777E-01 0.1986893E+00 0.9571100E-01 0.2239181E+01 0.2481026E-01 0.5165245E-01 -0.5363256E-01 -0.1980115E-02
110 -0.864935 -3.021350 -1.945432 0.1532644E+00 0.6030136E+00 0.1255821E+01 0.5015969E+01 0.4721685E-01 0.2265314E+00 -0.3023093E+00 -0.7577795E-01
114 -0.540342 1.836767 -2.715991 0.1289156E+00 0.5395886E+00 0.9161406E+00 0.4201387E+01 0.1843035E-01 0.1843906E+00 -0.2338841E+00 -0.4949347E-01
115 0.005966 2.900510 0.031951 0.5523833E-02 0.2227878E-01 0.6934955E-03 0.5338951E+00 0.2424499E+01 0.4208736E-02 -0.2847776E-02 0.1360960E-02
116 0.018019 -2.886538 0.049026 0.5817567E-02 0.2357102E-01 0.7759267E-03 0.5501365E+00 0.2401430E+01 0.4468807E-02 -0.3044858E-02 0.1423948E-02
117 -0.571244 -2.798291 1.782647 0.1501290E+00 0.6361091E+00 0.1283741E+01 0.4593981E+01 0.1286202E-01 0.2277796E+00 -0.2965319E+00 -0.6875229E-01
119 -0.820562 -2.056250 -2.979850 0.1237884E+00 0.4876640E+00 0.7905677E+00 0.4344695E+01 0.1624856E-01 0.1695587E+00 -0.2172013E+00 -0.4764264E-01
122 -0.571330 2.805909 -1.731183 0.1565338E+00 0.6528221E+00 0.1390893E+01 0.4799159E+01 0.3136175E-01 0.2393452E+00 -0.3154849E+00 -0.7613970E-01
124 -0.872899 3.031619 1.933255 0.1423154E+00 0.5590117E+00 0.1058316E+01 0.4782029E+01 0.7802789E-01 0.2045524E+00 -0.2693518E+00 -0.6479946E-01
125 -0.550347 -1.860181 2.781598 0.1307320E+00 0.5492285E+00 0.9502339E+00 0.4225029E+01 0.1406713E-01 0.1882258E+00 -0.2391446E+00 -0.5091872E-01
126 0.006280 -0.019675 -2.870386 0.5577445E-02 0.2242954E-01 0.7001566E-03 0.5389127E+00 0.2209985E+01 0.4241904E-02 -0.2876425E-02 0.1365480E-02
129 0.560766 -1.856808 -2.735128 0.1310469E+00 0.5487003E+00 0.9497478E+00 0.4246092E+01 0.1675641E-01 0.1885264E+00 -0.2398777E+00 -0.5135131E-01
130 -0.464360 -0.473948 -0.489752 0.1872248E+00 0.5221293E+00 0.1406794E+01 0.8086753E+01 0.2927550E-02 0.2629520E+00 -0.3953717E+00 -0.1324197E+00
133 -0.474608 0.473179 0.449973 0.1877897E+00 0.5129457E+00 0.1386655E+01 0.8272965E+01 0.5058590E-02 0.2623069E+00 -0.3963773E+00 -0.1340705E+00
137 0.097755 -3.292507 -3.105345 0.2577474E+00 0.9362046E+00 0.3590475E+01 0.7683627E+01 0.2194908E-02 0.4557611E+00 -0.6774710E+00 -0.2217099E+00
138 0.534378 1.758446 -1.688977 0.4990319E-01 0.2044080E+00 0.1024843E+00 0.2280321E+01 0.2175757E-01 0.5348948E-01 -0.5587697E-01 -0.2387490E-02
140 0.873153 -3.018431 1.957729 0.1466342E+00 0.5861391E+00 0.1160278E+01 0.4793705E+01 0.5498307E-01 0.2147639E+00 -0.2829931E+00 -0.6822915E-01
141 0.543170 -1.767571 1.698440 0.4364070E-01 0.1759485E+00 0.7301689E-01 0.2118591E+01 0.1185415E-01 0.4485654E-01 -0.4572595E-01 -0.8694123E-03
142 0.578177 -2.804850 -1.733783 0.1527699E+00 0.6408431E+00 0.1329522E+01 0.4694521E+01 0.2840662E-01 0.2321593E+00 -0.3041079E+00 -0.7194855E-01
144 1.940076 -0.851385 3.041373 0.1390241E+00 0.5450677E+00 0.9987948E+00 0.4716785E+01 0.5229950E-01 0.1979683E+00 -0.2596696E+00 -0.6170133E-01
145 0.836905 -2.035760 2.976909 0.1364203E+00 0.5362982E+00 0.9749286E+00 0.4645207E+01 0.2412108E-01 0.1931837E+00 -0.2522929E+00 -0.5910916E-01
146 0.543598 1.875062 2.754503 0.1120263E+00 0.4650437E+00 0.6611465E+00 0.3857619E+01 0.1006683E-01 0.1522557E+00 -0.1882504E+00 -0.3599475E-01
147 0.841969 2.039115 -2.959276 0.1199129E+00 0.4715495E+00 0.7360568E+00 0.4261169E+01 0.1410216E-01 0.1623146E+00 -0.2067418E+00 -0.4442722E-01
148 0.580639 2.816568 1.769282 0.1521834E+00 0.6396280E+00 0.1290338E+01 0.4673382E+01 0.3085626E-01 0.2311558E+00 -0.3024045E+00 -0.7124876E-01
149 0.881768 3.014373 -1.935075 0.1549751E+00 0.6067441E+00 0.1282551E+01 0.5078212E+01 0.5010045E-01 0.2295063E+00 -0.3073266E+00 -0.7782030E-01
150 0.478023 -0.473973 0.444110 0.1821898E+00 0.4912538E+00 0.1285498E+01 0.8213229E+01 0.1098842E-01 0.2499915E+00 -0.3771695E+00 -0.1271780E+00
151 1.753592 -1.679225 0.529132 0.5794731E-01 0.2371365E+00 0.1426192E+00 0.2521565E+01 0.1017801E-01 0.6443754E-01 -0.6959097E-01 -0.5153424E-02
152 1.768579 -0.563391 -2.816574 0.1416957E+00 0.5971678E+00 0.1110698E+01 0.4444038E+01 0.2086915E-01 0.2101045E+00 -0.2709170E+00 -0.6081252E-01
154 1.702721 -0.524446 1.775951 0.3931168E-01 0.1648849E+00 0.6164975E-01 0.1899481E+01 0.2692809E-01 0.4053063E-01 -0.3984005E-01 0.6905836E-03
156 1.697505 0.547315 -1.792194 0.4417171E-01 0.1878513E+00 0.8238732E-01 0.2024756E+01 0.6785054E-02 0.4715659E-01 -0.4735036E-01 -0.1937667E-03
157 1.762672 0.595083 2.843987 0.1547188E+00 0.6481049E+00 0.1337727E+01 0.4741035E+01 0.2988903E-01 0.2360461E+00 -0.3100661E+00 -0.7401993E-01
158 2.013028 -2.925746 0.851600 0.1404839E+00 0.5538824E+00 0.1041936E+01 0.4723240E+01 0.2400289E-01 0.2013187E+00 -0.2641668E+00 -0.6284810E-01
159 1.820277 -2.714776 -0.508650 0.1328487E+00 0.5555543E+00 0.9689684E+00 0.4290245E+01 0.3199933E-01 0.1919034E+00 -0.2449182E+00 -0.5301480E-01
160 1.784246 1.694501 -0.544667 0.4270738E-01 0.1816072E+00 0.7597410E-01 0.1979938E+01 0.9642321E-02 0.4525000E-01 -0.4509819E-01 0.1518103E-03
161 1.877796 2.733340 0.545831 0.1110757E+00 0.4599217E+00 0.6465097E+00 0.3845575E+01 0.1289887E-01 0.1503479E+00 -0.1857154E+00 -0.3536750E-01
162 2.728195 -0.541533 -1.855441 0.9356072E-01 0.3842215E+00 0.4415528E+00 0.3458232E+01 0.1701967E-01 0.1194005E+00 -0.1427457E+00 -0.2334517E-01
164 1.950490 0.886404 -3.054302 0.1556838E+00 0.6050846E+00 0.1272864E+01 0.5131010E+01 0.7003150E-01 0.2302097E+00 -0.3091483E+00 -0.7893858E-01
165 2.738210 0.559533 1.885222 0.1203532E+00 0.4981532E+00 0.7681192E+00 0.4058319E+01 0.7602239E-02 0.1672616E+00 -0.2099848E+00 -0.4272325E-01
166 3.044777 1.927385 -0.871513 0.1438890E+00 0.5599914E+00 0.1073265E+01 0.4861959E+01 0.5959196E-01 0.2067759E+00 -0.2735539E+00 -0.6677801E-01
167 2.820472 1.763147 0.578787 0.1433160E+00 0.6013878E+00 0.1133754E+01 0.4497276E+01 0.2292263E-01 0.2129233E+00 -0.2754996E+00 -0.6257630E-01
168 2.779397 -1.749102 -0.540484 0.1821318E+00 0.7654582E+00 0.1911075E+01 0.5268272E+01 0.2744728E-01 0.2956031E+00 -0.3998417E+00 -0.1042386E+00
169 2.993925 -1.922280 0.892473 0.1749258E+00 0.6782483E+00 0.1653755E+01 0.5558798E+01 0.5343414E-01 0.2701349E+00 -0.3707078E+00 -0.1005729E+00
170 3.298092 3.106554 0.054490 0.2461809E+00 0.8734214E+00 0.3204014E+01 0.7629216E+01 0.1563476E-02 0.4232169E+00 -0.6280785E+00 -0.2048616E+00
171 2.939667 -0.820692 2.065735 0.1059686E+00 0.4196764E+00 0.5581946E+00 0.3896373E+01 0.3307824E-01 0.1380801E+00 -0.1712410E+00 -0.3316096E-01
172 3.123228 -0.058704 -3.283656 0.2469445E+00 0.8800309E+00 0.3236768E+01 0.7611103E+01 0.3047320E-02 0.4257554E+00 -0.6315030E+00 -0.2057477E+00
173 3.117180 0.084655 3.302894 0.2471306E+00 0.8696202E+00 0.3213206E+01 0.7711896E+01 0.9063289E-03 0.4243709E+00 -0.6313367E+00 -0.2069658E+00
174 -1.832347 -2.731674 0.558608 0.1316662E+00 0.5532614E+00 0.9634247E+00 0.4244305E+01 0.1530861E-01 0.1900523E+00 -0.2417893E+00 -0.5173698E-01
175 -1.761816 -0.592792 2.840237 0.1469552E+00 0.6212113E+00 0.1209724E+01 0.4539578E+01 0.2380652E-01 0.2210368E+00 -0.2867707E+00 -0.6573395E-01
176 0.049462 3.300584 3.104916 0.2463496E+00 0.8742640E+00 0.3213772E+01 0.7630568E+01 0.3515488E-02 0.4236745E+00 -0.6287829E+00 -0.2051085E+00
177 -0.075239 3.271093 -3.098863 0.2565531E+00 0.9351373E+00 0.3566093E+01 0.7633080E+01 0.2121960E-02 0.4532720E+00 -0.6727596E+00 -0.2194876E+00
178 0.473937 0.474885 -0.490226 0.1895869E+00 0.5311187E+00 0.1451579E+01 0.8117742E+01 0.1663401E-02 0.2681650E+00 -0.4035503E+00 -0.1353853E+00
179 2.064329 2.940934 -0.838702 0.1197571E+00 0.4661686E+00 0.7171640E+00 0.4301031E+01 0.2925092E-01 0.1612367E+00 -0.2059312E+00 -0.4469451E-01
180 2.961124 0.829872 -2.058595 0.1236399E+00 0.4789586E+00 0.7664983E+00 0.4414820E+01 0.3407511E-01 0.1679313E+00 -0.2161229E+00 -0.4819162E-01
181 3.264295 -3.127813 -0.031429 0.1788337E+00 0.6922296E+00 0.1762023E+01 0.5650826E+01 0.1246516E+00 0.2783578E+00 -0.3836582E+00 -0.1053004E+00
182 -0.052982 -3.283540 3.150009 0.2586726E+00 0.9318241E+00 0.3599290E+01 0.7765985E+01 0.3049095E-02 0.4568262E+00 -0.6806963E+00 -0.2238702E+00
183 4.031915 -4.288840 0.230767 0.3251131E+00 -0.1815152E+01 0.6316945E+01 -0.5835674E+01 0.3072767E-02 0.1388344E+00 -0.7314567E+00 -0.5926223E+00
184 -4.226320 3.838912 -0.925809 0.3251223E+00 -0.1787834E+01 0.6292953E+01 -0.5925124E+01 0.1544152E-02 0.1434084E+00 -0.7337751E+00 -0.5903667E+00
185 -2.797992 1.772405 -0.558477 0.1771555E+00 0.7395152E+00 0.1782809E+01 0.5207036E+01 0.2293569E-01 0.2836976E+00 -0.3825165E+00 -0.9881883E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 141 1 13 2.427614 2.429100 31
2 125 1 24 1.965387 1.965754 27
3 117 1 26 1.910400 1.910828 28
4 145 1 33 1.961537 1.962255 28
5 140 1 39 1.929745 1.930168 27
6 182 1 41 1.715742 1.715749 22
7 105 2 14 2.380814 2.382484 30
8 129 2 21 1.965589 1.965971 27
9 142 2 28 1.904599 1.905080 29
10 119 2 36 1.999164 1.999897 28
11 110 2 37 1.915297 1.916001 27
12 137 2 42 1.716994 1.717000 24
13 138 3 15 2.368788 2.370488 30
14 114 3 23 1.972038 1.972414 27
15 122 3 25 1.895891 1.896439 27
16 147 3 34 2.012411 2.013139 28
17 149 3 40 1.911536 1.912244 28
18 177 3 43 1.718690 1.718698 22
19 94 4 16 2.428970 2.430629 29
20 146 4 22 2.004896 2.005486 28
21 148 4 27 1.881194 1.881777 27
22 96 4 35 2.011619 2.012513 29
23 124 4 38 1.919475 1.920019 28
24 176 4 44 1.706979 1.706989 20
25 151 5 13 2.298248 2.300038 27
26 168 5 18 1.836806 1.837418 24
27 159 5 28 1.961364 1.961789 25
28 169 5 29 1.865048 1.865822 23
29 158 5 39 1.951291 1.952176 25
30 181 5 45 1.851055 1.853078 23
31 160 6 15 2.411580 2.413390 27
32 167 6 20 1.904930 1.905534 25
33 161 6 27 2.008917 2.009486 26
34 166 6 31 1.916347 1.917168 25
35 179 6 40 1.991144 1.992076 24
36 170 6 46 1.707330 1.707341 20
37 58 7 16 2.374213 2.375817 30
38 185 7 19 1.822501 1.823312 22
39 92 7 25 1.983688 1.984430 26
40 67 7 32 1.853398 1.854430 25
41 93 7 38 1.972490 1.973698 27
42 75 7 47 1.855601 1.857240 25
43 69 8 14 2.378259 2.379946 30
44 87 8 17 1.902257 1.902713 27
45 174 8 26 1.962994 1.963332 25
46 68 8 30 1.939458 1.940208 28
47 98 8 37 1.978802 1.979511 28
48 66 8 48 1.718371 1.718374 23
49 77 9 14 2.396932 2.398716 30
50 63 9 19 2.109495 2.109995 28
51 70 9 23 1.910013 1.910643 28
52 71 9 30 1.954314 1.955241 27
53 103 9 36 1.886238 1.886920 25
54 78 9 49 1.706061 1.706075 22
55 84 10 16 2.420378 2.422049 31
56 76 10 17 1.977349 1.977883 27
57 175 10 24 1.893552 1.894057 25
58 85 10 32 2.057287 2.057809 29
59 97 10 35 1.897995 1.898849 29
60 80 10 50 1.706810 1.706820 22
61 154 11 13 2.450362 2.451757 27
62 165 11 20 1.977184 1.977715 27
63 157 11 22 1.874705 1.875264 25
64 171 11 29 2.037304 2.037873 24
65 144 11 33 1.928949 1.929831 28
66 173 11 51 1.706025 1.706032 20
67 156 12 15 2.397788 2.399615 27
68 162 12 18 2.079437 2.079923 26
69 152 12 21 1.908803 1.909419 25
70 180 12 31 1.978742 1.979638 25
71 164 12 34 1.884085 1.884802 23
72 172 12 52 1.705963 1.705975 20
73 150 13 53 1.707537 1.707564 23
74 130 14 53 1.694790 1.694794 25
75 178 15 53 1.689463 1.689466 23
76 133 16 53 1.694650 1.694663 22
77 126 21 23 3.247139 3.256771 35
78 64 22 24 3.285455 3.298430 35
79 115 25 27 3.243270 3.252173 35
80 116 26 28 3.221339 3.230295 35
81 183 45 55 0.983339 0.983666 18
82 184 47 54 0.984460 0.984737 19

Timing

Factor
Cpu 334620.81
System 831.55
Elapsed 337174.28


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