GENERAL INFO

Title: /PMoW P01Mo02W07O31-2H-iso-286560
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115190
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo2O31PW7
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 0.35
System 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.04
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.77
System 0.01
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -312.1420 eV
Kinetic Energy 310.9599 eV
Coulomb (Steric+OrbInt) Energy -59.9415 eV
XC Energy -288.4167 eV
Solvation -2.7082 eV
Total Bonding Energy -352.2485 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000055471
Orthogonalized Fragments: 0.00047535162080
SCF: 0.00029946239100

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
-1.67586033 6.07452487 7.61489231 9.88407533

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.21375322 -29.87253587 -3.74470530 -1.90057347 8.29074928 23.11432669

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.435754 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.666 40.583 192.933 282.182
Internal Energy (kcal.mol-1): 0.889 0.889 109.713 111.490
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 172.396 178.357
G (kJ.mol-1 // kcal.mol-1) -33869.9 // -8095.1

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.667684 -2.811926 2.172244
Mo 3.461970 0.586078 0.371106
O -3.037500 -3.316525 -0.458402
O 1.940661 1.554091 -3.911504
O 2.744166 4.941491 2.227828
O -0.102143 -0.914750 0.619229
O -1.319427 0.962095 1.925845
O -0.401248 1.352488 -0.465938
O 1.227424 1.093341 1.451683
O 0.347359 0.821409 4.397629
O -2.357535 -0.580775 -1.099398
O 2.156594 -3.167856 -2.124688
O 1.112777 -0.573899 -2.151281
O 5.098074 0.486007 -0.110164
O 2.758526 -1.010217 -0.162298
O -1.958411 3.666354 0.879425
O 1.384131 -1.300987 3.055988
O 0.735852 3.772724 0.611747
O -0.954080 5.282121 -1.151575
O 2.553975 1.430040 -1.198673
O -3.182750 -1.363854 1.412307
O -0.410834 -2.744615 -1.144264
O -3.514911 0.846039 -3.247215
O -0.730930 0.919801 -3.182665
O 2.253926 2.436091 3.395209
O 1.615745 -3.164194 0.660768
O -2.233621 2.759871 -1.629184
O 3.515412 0.298712 2.237008
O 2.992105 0.141376 4.931169
O 3.520010 2.659597 0.870274
O -1.077843 -3.077245 1.645556
O 0.453400 3.097552 -2.070320
O 1.000481 -4.120922 3.217973
W -0.779283 3.671586 -0.605660
W -2.106945 -2.026590 0.228854
W 1.145143 1.359810 -2.401276
W 2.157918 3.387508 1.788222
W 2.010496 0.461617 3.568324
W 1.272863 -2.117076 -1.084336
W -2.210799 0.960190 -2.133170
P -0.233945 0.645213 0.966167
H -2.439804 4.496169 1.082031
H 0.305417 0.799858 5.377121

Total CPs

Type CP Number
3,-3 43
3,+3 4
3,+1 22
3,-1 60

CP type: (3,-3) Atom

CP # x y z rho
1 0.667684 -2.811926 2.172244 0.1240650E+06
2 3.461970 0.586078 0.371106 0.1240647E+06
3 -3.037500 -3.316525 -0.458402 0.3193848E+03
4 1.940661 1.554091 -3.911504 0.3194496E+03
5 2.744166 4.941491 2.227828 0.3194457E+03
6 -0.102143 -0.914750 0.619229 0.3187991E+03
7 -1.319427 0.962095 1.925845 0.3190795E+03
8 -0.401248 1.352488 -0.465938 0.3187747E+03
9 1.227424 1.093341 1.451683 0.3187821E+03
10 0.347359 0.821409 4.397629 0.3187608E+03
11 -2.357535 -0.580775 -1.099398 0.3187824E+03
12 2.156594 -3.167856 -2.124688 0.3194236E+03
13 1.112777 -0.573899 -2.151281 0.3188599E+03
14 5.098074 0.486007 -0.110164 0.3195962E+03
15 2.758526 -1.010217 -0.162298 0.3190606E+03
16 -1.958411 3.666354 0.879425 0.3187583E+03
17 1.384131 -1.300987 3.055988 0.3188702E+03
18 0.735852 3.772724 0.611747 0.3187938E+03
19 -0.954080 5.282121 -1.151575 0.3194990E+03
20 2.553975 1.430040 -1.198673 0.3189568E+03
21 -3.182750 -1.363854 1.412307 0.3194148E+03
22 -0.410834 -2.744615 -1.144264 0.3191535E+03
23 -3.514911 0.846039 -3.247215 0.3194382E+03
24 -0.730930 0.919801 -3.182665 0.3190650E+03
25 2.253926 2.436091 3.395209 0.3189879E+03
26 1.615745 -3.164194 0.660768 0.3191382E+03
27 -2.233621 2.759871 -1.629184 0.3189855E+03
28 3.515412 0.298712 2.237008 0.3190803E+03
29 2.992105 0.141376 4.931169 0.3195034E+03
30 3.520010 2.659597 0.870274 0.3191464E+03
31 -1.077843 -3.077245 1.645556 0.3190765E+03
32 0.453400 3.097552 -2.070320 0.3189957E+03
33 1.000481 -4.120922 3.217973 0.3195932E+03
34 -0.779283 3.671586 -0.605660 0.4361414E+07
35 -2.106945 -2.026590 0.228854 0.4361414E+07
36 1.145143 1.359810 -2.401276 0.4361414E+07
37 2.157918 3.387508 1.788222 0.4361415E+07
38 2.010496 0.461617 3.568324 0.4361414E+07
39 1.272863 -2.117076 -1.084336 0.4361414E+07
40 -2.210799 0.960190 -2.133170 0.4361415E+07
41 -0.233945 0.645213 0.966167 0.2439651E+04
42 -2.439804 4.496169 1.082031 0.4518364E+00
43 0.305417 0.799858 5.377121 0.4511571E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 1.249631 0.201381 -0.345782 0.4274671E-02 0.1749780E-01 0.1081558E-03 0.4434053E+00 -0.7957701E-01 0.3239575E-02 -0.2104701E-02 0.1134874E-02
62 1.353396 2.283844 -0.184592 0.4109095E-02 0.1688301E-01 0.1714603E-03 0.4302691E+00 -0.4403298E+00 0.3116512E-02 -0.2012271E-02 0.1104241E-02
75 1.808864 -0.867571 1.353109 0.3834583E-02 0.1586072E-01 0.1589892E-03 0.4081507E+00 -0.4691575E+00 0.2913185E-02 -0.1861190E-02 0.1051995E-02
82 2.752684 1.644690 1.989764 0.1209212E-01 0.5065263E-01 0.1273381E-02 0.8666594E+00 -0.8492426E+00 0.1027121E-01 -0.7879267E-02 0.2391945E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.337845 1.936554 -1.097974 0.2806982E-01 0.1115965E+00 0.1760622E-01 0.1600892E+01 -0.5556640E+01 0.2604334E-01 -0.2418754E-01 0.1855797E-02
46 -1.233462 2.286927 0.864260 0.6914432E-02 0.2960157E-01 0.7665878E-03 0.5841970E+00 -0.1558097E+01 0.5654142E-02 -0.3907893E-02 0.1746249E-02
50 -0.281976 -2.009073 1.286936 0.2580506E-01 0.1014220E+00 0.1282455E-01 0.1531049E+01 -0.2755611E+01 0.2337376E-01 -0.2139201E-01 0.1981750E-02
51 -0.564887 -1.833641 -0.176315 0.2614970E-01 0.9996011E-01 0.1232519E-01 0.1588172E+01 -0.2539235E+01 0.2327476E-01 -0.2155950E-01 0.1715266E-02
52 -0.438740 1.160183 -1.803147 0.2202477E-01 0.7873139E-01 0.7595181E-02 0.1514669E+01 -0.2559500E+01 0.1809073E-01 -0.1649861E-01 0.1592117E-02
53 0.361737 -0.099756 -0.775011 0.7876073E-02 0.3261566E-01 0.7871338E-03 0.6587237E+00 -0.1368038E+01 0.6331139E-02 -0.4508364E-02 0.1822775E-02
55 0.779981 -0.452904 1.916691 0.9866834E-02 0.4233128E-01 0.1448628E-02 0.7388928E+00 -0.1455969E+01 0.8358475E-02 -0.6134130E-02 0.2224345E-02
56 -1.849220 -0.409195 1.272082 0.8368868E-02 0.3084547E-01 0.1075178E-02 0.7706662E+00 -0.2343581E+01 0.6131392E-02 -0.4551419E-02 0.1579974E-02
57 0.086803 0.807280 2.862121 0.6853840E-02 0.2941449E-01 0.7687543E-03 0.5793510E+00 -0.1582991E+01 0.5612470E-02 -0.3871317E-02 0.1741153E-02
59 0.723235 -2.012519 0.635587 0.1953535E-01 0.6992382E-01 0.6115060E-02 0.1396444E+01 -0.2793350E+01 0.1572250E-01 -0.1396404E-01 0.1758456E-02
61 1.267982 1.225530 -0.201723 0.7817548E-02 0.3213931E-01 0.7674985E-03 0.6602285E+00 -0.1371961E+01 0.6240688E-02 -0.4446549E-02 0.1794139E-02
63 1.443314 -0.292996 0.498669 0.7576170E-02 0.3135726E-01 0.7377753E-03 0.6422310E+00 -0.1381668E+01 0.6065318E-02 -0.4291322E-02 0.1773996E-02
70 1.744118 1.883826 2.298448 0.2823800E-01 0.1121686E+00 0.1755811E-01 0.1608662E+01 -0.4962590E+01 0.2621316E-01 -0.2438417E-01 0.1828992E-02
71 2.110462 -0.040984 -1.127682 0.1182748E-01 0.5853188E-01 0.2310051E-02 0.7228386E+00 -0.1264691E+01 0.1151819E-01 -0.8403415E-02 0.3114777E-02
72 1.483685 2.500218 -0.332063 0.4178000E-02 0.1710453E-01 0.2728144E-03 0.4366325E+00 -0.1615611E+01 0.3161937E-02 -0.2047743E-02 0.1114194E-02
79 2.445658 0.711065 1.498967 0.2710009E-01 0.1071402E+00 0.1426833E-01 0.1572577E+01 -0.2700056E+01 0.2487695E-01 -0.2296886E-01 0.1908089E-02
80 2.436588 1.672873 1.082894 0.1928652E-01 0.6725346E-01 0.4950247E-02 0.1421199E+01 -0.2036203E+01 0.1519143E-01 -0.1356950E-01 0.1621933E-02
81 2.846656 1.678596 2.041069 0.1210964E-01 0.5103337E-01 0.1545330E-02 0.8622724E+00 -0.1115623E+01 0.1033909E-01 -0.7919837E-02 0.2419253E-02
89 0.453536 2.255903 0.619003 0.1009309E-01 0.4388400E-01 0.1501228E-02 0.7401973E+00 -0.1416009E+01 0.8667451E-02 -0.6363901E-02 0.2303549E-02
90 2.010418 -0.996053 1.427485 0.3875874E-02 0.1596442E-01 0.2338633E-03 0.4128029E+00 -0.1548772E+01 0.2935326E-02 -0.1879548E-02 0.1055778E-02
101 -1.192060 -0.056033 -0.279204 0.1093880E-01 0.4753658E-01 0.1812052E-02 0.7813900E+00 -0.1440721E+01 0.9470456E-02 -0.7056766E-02 0.2413690E-02
115 0.150263 2.047118 -1.342131 0.2992550E-01 0.1206178E+00 0.2036585E-01 0.1647925E+01 -0.4949474E+01 0.2838501E-01 -0.2661557E-01 0.1769437E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.588687 2.335754 1.353555 0.8318789E-02 0.3503052E-01 0.2237623E-02 0.6718414E+00 0.2085727E+00 0.6819043E-02 -0.4880456E-02 0.1938587E-02
48 -1.536000 3.167089 -1.143412 0.1239521E+00 0.4791105E+00 0.7846110E+00 0.4432007E+01 0.1299094E-01 0.1683276E+00 -0.2168776E+00 -0.4855000E-01
49 -1.207325 -2.385574 -0.478924 0.6002402E-01 0.2348613E+00 0.1533014E+00 0.2699874E+01 0.2578427E-01 0.6556421E-01 -0.7241310E-01 -0.6848891E-02
54 -0.176418 0.017866 0.824405 0.1830221E+00 0.5398151E+00 0.1548654E+01 0.7531368E+01 0.1686434E-01 0.2593669E+00 -0.3837801E+00 -0.1244132E+00
58 0.568713 -1.478092 -0.207282 0.3786860E-01 0.1440511E+00 0.4789387E-01 0.2042813E+01 0.1236255E+00 0.3626976E-01 -0.3652672E-01 -0.2569691E-03
60 0.262914 -1.824341 1.389797 0.3082509E-01 0.1220431E+00 0.3141544E-01 0.1711094E+01 0.1343551E+00 0.2904164E-01 -0.2757252E-01 0.1469122E-02
64 1.577338 0.775471 2.475712 0.5518249E-01 0.2097222E+00 0.1195752E+00 0.2628074E+01 0.2945750E-01 0.5791892E-01 -0.6340730E-01 -0.5488378E-02
65 2.304843 0.841272 0.918219 0.3356816E-01 0.1313534E+00 0.3843474E-01 0.1832529E+01 0.1182284E+00 0.3192178E-01 -0.3100520E-01 0.9165773E-03
66 1.137277 0.652064 4.033072 0.1630729E+00 0.6441288E+00 0.1474092E+01 0.5207269E+01 0.1310605E+00 0.2471111E+00 -0.3331900E+00 -0.8607892E-01
67 1.122957 0.334431 -2.255446 0.1355944E+00 0.5726721E+00 0.1041121E+01 0.4306356E+01 0.2473340E-01 0.1982008E+00 -0.2532335E+00 -0.5503274E-01
68 1.575947 1.465346 -3.220449 0.2572886E+00 0.9262079E+00 0.3548530E+01 0.7743531E+01 0.3763667E-02 0.4532063E+00 -0.6748606E+00 -0.2216543E+00
69 0.356959 1.343373 -1.389995 0.4004473E-01 0.1511295E+00 0.5434599E-01 0.2137173E+01 0.7980960E-01 0.3864615E-01 -0.3950994E-01 -0.8637855E-03
73 1.395612 3.583321 1.160480 0.1579963E+00 0.6796419E+00 0.1461068E+01 0.4681782E+01 0.1928051E-01 0.2458543E+00 -0.3217981E+00 -0.7594381E-01
74 2.790493 0.381461 2.845734 0.1192399E+00 0.4764449E+00 0.7386191E+00 0.4178016E+01 0.3146619E-01 0.1623489E+00 -0.2055866E+00 -0.4323769E-01
76 2.544601 0.288484 4.306272 0.2622012E+00 0.9775942E+00 0.3829646E+01 0.7571450E+01 0.1516820E-02 0.4713409E+00 -0.6982833E+00 -0.2269424E+00
77 3.462026 1.665933 0.641198 0.8281350E-01 0.3319095E+00 0.3271747E+00 0.3266596E+01 0.2356414E-01 0.1004938E+00 -0.1180103E+00 -0.1751646E-01
78 2.971600 1.026662 -0.446748 0.1132794E+00 0.4679509E+00 0.6787696E+00 0.3905392E+01 0.2936553E-01 0.1541390E+00 -0.1912902E+00 -0.3715125E-01
83 -2.609229 -2.726711 -0.144036 0.2474560E+00 0.9075492E+00 0.3317305E+01 0.7405816E+01 0.2861549E-01 0.4313058E+00 -0.6357242E+00 -0.2044185E+00
84 -2.688616 -1.668317 0.870224 0.2477515E+00 0.9359508E+00 0.3403853E+01 0.7195384E+01 0.2156047E-01 0.4365970E+00 -0.6392064E+00 -0.2026093E+00
85 -2.209941 1.919258 -1.853021 0.1713481E+00 0.6689901E+00 0.1599703E+01 0.5444928E+01 0.4808516E-01 0.2632735E+00 -0.3592994E+00 -0.9602594E-01
86 -1.413646 3.692538 0.178401 0.1619115E+00 0.6393630E+00 0.1449634E+01 0.5183962E+01 0.1318900E+00 0.2446619E+00 -0.3294831E+00 -0.8482116E-01
87 -0.873531 4.544484 -0.903536 0.2624371E+00 0.9754509E+00 0.3825784E+01 0.7599465E+01 0.1610740E-02 0.4714462E+00 -0.6990297E+00 -0.2275835E+00
88 -0.583569 2.470518 -0.502955 0.5385088E-01 0.2049994E+00 0.1129328E+00 0.2581359E+01 0.2640722E-01 0.5621562E-01 -0.6118139E-01 -0.4965765E-02
91 0.025135 3.712999 0.042559 0.1358339E+00 0.5760429E+00 0.1053896E+01 0.4293770E+01 0.3083602E-01 0.1990653E+00 -0.2541199E+00 -0.5505459E-01
92 1.891934 1.382152 -1.747770 0.1736041E+00 0.7269693E+00 0.1750633E+01 0.5121106E+01 0.2825285E-01 0.2762818E+00 -0.3708214E+00 -0.9453951E-01
93 2.133281 1.503993 3.451889 0.1244889E+00 0.4814874E+00 0.7928284E+00 0.4442008E+01 0.1452452E-01 0.1693633E+00 -0.2183548E+00 -0.4899150E-01
94 0.147887 1.128725 -2.785718 0.9979903E-01 0.4015582E+00 0.5017123E+00 0.3684754E+01 0.2075506E-01 0.1285782E+00 -0.1567668E+00 -0.2818862E-01
95 4.338834 0.533307 0.113618 0.2457741E+00 0.8643474E+00 0.3167526E+01 0.7688088E+01 0.1514965E-02 0.4209403E+00 -0.6257938E+00 -0.2048535E+00
96 -2.917961 0.898326 -2.736867 0.2561964E+00 0.9285637E+00 0.3532326E+01 0.7669312E+01 0.7211323E-02 0.4514875E+00 -0.6708340E+00 -0.2193466E+00
97 -2.227779 -1.256380 -0.471154 0.1237926E+00 0.5306229E+00 0.8742141E+00 0.3993176E+01 0.2401592E-01 0.1767234E+00 -0.2207911E+00 -0.4406769E-01
98 -2.099724 -0.280249 1.506423 0.8644871E-02 0.3312754E-01 0.1851382E-02 0.7574514E+00 0.1055719E+01 0.6566778E-02 -0.4851670E-02 0.1715107E-02
99 -1.408865 0.940657 -2.687011 0.1976389E+00 0.7440649E+00 0.2120383E+01 0.6210450E+01 0.5195570E-01 0.3165516E+00 -0.4470869E+00 -0.1305353E+00
100 -1.287057 1.151551 -1.254462 0.3881147E-01 0.1472784E+00 0.5060699E-01 0.2081650E+01 0.5917655E-01 0.3732064E-01 -0.3782170E-01 -0.5010544E-03
102 -0.415904 0.863598 3.145541 0.8062812E-02 0.3390159E-01 0.2078637E-02 0.6589776E+00 0.2316493E+00 0.6581114E-02 -0.4686831E-02 0.1894283E-02
103 -0.298439 0.926934 0.387843 0.1815372E+00 0.5355670E+00 0.1526224E+01 0.7488737E+01 0.7035679E-02 0.2563745E+00 -0.3788573E+00 -0.1224828E+00
104 -0.679023 0.775218 1.359485 0.2367929E+00 0.1149146E+01 0.4081783E+01 0.5434827E+01 0.2036876E-02 0.4517499E+00 -0.6162132E+00 -0.1644633E+00
105 0.845534 -3.512977 2.732960 0.2455041E+00 0.8653909E+00 0.3163167E+01 0.7664763E+01 0.4447320E-02 0.4206075E+00 -0.6248672E+00 -0.2042598E+00
106 1.163331 -2.988658 1.362079 0.1831581E+00 0.6878414E+00 0.1778225E+01 0.5917911E+01 0.5528014E-01 0.2842479E+00 -0.3965355E+00 -0.1122876E+00
107 1.672433 -0.471168 3.286074 0.1380752E+00 0.5857730E+00 0.1089964E+01 0.4339205E+01 0.2940791E-01 0.2035367E+00 -0.2606302E+00 -0.5709347E-01
108 2.047933 -1.525717 -0.594145 0.1004747E+00 0.4231018E+00 0.5362003E+00 0.3536682E+01 0.4257502E-01 0.1328660E+00 -0.1599566E+00 -0.2709055E-01
109 3.072827 -0.252618 0.080925 0.1754634E+00 0.7351397E+00 0.1765909E+01 0.5154907E+01 0.3657853E-01 0.2804223E+00 -0.3770597E+00 -0.9663740E-01
110 1.652269 2.209873 1.613422 0.3809722E-01 0.1434260E+00 0.4816243E-01 0.2072401E+01 0.7682621E-01 0.3628919E-01 -0.3672186E-01 -0.4326769E-03
111 -1.542803 -2.565341 0.968571 0.1095810E+00 0.4325303E+00 0.6139282E+00 0.3997808E+01 0.2086309E-01 0.1441373E+00 -0.1801419E+00 -0.3600468E-01
112 1.751390 -2.687250 -1.648024 0.2540603E+00 0.9157860E+00 0.3457445E+01 0.7668561E+01 0.1217969E-01 0.4452460E+00 -0.6615455E+00 -0.2162995E+00
113 1.440766 -2.649122 -0.153213 0.1037158E+00 0.4151212E+00 0.5472602E+00 0.3800550E+01 0.2548353E-01 0.1349239E+00 -0.1660675E+00 -0.3114360E-01
114 1.043577 -2.008044 2.632338 0.1461019E+00 0.6256594E+00 0.1213946E+01 0.4463769E+01 0.1195082E-01 0.2206432E+00 -0.2848715E+00 -0.6422834E-01
116 1.189523 -1.283042 -1.639992 0.1600846E+00 0.6753106E+00 0.1488423E+01 0.4816064E+01 0.1814625E-01 0.2480659E+00 -0.3273041E+00 -0.7923823E-01
117 -1.080047 -1.428048 0.431446 0.5759769E-01 0.2159583E+00 0.1310780E+00 0.2741059E+01 0.2272417E-01 0.6065782E-01 -0.6732606E-01 -0.6668243E-02
118 -0.257683 -2.937006 1.882091 0.1722358E+00 0.6591710E+00 0.1573820E+01 0.5573837E+01 0.5765875E-01 0.2629498E+00 -0.3611069E+00 -0.9815707E-01
119 -0.126720 3.344576 -1.372056 0.1244933E+00 0.4997321E+00 0.8149601E+00 0.4280085E+01 0.3187145E-01 0.1724093E+00 -0.2198857E+00 -0.4747632E-01
120 3.469292 0.444268 1.360068 0.1546896E+00 0.5870028E+00 0.1235543E+01 0.5232887E+01 0.4254924E-01 0.2258221E+00 -0.3048935E+00 -0.7907141E-01
121 0.363288 -2.446263 -1.103768 0.2086714E+00 0.7870297E+00 0.2364999E+01 0.6427769E+01 0.5721502E-01 0.3419569E+00 -0.4871563E+00 -0.1451994E+00
122 0.356063 0.825111 1.157876 0.1824513E+00 0.5404438E+00 0.1546502E+01 0.7483547E+01 0.1106596E-01 0.2585922E+00 -0.3820734E+00 -0.1234812E+00
123 0.763509 2.277581 -2.209831 0.1599313E+00 0.6209069E+00 0.1368754E+01 0.5229687E+01 0.3532348E-01 0.2387824E+00 -0.3223380E+00 -0.8355563E-01
124 -2.282547 0.139050 -1.573883 0.1681112E+00 0.7215183E+00 0.1657811E+01 0.4890580E+01 0.2628445E-01 0.2672799E+00 -0.3541801E+00 -0.8690027E-01
125 2.886132 2.986692 1.294207 0.2078274E+00 0.7707997E+00 0.2334852E+01 0.6518929E+01 0.5324196E-01 0.3378328E+00 -0.4829657E+00 -0.1451329E+00
126 2.475645 4.230138 2.026776 0.2567577E+00 0.9304913E+00 0.3552217E+01 0.7681391E+01 0.4196920E-02 0.4528930E+00 -0.6731632E+00 -0.2202702E+00
127 0.318464 0.803790 5.159940 0.3305923E+00 -0.1786244E+01 0.6362988E+01 -0.6097619E+01 0.4171106E-02 0.1561191E+00 -0.7587993E+00 -0.6026801E+00
128 2.201676 2.864992 2.639274 0.1710212E+00 0.6666583E+00 0.1592423E+01 0.5446613E+01 0.4745827E-01 0.2624026E+00 -0.3581407E+00 -0.9573806E-01
129 -2.331095 4.313507 1.033962 0.3307935E+00 -0.1780486E+01 0.6348363E+01 -0.6123543E+01 0.4174424E-02 0.1575391E+00 -0.7601998E+00 -0.6026607E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 60 1 13 2.569779 2.570937 29
2 114 1 24 1.891358 1.891535 23
3 106 1 33 1.818645 1.818996 24
4 118 1 39 1.842461 1.843052 23
5 105 1 41 1.708150 1.708170 20
6 83 2 5 1.732681 1.732698 21
7 88 3 15 2.353858 2.355227 27
8 86 3 23 1.896273 1.897340 23
9 91 3 25 1.946264 1.946510 26
10 87 3 26 1.709502 1.709525 21
11 48 3 34 1.998481 1.999432 27
12 119 3 40 1.998562 1.999387 25
13 65 4 16 2.533408 2.534247 29
14 95 4 21 1.708353 1.708365 21
15 109 4 22 1.824147 1.824649 25
16 78 4 27 2.000233 2.000768 25
17 120 4 35 1.888657 1.889387 23
18 77 4 38 2.133546 2.134856 25
19 117 5 13 2.325471 2.326434 27
20 97 5 18 1.979251 1.979496 23
21 84 5 28 1.731224 1.731234 21
22 49 5 29 2.297348 2.297992 27
23 111 5 39 2.042050 2.042980 24
24 68 6 8 1.717959 1.717968 24
25 69 6 15 2.477278 2.478232 29
26 67 6 20 1.950071 1.950397 26
27 92 6 27 1.853644 1.854162 22
28 94 6 31 2.079381 2.080379 25
29 123 6 40 1.899417 1.900023 23
30 126 7 9 1.718082 1.718095 21
31 110 7 16 2.498455 2.499660 29
32 73 7 25 1.885406 1.885588 24
33 128 7 32 1.869979 1.870462 23
34 125 7 38 1.796601 1.796888 22
35 64 10 16 2.343597 2.345007 29
36 66 10 17 1.892940 1.894072 26
37 107 10 24 1.939483 1.939717 24
38 93 10 32 1.996941 1.997867 25
39 74 10 35 2.015866 2.016758 24
40 76 10 37 1.709811 1.709838 22
41 58 11 13 2.497672 2.498630 29
42 112 11 19 1.722629 1.722640 22
43 116 11 20 1.882922 1.883327 23
44 108 11 22 2.069416 2.069680 25
45 121 11 29 1.797841 1.798231 22
46 113 11 33 2.063834 2.064663 25
47 100 12 15 2.491593 2.492631 29
48 124 12 18 1.861394 1.861546 22
49 96 12 30 1.718963 1.718975 21
50 99 12 31 1.814686 1.815073 24
51 85 12 34 1.869057 1.869534 23
52 54 13 36 1.603503 1.603547 22
53 102 14 17 2.984575 2.991421 33
54 47 14 23 2.969227 2.975590 33
55 98 14 28 3.024190 3.072676 33
56 104 14 36 1.483127 1.483128 19
57 103 15 36 1.605975 1.606022 23
58 122 16 36 1.603791 1.603830 21
59 127 17 43 0.980627 0.980882 20
60 129 23 42 0.980500 0.980754 20

Timing

Factor
Cpu 35370.35
System 426.91
Elapsed 36580.71


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