GENERAL INFO

Title: /PMoW P01Mo03W09O40-0H-iso-25200
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115085
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo3O40PW9
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 0.60
System 0.03
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.03
Elapsed 0.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.02
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -405.3316 eV
Kinetic Energy 408.4140 eV
Coulomb (Steric+OrbInt) Energy -72.5347 eV
XC Energy -380.2890 eV
Solvation -10.3103 eV
Total Bonding Energy -460.0516 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073208
Orthogonalized Fragments: 0.00057107959226
SCF: 0.00033526595709

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
2.47474070 -0.91905510 -0.11253777 2.64228473

Quadrupole moment

XX YY ZZ XY XZ YZ
3.96990452 -3.84938903 -0.16928326 -3.78907059 0.64125248 -0.18083393

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.840883 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.453 41.663 225.917 317.033
Internal Energy (kcal.mol-1): 0.889 0.889 125.475 127.252
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.992 225.954
G (kJ.mol-1 // kcal.mol-1) -44248.8 // -10575.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.097265 -2.534365 2.543447
W -0.103819 -2.545971 -2.553782
W 0.102155 2.538779 -2.548972
W -0.095784 2.542508 2.553381
W 2.544154 2.544272 -0.099088
W -2.541969 2.553728 0.098713
W -2.546271 -2.547639 -0.096539
W -2.551447 -0.092958 -2.540232
W -2.553843 0.102860 2.543392
Mo 2.554579 -2.562111 0.092022
Mo 2.562840 -0.095093 2.554618
Mo 2.564117 0.084446 -2.555639
O 0.883495 -0.902348 0.904053
O -0.903176 -0.892055 -0.901983
O 0.893133 0.906657 -0.886150
O -0.909719 0.898280 0.901774
O -3.020778 -1.172081 1.168787
O 3.034300 -1.174239 -1.175210
O -3.024143 1.168346 -1.165884
O 3.024462 1.179290 1.170705
O 1.174530 -1.179244 -3.024034
O 1.167800 1.175410 3.027527
O -1.170747 1.166157 -3.018216
O -1.171190 -1.163089 3.017914
O -1.172010 3.016530 -1.169243
O -1.165384 -3.018463 1.163667
O 1.163718 3.016522 1.171982
O 1.173138 -3.019702 -1.183195
O 3.387500 -1.496781 1.497476
O -3.383814 -1.500868 -1.497783
O 3.384803 1.503400 -1.496058
O -3.389711 1.496438 1.494351
O 1.501416 -1.500493 3.387158
O 1.496440 1.497302 -3.383462
O -1.502698 1.496372 3.386293
O -1.497682 -1.492682 -3.385236
O -1.494260 -3.384460 -1.496465
O -1.500553 3.383133 1.500585
O 1.499335 -3.384090 1.503118
O 1.491965 3.385528 -1.497011
O -0.193271 -3.736240 3.744303
O 0.181974 -3.746941 -3.755740
O -0.188920 3.739066 -3.750374
O 0.190067 3.745248 3.753561
O 3.750034 -3.754924 -0.194806
O 3.741087 3.750017 0.190256
O -3.743091 3.754128 -0.191474
O -3.744438 -3.750863 0.193250
O -3.751937 0.195882 -3.741614
O -3.754663 -0.190576 3.743349
O 3.755905 0.196158 3.748559
O 3.756638 -0.198989 -3.751734
P -0.001631 0.000209 0.005781

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,+3 14
3,-1 76

CP type: (3,-3) Atom

CP # x y z rho
1 0.097265 -2.534365 2.543447 0.4361414E+07
2 -0.103819 -2.545971 -2.553782 0.4361414E+07
3 0.102155 2.538779 -2.548972 0.4361414E+07
4 -0.095784 2.542508 2.553381 0.4361414E+07
5 2.544154 2.544272 -0.099088 0.4361414E+07
6 -2.541969 2.553728 0.098713 0.4361414E+07
7 -2.546271 -2.547639 -0.096539 0.4361414E+07
8 -2.551447 -0.092958 -2.540232 0.4361414E+07
9 -2.553843 0.102860 2.543392 0.4361414E+07
10 2.554579 -2.562111 0.092022 0.1240648E+06
11 2.562840 -0.095093 2.554618 0.1240649E+06
12 2.564117 0.084446 -2.555639 0.1240648E+06
13 0.883495 -0.902348 0.904053 0.3187859E+03
14 -0.903176 -0.892055 -0.901983 0.3187736E+03
15 0.893133 0.906657 -0.886150 0.3187795E+03
16 -0.909719 0.898280 0.901774 0.3187729E+03
17 -3.020778 -1.172081 1.168787 0.3188729E+03
18 3.034300 -1.174239 -1.175210 0.3190242E+03
19 -3.024143 1.168346 -1.165884 0.3188741E+03
20 3.024462 1.179290 1.170705 0.3189483E+03
21 1.174530 -1.179244 -3.024034 0.3189518E+03
22 1.167800 1.175410 3.027527 0.3189462E+03
23 -1.170747 1.166157 -3.018216 0.3188742E+03
24 -1.171190 -1.163089 3.017914 0.3188751E+03
25 -1.172010 3.016530 -1.169243 0.3188738E+03
26 -1.165384 -3.018463 1.163667 0.3188752E+03
27 1.163718 3.016522 1.171982 0.3188785E+03
28 1.173138 -3.019702 -1.183195 0.3189528E+03
29 3.387500 -1.496781 1.497476 0.3191121E+03
30 -3.383814 -1.500868 -1.497783 0.3189704E+03
31 3.384803 1.503400 -1.496058 0.3190397E+03
32 -3.389711 1.496438 1.494351 0.3189710E+03
33 1.501416 -1.500493 3.387158 0.3190470E+03
34 1.496440 1.497302 -3.383462 0.3190391E+03
35 -1.502698 1.496372 3.386293 0.3189705E+03
36 -1.497682 -1.492682 -3.385236 0.3189709E+03
37 -1.494260 -3.384460 -1.496465 0.3189704E+03
38 -1.500553 3.383133 1.500585 0.3189707E+03
39 1.499335 -3.384090 1.503118 0.3190481E+03
40 1.491965 3.385528 -1.497011 0.3189766E+03
41 -0.193271 -3.736240 3.744303 0.3194064E+03
42 0.181974 -3.746941 -3.755740 0.3194064E+03
43 -0.188920 3.739066 -3.750374 0.3194068E+03
44 0.190067 3.745248 3.753561 0.3194056E+03
45 3.750034 -3.754924 -0.194806 0.3195540E+03
46 3.741087 3.750017 0.190256 0.3194058E+03
47 -3.743091 3.754128 -0.191474 0.3194062E+03
48 -3.744438 -3.750863 0.193250 0.3194068E+03
49 -3.751937 0.195882 -3.741614 0.3194061E+03
50 -3.754663 -0.190576 3.743349 0.3194062E+03
51 3.755905 0.196158 3.748559 0.3195541E+03
52 3.756638 -0.198989 -3.751734 0.3195537E+03
53 -0.001631 0.000209 0.005781 0.2439500E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -0.552887 -0.532970 1.687047 0.8856199E-02 0.3697270E-01 0.1080784E-02 0.7065522E+00 -0.1435517E+01 0.7250582E-02 -0.5257987E-02 0.1992594E-02
59 -0.554446 -1.683950 0.530473 0.8818446E-02 0.3672072E-01 0.1067675E-02 0.7063535E+00 -0.1437095E+01 0.7200861E-02 -0.5221544E-02 0.1979318E-02
60 -1.755164 -1.755529 1.754699 0.1239056E-01 0.6256499E-01 0.2604770E-02 0.7307467E+00 -0.1242410E+01 0.1233246E-01 -0.9023680E-02 0.3308784E-02
61 -1.992139 -1.992493 -1.993576 0.1266724E-01 0.5997350E-01 0.2125458E-02 0.7909045E+00 -0.1150885E+01 0.1197197E-01 -0.8950567E-02 0.3021404E-02
67 -1.180508 -2.109932 -1.185835 0.2532410E-01 0.1018575E+00 0.1481814E-01 0.1477440E+01 -0.6575860E+01 0.2324660E-01 -0.2102883E-01 0.2217777E-02
69 0.107194 -2.904107 0.091149 0.4900854E-02 0.2018009E-01 0.4802208E-03 0.4828473E+00 -0.4076865E+01 0.3769343E-02 -0.2493665E-02 0.1275678E-02
74 0.111304 -0.103314 2.908949 0.4955738E-02 0.2040449E-01 0.4874643E-03 0.4864834E+00 -0.3776195E+01 0.3814350E-02 -0.2527578E-02 0.1286772E-02
75 0.095787 0.084296 -2.908975 0.4870279E-02 0.2003724E-01 0.4780690E-03 0.4812438E+00 -0.4366981E+01 0.3741322E-02 -0.2473336E-02 0.1267986E-02
77 -2.115811 -1.193375 -1.169167 0.2561140E-01 0.1033196E+00 0.1525635E-01 0.1484178E+01 -0.6627973E+01 0.2360929E-01 -0.2138868E-01 0.2220605E-02
78 -1.691161 0.541768 -0.536179 0.8711000E-02 0.3640369E-01 0.1042252E-02 0.6980949E+00 -0.1429550E+01 0.7126166E-02 -0.5151410E-02 0.1974756E-02
80 1.686092 0.533627 0.563277 0.8459754E-02 0.3496242E-01 0.9800210E-03 0.6922684E+00 -0.1450925E+01 0.6835545E-02 -0.4930484E-02 0.1905061E-02
81 0.540843 0.540341 1.695379 0.8506578E-02 0.3519759E-01 0.9941785E-03 0.6939983E+00 -0.1451742E+01 0.6884060E-02 -0.4968721E-02 0.1915338E-02
83 0.526666 1.686813 0.553072 0.8757324E-02 0.3659083E-01 0.1059173E-02 0.7006912E+00 -0.1435843E+01 0.7166757E-02 -0.5185808E-02 0.1980949E-02
84 -0.539015 0.546842 -1.682206 0.8700909E-02 0.3625529E-01 0.1036840E-02 0.6995995E+00 -0.1432950E+01 0.7099389E-02 -0.5134956E-02 0.1964433E-02
85 2.013423 -1.999578 2.000792 0.1228072E-01 0.5820982E-01 0.2036666E-02 0.7738492E+00 -0.1168453E+01 0.1157854E-01 -0.8604621E-02 0.2973918E-02
86 1.174029 2.117119 -1.179973 0.2563478E-01 0.1035416E+00 0.1528052E-01 0.1483250E+01 -0.6414487E+01 0.2365601E-01 -0.2142663E-01 0.2229381E-02
87 1.761221 1.752656 1.764347 0.1224938E-01 0.6184593E-01 0.2547724E-02 0.7252575E+00 -0.1248847E+01 0.1217658E-01 -0.8891680E-02 0.3284902E-02
90 0.044089 2.903677 -0.046254 0.5007084E-02 0.2043273E-01 0.5238537E-03 0.4942289E+00 -0.1482205E+02 0.3826224E-02 -0.2544265E-02 0.1281959E-02
92 2.104798 1.037455 -1.325911 0.2411852E-01 0.9559637E-01 0.1210021E-01 0.1451296E+01 -0.3574549E+01 0.2171351E-01 -0.1952792E-01 0.2185587E-02
93 2.001862 1.991217 -2.001532 0.1246809E-01 0.5902923E-01 0.2084274E-02 0.7826113E+00 -0.1165725E+01 0.1176308E-01 -0.8768848E-02 0.2994230E-02
99 -0.548572 1.687279 -0.532235 0.8742068E-02 0.3646967E-01 0.1050737E-02 0.7009788E+00 -0.1434498E+01 0.7143465E-02 -0.5169512E-02 0.1973953E-02
102 -1.162335 2.113049 1.210061 0.2557318E-01 0.1030380E+00 0.1516504E-01 0.1484535E+01 -0.6552522E+01 0.2354647E-01 -0.2133345E-01 0.2213022E-02
104 -1.689671 -0.542148 0.538617 0.8702601E-02 0.3630165E-01 0.1040279E-02 0.6989325E+00 -0.1433472E+01 0.7107459E-02 -0.5139505E-02 0.1967954E-02
105 -1.995862 1.991480 1.992904 0.1267259E-01 0.6000664E-01 0.2120181E-02 0.7910241E+00 -0.1148361E+01 0.1197889E-01 -0.8956112E-02 0.3022774E-02
112 0.553204 -0.531649 -1.689708 0.8344292E-02 0.3457879E-01 0.9560951E-03 0.6840994E+00 -0.1447564E+01 0.6748770E-02 -0.4852843E-02 0.1895927E-02
113 1.773665 -1.757923 -1.760503 0.1215184E-01 0.6144211E-01 0.2513425E-02 0.7203618E+00 -0.1246315E+01 0.1208454E-01 -0.8808555E-02 0.3275986E-02
114 0.542303 -1.690869 -0.542351 0.8439688E-02 0.3499503E-01 0.9812585E-03 0.6888915E+00 -0.1450050E+01 0.6836996E-02 -0.4925234E-02 0.1911762E-02
117 1.319689 -2.109356 1.042606 0.2447228E-01 0.9754828E-01 0.1268016E-01 0.1457195E+01 -0.3698706E+01 0.2218083E-01 -0.1997460E-01 0.2206236E-02
118 1.321281 -1.041585 2.111217 0.2445480E-01 0.9736852E-01 0.1260293E-01 0.1458147E+01 -0.3643754E+01 0.2214382E-01 -0.1994551E-01 0.2198308E-02
127 -1.175069 -1.186830 -2.115117 0.2555596E-01 0.1031925E+00 0.1523400E-01 0.1480648E+01 -0.6751737E+01 0.2356508E-01 -0.2133203E-01 0.2233051E-02
128 1.693840 -0.547541 -0.541657 0.8179351E-02 0.3358861E-01 0.9137768E-03 0.6812176E+00 -0.1462421E+01 0.6551483E-02 -0.4705813E-02 0.1845670E-02
133 2.109532 -1.220637 1.148446 0.2357365E-01 0.9535309E-01 0.1342700E-01 0.1400629E+01 -0.1567854E+02 0.2145694E-01 -0.1907562E-01 0.2381328E-02
136 2.918816 -0.099008 0.097393 0.4747725E-02 0.1949141E-01 0.4498092E-03 0.4741464E+00 -0.4065003E+01 0.3633643E-02 -0.2394433E-02 0.1239210E-02
142 -2.911112 0.045132 0.047960 0.5020314E-02 0.2048608E-01 0.5282111E-03 0.4951146E+00 -0.1560406E+02 0.3836970E-02 -0.2552420E-02 0.1284550E-02
144 -1.759381 1.753953 -1.755400 0.1241035E-01 0.6270811E-01 0.2616729E-02 0.7310201E+00 -0.1242935E+01 0.1236139E-01 -0.9045751E-02 0.3315639E-02
148 -1.169243 1.201361 2.116180 0.2560881E-01 0.1031753E+00 0.1520533E-01 0.1486003E+01 -0.6537641E+01 0.2358417E-01 -0.2137452E-01 0.2209657E-02
153 1.329050 1.036122 -2.100574 0.2403773E-01 0.9515493E-01 0.1198979E-01 0.1449898E+01 -0.3577117E+01 0.2160770E-01 -0.1942666E-01 0.2181037E-02
159 -2.121337 1.198361 1.166606 0.2579285E-01 0.1042193E+00 0.1552333E-01 0.1488781E+01 -0.6609778E+01 0.2383487E-01 -0.2161491E-01 0.2219955E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 1.122428 -1.101907 -1.106345 0.4793386E-02 0.1952780E-01 0.1389901E-03 0.4808731E+00 -0.1724254E-01 0.3645900E-02 -0.2409850E-02 0.1236050E-02
58 -1.118376 -1.105718 1.105434 0.5035550E-02 0.2072879E-01 0.1546975E-03 0.4917948E+00 -0.3019960E-01 0.3879562E-02 -0.2576926E-02 0.1302636E-02
66 -1.838345 -1.838125 -1.839113 0.1241567E-01 0.5699623E-01 0.1293622E-02 0.8048545E+00 -0.7116096E+00 0.1141077E-01 -0.8572492E-02 0.2838283E-02
73 0.006406 -2.361658 -0.010556 0.4362717E-02 0.1804314E-01 0.1598910E-03 0.4448662E+00 -0.2977873E+00 0.3341640E-02 -0.2172494E-02 0.1169146E-02
76 0.022042 0.008238 -2.358626 0.4317258E-02 0.1786713E-01 0.1553282E-03 0.4414738E+00 -0.2898366E+00 0.3306517E-02 -0.2146250E-02 0.1160266E-02
82 1.114064 1.096872 1.122142 0.4924047E-02 0.2015793E-01 0.1471501E-03 0.4871967E+00 -0.4454415E-01 0.3768857E-02 -0.2498233E-02 0.1270624E-02
88 -0.012044 2.359360 0.010215 0.4444914E-02 0.1843390E-01 0.1658005E-03 0.4491950E+00 -0.2726431E+00 0.3417333E-02 -0.2226192E-02 0.1191141E-02
95 1.838268 1.820491 -1.837365 0.1215931E-01 0.5563329E-01 0.1214123E-02 0.7963917E+00 -0.6624662E+00 0.1111829E-01 -0.8328265E-02 0.2790029E-02
101 -2.359746 -0.000898 0.001256 0.4438242E-02 0.1842624E-01 0.1642492E-03 0.4482581E+00 -0.2699896E+00 0.3415194E-02 -0.2223829E-02 0.1191365E-02
107 0.005663 0.004730 2.362583 0.4401802E-02 0.1820747E-01 0.1621960E-03 0.4474534E+00 -0.3054125E+00 0.3374036E-02 -0.2196205E-02 0.1177831E-02
135 2.362477 -0.019099 0.012789 0.4196104E-02 0.1724715E-01 0.1454388E-03 0.4361536E+00 -0.3281703E+00 0.3187959E-02 -0.2064130E-02 0.1123829E-02
138 -1.111395 1.107405 -1.104755 0.4991769E-02 0.2057278E-01 0.1524180E-03 0.4883648E+00 -0.2206342E-01 0.3847422E-02 -0.2551650E-02 0.1295772E-02
168 -1.845559 1.842491 1.843545 0.1244211E-01 0.5720680E-01 0.1312096E-02 0.8047396E+00 -0.7213446E+00 0.1145266E-01 -0.8603614E-02 0.2849042E-02
174 1.844322 -1.825689 1.826655 0.1194005E-01 0.5459501E-01 0.1155675E-02 0.7872941E+00 -0.6460090E+00 0.1089010E-01 -0.8131445E-02 0.2758654E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -3.195472 -3.199573 0.060031 0.2540063E+00 0.9131097E+00 0.3452631E+01 0.7688311E+01 0.8345109E-03 0.4446963E+00 -0.6611151E+00 -0.2164188E+00
57 -1.691886 -0.483550 -1.685563 0.4060054E-01 0.1611804E+00 0.6071560E-01 0.2050472E+01 0.1090606E-01 0.4063407E-01 -0.4097304E-01 -0.3389650E-03
62 -2.973103 -1.978738 -0.841416 0.1435823E+00 0.5726404E+00 0.1105710E+01 0.4737683E+01 0.2957673E-01 0.2084813E+00 -0.2738025E+00 -0.6532117E-01
63 -2.782579 -1.810802 0.576812 0.1437497E+00 0.6069232E+00 0.1171567E+01 0.4478757E+01 0.9086444E-02 0.2144148E+00 -0.2770987E+00 -0.6268396E-01
64 -1.974652 -2.973952 -0.840624 0.1429465E+00 0.5703221E+00 0.1095674E+01 0.4721885E+01 0.2847087E-01 0.2072618E+00 -0.2719431E+00 -0.6468130E-01
65 -1.806558 -2.781997 0.574107 0.1439558E+00 0.6071683E+00 0.1174167E+01 0.4487656E+01 0.8878537E-02 0.2147265E+00 -0.2776609E+00 -0.6293442E-01
68 -0.842995 -2.973530 -1.979170 0.1440841E+00 0.5753693E+00 0.1115102E+01 0.4742712E+01 0.3023331E-01 0.2095953E+00 -0.2753483E+00 -0.6575301E-01
70 0.479666 -1.682063 1.687450 0.4183234E-01 0.1665237E+00 0.6563012E-01 0.2086047E+01 0.9577114E-02 0.4222796E-01 -0.4282500E-01 -0.5970373E-03
71 -0.059650 -3.185378 3.193905 0.2532164E+00 0.9154135E+00 0.3446294E+01 0.7629254E+01 0.9128031E-03 0.4435657E+00 -0.6582780E+00 -0.2147123E+00
72 0.050654 -3.196663 -3.205017 0.2537222E+00 0.9119593E+00 0.3445252E+01 0.7683663E+01 0.1183173E-02 0.4439594E+00 -0.6599290E+00 -0.2159696E+00
79 0.360164 0.368058 -0.355045 0.2033477E+00 0.7328338E+00 0.2379036E+01 0.6612107E+01 0.3582009E-02 0.3240379E+00 -0.4648674E+00 -0.1408295E+00
89 0.840692 2.970849 -1.977035 0.1440657E+00 0.5750016E+00 0.1115517E+01 0.4744732E+01 0.3007948E-01 0.2095098E+00 -0.2752692E+00 -0.6575939E-01
91 1.987672 0.829324 -2.971040 0.1301487E+00 0.5165037E+00 0.8761672E+00 0.4459363E+01 0.3761974E-01 0.1820538E+00 -0.2349818E+00 -0.5292792E-01
94 1.682688 1.689820 -0.482830 0.4074200E-01 0.1618718E+00 0.6139287E-01 0.2053584E+01 0.1079482E-01 0.4082936E-01 -0.4119077E-01 -0.3614081E-03
96 3.192548 3.197461 0.057245 0.2533980E+00 0.9136031E+00 0.3444195E+01 0.7653512E+01 0.9995250E-03 0.4436119E+00 -0.6588230E+00 -0.2152111E+00
97 0.574197 2.778883 1.813338 0.1436849E+00 0.6063609E+00 0.1169915E+01 0.4479544E+01 0.9243558E-02 0.2142360E+00 -0.2768818E+00 -0.6264577E-01
98 -3.192741 3.204077 -0.058046 0.2538884E+00 0.9137927E+00 0.3452321E+01 0.7676625E+01 0.8924418E-03 0.4445840E+00 -0.6607197E+00 -0.2161358E+00
100 -2.782362 1.811992 -0.573606 0.1407572E+00 0.5934693E+00 0.1117896E+01 0.4422479E+01 0.8997922E-02 0.2082701E+00 -0.2681729E+00 -0.5990279E-01
103 -1.979001 -0.836682 -2.970746 0.1414516E+00 0.5638481E+00 0.1069666E+01 0.4693146E+01 0.2760479E-01 0.2042339E+00 -0.2675058E+00 -0.6327189E-01
106 -1.813451 -0.570411 2.779644 0.1418346E+00 0.5978801E+00 0.1136370E+01 0.4445999E+01 0.8980103E-02 0.2104039E+00 -0.2713378E+00 -0.6093391E-01
108 0.577151 1.809343 2.789075 0.1467294E+00 0.6159724E+00 0.1217254E+01 0.4566471E+01 0.1163125E-01 0.2198629E+00 -0.2857327E+00 -0.6586981E-01
109 -0.055114 3.189066 -3.199825 0.2536847E+00 0.9137885E+00 0.3449809E+01 0.7666397E+01 0.9724434E-03 0.4441925E+00 -0.6599378E+00 -0.2157454E+00
110 0.058662 3.194162 3.203662 0.2537316E+00 0.9121492E+00 0.3445208E+01 0.7682540E+01 0.1114932E-02 0.4440092E+00 -0.6599810E+00 -0.2159719E+00
111 -0.575257 2.776773 -1.810259 0.1403000E+00 0.5926335E+00 0.1112072E+01 0.4404767E+01 0.8644609E-02 0.2075394E+00 -0.2669205E+00 -0.5938105E-01
115 0.843682 -1.972453 2.974034 0.1446190E+00 0.5753738E+00 0.1122591E+01 0.4772051E+01 0.3296799E-01 0.2103004E+00 -0.2767573E+00 -0.6645691E-01
116 0.576310 -1.813397 -2.787484 0.1434718E+00 0.6031181E+00 0.1161815E+01 0.4492502E+01 0.1149781E-01 0.2134159E+00 -0.2760523E+00 -0.6263639E-01
119 1.972304 2.973287 -0.841830 0.1427559E+00 0.5702062E+00 0.1093848E+01 0.4712354E+01 0.2934946E-01 0.2069933E+00 -0.2714350E+00 -0.6444171E-01
120 2.973125 1.978578 -0.841948 0.1456140E+00 0.5789481E+00 0.1137867E+01 0.4797099E+01 0.3350857E-01 0.2122110E+00 -0.2796850E+00 -0.6747398E-01
121 2.783075 1.812495 0.576990 0.1451034E+00 0.6102518E+00 0.1191743E+01 0.4524458E+01 0.1084094E-01 0.2167528E+00 -0.2809426E+00 -0.6418981E-01
122 2.787896 0.577262 1.819408 0.1322903E+00 0.5583568E+00 0.9630926E+00 0.4238849E+01 0.1116323E-01 0.1916757E+00 -0.2437623E+00 -0.5208653E-01
123 -2.975429 -0.841454 -1.973781 0.1434710E+00 0.5722488E+00 0.1104060E+01 0.4734802E+01 0.2987814E-01 0.2082700E+00 -0.2734778E+00 -0.6520781E-01
124 -0.845027 -1.973445 -2.977611 0.1451446E+00 0.5791973E+00 0.1132133E+01 0.4769303E+01 0.3167775E-01 0.2116315E+00 -0.2784637E+00 -0.6683220E-01
125 -0.495103 -1.684072 -1.692604 0.3942820E-01 0.1559493E+00 0.5629256E-01 0.2018249E+01 0.1229757E-01 0.3910591E-01 -0.3922448E-01 -0.1185795E-03
126 -0.578064 -1.799810 2.779626 0.1440881E+00 0.6092729E+00 0.1179216E+01 0.4479003E+01 0.8972422E-02 0.2152511E+00 -0.2781840E+00 -0.6293288E-01
129 0.356057 -0.365843 0.370215 0.2052334E+00 0.7515048E+00 0.2461515E+01 0.6547789E+01 0.3630379E-02 0.3302798E+00 -0.4726833E+00 -0.1424036E+00
130 3.201479 0.060259 3.193774 0.2426828E+00 0.8563923E+00 0.3093739E+01 0.7597525E+01 0.4463777E-03 0.4138346E+00 -0.6135712E+00 -0.1997365E+00
131 1.820516 -2.785313 -0.580786 0.1329990E+00 0.5620077E+00 0.9749726E+00 0.4248979E+01 0.1271988E-01 0.1931663E+00 -0.2458306E+00 -0.5266432E-01
132 1.984453 -2.974952 0.836317 0.1336190E+00 0.5302845E+00 0.9285917E+00 0.4538212E+01 0.4235818E-01 0.1886534E+00 -0.2447357E+00 -0.5608227E-01
134 2.793399 -0.580217 -1.821305 0.1362779E+00 0.5704685E+00 0.1018792E+01 0.4359374E+01 0.1443646E-01 0.1986983E+00 -0.2547795E+00 -0.5608119E-01
137 2.977439 -0.834655 1.983745 0.1354545E+00 0.5346564E+00 0.9528137E+00 0.4604621E+01 0.4440583E-01 0.1916881E+00 -0.2497122E+00 -0.5802406E-01
139 1.697106 0.488952 -1.689680 0.3482515E-01 0.1439419E+00 0.4562793E-01 0.1777929E+01 0.7829454E-02 0.3465357E-01 -0.3332168E-01 0.1331889E-02
140 3.202578 -0.066768 -3.195985 0.2428494E+00 0.8544622E+00 0.3091213E+01 0.7623403E+01 0.4803628E-03 0.4138232E+00 -0.6140309E+00 -0.2002077E+00
141 1.821903 0.574863 2.785632 0.1297210E+00 0.5466743E+00 0.9209305E+00 0.4190200E+01 0.9946515E-02 0.1865572E+00 -0.2364458E+00 -0.4988859E-01
143 -2.785997 -0.575411 1.807359 0.1423470E+00 0.6009674E+00 0.1146917E+01 0.4449824E+01 0.9080603E-02 0.2115862E+00 -0.2729306E+00 -0.6134435E-01
145 -3.204410 -0.055649 3.193496 0.2538611E+00 0.9142183E+00 0.3452831E+01 0.7671675E+01 0.8498025E-03 0.4446024E+00 -0.6606503E+00 -0.2160479E+00
146 -2.786638 0.578755 -1.803961 0.1452170E+00 0.6128954E+00 0.1196689E+01 0.4510825E+01 0.9379708E-02 0.2173436E+00 -0.2814633E+00 -0.6411971E-01
147 -3.201847 0.063077 -3.191124 0.2538744E+00 0.9139867E+00 0.3452608E+01 0.7674287E+01 0.8405723E-03 0.4445893E+00 -0.6606819E+00 -0.2160926E+00
149 -0.575483 1.803824 -2.782229 0.1430929E+00 0.6047813E+00 0.1161482E+01 0.4460447E+01 0.9389089E-02 0.2131967E+00 -0.2751980E+00 -0.6200134E-01
150 -0.494544 1.685414 1.692491 0.3965657E-01 0.1566955E+00 0.5698651E-01 0.2028065E+01 0.1156718E-01 0.3935711E-01 -0.3954034E-01 -0.1832353E-03
151 0.487938 1.687318 -1.681654 0.4028163E-01 0.1595350E+00 0.5945522E-01 0.2044572E+01 0.1085610E-01 0.4018002E-01 -0.4047630E-01 -0.2962810E-03
152 0.843757 1.972574 -2.974845 0.1471814E+00 0.5853373E+00 0.1165390E+01 0.4830165E+01 0.3402994E-01 0.2153594E+00 -0.2843844E+00 -0.6902505E-01
154 3.194562 -3.200611 -0.060990 0.2425986E+00 0.8559780E+00 0.3091315E+01 0.7596805E+01 0.3168833E-03 0.4136088E+00 -0.6132230E+00 -0.1996143E+00
155 1.690660 -0.490482 1.697819 0.3572101E-01 0.1480114E+00 0.4867544E-01 0.1803810E+01 0.7465743E-02 0.3579292E-01 -0.3458299E-01 0.1209931E-02
156 -1.811820 0.576914 -2.778556 0.1435925E+00 0.6061218E+00 0.1169307E+01 0.4476507E+01 0.8116731E-02 0.2140748E+00 -0.2766192E+00 -0.6254437E-01
157 -1.689640 -1.684648 -0.490669 0.3973954E-01 0.1570195E+00 0.5727996E-01 0.2030943E+01 0.1133240E-01 0.3945732E-01 -0.3965976E-01 -0.2024412E-03
158 -1.696173 0.491459 1.687193 0.4076498E-01 0.1620573E+00 0.6136416E-01 0.2053162E+01 0.1144109E-01 0.4087330E-01 -0.4123227E-01 -0.3589678E-03
160 -1.982449 0.843469 2.973256 0.1439095E+00 0.5735095E+00 0.1110597E+01 0.4748486E+01 0.3002295E-01 0.2090558E+00 -0.2747343E+00 -0.6567846E-01
161 -0.366748 -0.360386 -0.361614 0.2011388E+00 0.7125713E+00 0.2287705E+01 0.6677459E+01 0.9049434E-03 0.3170188E+00 -0.4558947E+00 -0.1388759E+00
162 1.825642 -0.581930 -2.784782 0.1327274E+00 0.5603763E+00 0.9701223E+00 0.4246856E+01 0.1098755E-01 0.1925559E+00 -0.2450178E+00 -0.5246186E-01
163 2.788885 -1.824252 -0.576396 0.1318489E+00 0.5516513E+00 0.9481000E+00 0.4266544E+01 0.1168534E-01 0.1900104E+00 -0.2421080E+00 -0.5209759E-01
164 2.973317 -1.986957 0.832802 0.1319506E+00 0.5204165E+00 0.8989696E+00 0.4528433E+01 0.4089075E-01 0.1849307E+00 -0.2397573E+00 -0.5482659E-01
165 -2.979945 0.844019 1.973169 0.1454237E+00 0.5797324E+00 0.1136284E+01 0.4780180E+01 0.3229880E-01 0.2120898E+00 -0.2792465E+00 -0.6715669E-01
166 -2.974035 1.979269 0.840047 0.1414474E+00 0.5634297E+00 0.1068830E+01 0.4696398E+01 0.2762081E-01 0.2041587E+00 -0.2674600E+00 -0.6330127E-01
167 -1.690559 1.690532 0.491436 0.4042770E-01 0.1603836E+00 0.5999061E-01 0.2046060E+01 0.1125094E-01 0.4040370E-01 -0.4071150E-01 -0.3078038E-03
169 -1.808016 2.783713 -0.576536 0.1456299E+00 0.6148456E+00 0.1204696E+01 0.4517846E+01 0.9653740E-02 0.2182150E+00 -0.2827186E+00 -0.6450361E-01
170 -0.843774 1.974190 2.977475 0.1429279E+00 0.5698873E+00 0.1094128E+01 0.4724467E+01 0.2997804E-01 0.2071651E+00 -0.2718584E+00 -0.6469329E-01
171 -0.842051 2.970797 1.981426 0.1410157E+00 0.5625494E+00 0.1062932E+01 0.4679848E+01 0.2702525E-01 0.2034518E+00 -0.2662662E+00 -0.6281445E-01
172 1.804948 2.779476 0.576822 0.1412993E+00 0.5970729E+00 0.1129448E+01 0.4424043E+01 0.8471480E-02 0.2095737E+00 -0.2698791E+00 -0.6030544E-01
173 2.975658 0.832701 -1.983528 0.1311455E+00 0.5197926E+00 0.8897829E+00 0.4487857E+01 0.3947317E-01 0.1838302E+00 -0.2377123E+00 -0.5388206E-01
175 0.842021 -2.968130 1.978025 0.1429722E+00 0.5686597E+00 0.1094833E+01 0.4737108E+01 0.3069365E-01 0.2070184E+00 -0.2718718E+00 -0.6485344E-01
176 1.989198 -0.835768 2.973072 0.1324026E+00 0.5251559E+00 0.9101801E+00 0.4513212E+01 0.4031643E-01 0.1862818E+00 -0.2412747E+00 -0.5499284E-01
177 -1.975892 2.976390 0.844427 0.1457257E+00 0.5811418E+00 0.1141913E+01 0.4785102E+01 0.3235040E-01 0.2127246E+00 -0.2801637E+00 -0.6743913E-01
178 1.686839 -1.700527 0.490126 0.3554092E-01 0.1471625E+00 0.4806557E-01 0.1798997E+01 0.8674632E-02 0.3555811E-01 -0.3432561E-01 0.1232502E-02
179 -0.574684 -2.775740 1.804569 0.1424020E+00 0.6019125E+00 0.1149580E+01 0.4445700E+01 0.8319997E-02 0.2118155E+00 -0.2731529E+00 -0.6133739E-01
180 0.575142 -2.781643 -1.819123 0.1425596E+00 0.5989507E+00 0.1145119E+01 0.4475927E+01 0.1132479E-01 0.2115276E+00 -0.2733175E+00 -0.6178993E-01
181 -0.369482 0.363338 0.368048 0.2009678E+00 0.7121284E+00 0.2284093E+01 0.6672149E+01 0.8342489E-03 0.3166642E+00 -0.4552962E+00 -0.1386321E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 70 1 13 2.443205 2.444309 27
2 126 1 24 1.927302 1.927730 25
3 179 1 26 1.931949 1.932373 26
4 115 1 33 1.937105 1.937718 23
5 175 1 39 1.941679 1.942295 23
6 71 1 41 1.723650 1.723653 21
7 125 2 14 2.470394 2.471404 29
8 116 2 21 1.929574 1.929980 23
9 180 2 28 1.932239 1.932687 25
10 124 2 36 1.934835 1.935503 26
11 68 2 37 1.937604 1.938268 25
12 72 2 42 1.722995 1.722996 21
13 151 3 15 2.460578 2.461641 29
14 149 3 23 1.929912 1.930343 27
15 111 3 25 1.937884 1.938259 23
16 152 3 34 1.930046 1.930701 26
17 89 3 40 1.937828 1.938452 23
18 109 3 43 1.723015 1.723017 20
19 150 4 16 2.468559 2.469565 29
20 108 4 22 1.921046 1.921457 23
21 97 4 27 1.928549 1.928911 23
22 170 4 35 1.941017 1.941694 26
23 171 4 38 1.946382 1.947015 23
24 110 4 44 1.722999 1.723003 22
25 178 5 13 2.491331 2.492317 29
26 163 5 18 1.939638 1.940211 23
27 131 5 28 1.934928 1.935462 23
28 164 5 29 1.950381 1.951178 23
29 132 5 39 1.944320 1.945131 23
30 154 5 45 1.712946 1.712955 22
31 94 6 15 2.455020 2.456085 29
32 121 6 20 1.925162 1.925572 23
33 172 6 27 1.935004 1.935375 23
34 120 6 31 1.934330 1.934940 23
35 119 6 40 1.941391 1.942015 23
36 96 6 46 1.723424 1.723429 24
37 167 7 16 2.459606 2.460638 29
38 100 7 19 1.936745 1.937118 23
39 169 7 25 1.923197 1.923624 25
40 166 7 32 1.945337 1.945975 23
41 177 7 38 1.933315 1.933940 23
42 98 7 47 1.722748 1.722750 20
43 157 8 14 2.467683 2.468701 29
44 63 8 17 1.928307 1.928683 23
45 65 8 26 1.927860 1.928236 23
46 62 8 30 1.939251 1.939923 26
47 64 8 37 1.940822 1.941459 23
48 56 8 48 1.722594 1.722597 23
49 57 9 14 2.457481 2.458521 29
50 146 9 19 1.924360 1.924743 23
51 156 9 23 1.928775 1.929192 25
52 123 9 30 1.939522 1.940153 23
53 103 9 36 1.945169 1.945809 23
54 147 9 49 1.722767 1.722768 21
55 158 10 16 2.455759 2.456798 29
56 143 10 17 1.932108 1.932486 23
57 106 10 24 1.933786 1.934161 23
58 165 10 32 1.934224 1.934852 23
59 160 10 35 1.938366 1.939033 27
60 145 10 50 1.722779 1.722781 20
61 155 11 13 2.489221 2.490217 29
62 122 11 20 1.937101 1.937644 23
63 141 11 22 1.945240 1.945787 23
64 137 11 29 1.939676 1.940469 26
65 176 11 33 1.948048 1.948861 23
66 130 11 51 1.712813 1.712821 20
67 139 12 15 2.501082 2.502027 29
68 134 12 18 1.926382 1.926957 25
69 162 12 21 1.935783 1.936306 23
70 173 12 31 1.951837 1.952668 23
71 91 12 34 1.954837 1.955677 25
72 140 12 52 1.712626 1.712632 20
73 129 13 53 1.550790 1.550803 21
74 161 14 53 1.559793 1.559795 21
75 79 15 53 1.554925 1.554941 21
76 181 16 53 1.560114 1.560121 22

Timing

Factor
Cpu 52223.27
System 410.95
Elapsed 53517.63


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