GENERAL INFO

Title: /PMoW P01Mo04W07O39-0H-iso-231000
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115083
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo4O39PW7
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: -7
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.02
Elapsed 0.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.65

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

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 -360.2359 eV
Kinetic Energy 402.1487 eV
Coulomb (Steric+OrbInt) Energy -50.5925 eV
XC Energy -385.2321 eV
Solvation -58.4999 eV
Total Bonding Energy -452.4117 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000072490
Orthogonalized Fragments: 0.00046555878662
SCF: 0.00028673219365

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
2.48246414 2.62399475 -0.75506927 3.69027184

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.35344696 -5.08864965 3.07407996 16.50917752 -5.60079174 3.84426945

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.639220 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.108 41.356 226.442 316.906
Internal Energy (kcal.mol-1): 0.889 0.889 120.107 121.884
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 211.985 217.947
G (kJ.mol-1 // kcal.mol-1) -43534 // -10404.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.110983 0.008605 3.544303
W 0.107360 0.010372 -3.538481
W -2.500854 -2.044850 1.718369
W -2.490063 -2.061332 -1.696191
W -2.561593 1.834672 1.708669
W 2.597236 1.739404 1.865921
W 2.515300 -1.853472 -1.829576
P -0.085673 -0.078734 0.005386
Mo -0.101335 3.620603 -0.001425
Mo 2.513477 -1.869363 1.848112
Mo 2.599448 1.769686 -1.892741
Mo -2.577719 1.842185 -1.737230
O 0.844359 -0.075403 1.270237
O -1.025084 -1.317781 0.009241
O 0.840231 -0.097285 -1.262074
O -0.921991 1.250476 0.004879
O -3.026881 0.073613 1.602667
O 3.065850 -1.586286 -0.003422
O -3.032323 0.090113 -1.621870
O 3.085059 1.764459 -0.000132
O 1.415649 -3.176663 -1.508919
O 1.167077 2.952733 1.304545
O -1.162169 -1.285672 -2.913354
O -1.148691 1.353284 2.954764
O -1.144299 1.361847 -2.971073
O -1.161893 -1.291060 2.936992
O 1.170066 2.974807 -1.312000
O 1.373770 -3.133089 1.482676
O 3.405835 0.099432 2.113226
O -3.428623 -2.152191 0.003139
O 3.390338 0.117723 -2.114562
O -3.399985 2.251300 0.000711
O 1.479525 1.384666 3.435743
O 1.540335 -1.280281 -3.460075
O -1.471600 3.478799 1.344768
O -1.789205 -3.668198 -1.666052
O -1.794416 -3.652135 1.673066
O -1.465040 3.489760 -1.337814
O 1.531446 -1.288902 3.483306
O 1.470744 1.390127 -3.452466
O -0.191732 0.015039 5.264150
O 3.915905 -2.653825 -2.531286
O -0.196383 -0.008015 -5.257841
O 0.225506 5.331078 0.011489
O 3.882104 -2.717583 2.536053
O 3.758673 2.879747 -2.562257
O -3.758431 2.537796 -2.815884
O -3.864165 -2.290198 2.803841
O -3.854985 -2.289493 -2.783240
O -3.751366 2.519783 2.797928
O 3.759423 2.854500 2.545782

Total CPs

Type CP Number
3,-3 51
3,+1 35
3,+3 12
3,-1 73

CP type: (3,-3) Atom

CP # x y z rho
1 0.110983 0.008605 3.544303 0.4361414E+07
2 0.107360 0.010372 -3.538481 0.4361414E+07
3 -2.500854 -2.044850 1.718369 0.4361415E+07
4 -2.490063 -2.061332 -1.696191 0.4361415E+07
5 -2.561593 1.834672 1.708669 0.4361414E+07
6 2.597236 1.739404 1.865921 0.4361415E+07
7 2.515300 -1.853472 -1.829576 0.4361415E+07
8 -0.085673 -0.078734 0.005386 0.2439569E+04
9 -0.101335 3.620603 -0.001425 0.1240651E+06
10 2.513477 -1.869363 1.848112 0.1240649E+06
11 2.599448 1.769686 -1.892741 0.1240650E+06
12 -2.577719 1.842185 -1.737230 0.1240650E+06
13 0.844359 -0.075403 1.270237 0.3187899E+03
14 -1.025084 -1.317781 0.009241 0.3187671E+03
15 0.840231 -0.097285 -1.262074 0.3187877E+03
16 -0.921991 1.250476 0.004879 0.3187849E+03
17 -3.026881 0.073613 1.602667 0.3190061E+03
18 3.065850 -1.586286 -0.003422 0.3188838E+03
19 -3.032323 0.090113 -1.621870 0.3191405E+03
20 3.085059 1.764459 -0.000132 0.3189128E+03
21 1.415649 -3.176663 -1.508919 0.3193237E+03
22 1.167077 2.952733 1.304545 0.3189443E+03
23 -1.162169 -1.285672 -2.913354 0.3188319E+03
24 -1.148691 1.353284 2.954764 0.3188625E+03
25 -1.144299 1.361847 -2.971073 0.3189277E+03
26 -1.161893 -1.291060 2.936992 0.3188285E+03
27 1.170066 2.974807 -1.312000 0.3190050E+03
28 1.373770 -3.133089 1.482676 0.3194756E+03
29 3.405835 0.099432 2.113226 0.3190453E+03
30 -3.428623 -2.152191 0.003139 0.3188823E+03
31 3.390338 0.117723 -2.114562 0.3191195E+03
32 -3.399985 2.251300 0.000711 0.3189851E+03
33 1.479525 1.384666 3.435743 0.3189192E+03
34 1.540335 -1.280281 -3.460075 0.3189188E+03
35 -1.471600 3.478799 1.344768 0.3190134E+03
36 -1.789205 -3.668198 -1.666052 0.3192687E+03
37 -1.794416 -3.652135 1.673066 0.3192616E+03
38 -1.465040 3.489760 -1.337814 0.3190696E+03
39 1.531446 -1.288902 3.483306 0.3189691E+03
40 1.470744 1.390127 -3.452466 0.3189797E+03
41 -0.191732 0.015039 5.264150 0.3192805E+03
42 3.915905 -2.653825 -2.531286 0.3192241E+03
43 -0.196383 -0.008015 -5.257841 0.3192825E+03
44 0.225506 5.331078 0.011489 0.3193841E+03
45 3.882104 -2.717583 2.536053 0.3193525E+03
46 3.758673 2.879747 -2.562257 0.3193949E+03
47 -3.758431 2.537796 -2.815884 0.3193800E+03
48 -3.864165 -2.290198 2.803841 0.3192224E+03
49 -3.854985 -2.289493 -2.783240 0.3192257E+03
50 -3.751366 2.519783 2.797928 0.3192516E+03
51 3.759423 2.854500 2.545782 0.3192642E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -1.740750 -0.017752 -0.749452 0.9150087E-02 0.3861315E-01 0.1236606E-02 0.7143647E+00 -0.1491207E+01 0.7584854E-02 -0.5516419E-02 0.2068435E-02
58 -0.209251 -2.526242 1.917678 0.3077781E-02 0.1225877E-01 0.1321079E-03 0.3660687E+00 -0.1546233E+01 0.2230109E-02 -0.1395526E-02 0.8345825E-03
60 -2.191436 -1.740511 0.037359 0.2915403E-01 0.1225402E+00 0.2158082E-01 0.1552979E+01 -0.7423808E+01 0.2835264E-01 -0.2607022E-01 0.2282420E-02
61 -2.980690 -0.341821 -0.014055 0.5264008E-02 0.2138768E-01 0.3858074E-03 0.5132280E+00 -0.1464348E+01 0.4021979E-02 -0.2697037E-02 0.1324942E-02
66 -1.730777 -0.021054 0.745700 0.9646284E-02 0.4088008E-01 0.1376618E-02 0.7368315E+00 -0.1483020E+01 0.8068419E-02 -0.5916818E-02 0.2151601E-02
69 -1.243489 2.299534 -0.700764 0.2260494E-01 0.8982015E-01 0.1154147E-01 0.1386473E+01 -0.7225435E+01 0.2015891E-01 -0.1786278E-01 0.2296127E-02
71 -1.764607 0.015421 2.458350 0.1169334E-01 0.5705106E-01 0.2216050E-02 0.7276357E+00 -0.1284217E+01 0.1123819E-01 -0.8213621E-02 0.3024572E-02
74 -0.191658 -2.550754 -1.924129 0.2945483E-02 0.1161965E-01 0.1183405E-03 0.3589338E+00 -0.1543991E+01 0.2110386E-02 -0.1315861E-02 0.7945253E-03
75 -0.235779 -2.558616 -1.169935 0.2780242E-02 0.1099135E-01 0.8889975E-04 0.3446404E+00 -0.1300730E+01 0.1989728E-02 -0.1231618E-02 0.7581101E-03
78 -1.072357 2.407918 0.579118 0.2347770E-01 0.9261038E-01 0.1167122E-01 0.1432340E+01 -0.4249093E+01 0.2096213E-01 -0.1877166E-01 0.2190466E-02
79 -0.268298 -2.569157 1.166493 0.3003306E-02 0.1196995E-01 0.1055362E-03 0.3599041E+00 -0.1318178E+01 0.2174492E-02 -0.1356498E-02 0.8179941E-03
81 0.544886 1.533420 -0.849049 0.7203844E-02 0.2943810E-01 0.6888204E-03 0.6289903E+00 -0.1440491E+01 0.5677861E-02 -0.3996198E-02 0.1681663E-02
83 0.526471 1.535647 0.839359 0.7678641E-02 0.3179897E-01 0.7948424E-03 0.6476505E+00 -0.1428783E+01 0.6157937E-02 -0.4366132E-02 0.1791805E-02
84 -0.127101 2.206385 1.988161 0.5388415E-02 0.2241457E-01 0.5780108E-03 0.5091562E+00 -0.3060084E+01 0.4211284E-02 -0.2818924E-02 0.1392359E-02
86 1.788157 2.537340 -0.011113 0.1225208E-01 0.6128751E-01 0.2499816E-02 0.7321345E+00 -0.1246788E+01 0.1208420E-01 -0.8846517E-02 0.3237680E-02
91 -0.564449 0.789886 1.573036 0.8847871E-02 0.3682947E-01 0.1046962E-02 0.7081888E+00 -0.1408976E+01 0.7225004E-02 -0.5242641E-02 0.1982364E-02
92 -0.128837 2.224632 -2.000010 0.5235941E-02 0.2168988E-01 0.5390776E-03 0.5015881E+00 -0.2940120E+01 0.4068288E-02 -0.2714106E-02 0.1354182E-02
94 -2.140332 1.704995 -0.150403 0.2359545E-01 0.9117433E-01 0.1102453E-01 0.1467082E+01 -0.3527713E+01 0.2076906E-01 -0.1874454E-01 0.2024520E-02
95 -0.614035 -0.849120 1.537836 0.9482657E-02 0.4061613E-01 0.1321141E-02 0.7207721E+00 -0.1449975E+01 0.7989147E-02 -0.5824259E-02 0.2164887E-02
96 -0.619136 -0.858026 -1.516635 0.9675723E-02 0.4177039E-01 0.1397220E-02 0.7247981E+00 -0.1449857E+01 0.8223193E-02 -0.6003790E-02 0.2219403E-02
97 3.020741 0.085912 -0.089015 0.4632870E-02 0.1871104E-01 0.4323728E-03 0.4741679E+00 -0.5541040E+01 0.3488180E-02 -0.2298601E-02 0.1189579E-02
99 1.380121 -0.849840 2.173732 0.2403866E-01 0.9356045E-01 0.1060217E-01 0.1474703E+01 -0.2495569E+01 0.2134232E-01 -0.1929453E-01 0.2047794E-02
101 1.333221 -0.817794 -2.200617 0.2593367E-01 0.1013762E+00 0.1369696E-01 0.1544485E+01 -0.3476937E+01 0.2341995E-01 -0.2149585E-01 0.1924097E-02
102 1.671143 -0.789055 0.016555 0.8229585E-02 0.3492243E-01 0.9401244E-03 0.6619195E+00 -0.1407819E+01 0.6783566E-02 -0.4836523E-02 0.1947043E-02
103 2.047281 0.046402 -2.853969 0.1215865E-01 0.5708528E-01 0.2054685E-02 0.7760644E+00 -0.1216721E+01 0.1136012E-01 -0.8448927E-02 0.2911196E-02
104 2.099097 -0.086136 -1.666071 0.2062732E-01 0.8195004E-01 0.9664196E-02 0.1304574E+01 -0.9043869E+01 0.1811292E-01 -0.1573832E-01 0.2374592E-02
106 2.048772 0.017260 2.848093 0.1207856E-01 0.5633620E-01 0.2005984E-02 0.7777699E+00 -0.1218031E+01 0.1121506E-01 -0.8346067E-02 0.2868992E-02
108 1.705089 0.777130 -0.019047 0.6209127E-02 0.2457863E-01 0.4711570E-03 0.5880843E+00 -0.1418506E+01 0.4698702E-02 -0.3252745E-02 0.1445957E-02
110 1.337149 0.756459 2.174935 0.2258185E-01 0.8430504E-01 0.8964858E-02 0.1474661E+01 -0.2849556E+01 0.1923090E-01 -0.1738553E-01 0.1845365E-02
112 1.391209 0.780889 -2.129097 0.2032459E-01 0.7625493E-01 0.6690264E-02 0.1367880E+01 -0.2273316E+01 0.1705531E-01 -0.1504688E-01 0.2008427E-02
113 2.111276 -0.284187 1.676585 0.2011450E-01 0.7595266E-01 0.6955444E-02 0.1349747E+01 -0.2518611E+01 0.1693031E-01 -0.1487246E-01 0.2057853E-02
116 -0.573427 0.796813 -1.571061 0.8399590E-02 0.3465144E-01 0.9331837E-03 0.6902218E+00 -0.1415981E+01 0.6771789E-02 -0.4880718E-02 0.1891071E-02
118 -1.767801 0.033239 -2.460650 0.1157827E-01 0.5645524E-01 0.2169809E-02 0.7232941E+00 -0.1283377E+01 0.1111061E-01 -0.8107415E-02 0.3003197E-02
134 1.722961 -2.802992 -0.003118 0.7395008E-02 0.3348045E-01 0.1111869E-02 0.5777230E+00 -0.1826926E+01 0.6386009E-02 -0.4401906E-02 0.1984103E-02
139 -2.012472 2.917172 -0.007920 0.1236809E-01 0.5809388E-01 0.2074608E-02 0.7846103E+00 -0.1190020E+01 0.1158152E-01 -0.8639578E-02 0.2941946E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.164835 0.020017 -1.569298 0.5067137E-02 0.2101308E-01 0.1600059E-03 0.4902240E+00 -0.3250503E+00 0.3931393E-02 -0.2609516E-02 0.1321877E-02
67 -1.153532 -0.008012 1.581034 0.5204108E-02 0.2163175E-01 0.1679354E-03 0.4978501E+00 -0.2901899E+00 0.4054016E-02 -0.2700094E-02 0.1353922E-02
80 -0.177462 -2.282734 -1.474646 0.2679000E-02 0.1070100E-01 0.6949058E-04 0.3327694E+00 -0.5800815E+00 0.1931873E-02 -0.1188497E-02 0.7433763E-03
82 1.133690 1.496746 -0.026631 0.4067641E-02 0.1643121E-01 0.1002110E-03 0.4346917E+00 -0.1352007E+00 0.3036140E-02 -0.1964477E-02 0.1071663E-02
85 0.026209 1.625060 -1.617386 0.4200465E-02 0.1733661E-01 0.1303027E-03 0.4346548E+00 -0.3563709E+00 0.3203412E-02 -0.2072671E-02 0.1130741E-02
87 0.018654 1.628939 1.620893 0.4407886E-02 0.1838632E-01 0.1491951E-03 0.4441218E+00 -0.3363412E+00 0.3404628E-02 -0.2212674E-02 0.1191953E-02
105 2.324604 0.085033 -0.010704 0.3704266E-02 0.1523888E-01 0.1004255E-03 0.4010179E+00 -0.3185482E+00 0.2794441E-02 -0.1779162E-02 0.1015279E-02
114 -0.191005 -2.244894 1.512942 0.2839678E-02 0.1143803E-01 0.7987098E-04 0.3430656E+00 -0.6520559E+00 0.2069837E-02 -0.1280168E-02 0.7896691E-03
125 -1.807971 2.600236 -0.014770 0.1173942E-01 0.5285381E-01 0.1034440E-02 0.7905840E+00 -0.5335940E+00 0.1055003E-01 -0.7886599E-02 0.2663427E-02
136 1.832660 0.033336 -2.522393 0.1144699E-01 0.5175054E-01 0.1006649E-02 0.7741955E+00 -0.4342468E+00 0.1029447E-01 -0.7651298E-02 0.2643169E-02
137 1.846743 -0.006319 2.536113 0.1148540E-01 0.5173417E-01 0.1034450E-02 0.7787764E+00 -0.4641382E+00 0.1030108E-01 -0.7668626E-02 0.2632458E-02
158 -2.392791 -0.051158 -0.015942 0.4865509E-02 0.2035140E-01 0.2073622E-03 0.4730415E+00 -0.6666524E+00 0.3793028E-02 -0.2498205E-02 0.1294823E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.110495 -2.928569 -1.679657 0.2333556E+00 0.8913784E+00 0.3014660E+01 0.6837775E+01 0.1035706E-01 0.4025233E+00 -0.5822019E+00 -0.1796787E+00
55 -2.971090 -2.101788 -0.784586 0.1426883E+00 0.5510548E+00 0.1065731E+01 0.4872280E+01 0.4245156E-01 0.2037130E+00 -0.2696624E+00 -0.6594933E-01
56 -3.227601 -2.183623 -2.282425 0.2300849E+00 0.8499220E+00 0.2857866E+01 0.7004562E+01 0.2126745E-01 0.3897091E+00 -0.5669378E+00 -0.1772286E+00
57 -2.975723 -2.094035 0.799298 0.1393085E+00 0.5370672E+00 0.1011006E+01 0.4803380E+01 0.3720201E-01 0.1970003E+00 -0.2597338E+00 -0.6273348E-01
59 -2.760010 -0.928635 -1.651470 0.7000424E-01 0.2901951E+00 0.2337209E+00 0.2823560E+01 0.5075238E-02 0.8250681E-01 -0.9246485E-01 -0.9958040E-02
62 -2.763490 -0.928687 1.652923 0.7624289E-01 0.3193659E+00 0.2862331E+00 0.2957946E+01 0.5713588E-02 0.9258878E-01 -0.1053361E+00 -0.1274730E-01
63 -1.782403 -1.637936 -2.330212 0.1319396E+00 0.5518427E+00 0.9696761E+00 0.4269952E+01 0.1414510E-01 0.1901547E+00 -0.2423487E+00 -0.5219401E-01
64 -1.723205 -1.647129 -0.829012 0.4936271E-01 0.1956646E+00 0.9883771E-01 0.2339372E+01 0.1805752E-01 0.5168294E-01 -0.5444973E-01 -0.2766791E-02
65 -1.728652 -1.639653 0.848892 0.4884062E-01 0.1939042E+00 0.9669978E-01 0.2319144E+01 0.1577667E-01 0.5105454E-01 -0.5363301E-01 -0.2578475E-02
68 -1.787448 -1.632687 2.353089 0.1320576E+00 0.5506469E+00 0.9688205E+00 0.4285604E+01 0.1436921E-01 0.1901017E+00 -0.2425418E+00 -0.5244003E-01
70 -1.973250 2.693387 1.504270 0.1221566E+00 0.4887095E+00 0.7735683E+00 0.4240566E+01 0.1887427E-01 0.1678018E+00 -0.2134262E+00 -0.4562440E-01
72 -0.182425 -3.384184 -1.583611 0.4553097E-02 0.1747959E-01 0.5659935E-03 0.4930905E+00 0.1374604E+00 0.3272392E-02 -0.2174885E-02 0.1097507E-02
73 -0.201378 -3.353159 1.570602 0.4760993E-02 0.1850386E-01 0.6352916E-03 0.5017800E+00 0.1423509E+00 0.3470847E-02 -0.2315728E-02 0.1155119E-02
76 -0.822447 3.529968 -0.703534 0.1453011E+00 0.5675906E+00 0.1097248E+01 0.4875579E+01 0.5164185E-01 0.2099040E+00 -0.2779103E+00 -0.6800632E-01
77 -0.825210 3.523920 0.705409 0.1405958E+00 0.5515701E+00 0.1024612E+01 0.4749335E+01 0.4841569E-01 0.2010780E+00 -0.2642635E+00 -0.6318546E-01
88 1.840207 2.391855 -1.572272 0.1267301E+00 0.5310658E+00 0.8665894E+00 0.4148885E+01 0.1130684E-01 0.1803164E+00 -0.2278664E+00 -0.4754997E-01
89 1.832177 2.372515 1.555644 0.1343518E+00 0.5651414E+00 0.1001877E+01 0.4297294E+01 0.1161984E-01 0.1953810E+00 -0.2494767E+00 -0.5409566E-01
90 3.016154 0.853329 1.992778 0.1838554E+00 0.7212997E+00 0.1853056E+01 0.5679255E+01 0.4637733E-01 0.2909018E+00 -0.4014787E+00 -0.1105769E+00
93 1.645560 -0.960129 -1.516037 0.3738381E-01 0.1421621E+00 0.4836287E-01 0.2025981E+01 0.4079256E-01 0.3569441E-01 -0.3584831E-01 -0.1538939E-03
98 1.649661 -0.958599 1.532789 0.3356523E-01 0.1334052E+00 0.4074902E-01 0.1804083E+01 0.4131419E-01 0.3226229E-01 -0.3117327E-01 0.1089015E-02
100 -0.569145 -0.672056 -3.191071 0.1469546E+00 0.6262117E+00 0.1234769E+01 0.4503299E+01 0.1847825E-01 0.2218694E+00 -0.2871859E+00 -0.6531648E-01
107 1.696217 0.813485 -1.565165 0.2550998E-01 0.1012583E+00 0.2027326E-01 0.1504409E+01 0.8304023E-01 0.2322363E-01 -0.2113269E-01 0.2090944E-02
109 1.991174 -1.534792 -2.681833 0.1287115E+00 0.5004734E+00 0.8556314E+00 0.4517808E+01 0.2212161E-01 0.1776224E+00 -0.2301264E+00 -0.5250400E-01
111 1.988637 -1.547476 2.695349 0.1190059E+00 0.4561623E+00 0.7036422E+00 0.4349521E+01 0.2687565E-01 0.1586973E+00 -0.2033541E+00 -0.4465678E-01
115 2.959694 -0.810986 -1.971890 0.8021544E-01 0.3238583E+00 0.3064213E+00 0.3174594E+01 0.4870604E-03 0.9681464E-01 -0.1126647E+00 -0.1585008E-01
117 -3.237444 -2.176551 2.303733 0.2300303E+00 0.8491128E+00 0.2854574E+01 0.7008462E+01 0.2135407E-01 0.3894761E+00 -0.5666740E+00 -0.1771979E+00
119 -2.802974 0.906260 -1.672104 0.1834544E+00 0.7434324E+00 0.1874371E+01 0.5490164E+01 0.3030112E-01 0.2939706E+00 -0.4020832E+00 -0.1081125E+00
120 -2.796398 0.885551 1.649197 0.1903385E+00 0.7778715E+00 0.2068083E+01 0.5579345E+01 0.2226496E-01 0.3104791E+00 -0.4264904E+00 -0.1160113E+00
121 -1.805365 1.569589 2.360233 0.1387974E+00 0.5764975E+00 0.1071686E+01 0.4447523E+01 0.9509492E-02 0.2029157E+00 -0.2617069E+00 -0.5879128E-01
122 -1.816330 1.578586 -2.375414 0.1285573E+00 0.5311848E+00 0.8900207E+00 0.4248106E+01 0.9973699E-02 0.1825529E+00 -0.2323095E+00 -0.4975666E-01
123 -1.720550 1.518031 -0.851587 0.3717921E-01 0.1505144E+00 0.5223435E-01 0.1896133E+01 0.1896294E-01 0.3697720E-01 -0.3632580E-01 0.6513944E-03
124 -1.708260 1.511296 0.840737 0.4284743E-01 0.1674016E+00 0.6815170E-01 0.2159707E+01 0.2141048E-01 0.4296437E-01 -0.4407834E-01 -0.1113970E-02
126 -0.567978 -0.675215 3.206111 0.1474419E+00 0.6266649E+00 0.1239977E+01 0.4524938E+01 0.1896694E-01 0.2225950E+00 -0.2885237E+00 -0.6592875E-01
127 -0.424383 0.458052 0.005642 0.1971770E+00 0.6615817E+00 0.2053257E+01 0.6957556E+01 0.2910636E-02 0.3020550E+00 -0.4387145E+00 -0.1366595E+00
128 -0.560996 0.720481 -3.220093 0.1451275E+00 0.6035337E+00 0.1174468E+01 0.4576089E+01 0.1288795E-01 0.2156649E+00 -0.2804464E+00 -0.6478151E-01
129 -0.560886 0.714914 3.214883 0.1423129E+00 0.5949385E+00 0.1130717E+01 0.4493120E+01 0.1076035E-01 0.2105368E+00 -0.2723391E+00 -0.6180222E-01
130 0.569975 3.262562 -0.683639 0.1336717E+00 0.5522778E+00 0.9649613E+00 0.4360349E+01 0.1734049E-01 0.1923848E+00 -0.2467001E+00 -0.5431534E-01
131 0.568407 3.251664 0.678303 0.1325694E+00 0.5525617E+00 0.9547384E+00 0.4298376E+01 0.1696178E-01 0.1910569E+00 -0.2439733E+00 -0.5291645E-01
132 0.072638 4.533923 0.005465 0.2250290E+00 0.8057959E+00 0.2653497E+01 0.7119544E+01 0.5322670E-03 0.3733368E+00 -0.5452246E+00 -0.1718878E+00
133 1.919973 -2.567468 -1.657053 0.2357845E+00 0.9037676E+00 0.3099335E+01 0.6861440E+01 0.1210679E-01 0.4090091E+00 -0.5920763E+00 -0.1830672E+00
135 1.902233 -2.542692 1.652715 0.2256462E+00 0.8576950E+00 0.2794779E+01 0.6719346E+01 0.1930735E-01 0.3830804E+00 -0.5517370E+00 -0.1686567E+00
138 -3.208131 2.214108 -2.312549 0.2235604E+00 0.8073419E+00 0.2629482E+01 0.7028788E+01 0.7881323E-02 0.3710001E+00 -0.5401647E+00 -0.1691646E+00
140 -3.204176 2.204813 2.296403 0.2343069E+00 0.8607959E+00 0.2953575E+01 0.7128880E+01 0.7480878E-02 0.3991539E+00 -0.5831089E+00 -0.1839550E+00
141 -2.991270 2.051061 -0.812730 0.1272947E+00 0.4974199E+00 0.8230553E+00 0.4462455E+01 0.4391322E-01 0.1753914E+00 -0.2264278E+00 -0.5103641E-01
142 -0.503441 2.393372 0.002349 0.3402531E-01 0.1393072E+00 0.4279793E-01 0.1767297E+01 0.1213948E-01 0.3347609E-01 -0.3212538E-01 0.1350718E-02
143 1.689886 0.812854 1.546922 0.3001534E-01 0.1123564E+00 0.2709541E-01 0.1777956E+01 0.5168348E-01 0.2704959E-01 -0.2601008E-01 0.1039502E-02
144 3.218864 2.362474 -2.250863 0.2266719E+00 0.7979362E+00 0.2661283E+01 0.7277369E+01 0.7372251E-02 0.3749426E+00 -0.5504011E+00 -0.1754585E+00
145 3.225615 2.341743 2.233822 0.2371681E+00 0.8519986E+00 0.2984095E+01 0.7349671E+01 0.7509431E-02 0.4029127E+00 -0.5928257E+00 -0.1899130E+00
146 -2.118022 -2.911645 1.693204 0.2315458E+00 0.8915559E+00 0.2981428E+01 0.6748273E+01 0.1193102E-01 0.3992786E+00 -0.5756682E+00 -0.1763896E+00
147 0.287518 -0.078056 0.518640 0.1973997E+00 0.6598642E+00 0.2065576E+01 0.6988803E+01 0.2718374E-02 0.3021299E+00 -0.4392937E+00 -0.1371638E+00
148 0.462998 -0.033645 2.357110 0.4748520E-01 0.1881570E+00 0.8869762E-01 0.2280465E+01 0.1182874E-01 0.4923805E-01 -0.5143686E-01 -0.2198807E-02
149 0.867492 -0.678848 3.491314 0.1492426E+00 0.5958302E+00 0.1197808E+01 0.4856373E+01 0.5811007E-01 0.2198706E+00 -0.2907836E+00 -0.7091304E-01
150 -0.055965 0.000262 -4.467212 0.2382360E+00 0.8790313E+00 0.3074487E+01 0.7177192E+01 0.1157535E-02 0.4093793E+00 -0.5990007E+00 -0.1896214E+00
151 0.459311 -0.043057 -2.350206 0.4715394E-01 0.1865633E+00 0.8705125E-01 0.2273266E+01 0.1219046E-01 0.4876505E-01 -0.5088927E-01 -0.2124225E-02
152 0.285954 -0.087320 -0.508856 0.1974898E+00 0.6603608E+00 0.2069111E+01 0.6988860E+01 0.8581924E-02 0.3023588E+00 -0.4396275E+00 -0.1372687E+00
153 -0.051742 0.011998 4.473249 0.2380934E+00 0.8789599E+00 0.3071051E+01 0.7170616E+01 0.1186434E-02 0.4091052E+00 -0.5984703E+00 -0.1893652E+00
154 0.833613 0.739295 -3.472739 0.1430674E+00 0.5672365E+00 0.1087913E+01 0.4754265E+01 0.3937409E-01 0.2069058E+00 -0.2720024E+00 -0.6509665E-01
155 0.839547 0.735458 3.466196 0.1421292E+00 0.5645658E+00 0.1073392E+01 0.4724662E+01 0.3951001E-01 0.2052352E+00 -0.2693290E+00 -0.6409379E-01
156 1.460902 -3.079872 -0.006863 0.7813930E-02 0.3224783E-01 0.1804253E-02 0.6574992E+00 0.4841135E+00 0.6258093E-02 -0.4454229E-02 0.1803864E-02
157 2.963520 -0.832247 1.979039 0.7585548E-01 0.3089832E+00 0.2726591E+00 0.3031493E+01 0.1806629E-02 0.9052555E-01 -0.1038053E+00 -0.1327975E-01
159 2.791969 -1.711952 -0.853359 0.1456910E+00 0.5929182E+00 0.1167950E+01 0.4688200E+01 0.9175364E-02 0.2146413E+00 -0.2810531E+00 -0.6641178E-01
160 2.786877 -1.720333 0.867915 0.1282143E+00 0.5191118E+00 0.8694695E+00 0.4327592E+01 0.8710422E-02 0.1801230E+00 -0.2304680E+00 -0.5034501E-01
161 -2.990291 2.049835 0.793469 0.1412008E+00 0.5565462E+00 0.1055087E+01 0.4740678E+01 0.3873862E-01 0.2026913E+00 -0.2662461E+00 -0.6355475E-01
162 3.002364 0.883955 -2.003310 0.1723396E+00 0.6732743E+00 0.1588973E+01 0.5462563E+01 0.5611470E-01 0.2654542E+00 -0.3625898E+00 -0.9713561E-01
163 -1.980689 2.694532 -1.514087 0.1095937E+00 0.4346149E+00 0.5978116E+00 0.3979404E+01 0.2297968E-01 0.1444987E+00 -0.1803436E+00 -0.3584494E-01
164 1.992139 1.557326 -2.700343 0.1278722E+00 0.5024573E+00 0.8347236E+00 0.4451172E+01 0.3627073E-01 0.1769314E+00 -0.2282484E+00 -0.5131705E-01
165 1.992199 1.540662 2.686646 0.1365644E+00 0.5402126E+00 0.9827008E+00 0.4619670E+01 0.2494469E-01 0.1940189E+00 -0.2529847E+00 -0.5896578E-01
166 3.244295 -2.322233 2.215976 0.2196860E+00 0.7940127E+00 0.2538749E+01 0.6941549E+01 0.1579910E-01 0.3619887E+00 -0.5254742E+00 -0.1634855E+00
167 3.271665 -2.285846 -2.208948 0.2304460E+00 0.8408087E+00 0.2840098E+01 0.7099011E+01 0.1671722E-01 0.3888394E+00 -0.5674766E+00 -0.1786372E+00
168 0.870240 -0.673043 -3.476052 0.1469993E+00 0.5894965E+00 0.1163514E+01 0.4786201E+01 0.5640686E-01 0.2158098E+00 -0.2842454E+00 -0.6843564E-01
169 2.839371 1.750927 0.868927 0.1439927E+00 0.6005855E+00 0.1161336E+01 0.4538777E+01 0.1841910E-01 0.2136778E+00 -0.2772091E+00 -0.6353137E-01
170 -0.470602 -0.577770 0.007163 0.2032149E+00 0.7248150E+00 0.2312552E+01 0.6677981E+01 0.3712750E-01 0.3224817E+00 -0.4637597E+00 -0.1412779E+00
171 2.836317 1.764653 -0.891395 0.1272310E+00 0.5306631E+00 0.8737707E+00 0.4179417E+01 0.1742767E-01 0.1808548E+00 -0.2290438E+00 -0.4818900E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 148 1 13 2.390873 2.392260 27
2 129 1 24 1.934553 1.934996 23
3 126 1 26 1.917856 1.918307 26
4 155 1 33 1.943768 1.944369 28
5 149 1 39 1.924827 1.925436 26
6 153 1 41 1.746296 1.746302 21
7 147 2 13 1.569974 1.570030 22
8 170 2 14 1.554910 1.555006 21
9 152 2 15 1.569744 1.569785 21
10 127 2 16 1.570422 1.570445 21
11 151 3 15 2.393892 2.395283 27
12 100 3 23 1.918910 1.919338 27
13 128 3 25 1.927456 1.927940 23
14 168 3 34 1.930117 1.930689 23
15 154 3 40 1.941633 1.942175 23
16 150 3 43 1.746080 1.746086 21
17 142 4 16 2.508191 2.509289 29
18 131 4 22 1.939195 1.939775 23
19 130 4 27 1.936781 1.937391 23
20 77 4 35 1.926127 1.926804 26
21 76 4 38 1.913830 1.914487 28
22 132 4 44 1.741469 1.741486 23
23 98 5 13 2.517575 2.518699 29
24 160 5 18 1.952800 1.953360 23
25 135 5 28 1.740540 1.740616 21
26 157 5 29 2.177784 2.178549 28
27 111 5 39 1.993786 1.994567 25
28 166 5 45 1.750966 1.751013 23
29 107 6 15 2.641622 2.642423 29
30 171 6 20 1.953923 1.954500 23
31 88 6 27 1.957731 1.958448 23
32 162 6 31 1.844910 1.845483 22
33 164 6 40 1.962340 1.963038 24
34 144 6 46 1.739049 1.739063 23
35 123 7 16 2.475177 2.476162 29
36 119 7 19 1.813761 1.814207 22
37 122 7 25 1.951355 1.951832 23
38 141 7 32 1.965690 1.966404 25
39 163 7 38 2.027830 2.028584 24
40 138 7 47 1.743975 1.743990 21
41 65 8 14 2.372266 2.373913 27
42 62 8 17 2.185858 2.186234 26
43 68 8 26 1.961136 1.961571 27
44 57 8 30 1.953021 1.953637 25
45 146 8 37 1.756267 1.756282 23
46 117 8 48 1.759847 1.759869 22
47 64 9 14 2.368023 2.369706 27
48 59 9 19 2.219974 2.220445 26
49 63 9 23 1.961233 1.961657 25
50 55 9 30 1.943417 1.944007 23
51 54 9 36 1.753319 1.753328 21
52 56 9 49 1.759756 1.759777 22
53 124 10 16 2.435668 2.436706 27
54 120 10 17 1.824570 1.824949 22
55 121 10 24 1.944423 1.944745 23
56 161 10 32 1.947716 1.948210 23
57 70 10 35 2.005907 2.006476 29
58 140 10 50 1.752548 1.752564 25
59 143 11 13 2.592478 2.593478 29
60 169 11 20 1.928925 1.929357 23
61 89 11 22 1.957720 1.958171 23
62 90 11 29 1.845128 1.845506 23
63 165 11 33 1.959454 1.959975 23
64 145 11 51 1.748236 1.748244 23
65 93 12 15 2.492410 2.493503 29
66 159 12 18 1.925962 1.926410 23
67 133 12 21 1.750112 1.750137 21
68 115 12 31 2.175435 2.175942 25
69 109 12 34 1.984347 1.984916 26
70 167 12 42 1.759164 1.759196 22
71 156 21 28 2.992205 3.001851 33
72 72 21 36 3.246134 3.248102 35
73 73 28 37 3.216062 3.218077 35

Timing

Factor
Cpu 47888.58
System 393.42
Elapsed 49627.40


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