GENERAL INFO

Title: /PMoW P01Mo00W11O39-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115216
Program: ADF 2019
Author: Buils, Jordi
Formula: O39PW11
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
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 0.59
System 0.03
Elapsed 1.13

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.06
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -385.0233 eV
Kinetic Energy 403.7050 eV
Coulomb (Steric+OrbInt) Energy -13.1636 eV
XC Energy -406.2243 eV
Solvation -58.4443 eV
Total Bonding Energy -459.1505 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063381
Orthogonalized Fragments: 0.00049467749713
SCF: 0.00035332437203

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
1.82264510 2.97673352 0.00000000 3.49041224

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.44464285 -1.61763107 -0.00000000 12.89661004 0.00000000 8.54803281

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.661013 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.518 41.740 226.520 317.777
Internal Energy (kcal.mol-1): 0.889 0.889 120.548 122.325
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 211.308 217.270
G (kJ.mol-1 // kcal.mol-1) -44183.4 // -10560.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.104405 0.002039 3.544191
W 0.104405 0.002039 -3.544191
W -0.100217 3.603927 0.000000
W 2.529870 -1.855672 1.842217
W 2.588762 1.746892 -1.876793
W -2.566915 1.841203 -1.722394
W -2.512554 -2.040550 1.710471
W -2.512554 -2.040550 -1.710471
W -2.566915 1.841203 1.722394
W 2.588762 1.746892 1.876793
W 2.529870 -1.855672 -1.842217
P -0.078557 -0.078921 0.000000
O 0.851830 -0.079325 1.264372
O -1.021491 -1.306387 0.000000
O 0.851830 -0.079325 -1.264372
O -0.908029 1.262316 0.000000
O -3.025890 0.080486 1.613169
O 3.068702 -1.599495 0.000000
O -3.025890 0.080486 -1.613169
O 3.068465 1.754031 0.000000
O 1.410086 -3.159705 -1.516030
O 1.162696 2.965210 1.306586
O -1.164732 -1.287269 -2.933948
O -1.148995 1.357294 2.958980
O -1.148995 1.357294 -2.958980
O -1.164732 -1.287269 2.933948
O 1.162696 2.965210 -1.306586
O 1.410086 -3.159705 1.516030
O 3.397926 0.100915 2.106058
O -3.437441 -2.141155 0.000000
O 3.397926 0.100915 -2.106058
O -3.397018 2.236435 0.000000
O 1.475206 1.389475 3.432591
O 1.540276 -1.279023 -3.466044
O -1.469769 3.477280 1.338886
O -1.798163 -3.642694 -1.664940
O -1.798163 -3.642694 1.664940
O -1.469769 3.477280 -1.338886
O 1.540276 -1.279023 3.466044
O 1.475206 1.389475 -3.432591
O -0.191724 0.005386 5.262997
O 3.915490 -2.679209 -2.541794
O -0.191724 0.005386 -5.262997
O 0.217231 5.321510 0.000000
O 3.915490 -2.679209 2.541794
O 3.755823 2.857865 -2.547320
O -3.758300 2.525757 -2.805935
O -3.871552 -2.290087 2.798168
O -3.871552 -2.290087 -2.798168
O -3.758300 2.525757 2.805935
O 3.755823 2.857865 2.547320

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 0.104405 0.002039 3.544191 0.4361414E+07
2 0.104405 0.002039 -3.544191 0.4361414E+07
3 -0.100217 3.603927 0.000000 0.4361415E+07
4 2.529870 -1.855672 1.842217 0.4361415E+07
5 2.588762 1.746892 -1.876793 0.4361415E+07
6 -2.566915 1.841203 -1.722394 0.4361415E+07
7 -2.512554 -2.040550 1.710471 0.4361415E+07
8 -2.512554 -2.040550 -1.710471 0.4361415E+07
9 -2.566915 1.841203 1.722394 0.4361414E+07
10 2.588762 1.746892 1.876793 0.4361415E+07
11 2.529870 -1.855672 -1.842217 0.4361415E+07
12 -0.078557 -0.078921 0.000000 0.2439571E+04
13 0.851830 -0.079325 1.264372 0.3187897E+03
14 -1.021491 -1.306387 0.000000 0.3187758E+03
15 0.851830 -0.079325 -1.264372 0.3187898E+03
16 -0.908029 1.262316 0.000000 0.3187753E+03
17 -3.025890 0.080486 1.613169 0.3190053E+03
18 3.068702 -1.599495 0.000000 0.3188096E+03
19 -3.025890 0.080486 -1.613169 0.3190053E+03
20 3.068465 1.754031 0.000000 0.3188438E+03
21 1.410086 -3.159705 -1.516030 0.3193272E+03
22 1.162696 2.965210 1.306586 0.3188684E+03
23 -1.164732 -1.287269 -2.933948 0.3188311E+03
24 -1.148995 1.357294 2.958980 0.3188585E+03
25 -1.148995 1.357294 -2.958980 0.3188585E+03
26 -1.164732 -1.287269 2.933948 0.3188311E+03
27 1.162696 2.965210 -1.306586 0.3188684E+03
28 1.410086 -3.159705 1.516030 0.3193272E+03
29 3.397926 0.100915 2.106058 0.3190111E+03
30 -3.437441 -2.141155 0.000000 0.3188792E+03
31 3.397926 0.100915 -2.106058 0.3190111E+03
32 -3.397018 2.236435 0.000000 0.3189187E+03
33 1.475206 1.389475 3.432591 0.3189181E+03
34 1.540276 -1.279023 -3.466044 0.3189123E+03
35 -1.469769 3.477280 1.338886 0.3189388E+03
36 -1.798163 -3.642694 -1.664940 0.3192681E+03
37 -1.798163 -3.642694 1.664940 0.3192681E+03
38 -1.469769 3.477280 -1.338886 0.3189388E+03
39 1.540276 -1.279023 3.466044 0.3189122E+03
40 1.475206 1.389475 -3.432591 0.3189181E+03
41 -0.191724 0.005386 5.262997 0.3192875E+03
42 3.915490 -2.679209 -2.541794 0.3192289E+03
43 -0.191724 0.005386 -5.262997 0.3192875E+03
44 0.217231 5.321510 0.000000 0.3192670E+03
45 3.915490 -2.679209 2.541794 0.3192289E+03
46 3.755823 2.857865 -2.547320 0.3192746E+03
47 -3.758300 2.525757 -2.805935 0.3192584E+03
48 -3.871552 -2.290087 2.798168 0.3192278E+03
49 -3.871552 -2.290087 -2.798168 0.3192278E+03
50 -3.758300 2.525757 2.805935 0.3192584E+03
51 3.755823 2.857865 2.547320 0.3192746E+03

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -0.185388 -2.269116 1.490754 0.2669744E-02 0.1066829E-01 0.6809179E-04 0.3318698E+00 -0.5802809E+00 0.1925568E-02 -0.1184064E-02 0.7415039E-03
53 -0.185388 -2.269116 -1.490754 0.2669744E-02 0.1066829E-01 0.6809179E-04 0.3318698E+00 -0.5802809E+00 0.1925568E-02 -0.1184064E-02 0.7415039E-03
57 -1.149557 0.002411 -1.573955 0.5137241E-02 0.2130332E-01 0.1636523E-03 0.4947461E+00 -0.2857278E+00 0.3989709E-02 -0.2653588E-02 0.1336121E-02
58 -1.149557 0.002411 1.573955 0.5137241E-02 0.2130332E-01 0.1636523E-03 0.4947461E+00 -0.2857278E+00 0.3989709E-02 -0.2653588E-02 0.1336121E-02
95 1.127717 1.496189 0.000000 0.4254403E-02 0.1729793E-01 0.1097700E-03 0.4449899E+00 -0.7194033E-01 0.3203713E-02 -0.2082944E-02 0.1120769E-02
115 0.030733 1.617286 -1.628647 0.4401429E-02 0.1829966E-01 0.1454974E-03 0.4451363E+00 -0.3067683E+00 0.3389353E-02 -0.2203792E-02 0.1185561E-02
134 0.030733 1.617286 1.628647 0.4401429E-02 0.1829966E-01 0.1454974E-03 0.4451363E+00 -0.3067683E+00 0.3389353E-02 -0.2203792E-02 0.1185561E-02
137 1.838157 0.013084 -2.534516 0.1173748E-01 0.5337381E-01 0.1088235E-02 0.7826654E+00 -0.4791940E+00 0.1063621E-01 -0.7928970E-02 0.2707241E-02
140 1.838157 0.013084 2.534516 0.1173748E-01 0.5337381E-01 0.1088235E-02 0.7826654E+00 -0.4791940E+00 0.1063621E-01 -0.7928970E-02 0.2707241E-02
152 -2.377929 -0.032061 -0.000000 0.4905081E-02 0.2046665E-01 0.2073656E-03 0.4767713E+00 -0.6539445E+00 0.3817688E-02 -0.2518713E-02 0.1298974E-02
155 2.333347 0.068065 -0.000000 0.3797562E-02 0.1570059E-01 0.1073864E-03 0.4057004E+00 -0.2817612E+00 0.2882170E-02 -0.1839194E-02 0.1042977E-02
160 -1.818519 2.597915 -0.000000 0.1224428E-01 0.5548619E-01 0.1163249E-02 0.8078241E+00 -0.5870510E+00 0.1111533E-01 -0.8359106E-02 0.2756221E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.976901 -0.336746 -0.000000 0.5319219E-02 0.2172005E-01 0.3985022E-03 0.5142396E+00 -0.1465562E+01 0.4085395E-02 -0.2740779E-02 0.1344616E-02
59 -1.763808 0.020938 -2.462448 0.1178290E-01 0.5765809E-01 0.2264638E-02 0.7291886E+00 -0.1284950E+01 0.1136150E-01 -0.8308475E-02 0.3053023E-02
60 -0.199630 -2.544572 -1.935714 0.2937714E-02 0.1160480E-01 0.1170333E-03 0.3578146E+00 -0.1530526E+01 0.2107148E-02 -0.1313097E-02 0.7940513E-03
61 -0.199630 -2.544572 1.935714 0.2937714E-02 0.1160480E-01 0.1170333E-03 0.3578146E+00 -0.1530526E+01 0.2107148E-02 -0.1313097E-02 0.7940513E-03
62 -1.763808 0.020938 2.462448 0.1178290E-01 0.5765809E-01 0.2264638E-02 0.7291886E+00 -0.1284950E+01 0.1136150E-01 -0.8308475E-02 0.3053023E-02
63 -0.613876 -0.845323 1.534494 0.9396927E-02 0.4024593E-01 0.1304693E-02 0.7164748E+00 -0.1456525E+01 0.7909121E-02 -0.5756760E-02 0.2152361E-02
66 -0.613876 -0.845323 -1.534494 0.9396927E-02 0.4024593E-01 0.1304693E-02 0.7164748E+00 -0.1456525E+01 0.7909121E-02 -0.5756760E-02 0.2152361E-02
67 -2.193373 -1.728060 -0.000000 0.2840126E-01 0.1191391E+00 0.2045093E-01 0.1529167E+01 -0.7762895E+01 0.2744749E-01 -0.2511022E-01 0.2337273E-02
70 -0.244102 -2.555084 -1.170703 0.2786680E-02 0.1102012E-01 0.8892432E-04 0.3450685E+00 -0.1304105E+01 0.1995132E-02 -0.1235235E-02 0.7598976E-03
71 -1.726054 -0.003381 -0.747181 0.9404151E-02 0.3970738E-01 0.1300520E-02 0.7271231E+00 -0.1484498E+01 0.7820902E-02 -0.5714960E-02 0.2105942E-02
72 -1.726054 -0.003381 0.747181 0.9404151E-02 0.3970738E-01 0.1300520E-02 0.7271231E+00 -0.1484498E+01 0.7820902E-02 -0.5714960E-02 0.2105942E-02
73 0.543797 1.529506 0.844054 0.7718204E-02 0.3187254E-01 0.7889750E-03 0.6517138E+00 -0.1416073E+01 0.6177581E-02 -0.4387027E-02 0.1790555E-02
75 -0.558846 0.794146 -1.570978 0.8638474E-02 0.3585754E-01 0.9908945E-03 0.6989205E+00 -0.1407055E+01 0.7020488E-02 -0.5076592E-02 0.1943896E-02
76 -0.558846 0.794146 1.570978 0.8638474E-02 0.3585754E-01 0.9908945E-03 0.6989205E+00 -0.1407055E+01 0.7020488E-02 -0.5076592E-02 0.1943896E-02
78 0.543797 1.529506 -0.844054 0.7718204E-02 0.3187254E-01 0.7889750E-03 0.6517138E+00 -0.1416073E+01 0.6177581E-02 -0.4387027E-02 0.1790555E-02
80 2.109953 -0.214294 -1.666358 0.2131540E-01 0.8155780E-01 0.8688377E-02 0.1384533E+01 -0.3339192E+01 0.1829795E-01 -0.1620644E-01 0.2091505E-02
81 2.109953 -0.214294 1.666358 0.2131540E-01 0.8155780E-01 0.8688377E-02 0.1384533E+01 -0.3339192E+01 0.1829795E-01 -0.1620644E-01 0.2091505E-02
87 -0.244102 -2.555084 1.170703 0.2786680E-02 0.1102012E-01 0.8892432E-04 0.3450685E+00 -0.1304105E+01 0.1995132E-02 -0.1235235E-02 0.7598976E-03
91 1.324808 0.749944 -2.180823 0.2254593E-01 0.8443725E-01 0.9132204E-02 0.1468451E+01 -0.3017948E+01 0.1923921E-01 -0.1736910E-01 0.1870107E-02
92 1.697551 0.772998 0.000000 0.6580510E-02 0.2626230E-01 0.5325401E-03 0.6063355E+00 -0.1408708E+01 0.5040539E-02 -0.3515505E-02 0.1525035E-02
93 1.324808 0.749944 2.180823 0.2254593E-01 0.8443725E-01 0.9132204E-02 0.1468451E+01 -0.3017948E+01 0.1923921E-01 -0.1736910E-01 0.1870107E-02
97 1.706079 -2.839815 0.000000 0.7131961E-02 0.3188772E-01 0.1068170E-02 0.5710463E+00 -0.2033664E+01 0.6073344E-02 -0.4174757E-02 0.1898587E-02
99 -0.091217 2.181180 -2.016495 0.5435452E-02 0.2238485E-01 0.6146620E-03 0.5172714E+00 -0.5490779E+01 0.4213268E-02 -0.2830324E-02 0.1382944E-02
103 1.677465 -0.790155 -0.000000 0.8252326E-02 0.3502159E-01 0.9424807E-03 0.6630882E+00 -0.1404603E+01 0.6804531E-02 -0.4853665E-02 0.1950865E-02
107 3.009499 0.073465 -0.000000 0.4670557E-02 0.1887996E-01 0.4452703E-03 0.4763138E+00 -0.7213547E+01 0.3521360E-02 -0.2322729E-02 0.1198631E-02
113 -0.091217 2.181180 2.016495 0.5435452E-02 0.2238485E-01 0.6146620E-03 0.5172714E+00 -0.5490779E+01 0.4213268E-02 -0.2830324E-02 0.1382944E-02
120 1.354493 -0.819458 -2.191607 0.2540300E-01 0.9843052E-01 0.1270995E-01 0.1536827E+01 -0.3231833E+01 0.2270803E-01 -0.2080843E-01 0.1899599E-02
121 1.354493 -0.819458 2.191607 0.2540300E-01 0.9843052E-01 0.1270995E-01 0.1536827E+01 -0.3231833E+01 0.2270803E-01 -0.2080843E-01 0.1899599E-02
128 -1.215763 2.311961 0.685783 0.2453557E-01 0.9724133E-01 0.1325078E-01 0.1468101E+01 -0.5239864E+01 0.2215522E-01 -0.2000012E-01 0.2155107E-02
129 -1.215763 2.311961 -0.685783 0.2453557E-01 0.9724133E-01 0.1325078E-01 0.1468101E+01 -0.5239864E+01 0.2215522E-01 -0.2000012E-01 0.2155107E-02
130 -2.132558 1.705840 -0.000000 0.2433427E-01 0.9401884E-01 0.1221773E-01 0.1497714E+01 -0.4462739E+01 0.2153703E-01 -0.1956935E-01 0.1967681E-02
132 -2.008202 2.893664 -0.000000 0.1277132E-01 0.6018844E-01 0.2202577E-02 0.7989017E+00 -0.1180831E+01 0.1203493E-01 -0.9022757E-02 0.3012176E-02
141 2.042505 0.033041 -2.844084 0.1234579E-01 0.5803750E-01 0.2113911E-02 0.7830137E+00 -0.1212266E+01 0.1156642E-01 -0.8623472E-02 0.2942952E-02
142 2.042505 0.033041 2.844084 0.1234579E-01 0.5803750E-01 0.2113911E-02 0.7830137E+00 -0.1212266E+01 0.1156642E-01 -0.8623472E-02 0.2942952E-02
153 1.780366 2.530082 0.000000 0.1258069E-01 0.6321546E-01 0.2655605E-02 0.7418177E+00 -0.1244183E+01 0.1248984E-01 -0.9175817E-02 0.3314024E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.798563 0.892244 1.660891 0.1911628E+00 0.7805666E+00 0.2085403E+01 0.5600266E+01 0.2228602E-01 0.3122353E+00 -0.4293290E+00 -0.1170937E+00
56 -2.798563 0.892244 -1.660891 0.1911628E+00 0.7805666E+00 0.2085403E+01 0.5600266E+01 0.2228602E-01 0.3122353E+00 -0.4293290E+00 -0.1170937E+00
64 -1.795049 -1.629023 -2.347422 0.1290352E+00 0.5386976E+00 0.9224922E+00 0.4214850E+01 0.1451012E-01 0.1843883E+00 -0.2341022E+00 -0.4971392E-01
65 -1.732491 -1.631602 -0.840597 0.4721578E-01 0.1877039E+00 0.8961115E-01 0.2264393E+01 0.1869879E-01 0.4899379E-01 -0.5106160E-01 -0.2067815E-02
68 -1.732491 -1.631602 0.840597 0.4721578E-01 0.1877039E+00 0.8961115E-01 0.2264393E+01 0.1869879E-01 0.4899379E-01 -0.5106160E-01 -0.2067815E-02
69 -1.795049 -1.629023 2.347422 0.1290352E+00 0.5386976E+00 0.9224922E+00 0.4214850E+01 0.1451012E-01 0.1843883E+00 -0.2341022E+00 -0.4971392E-01
74 -0.563913 0.713896 -3.217092 0.1415925E+00 0.5910755E+00 0.1115769E+01 0.4484395E+01 0.1017686E-01 0.2089549E+00 -0.2701409E+00 -0.6118603E-01
77 -0.563913 0.713896 3.217092 0.1415925E+00 0.5910755E+00 0.1115769E+01 0.4484395E+01 0.1017686E-01 0.2089549E+00 -0.2701409E+00 -0.6118603E-01
79 -0.413408 0.462787 0.000000 0.1943138E+00 0.6351067E+00 0.1943314E+01 0.7073034E+01 0.4351717E-02 0.2930232E+00 -0.4272698E+00 -0.1342466E+00
82 -0.829821 3.517107 -0.709240 0.1517329E+00 0.5997136E+00 0.1232613E+01 0.4959855E+01 0.3804661E-01 0.2238894E+00 -0.2978505E+00 -0.7396105E-01
83 0.572775 3.249315 0.687159 0.1453970E+00 0.6076610E+00 0.1187990E+01 0.4559084E+01 0.1361577E-01 0.2167092E+00 -0.2815032E+00 -0.6479397E-01
84 0.572775 3.249315 -0.687159 0.1453970E+00 0.6076610E+00 0.1187990E+01 0.4559084E+01 0.1361577E-01 0.2167092E+00 -0.2815032E+00 -0.6479397E-01
85 -0.829821 3.517107 0.709240 0.1517329E+00 0.5997136E+00 0.1232613E+01 0.4959855E+01 0.3804661E-01 0.2238894E+00 -0.2978505E+00 -0.7396105E-01
86 0.869420 -0.675993 -3.481624 0.1484862E+00 0.5954529E+00 0.1187577E+01 0.4818473E+01 0.5916282E-01 0.2187911E+00 -0.2887189E+00 -0.6992782E-01
88 0.869420 -0.675993 3.481624 0.1484862E+00 0.5954529E+00 0.1187577E+01 0.4818473E+01 0.5916282E-01 0.2187911E+00 -0.2887189E+00 -0.6992782E-01
89 0.464092 -0.038331 -2.354357 0.4638865E-01 0.1839796E+00 0.8396809E-01 0.2243174E+01 0.1169444E-01 0.4785904E-01 -0.4972317E-01 -0.1864130E-02
90 0.833563 0.734359 -3.464301 0.1386195E+00 0.5508406E+00 0.1016114E+01 0.4644736E+01 0.3551282E-01 0.1984113E+00 -0.2591125E+00 -0.6070117E-01
94 0.833563 0.734359 3.464301 0.1386195E+00 0.5508406E+00 0.1016114E+01 0.4644736E+01 0.3551282E-01 0.1984113E+00 -0.2591125E+00 -0.6070117E-01
96 1.923376 -2.559027 -1.666591 0.2362240E+00 0.9068005E+00 0.3112855E+01 0.6859749E+01 0.1511373E-01 0.4103177E+00 -0.5939353E+00 -0.1836176E+00
98 1.923376 -2.559027 1.666591 0.2362240E+00 0.9068005E+00 0.3112855E+01 0.6859749E+01 0.1511373E-01 0.4103177E+00 -0.5939353E+00 -0.1836176E+00
100 1.998381 -1.534960 -2.690443 0.1277652E+00 0.4959865E+00 0.8399676E+00 0.4502955E+01 0.2219009E-01 0.1757230E+00 -0.2274493E+00 -0.5172634E-01
101 1.998381 -1.534960 2.690443 0.1277652E+00 0.4959865E+00 0.8399676E+00 0.4502955E+01 0.2219009E-01 0.1757230E+00 -0.2274493E+00 -0.5172634E-01
102 1.659082 -0.951655 -1.524868 0.3578138E-01 0.1362954E+00 0.4358833E-01 0.1964387E+01 0.3725068E-01 0.3387161E-01 -0.3366936E-01 0.2022441E-03
104 1.659082 -0.951655 1.524868 0.3578138E-01 0.1362954E+00 0.4358833E-01 0.1964387E+01 0.3725068E-01 0.3387161E-01 -0.3366936E-01 0.2022441E-03
105 3.278225 -2.300849 -2.220499 0.2316794E+00 0.8426856E+00 0.2865534E+01 0.7146498E+01 0.1728959E-01 0.3913747E+00 -0.5720781E+00 -0.1807033E+00
106 3.278225 -2.300849 2.220499 0.2316794E+00 0.8426856E+00 0.2865534E+01 0.7146498E+01 0.1728959E-01 0.3913747E+00 -0.5720781E+00 -0.1807033E+00
108 -2.768456 -0.922818 -1.654686 0.7642426E-01 0.3209417E+00 0.2886227E+00 0.2955102E+01 0.5178932E-02 0.9300759E-01 -0.1057797E+00 -0.1277216E-01
109 0.464092 -0.038331 2.354357 0.4638865E-01 0.1839796E+00 0.8396808E-01 0.2243174E+01 0.1169444E-01 0.4785904E-01 -0.4972317E-01 -0.1864130E-02
110 -2.768456 -0.922818 1.654686 0.7642426E-01 0.3209417E+00 0.2886227E+00 0.2955102E+01 0.5178932E-02 0.9300759E-01 -0.1057797E+00 -0.1277216E-01
111 -2.990360 2.045010 -0.799581 0.1392450E+00 0.5500050E+00 0.1023430E+01 0.4686829E+01 0.3493641E-01 0.1990750E+00 -0.2606487E+00 -0.6157372E-01
112 -1.808017 1.574523 -2.368801 0.1394299E+00 0.5778943E+00 0.1078973E+01 0.4470517E+01 0.9861171E-02 0.2039610E+00 -0.2634484E+00 -0.5948741E-01
114 -1.808017 1.574523 2.368801 0.1394299E+00 0.5778943E+00 0.1078973E+01 0.4470517E+01 0.9861171E-02 0.2039610E+00 -0.2634484E+00 -0.5948741E-01
116 -1.705113 1.522168 -0.844365 0.4052004E-01 0.1579188E+00 0.5933457E-01 0.2085911E+01 0.2216927E-01 0.4004499E-01 -0.4061028E-01 -0.5652878E-03
117 -1.705113 1.522168 0.844365 0.4052004E-01 0.1579188E+00 0.5933457E-01 0.2085911E+01 0.2216927E-01 0.4004499E-01 -0.4061028E-01 -0.5652878E-03
118 -0.189423 -3.366091 -1.585624 0.4535447E-02 0.1737725E-01 0.5604603E-03 0.4927943E+00 0.1326194E+00 0.3253016E-02 -0.2161721E-02 0.1091295E-02
119 -0.189423 -3.366091 1.585624 0.4535447E-02 0.1737725E-01 0.5604603E-03 0.4927943E+00 0.1326194E+00 0.3253016E-02 -0.2161721E-02 0.1091295E-02
122 1.689899 0.813540 1.549615 0.2995508E-01 0.1125846E+00 0.2700285E-01 0.1768418E+01 0.5469316E-01 0.2705979E-01 -0.2597344E-01 0.1086355E-02
123 2.826729 1.748992 0.875065 0.1407682E+00 0.5901364E+00 0.1111283E+01 0.4448036E+01 0.1420170E-01 0.2077289E+00 -0.2679237E+00 -0.6019480E-01
124 3.007413 0.857620 1.993300 0.1819928E+00 0.7161070E+00 0.1818521E+01 0.5624177E+01 0.4544810E-01 0.2871642E+00 -0.3953016E+00 -0.1081374E+00
125 2.826729 1.748992 -0.875065 0.1407682E+00 0.5901364E+00 0.1111283E+01 0.4448036E+01 0.1420170E-01 0.2077289E+00 -0.2679237E+00 -0.6019480E-01
126 3.219981 2.347161 -2.239762 0.2390735E+00 0.8570138E+00 0.3029388E+01 0.7404764E+01 0.6611430E-02 0.4072517E+00 -0.6002499E+00 -0.1929982E+00
127 3.219981 2.347161 2.239762 0.2390735E+00 0.8570138E+00 0.3029388E+01 0.7404764E+01 0.6611430E-02 0.4072517E+00 -0.6002499E+00 -0.1929982E+00
131 -2.990360 2.045010 0.799581 0.1392450E+00 0.5500050E+00 0.1023430E+01 0.4686829E+01 0.3493641E-01 0.1990750E+00 -0.2606487E+00 -0.6157372E-01
133 -0.494618 2.385760 0.000000 0.3855386E-01 0.1515751E+00 0.5319546E-01 0.2000315E+01 0.1378316E-01 0.3789577E-01 -0.3789775E-01 -0.1988567E-05
135 -0.054814 0.003783 4.472845 0.2394900E+00 0.8810696E+00 0.3101048E+01 0.7223517E+01 0.1268645E-02 0.4120292E+00 -0.6037910E+00 -0.1917618E+00
136 -0.054814 0.003783 -4.472845 0.2394900E+00 0.8810696E+00 0.3101048E+01 0.7223517E+01 0.1268645E-02 0.4120292E+00 -0.6037910E+00 -0.1917618E+00
138 0.295124 -0.079337 0.512796 0.1974746E+00 0.6608305E+00 0.2071578E+01 0.6982997E+01 0.3213708E-02 0.3024125E+00 -0.4396173E+00 -0.1372048E+00
139 0.295124 -0.079337 -0.512796 0.1974746E+00 0.6608305E+00 0.2071578E+01 0.6982997E+01 0.3213708E-02 0.3024125E+00 -0.4396173E+00 -0.1372048E+00
143 1.985498 1.546063 -2.690867 0.1411463E+00 0.5582062E+00 0.1055713E+01 0.4723543E+01 0.2812003E-01 0.2028973E+00 -0.2662431E+00 -0.6334578E-01
144 1.689899 0.813540 -1.549615 0.2995508E-01 0.1125846E+00 0.2700285E-01 0.1768418E+01 0.5469316E-01 0.2705979E-01 -0.2597344E-01 0.1086355E-02
145 1.985498 1.546063 2.690867 0.1411463E+00 0.5582062E+00 0.1055713E+01 0.4723543E+01 0.2812003E-01 0.2028973E+00 -0.2662431E+00 -0.6334578E-01
146 2.800613 -1.719957 -0.858864 0.1414356E+00 0.5793665E+00 0.1102015E+01 0.4566579E+01 0.7837626E-02 0.2067995E+00 -0.2687575E+00 -0.6195792E-01
147 2.800613 -1.719957 0.858864 0.1414356E+00 0.5793665E+00 0.1102015E+01 0.4566579E+01 0.7837626E-02 0.2067995E+00 -0.2687575E+00 -0.6195792E-01
148 -3.246867 -2.174665 -2.297228 0.2308715E+00 0.8503491E+00 0.2872457E+01 0.7040979E+01 0.2132245E-01 0.3911953E+00 -0.5698033E+00 -0.1786080E+00
149 -3.246867 -2.174665 2.297228 0.2308715E+00 0.8503491E+00 0.2872457E+01 0.7040979E+01 0.2132245E-01 0.3911953E+00 -0.5698033E+00 -0.1786080E+00
150 -2.986044 -2.086379 -0.793417 0.1412242E+00 0.5457237E+00 0.1042929E+01 0.4836031E+01 0.3888218E-01 0.2009180E+00 -0.2654051E+00 -0.6448706E-01
151 -2.986044 -2.086379 0.793417 0.1412242E+00 0.5457237E+00 0.1042929E+01 0.4836031E+01 0.3888218E-01 0.2009180E+00 -0.2654051E+00 -0.6448706E-01
154 3.007413 0.857620 -1.993300 0.1819928E+00 0.7161070E+00 0.1818521E+01 0.5624177E+01 0.4544810E-01 0.2871642E+00 -0.3953016E+00 -0.1081374E+00
156 2.970842 -0.819831 -1.973588 0.8391353E-01 0.3408688E+00 0.3402164E+00 0.3251466E+01 0.2730047E-02 0.1029916E+00 -0.1207660E+00 -0.1777440E-01
157 2.970842 -0.819831 1.973588 0.8391353E-01 0.3408688E+00 0.3402164E+00 0.3251466E+01 0.2730047E-02 0.1029916E+00 -0.1207660E+00 -0.1777440E-01
158 -2.125277 -2.904663 -1.685349 0.2324493E+00 0.8944976E+00 0.3005095E+01 0.6769879E+01 0.1217332E-01 0.4014013E+00 -0.5791782E+00 -0.1777769E+00
159 -2.125277 -2.904663 1.685349 0.2324493E+00 0.8944976E+00 0.3005095E+01 0.6769879E+01 0.1217332E-01 0.4014013E+00 -0.5791782E+00 -0.1777769E+00
161 -1.974782 2.695299 -1.507179 0.1216653E+00 0.4877682E+00 0.7665378E+00 0.4220308E+01 0.1582704E-01 0.1670669E+00 -0.2121917E+00 -0.4512482E-01
162 -1.974782 2.695299 1.507179 0.1216653E+00 0.4877682E+00 0.7665378E+00 0.4220308E+01 0.1582704E-01 0.1670669E+00 -0.2121917E+00 -0.4512482E-01
163 -3.210675 2.211112 -2.307328 0.2360285E+00 0.8618742E+00 0.2985156E+01 0.7207370E+01 0.7602705E-02 0.4024726E+00 -0.5894767E+00 -0.1870041E+00
164 -3.210675 2.211112 2.307328 0.2360285E+00 0.8618742E+00 0.2985156E+01 0.7207370E+01 0.7602705E-02 0.4024726E+00 -0.5894767E+00 -0.1870041E+00
165 0.070819 4.532058 -0.000000 0.2380337E+00 0.8645330E+00 0.3030963E+01 0.7287230E+01 0.9220839E-03 0.4065910E+00 -0.5970487E+00 -0.1904577E+00
166 1.489962 -3.071017 -0.000000 0.7357692E-02 0.3029619E-01 0.1535160E-02 0.6330838E+00 0.6841701E+00 0.5848532E-02 -0.4123018E-02 0.1725514E-02
167 1.826848 2.382904 -1.561878 0.1331673E+00 0.5626242E+00 0.9876132E+00 0.4253281E+01 0.9844046E-02 0.1934790E+00 -0.2463019E+00 -0.5282293E-01
168 1.826848 2.382904 1.561878 0.1331673E+00 0.5626242E+00 0.9876132E+00 0.4253281E+01 0.9844046E-02 0.1934790E+00 -0.2463019E+00 -0.5282293E-01
169 -0.573090 -0.676577 -3.204191 0.1506454E+00 0.6406373E+00 0.1298319E+01 0.4587691E+01 0.2120119E-01 0.2292331E+00 -0.2983069E+00 -0.6907381E-01
170 -0.465577 -0.573541 -0.000000 0.2063177E+00 0.7568346E+00 0.2449996E+01 0.6559028E+01 0.3763444E-01 0.3329766E+00 -0.4767445E+00 -0.1437679E+00
171 -0.573090 -0.676577 3.204191 0.1506454E+00 0.6406373E+00 0.1298319E+01 0.4587691E+01 0.2120119E-01 0.2292331E+00 -0.2983069E+00 -0.6907381E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 109 1 13 2.400591 2.401980 27
2 77 1 24 1.936544 1.936989 23
3 171 1 26 1.909298 1.909698 23
4 94 1 33 1.953594 1.954199 26
5 88 1 39 1.925864 1.926450 23
6 135 1 41 1.744132 1.744138 23
7 138 2 13 1.569795 1.569836 19
8 170 2 14 1.547836 1.547934 21
9 139 2 15 1.569795 1.569837 20
10 79 2 16 1.577004 1.577007 21
11 89 3 15 2.400591 2.401981 27
12 169 3 23 1.909298 1.909699 23
13 74 3 25 1.936544 1.936991 23
14 86 3 34 1.925864 1.926452 23
15 90 3 40 1.953594 1.954199 25
16 136 3 43 1.744132 1.744135 20
17 133 4 16 2.477034 2.478208 29
18 83 4 22 1.926156 1.926539 23
19 84 4 27 1.926156 1.926541 23
20 85 4 35 1.919460 1.919955 23
21 82 4 38 1.919460 1.919956 23
22 165 4 44 1.746673 1.746680 24
23 104 5 13 2.511002 2.512037 29
24 147 5 18 1.936423 1.936812 23
25 98 5 28 1.749519 1.749556 22
26 157 5 29 2.156703 2.157211 25
27 101 5 39 1.987116 1.987693 26
28 106 5 45 1.757147 1.757183 23
29 144 6 15 2.593657 2.594645 29
30 125 6 20 1.937142 1.937551 23
31 167 6 27 1.960383 1.960830 27
32 154 6 31 1.848390 1.848798 23
33 143 6 40 1.946345 1.946910 26
34 126 6 46 1.745250 1.745258 21
35 116 7 16 2.460418 2.461384 29
36 56 7 19 1.822831 1.823202 22
37 112 7 25 1.942630 1.943000 25
38 111 7 32 1.952414 1.952972 25
39 161 7 38 2.006877 2.007459 25
40 163 7 47 1.749878 1.749892 22
41 68 8 14 2.384947 2.386631 27
42 110 8 17 2.184439 2.184820 26
43 69 8 26 1.970013 1.970434 25
44 151 8 30 1.947113 1.947698 23
45 159 8 37 1.754791 1.754805 21
46 149 8 48 1.758474 1.758497 22
47 65 9 14 2.384947 2.386630 27
48 108 9 19 2.184439 2.184808 25
49 64 9 23 1.970013 1.970420 23
50 150 9 30 1.947113 1.947699 23
51 158 9 36 1.754791 1.754805 21
52 148 9 49 1.758474 1.758496 22
53 117 10 16 2.460418 2.461387 31
54 55 10 17 1.822831 1.823203 22
55 114 10 24 1.942630 1.942999 26
56 131 10 32 1.952414 1.952973 25
57 162 10 35 2.006877 2.007459 25
58 164 10 50 1.749878 1.749893 23
59 122 11 13 2.593657 2.594643 29
60 123 11 20 1.937142 1.937598 26
61 168 11 22 1.960383 1.960799 23
62 124 11 29 1.848390 1.848800 24
63 145 11 33 1.946345 1.946910 25
64 127 11 51 1.745250 1.745257 21
65 102 12 15 2.511002 2.512039 29
66 146 12 18 1.936423 1.936813 23
67 96 12 21 1.749519 1.749557 22
68 156 12 31 2.156703 2.157212 25
69 100 12 34 1.987116 1.987692 23
70 105 12 42 1.757147 1.757183 22
71 166 21 28 3.032060 3.045234 33
72 118 21 36 3.247817 3.249602 35
73 119 28 37 3.247817 3.249602 35

Timing

Factor
Cpu 32954.08
System 265.66
Elapsed 33837.38


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