GENERAL INFO

Title: /PMo P01Mo12O40-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114995
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo12O40P
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 0.55
System 0.01
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.03
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -347.8049 eV
Kinetic Energy 409.2715 eV
Coulomb (Steric+OrbInt) Energy -163.2173 eV
XC Energy -332.8332 eV
Solvation -10.3149 eV
Total Bonding Energy -444.8989 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000093746
Orthogonalized Fragments: 0.00056743209609
SCF: 0.00019665123774

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
0.00122584 -0.00116760 0.00055793 0.00178249

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00519355 -0.00435519 0.00299888 -0.00500780 -0.00507238 -0.00018575

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.815922 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.408 40.723 221.738 310.870
Internal Energy (kcal.mol-1): 0.889 0.889 124.813 126.591
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 220.878 226.840
G (kJ.mol-1 // kcal.mol-1) -42781.9 // -10225.1

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.100695 -2.443284 2.659627
Mo -0.100660 -2.443279 -2.659659
Mo 0.100726 2.443164 -2.659808
Mo -0.100763 2.443396 2.659870
Mo 2.443391 -2.659762 0.100687
Mo 2.443300 2.659797 -0.100646
Mo -2.443257 2.659959 0.100767
Mo -2.443483 -2.659977 -0.100774
Mo -2.659863 -0.100812 -2.443122
Mo -2.659743 0.100699 2.443254
Mo 2.659726 -0.100801 2.443276
Mo 2.659934 0.100821 -2.443374
O 0.899996 -0.900026 0.900100
O -0.900073 -0.900052 -0.900088
O 0.900025 0.900034 -0.900106
O -0.900057 0.900084 0.900113
O -3.032585 -1.200565 1.144217
O 3.032473 -1.200733 -1.144213
O -3.032483 1.200644 -1.144034
O 3.032499 1.200412 1.143834
O 1.200571 -1.144273 -3.032563
O 1.200688 1.144295 3.032492
O -1.200615 1.143944 -3.032566
O -1.200451 -1.143792 3.032534
O -1.143930 3.032568 -1.200600
O -1.144067 -3.032518 1.200614
O 1.144083 3.032675 1.200429
O 1.143689 -3.032604 -1.200257
O 3.401567 -1.543298 1.469628
O -3.401753 -1.543264 -1.469396
O 3.401657 1.543132 -1.469857
O -3.401384 1.543433 1.469733
O 1.543299 -1.469621 3.401461
O 1.543241 1.469487 -3.401640
O -1.543253 1.470049 3.401555
O -1.543486 -1.469927 -3.401277
O -1.470035 -3.401665 -1.543138
O -1.469617 3.401759 1.543182
O 1.469850 -3.401422 1.543399
O 1.469966 3.401317 -1.543490
O -0.189677 -3.640967 3.855428
O 0.189533 -3.641239 -3.855236
O -0.189605 3.640944 -3.855524
O 0.189713 3.641291 3.855437
O 3.641023 -3.855591 -0.189736
O 3.641207 3.855416 0.189578
O -3.641028 3.855656 -0.189666
O -3.641247 -3.855633 0.189829
O -3.855586 0.189482 -3.640904
O -3.855383 -0.189445 3.641159
O 3.855519 0.189623 3.640956
O 3.855554 -0.189658 -3.641211
P -0.000043 0.000030 -0.000000

Total CPs

Type CP Number
3,-3 53
3,+1 32
3,+3 14
3,-1 76

CP type: (3,-3) Atom

CP # x y z rho
1 0.100695 -2.443284 2.659627 0.1240649E+06
2 -0.100660 -2.443279 -2.659659 0.1240649E+06
3 0.100726 2.443164 -2.659808 0.1240649E+06
4 -0.100763 2.443396 2.659870 0.1240649E+06
5 2.443391 -2.659762 0.100687 0.1240649E+06
6 2.443300 2.659797 -0.100646 0.1240649E+06
7 -2.443257 2.659959 0.100767 0.1240649E+06
8 -2.443483 -2.659977 -0.100774 0.1240649E+06
9 -2.659863 -0.100812 -2.443122 0.1240649E+06
10 -2.659743 0.100699 2.443254 0.1240649E+06
11 2.659726 -0.100801 2.443276 0.1240649E+06
12 2.659934 0.100821 -2.443374 0.1240649E+06
13 0.899996 -0.900026 0.900100 0.3187842E+03
14 -0.900073 -0.900052 -0.900088 0.3187842E+03
15 0.900025 0.900034 -0.900106 0.3187842E+03
16 -0.900057 0.900084 0.900113 0.3187842E+03
17 -3.032585 -1.200565 1.144217 0.3190407E+03
18 3.032473 -1.200733 -1.144213 0.3190404E+03
19 -3.032483 1.200644 -1.144034 0.3190406E+03
20 3.032499 1.200412 1.143834 0.3190405E+03
21 1.200571 -1.144273 -3.032563 0.3190407E+03
22 1.200688 1.144295 3.032492 0.3190405E+03
23 -1.200615 1.143944 -3.032566 0.3190406E+03
24 -1.200451 -1.143792 3.032534 0.3190405E+03
25 -1.143930 3.032568 -1.200600 0.3190405E+03
26 -1.144067 -3.032518 1.200614 0.3190404E+03
27 1.144083 3.032675 1.200429 0.3190406E+03
28 1.143689 -3.032604 -1.200257 0.3190405E+03
29 3.401567 -1.543298 1.469628 0.3191230E+03
30 -3.401753 -1.543264 -1.469396 0.3191229E+03
31 3.401657 1.543132 -1.469857 0.3191231E+03
32 -3.401384 1.543433 1.469733 0.3191229E+03
33 1.543299 -1.469621 3.401461 0.3191230E+03
34 1.543241 1.469487 -3.401640 0.3191229E+03
35 -1.543253 1.470049 3.401555 0.3191231E+03
36 -1.543486 -1.469927 -3.401277 0.3191230E+03
37 -1.470035 -3.401665 -1.543138 0.3191231E+03
38 -1.469617 3.401759 1.543182 0.3191230E+03
39 1.469850 -3.401422 1.543399 0.3191230E+03
40 1.469966 3.401317 -1.543490 0.3191230E+03
41 -0.189677 -3.640967 3.855428 0.3195354E+03
42 0.189533 -3.641239 -3.855236 0.3195354E+03
43 -0.189605 3.640944 -3.855524 0.3195354E+03
44 0.189713 3.641291 3.855437 0.3195354E+03
45 3.641023 -3.855591 -0.189736 0.3195354E+03
46 3.641207 3.855416 0.189578 0.3195354E+03
47 -3.641028 3.855656 -0.189666 0.3195354E+03
48 -3.641247 -3.855633 0.189829 0.3195354E+03
49 -3.855586 0.189482 -3.640904 0.3195354E+03
50 -3.855383 -0.189445 3.641159 0.3195354E+03
51 3.855519 0.189623 3.640956 0.3195354E+03
52 3.855554 -0.189658 -3.641211 0.3195354E+03
53 -0.000043 0.000030 -0.000000 0.2439509E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 1.700787 -0.547945 -0.536563 0.8364760E-02 0.3455614E-01 0.9582044E-03 0.6873488E+00 -0.1451906E+01 0.6749028E-02 -0.4859021E-02 0.1890006E-02
55 -2.013789 -2.013655 -2.013353 0.1187432E-01 0.5531128E-01 0.1833178E-02 0.7699823E+00 -0.1161274E+01 0.1099308E-01 -0.8158332E-02 0.2834744E-02
57 -1.330352 -1.056121 -2.117076 0.2357023E-01 0.9310402E-01 0.1191856E-01 0.1434116E+01 -0.4506035E+01 0.2108075E-01 -0.1888550E-01 0.2195252E-02
60 -0.547883 0.536490 -1.700844 0.8367431E-02 0.3456809E-01 0.9588339E-03 0.6874767E+00 -0.1451868E+01 0.6751547E-02 -0.4861071E-02 0.1890476E-02
61 -1.700853 -0.547940 0.536512 0.8365093E-02 0.3455701E-01 0.9582858E-03 0.6873769E+00 -0.1451946E+01 0.6749240E-02 -0.4859226E-02 0.1890014E-02
63 -1.764642 -1.764620 1.764725 0.1166217E-01 0.5791972E-01 0.2242086E-02 0.7135411E+00 -0.1244523E+01 0.1137529E-01 -0.8270652E-02 0.3104639E-02
64 -1.764612 1.764690 -1.764678 0.1166229E-01 0.5792044E-01 0.2242140E-02 0.7135447E+00 -0.1244486E+01 0.1137544E-01 -0.8270773E-02 0.3104669E-02
65 -1.700792 0.547926 -0.536484 0.8366795E-02 0.3456476E-01 0.9587191E-03 0.6874559E+00 -0.1451951E+01 0.6750866E-02 -0.4860542E-02 0.1890324E-02
67 -0.547809 -0.536402 1.700820 0.8368920E-02 0.3457665E-01 0.9592952E-03 0.6875105E+00 -0.1451852E+01 0.6753267E-02 -0.4862371E-02 0.1890895E-02
74 -1.056048 2.117292 1.330209 0.2355917E-01 0.9304794E-01 0.1190306E-01 0.1433859E+01 -0.4502818E+01 0.2106706E-01 -0.1887213E-01 0.2194926E-02
75 -2.013488 2.013781 2.013563 0.1187413E-01 0.5531123E-01 0.1833178E-02 0.7699622E+00 -0.1161260E+01 0.1099302E-01 -0.8158232E-02 0.2834788E-02
79 -0.536544 1.700824 -0.547822 0.8366750E-02 0.3456476E-01 0.9586869E-03 0.6874498E+00 -0.1451912E+01 0.6750857E-02 -0.4860524E-02 0.1890332E-02
80 0.547919 0.536601 1.700845 0.8365739E-02 0.3456091E-01 0.9584410E-03 0.6873877E+00 -0.1451873E+01 0.6750017E-02 -0.4859805E-02 0.1890212E-02
83 0.536391 -1.700809 -0.547684 0.8368164E-02 0.3457374E-01 0.9591488E-03 0.6874647E+00 -0.1451868E+01 0.6752634E-02 -0.4861831E-02 0.1890802E-02
87 0.547928 -0.536523 -1.700870 0.8365519E-02 0.3455990E-01 0.9583895E-03 0.6873778E+00 -0.1451879E+01 0.6749804E-02 -0.4859634E-02 0.1890170E-02
89 -0.536604 -1.700802 0.547826 0.8366002E-02 0.3456270E-01 0.9585425E-03 0.6873882E+00 -0.1451874E+01 0.6750367E-02 -0.4860058E-02 0.1890309E-02
94 1.330100 -1.056113 2.117161 0.2356912E-01 0.9309924E-01 0.1191830E-01 0.1434078E+01 -0.4508974E+01 0.2107952E-01 -0.1888423E-01 0.2195288E-02
95 1.056402 -2.117160 1.329920 0.2356577E-01 0.9308861E-01 0.1191817E-01 0.1433902E+01 -0.4517112E+01 0.2107643E-01 -0.1888071E-01 0.2195720E-02
96 1.764535 -1.764855 -1.764612 0.1166225E-01 0.5792003E-01 0.2242119E-02 0.7135452E+00 -0.1244534E+01 0.1137536E-01 -0.8270715E-02 0.3104646E-02
99 2.013634 -2.013491 2.013558 0.1187591E-01 0.5532237E-01 0.1833941E-02 0.7699997E+00 -0.1161251E+01 0.1099532E-01 -0.8160048E-02 0.2835272E-02
100 2.117143 -1.330292 1.055975 0.2356155E-01 0.9305788E-01 0.1190481E-01 0.1433947E+01 -0.4500592E+01 0.2106965E-01 -0.1887483E-01 0.2194821E-02
102 1.700756 0.547803 0.536419 0.8367975E-02 0.3457182E-01 0.9590720E-03 0.6874771E+00 -0.1451905E+01 0.6752275E-02 -0.4861596E-02 0.1890679E-02
109 1.764714 1.764760 1.764532 0.1166199E-01 0.5791786E-01 0.2241955E-02 0.7135453E+00 -0.1244514E+01 0.1137494E-01 -0.8270407E-02 0.3104530E-02
113 0.536488 1.700884 0.547856 0.8365471E-02 0.3455933E-01 0.9583852E-03 0.6873826E+00 -0.1451911E+01 0.6749699E-02 -0.4859567E-02 0.1890132E-02
122 -2.117236 -1.330436 -1.055777 0.2355966E-01 0.9304565E-01 0.1190033E-01 0.1433944E+01 -0.4496445E+01 0.2106687E-01 -0.1887232E-01 0.2194545E-02
123 -1.330326 1.056110 2.117228 0.2356201E-01 0.9306071E-01 0.1190487E-01 0.1433950E+01 -0.4498443E+01 0.2107030E-01 -0.1887543E-01 0.2194876E-02
125 2.013691 2.013393 -2.013710 0.1187442E-01 0.5531320E-01 0.1833344E-02 0.7699661E+00 -0.1161288E+01 0.1099342E-01 -0.8158541E-02 0.2834880E-02
129 1.056218 2.117093 -1.330237 0.2356644E-01 0.9308832E-01 0.1191563E-01 0.1433974E+01 -0.4509505E+01 0.2107665E-01 -0.1888121E-01 0.2195432E-02
137 -2.117081 1.330519 1.055909 0.2356646E-01 0.9308411E-01 0.1191176E-01 0.1434041E+01 -0.4501101E+01 0.2107595E-01 -0.1888088E-01 0.2195074E-02
140 -1.056272 -2.117275 -1.330103 0.2355789E-01 0.9304287E-01 0.1190181E-01 0.1433807E+01 -0.4503051E+01 0.2106571E-01 -0.1887070E-01 0.2195010E-02
156 2.117208 1.330391 -1.055940 0.2355707E-01 0.9303447E-01 0.1189658E-01 0.1433853E+01 -0.4493892E+01 0.2106399E-01 -0.1886935E-01 0.2194632E-02
162 1.330326 1.055871 -2.117213 0.2356334E-01 0.9306744E-01 0.1190739E-01 0.1433981E+01 -0.4500851E+01 0.2107195E-01 -0.1887703E-01 0.2194913E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.119023 -1.118949 1.118828 0.4733009E-02 0.1928043E-01 0.1343051E-03 0.4768611E+00 -0.2918683E-03 0.3596493E-02 -0.2372877E-02 0.1223616E-02
66 -2.367407 -0.000032 0.000055 0.4266370E-02 0.1760686E-01 0.1500562E-03 0.4392335E+00 -0.3104916E+00 0.3256707E-02 -0.2111699E-02 0.1145009E-02
70 -1.118943 1.118969 -1.118913 0.4733285E-02 0.1928108E-01 0.1343137E-03 0.4768916E+00 -0.3707780E-03 0.3596637E-02 -0.2373005E-02 0.1223632E-02
73 -0.000006 2.367236 0.000040 0.4267321E-02 0.1761081E-01 0.1500803E-03 0.4392981E+00 -0.3109569E+00 0.3257485E-02 -0.2112267E-02 0.1145218E-02
77 -0.000151 -2.367032 0.000163 0.4268516E-02 0.1761621E-01 0.1501468E-03 0.4393683E+00 -0.3113520E+00 0.3258536E-02 -0.2113018E-02 0.1145518E-02
81 0.000180 0.000155 2.367367 0.4267325E-02 0.1761101E-01 0.1501257E-03 0.4392939E+00 -0.3107267E+00 0.3257519E-02 -0.2112285E-02 0.1145234E-02
90 0.000090 -0.000057 -2.367442 0.4266659E-02 0.1760816E-01 0.1500807E-03 0.4392508E+00 -0.3105411E+00 0.3256959E-02 -0.2111879E-02 0.1145080E-02
91 1.118937 -1.118888 -1.118931 0.4732718E-02 0.1927932E-01 0.1342906E-03 0.4768397E+00 -0.3902377E-03 0.3596268E-02 -0.2372705E-02 0.1223562E-02
98 1.844042 -1.843928 1.843951 0.1156736E-01 0.5202549E-01 0.1051989E-02 0.7836477E+00 -0.6709368E+00 0.1036965E-01 -0.7732929E-02 0.2636722E-02
112 -1.844188 -1.844108 -1.843798 0.1156594E-01 0.5201657E-01 0.1051664E-02 0.7836215E+00 -0.6709285E+00 0.1036782E-01 -0.7731490E-02 0.2636327E-02
116 2.367238 -0.000179 -0.000143 0.4267132E-02 0.1760999E-01 0.1500874E-03 0.4392861E+00 -0.3107827E+00 0.3257325E-02 -0.2112152E-02 0.1145173E-02
131 1.844099 1.843829 -1.844081 0.1156588E-01 0.5201752E-01 0.1051660E-02 0.7836007E+00 -0.6708549E+00 0.1036796E-01 -0.7731540E-02 0.2636420E-02
132 1.118854 1.119027 1.118919 0.4732859E-02 0.1927967E-01 0.1342946E-03 0.4768548E+00 -0.2946622E-03 0.3596345E-02 -0.2372773E-02 0.1223572E-02
144 -1.843921 1.844193 1.844012 0.1156574E-01 0.5201680E-01 0.1051671E-02 0.7835955E+00 -0.6709532E+00 0.1036781E-01 -0.7731411E-02 0.2636395E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -3.031199 -0.866501 -1.917809 0.1526212E+00 0.5980210E+00 0.1228753E+01 0.5022519E+01 0.6348845E-01 0.2248190E+00 -0.3001327E+00 -0.7531375E-01
59 -1.745777 -0.490042 -1.641882 0.3732395E-01 0.1525174E+00 0.5328138E-01 0.1883388E+01 0.1541147E-01 0.3738830E-01 -0.3664724E-01 0.7410597E-03
62 -1.885587 -0.550529 2.737472 0.1120193E+00 0.4636704E+00 0.6607345E+00 0.3868642E+01 0.1112614E-01 0.1520190E+00 -0.1881205E+00 -0.3610143E-01
68 -1.885737 0.550551 -2.737418 0.1119697E+00 0.4634597E+00 0.6600790E+00 0.3867543E+01 0.1111926E-01 0.1519287E+00 -0.1879925E+00 -0.3606378E-01
69 -1.745713 0.490008 1.641959 0.3732041E-01 0.1525015E+00 0.5326898E-01 0.1883286E+01 0.1554690E-01 0.3738375E-01 -0.3664213E-01 0.7416249E-03
71 -2.057355 -0.817557 -2.928460 0.1141642E+00 0.4475979E+00 0.6526886E+00 0.4136268E+01 0.1900977E-01 0.1517407E+00 -0.1915819E+00 -0.3984121E-01
72 -2.057187 0.817556 2.928659 0.1140810E+00 0.4472800E+00 0.6516532E+00 0.4134176E+01 0.1893456E-01 0.1515939E+00 -0.1913679E+00 -0.3977393E-01
76 -1.752248 2.836323 -0.591281 0.1543851E+00 0.6448501E+00 0.1330124E+01 0.4747845E+01 0.3187216E-01 0.2350437E+00 -0.3088749E+00 -0.7383118E-01
78 -0.817364 2.928841 2.057203 0.1141371E+00 0.4474833E+00 0.6523358E+00 0.4135690E+01 0.1895732E-01 0.1516911E+00 -0.1915113E+00 -0.3982024E-01
82 0.817535 2.928498 -2.057333 0.1141497E+00 0.4475423E+00 0.6525073E+00 0.4135904E+01 0.1899161E-01 0.1517150E+00 -0.1915445E+00 -0.3982946E-01
84 -0.490027 1.642019 1.745804 0.3730914E-01 0.1524550E+00 0.5323053E-01 0.1882913E+01 0.1550589E-01 0.3736998E-01 -0.3662620E-01 0.7437719E-03
85 -0.591312 1.752208 -2.836251 0.1544091E+00 0.6449698E+00 0.1330602E+01 0.4748196E+01 0.3189404E-01 0.2350967E+00 -0.3089510E+00 -0.7385430E-01
86 0.591329 -1.752429 -2.836188 0.1544841E+00 0.6452950E+00 0.1332041E+01 0.4749646E+01 0.3193080E-01 0.2352543E+00 -0.3091848E+00 -0.7393053E-01
88 0.489958 -1.641926 1.745676 0.3732604E-01 0.1525301E+00 0.5328960E-01 0.1883407E+01 0.1545851E-01 0.3739152E-01 -0.3665052E-01 0.7409989E-03
92 0.817471 -2.928612 2.057201 0.1141815E+00 0.4476780E+00 0.6529243E+00 0.4136568E+01 0.1901539E-01 0.1517734E+00 -0.1916274E+00 -0.3985393E-01
93 0.550498 -2.737520 -1.885449 0.1120173E+00 0.4636687E+00 0.6607185E+00 0.3868540E+01 0.1113090E-01 0.1520165E+00 -0.1881158E+00 -0.3609931E-01
97 1.641975 -1.745714 0.490018 0.3730380E-01 0.1524287E+00 0.5320939E-01 0.1882788E+01 0.1547273E-01 0.3736274E-01 -0.3661830E-01 0.7444353E-03
101 2.057193 -0.817403 2.928632 0.1142084E+00 0.4477808E+00 0.6532575E+00 0.4137241E+01 0.1904070E-01 0.1518209E+00 -0.1916965E+00 -0.3987565E-01
103 1.885758 -0.550708 -2.737539 0.1119072E+00 0.4632226E+00 0.6593113E+00 0.3865926E+01 0.1115551E-01 0.1518198E+00 -0.1878339E+00 -0.3601412E-01
104 1.641942 1.745736 -0.490000 0.3730734E-01 0.1524403E+00 0.5322114E-01 0.1882943E+01 0.1557191E-01 0.3736658E-01 -0.3662307E-01 0.7435103E-03
105 3.031043 -0.866505 1.917997 0.1526308E+00 0.5980716E+00 0.1228952E+01 0.5022618E+01 0.6347948E-01 0.2248405E+00 -0.3001631E+00 -0.7532258E-01
106 1.745672 -0.490026 1.641964 0.3732034E-01 0.1525040E+00 0.5326913E-01 0.1883250E+01 0.1539756E-01 0.3738412E-01 -0.3664226E-01 0.7418661E-03
107 3.299390 -0.054019 -3.084649 0.2398134E+00 0.8542765E+00 0.3035667E+01 0.7466846E+01 0.1551359E-02 0.4081607E+00 -0.6027522E+00 -0.1945916E+00
108 3.299275 0.054009 3.084466 0.2398123E+00 0.8542988E+00 0.3035706E+01 0.7466594E+01 0.1560502E-02 0.4081624E+00 -0.6027501E+00 -0.1945877E+00
110 1.745792 0.490044 -1.642022 0.3730438E-01 0.1524351E+00 0.5321389E-01 0.1882759E+01 0.1546423E-01 0.3736412E-01 -0.3661946E-01 0.7446543E-03
111 3.031197 0.866443 -1.918162 0.1527281E+00 0.5984377E+00 0.1230630E+01 0.5024878E+01 0.6355928E-01 0.2250345E+00 -0.3004596E+00 -0.7542506E-01
114 -3.299209 -0.053959 3.084566 0.2398104E+00 0.8542865E+00 0.3035641E+01 0.7466601E+01 0.1554225E-02 0.4081568E+00 -0.6027419E+00 -0.1945852E+00
115 -3.299374 0.053927 -3.084367 0.2398118E+00 0.8543025E+00 0.3035710E+01 0.7466533E+01 0.1562833E-02 0.4081620E+00 -0.6027483E+00 -0.1945864E+00
117 -3.030945 0.866535 1.918049 0.1526188E+00 0.5979845E+00 0.1228664E+01 0.5022691E+01 0.6347350E-01 0.2248096E+00 -0.3001230E+00 -0.7531344E-01
118 -1.918306 -3.031224 -0.866424 0.1527330E+00 0.5984459E+00 0.1230694E+01 0.5025084E+01 0.6355773E-01 0.2250427E+00 -0.3004739E+00 -0.7543121E-01
119 -1.752430 -2.836305 0.591281 0.1543607E+00 0.6447398E+00 0.1329664E+01 0.4747407E+01 0.3185289E-01 0.2349917E+00 -0.3087985E+00 -0.7380679E-01
120 -1.642065 -1.745833 -0.490055 0.3729394E-01 0.1523869E+00 0.5317569E-01 0.1882476E+01 0.1548481E-01 0.3735050E-01 -0.3660428E-01 0.7462150E-03
121 -0.866546 -1.918162 -3.030852 0.1526303E+00 0.5980119E+00 0.1228843E+01 0.5023092E+01 0.6346415E-01 0.2248298E+00 -0.3001567E+00 -0.7532687E-01
124 -0.364280 0.364282 0.364273 0.2017236E+00 0.7143420E+00 0.2291878E+01 0.6693215E+01 0.1004220E-04 0.3182755E+00 -0.4579656E+00 -0.1396900E+00
126 -1.641939 1.745837 0.490059 0.3730725E-01 0.1524446E+00 0.5322228E-01 0.1882882E+01 0.1544228E-01 0.3736723E-01 -0.3662332E-01 0.7439168E-03
127 0.866447 1.917875 -3.031113 0.1526217E+00 0.5980166E+00 0.1228764E+01 0.5022585E+01 0.6346743E-01 0.2248190E+00 -0.3001338E+00 -0.7531482E-01
128 2.057259 0.817329 -2.928774 0.1141857E+00 0.4476706E+00 0.6529427E+00 0.4136893E+01 0.1900669E-01 0.1517770E+00 -0.1916363E+00 -0.3985934E-01
130 0.550641 2.737610 1.885652 0.1119261E+00 0.4633050E+00 0.6595629E+00 0.3866328E+01 0.1115267E-01 0.1518545E+00 -0.1878828E+00 -0.3602829E-01
133 -0.550592 2.737438 -1.885700 0.1119971E+00 0.4635921E+00 0.6604593E+00 0.3868019E+01 0.1110367E-01 0.1519813E+00 -0.1880646E+00 -0.3608329E-01
134 2.836175 0.591172 1.752208 0.1543819E+00 0.6448572E+00 0.1330113E+01 0.4747632E+01 0.3186519E-01 0.2350406E+00 -0.3088668E+00 -0.7382627E-01
135 -2.737601 -1.885777 0.550707 0.1119216E+00 0.4632909E+00 0.6595062E+00 0.3866185E+01 0.1114599E-01 0.1518472E+00 -0.1878716E+00 -0.3602444E-01
136 -2.928581 2.057375 0.817435 0.1141735E+00 0.4476173E+00 0.6527820E+00 0.4136647E+01 0.1899979E-01 0.1517543E+00 -0.1916043E+00 -0.3985001E-01
138 -2.836237 0.591287 -1.752235 0.1544229E+00 0.6450411E+00 0.1330899E+01 0.4748380E+01 0.3189584E-01 0.2351277E+00 -0.3089951E+00 -0.7386741E-01
139 -0.817528 -2.928726 -2.057089 0.1140599E+00 0.4471952E+00 0.6513863E+00 0.4133687E+01 0.1890191E-01 0.1515561E+00 -0.1913133E+00 -0.3975727E-01
141 -0.364287 -0.364232 -0.364264 0.2017191E+00 0.7142887E+00 0.2291646E+01 0.6693467E+01 0.1260863E-04 0.3182593E+00 -0.4579464E+00 -0.1396871E+00
142 -0.054086 -3.084476 3.299180 0.2398125E+00 0.8543057E+00 0.3035727E+01 0.7466542E+01 0.1553220E-02 0.4081639E+00 -0.6027513E+00 -0.1945874E+00
143 0.054024 -3.084620 -3.299091 0.2398082E+00 0.8542842E+00 0.3035591E+01 0.7466508E+01 0.1552974E-02 0.4081524E+00 -0.6027337E+00 -0.1945813E+00
145 -0.550688 -2.737469 1.885618 0.1120305E+00 0.4637549E+00 0.6609258E+00 0.3868580E+01 0.1109201E-01 0.1520455E+00 -0.1881523E+00 -0.3610680E-01
146 0.866453 -1.917999 3.030935 0.1525996E+00 0.5979344E+00 0.1228387E+01 0.5022060E+01 0.6343909E-01 0.2247750E+00 -0.3000664E+00 -0.7529140E-01
147 2.737473 1.885596 0.550576 0.1120092E+00 0.4636270E+00 0.6605971E+00 0.3868422E+01 0.1112975E-01 0.1520005E+00 -0.1880943E+00 -0.3609378E-01
148 2.928739 -2.057216 0.817352 0.1141799E+00 0.4476643E+00 0.6528937E+00 0.4136597E+01 0.1899699E-01 0.1517693E+00 -0.1916226E+00 -0.3985326E-01
149 -3.084718 -3.299453 0.054133 0.2398164E+00 0.8542693E+00 0.3035708E+01 0.7467063E+01 0.1546292E-02 0.4081650E+00 -0.6027627E+00 -0.1945977E+00
150 -2.928885 -2.057294 -0.817262 0.1141899E+00 0.4476820E+00 0.6529930E+00 0.4137040E+01 0.1898438E-01 0.1517836E+00 -0.1916467E+00 -0.3986310E-01
151 -0.489983 -1.641939 -1.745687 0.3732212E-01 0.1525085E+00 0.5327498E-01 0.1883344E+01 0.1557643E-01 0.3738582E-01 -0.3664453E-01 0.7412917E-03
152 -0.591238 -1.752187 2.836149 0.1543759E+00 0.6448436E+00 0.1330015E+01 0.4747426E+01 0.3186593E-01 0.2350300E+00 -0.3088492E+00 -0.7381916E-01
153 0.364214 0.364263 -0.364272 0.2017244E+00 0.7143508E+00 0.2291921E+01 0.6693179E+01 0.9389176E-05 0.3182784E+00 -0.4579690E+00 -0.1396907E+00
154 1.752344 2.836311 0.591264 0.1544720E+00 0.6452234E+00 0.1331782E+01 0.4749555E+01 0.3191762E-01 0.2352257E+00 -0.3091456E+00 -0.7391987E-01
155 1.918191 3.030941 -0.866541 0.1526427E+00 0.5980661E+00 0.1229066E+01 0.5023318E+01 0.6347411E-01 0.2248559E+00 -0.3001952E+00 -0.7533934E-01
157 2.928732 2.057154 -0.817431 0.1140722E+00 0.4472396E+00 0.6515380E+00 0.4134019E+01 0.1890391E-01 0.1515773E+00 -0.1913447E+00 -0.3976740E-01
158 -2.836241 -0.591306 1.752390 0.1544716E+00 0.6452395E+00 0.1331809E+01 0.4749413E+01 0.3191523E-01 0.2352278E+00 -0.3091457E+00 -0.7391790E-01
159 -1.917985 3.031253 0.866439 0.1526633E+00 0.5981768E+00 0.1229479E+01 0.5023520E+01 0.6350860E-01 0.2249025E+00 -0.3002608E+00 -0.7535831E-01
160 -0.054033 3.084408 -3.299315 0.2398117E+00 0.8542978E+00 0.3035695E+01 0.7466569E+01 0.1556398E-02 0.4081610E+00 -0.6027476E+00 -0.1945866E+00
161 0.489986 1.641876 -1.745766 0.3732235E-01 0.1525116E+00 0.5327626E-01 0.1883324E+01 0.1545207E-01 0.3738648E-01 -0.3664504E-01 0.7414339E-03
163 1.885710 0.550741 2.737453 0.1119697E+00 0.4634937E+00 0.6601298E+00 0.3867263E+01 0.1111439E-01 0.1519344E+00 -0.1879954E+00 -0.3606102E-01
164 3.084555 -3.299332 -0.054123 0.2398179E+00 0.8542863E+00 0.3035783E+01 0.7466993E+01 0.1553672E-02 0.4081706E+00 -0.6027697E+00 -0.1945991E+00
165 2.737499 -1.885746 -0.550761 0.1120159E+00 0.4636949E+00 0.6607379E+00 0.3868242E+01 0.1110014E-01 0.1520193E+00 -0.1881149E+00 -0.3609560E-01
166 -3.084496 3.299456 -0.054048 0.2398136E+00 0.8542773E+00 0.3035675E+01 0.7466847E+01 0.1553774E-02 0.4081611E+00 -0.6027529E+00 -0.1945918E+00
167 0.591332 1.752502 2.836244 0.1544212E+00 0.6450110E+00 0.1330831E+01 0.4748513E+01 0.3189129E-01 0.2351203E+00 -0.3089878E+00 -0.7386754E-01
168 -2.737439 1.885802 -0.550620 0.1119648E+00 0.4634577E+00 0.6600455E+00 0.3867282E+01 0.1112549E-01 0.1519230E+00 -0.1879816E+00 -0.3605858E-01
169 -0.866480 1.918275 3.031112 0.1527170E+00 0.5983739E+00 0.1230405E+01 0.5024806E+01 0.6353478E-01 0.2250087E+00 -0.3004239E+00 -0.7541520E-01
170 2.836264 -0.591323 -1.752452 0.1543828E+00 0.6448529E+00 0.1330131E+01 0.4747709E+01 0.3185950E-01 0.2350411E+00 -0.3088689E+00 -0.7382784E-01
171 3.084613 3.299253 0.054055 0.2398105E+00 0.8542656E+00 0.3035583E+01 0.7466788E+01 0.1551771E-02 0.4081534E+00 -0.6027404E+00 -0.1945870E+00
172 0.364203 -0.364222 0.364269 0.2017203E+00 0.7143075E+00 0.2291742E+01 0.6693356E+01 0.5878577E-05 0.3182643E+00 -0.4579518E+00 -0.1396875E+00
173 1.918168 -3.030981 0.866501 0.1526184E+00 0.5980016E+00 0.1228692E+01 0.5022527E+01 0.6345964E-01 0.2248119E+00 -0.3001234E+00 -0.7531151E-01
174 1.752189 -2.836248 -0.591147 0.1543799E+00 0.6448333E+00 0.1330041E+01 0.4747703E+01 0.3186459E-01 0.2350338E+00 -0.3088592E+00 -0.7382544E-01
175 0.054074 3.084702 3.299298 0.2398112E+00 0.8542778E+00 0.3035629E+01 0.7466719E+01 0.1552485E-02 0.4081568E+00 -0.6027441E+00 -0.1945873E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 88 1 13 2.473149 2.474227 29
2 152 1 24 1.876358 1.876993 23
3 145 1 26 2.006327 2.006823 23
4 146 1 33 1.891942 1.892698 23
5 92 1 39 2.009621 2.010468 27
6 142 1 41 1.717178 1.717190 21
7 151 2 14 2.473196 2.474275 29
8 86 2 21 1.876080 1.876721 25
9 93 2 28 2.006380 2.006984 25
10 121 2 36 1.891866 1.892630 25
11 139 2 37 2.010053 2.010817 23
12 143 2 42 1.717186 1.717196 21
13 161 3 15 2.473192 2.474270 29
14 85 3 23 1.876276 1.876918 25
15 133 3 25 2.006453 2.006950 23
16 127 3 34 1.891881 1.892637 23
17 82 3 40 2.009736 2.010502 23
18 160 3 43 1.717180 1.717192 21
19 84 4 16 2.473344 2.474425 29
20 167 4 22 1.876242 1.876877 23
21 130 4 27 2.006704 2.007200 23
22 169 4 35 1.891634 1.892387 23
23 78 4 38 2.009780 2.010543 23
24 175 4 44 1.717181 1.717192 21
25 97 5 13 2.473419 2.474496 29
26 165 5 18 2.006380 2.006877 23
27 174 5 28 1.876351 1.876987 23
28 148 5 29 2.009626 2.010391 23
29 173 5 39 1.891894 1.892650 23
30 164 5 45 1.717170 1.717185 23
31 104 6 15 2.473378 2.474459 29
32 147 6 20 2.006413 2.006910 23
33 154 6 27 1.876112 1.876747 23
34 157 6 31 2.010007 2.010771 23
35 155 6 40 1.891832 1.892586 23
36 171 6 46 1.717183 1.717194 21
37 126 7 16 2.473375 2.474452 29
38 168 7 19 2.006569 2.007064 23
39 76 7 25 1.876338 1.876973 23
40 136 7 32 2.009654 2.010418 23
41 159 7 38 1.891772 1.892528 23
42 166 7 47 1.717177 1.717189 21
43 120 8 14 2.473531 2.474610 29
44 135 8 17 2.006720 2.007218 23
45 119 8 26 1.876400 1.877042 26
46 150 8 30 2.009591 2.010435 26
47 118 8 37 1.891591 1.892354 25
48 149 8 48 1.717173 1.717185 23
49 59 9 14 2.473176 2.474256 29
50 138 9 19 1.876236 1.876873 23
51 68 9 23 2.006556 2.007161 25
52 58 9 30 1.891880 1.892643 25
53 71 9 36 2.009686 2.010450 23
54 115 9 49 1.717179 1.717190 21
55 69 10 16 2.473216 2.474293 29
56 158 10 17 1.876112 1.876748 23
57 62 10 24 2.006375 2.006979 25
58 117 10 32 1.891892 1.892648 23
59 72 10 35 2.009978 2.010744 23
60 114 10 50 1.717182 1.717196 23
61 106 11 13 2.473217 2.474299 29
62 134 11 20 1.876343 1.876977 23
63 163 11 22 2.006547 2.007153 25
64 105 11 29 1.891855 1.892613 25
65 101 11 33 2.009526 2.010372 27
66 108 11 51 1.717179 1.717190 23
67 110 12 15 2.473398 2.474476 29
68 170 12 18 1.876339 1.876974 23
69 103 12 21 2.006773 2.007376 26
70 111 12 31 1.891600 1.892359 27
71 128 12 34 2.009607 2.010371 23
72 107 12 52 1.717177 1.717190 23
73 172 13 53 1.558958 1.558959 19
74 141 14 53 1.558962 1.558962 21
75 153 15 53 1.558948 1.558948 21
76 124 16 53 1.558950 1.558952 20

Timing

Factor
Cpu 31555.04
System 1427.10
Elapsed 33561.09


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