GENERAL INFO

Title: /VW V01W12O40-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116023
Program: ADF 2019
Author: Buils, Jordi
Formula: HO40W12V
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: -2
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 0.32
System 0.03
Elapsed 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.62
System 0.04
Elapsed 0.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.03
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.15
System 0.06
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -421.7352 eV
Kinetic Energy 414.5147 eV
Coulomb (Steric+OrbInt) Energy -66.6026 eV
XC Energy -387.3476 eV
Solvation -5.1123 eV
Total Bonding Energy -466.2829 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000069123
Orthogonalized Fragments: 0.00056451204594
SCF: 0.00036700613631

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
-8.21493342 6.88082183 -2.21368538 10.94217725

Quadrupole moment

XX YY ZZ XY XZ YZ
15.29313615 -34.07263045 11.33593971 4.08073471 -8.51758995 -19.37387086

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.999187 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.754 41.954 232.499 324.207
Internal Energy (kcal.mol-1): 0.889 0.889 130.800 132.577
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 225.402 231.364
G (kJ.mol-1 // kcal.mol-1) -44836.7 // -10716.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.114774 -2.541064 2.562467
W -0.080343 -2.572028 -2.532813
W 0.145242 2.544023 -2.563967
W -0.098231 2.556100 2.553612
W 2.570173 -2.549176 0.135860
W 2.561558 2.556873 -0.108965
W -2.512382 2.512667 0.103719
W -2.544832 -2.543915 -0.104314
W -2.510637 -0.148239 -2.583856
W -2.551560 0.115911 2.557927
W 2.559147 -0.101623 2.565758
W 2.569495 0.101408 -2.540449
O 0.977929 -0.961127 0.991271
O -0.963548 -0.976367 -0.991934
O 0.988415 0.981341 -0.985895
O -1.013856 1.021475 0.938268
O -2.984791 -1.130753 1.142431
O 3.000686 -1.145857 -1.130286
O -2.957116 1.154400 -1.112640
O 2.986740 1.160402 1.161304
O 1.157532 -1.149937 -2.978614
O 1.137586 1.163997 3.000651
O -1.132275 1.143752 -2.975739
O -1.145626 -1.123048 2.991708
O -1.132737 2.977839 -1.122948
O -1.140622 -2.976679 1.152708
O 1.132195 2.993894 1.134785
O 1.165617 -2.998621 -1.131445
O 3.422157 -1.501951 1.535675
O -3.397675 -1.499291 -1.516319
O 3.421329 1.517083 -1.508232
O -3.409182 1.530420 1.494464
O 1.511952 -1.495112 3.424876
O 1.530465 1.513344 -3.420738
O -1.523532 1.536524 3.397931
O -1.498950 -1.528222 -3.432577
O -1.505083 -3.406897 -1.512527
O -1.538034 3.405858 1.477947
O 1.521955 -3.401370 1.533904
O 1.522876 3.417053 -1.517639
O -0.218443 -3.728828 3.759438
O 0.249312 -3.767127 -3.723269
O -0.208093 3.744007 -3.742470
O 0.206018 3.772864 3.727496
O 3.767169 -3.740710 -0.182228
O 3.747830 3.756003 0.222061
O -3.786878 3.810212 -0.244529
O -3.742668 -3.733821 0.218176
O -3.719994 0.216183 -3.749030
O -3.754269 -0.200826 3.743324
O 3.745340 0.232195 3.763871
O 3.765588 -0.228739 -3.730006
V 0.003383 0.009692 -0.002686
H -4.375728 3.821456 -1.030422

Total CPs

Type CP Number
3,-3 54
3,+3 10
3,+1 40
3,-1 83

CP type: (3,-3) Atom

CP # x y z rho
1 0.114774 -2.541064 2.562467 0.4361414E+07
2 -0.080343 -2.572028 -2.532813 0.4361414E+07
3 0.145242 2.544023 -2.563967 0.4361414E+07
4 -0.098231 2.556100 2.553612 0.4361414E+07
5 2.570173 -2.549176 0.135860 0.4361414E+07
6 2.561558 2.556873 -0.108965 0.4361414E+07
7 -2.512382 2.512667 0.103719 0.4361413E+07
8 -2.544832 -2.543915 -0.104314 0.4361414E+07
9 -2.510637 -0.148239 -2.583856 0.4361414E+07
10 -2.551560 0.115911 2.557927 0.4361414E+07
11 2.559147 -0.101623 2.565758 0.4361414E+07
12 2.569495 0.101408 -2.540449 0.4361414E+07
13 0.977929 -0.961127 0.991271 0.3191077E+03
14 -0.963548 -0.976367 -0.991934 0.3190990E+03
15 0.988415 0.981341 -0.985895 0.3191023E+03
16 -1.013856 1.021475 0.938268 0.3190567E+03
17 -2.984791 -1.130753 1.142431 0.3188745E+03
18 3.000686 -1.145857 -1.130286 0.3188732E+03
19 -2.957116 1.154400 -1.112640 0.3189480E+03
20 2.986740 1.160402 1.161304 0.3188737E+03
21 1.157532 -1.149937 -2.978614 0.3188751E+03
22 1.137586 1.163997 3.000651 0.3188744E+03
23 -1.132275 1.143752 -2.975739 0.3188712E+03
24 -1.145626 -1.123048 2.991708 0.3188729E+03
25 -1.132737 2.977839 -1.122948 0.3189140E+03
26 -1.140622 -2.976679 1.152708 0.3188736E+03
27 1.132195 2.993894 1.134785 0.3188750E+03
28 1.165617 -2.998621 -1.131445 0.3188736E+03
29 3.422157 -1.501951 1.535675 0.3189915E+03
30 -3.397675 -1.499291 -1.516319 0.3189956E+03
31 3.421329 1.517083 -1.508232 0.3189932E+03
32 -3.409182 1.530420 1.494464 0.3190169E+03
33 1.511952 -1.495112 3.424876 0.3189941E+03
34 1.530465 1.513344 -3.420738 0.3189963E+03
35 -1.523532 1.536524 3.397931 0.3189908E+03
36 -1.498950 -1.528222 -3.432577 0.3189993E+03
37 -1.505083 -3.406897 -1.512527 0.3189931E+03
38 -1.538034 3.405858 1.477947 0.3190321E+03
39 1.521955 -3.401370 1.533904 0.3189924E+03
40 1.522876 3.417053 -1.517639 0.3189963E+03
41 -0.218443 -3.728828 3.759438 0.3194375E+03
42 0.249312 -3.767127 -3.723269 0.3194389E+03
43 -0.208093 3.744007 -3.742470 0.3194433E+03
44 0.206018 3.772864 3.727496 0.3194459E+03
45 3.767169 -3.740710 -0.182228 0.3194398E+03
46 3.747830 3.756003 0.222061 0.3194368E+03
47 -3.786878 3.810212 -0.244529 0.3186871E+03
48 -3.742668 -3.733821 0.218176 0.3194369E+03
49 -3.719994 0.216183 -3.749030 0.3194467E+03
50 -3.754269 -0.200826 3.743324 0.3194425E+03
51 3.745340 0.232195 3.763871 0.3194388E+03
52 3.765588 -0.228739 -3.730006 0.3194379E+03
53 0.003383 0.009692 -0.002686 0.1070768E+05
54 -4.375728 3.821456 -1.030422 0.4411845E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 0.021474 0.002996 -2.324043 0.5059646E-02 0.2027809E-01 0.2086275E-03 0.5067413E+00 -0.3482325E+00 0.3807838E-02 -0.2546153E-02 0.1261685E-02
68 0.037179 2.308518 -0.031063 0.5218327E-02 0.2111661E-01 0.2172879E-03 0.5123197E+00 -0.4029595E+00 0.3970204E-02 -0.2661256E-02 0.1308949E-02
81 1.081968 -1.075466 -1.052481 0.5160654E-02 0.1796647E-01 0.1118363E-03 0.5910963E+00 -0.3026180E-01 0.3436908E-02 -0.2382199E-02 0.1054709E-02
82 -1.064191 -1.046828 1.068391 0.5158740E-02 0.1778713E-01 0.1100518E-03 0.5966873E+00 -0.4783968E-01 0.3406744E-02 -0.2366707E-02 0.1040038E-02
87 -0.035571 0.054433 2.287320 0.4914345E-02 0.1932107E-01 0.1778802E-03 0.5066305E+00 -0.3522696E+00 0.3628039E-02 -0.2425810E-02 0.1202229E-02
99 2.328576 0.009068 0.009042 0.4913980E-02 0.1959348E-01 0.1928510E-03 0.4995250E+00 -0.3509356E+00 0.3673390E-02 -0.2448409E-02 0.1224980E-02
107 -2.308096 -0.040331 -0.040208 0.5120294E-02 0.2078986E-01 0.2138017E-03 0.5041809E+00 -0.4257095E+00 0.3901720E-02 -0.2605976E-02 0.1295745E-02
115 -1.049364 1.058996 -1.088753 0.5329341E-02 0.1912685E-01 0.1266238E-03 0.5858128E+00 -0.1797712E+00 0.3654674E-02 -0.2527634E-02 0.1127040E-02
117 1.060208 1.073062 1.074812 0.5160936E-02 0.1780598E-01 0.1103392E-03 0.5964785E+00 -0.6324551E-01 0.3410200E-02 -0.2368905E-02 0.1041295E-02
120 0.014316 -2.311374 0.005806 0.4909348E-02 0.1954155E-01 0.1893065E-03 0.5000658E+00 -0.3577393E+00 0.3664095E-02 -0.2442801E-02 0.1221293E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.652652 0.464298 -0.526863 0.9261298E-02 0.3522897E-01 0.9446475E-03 0.7989134E+00 -0.1397220E+01 0.7044198E-02 -0.5281155E-02 0.1763043E-02
58 0.510936 -1.663618 -0.485318 0.8663830E-02 0.3156360E-01 0.7694067E-03 0.7978902E+00 -0.1412583E+01 0.6309946E-02 -0.4728991E-02 0.1580955E-02
63 0.202352 0.185056 -2.855975 0.5622288E-02 0.2326253E-01 0.5765619E-03 0.5265965E+00 -0.2294698E+01 0.4387504E-02 -0.2959375E-02 0.1428129E-02
65 -0.476270 0.493182 -1.663202 0.9113240E-02 0.3363192E-01 0.8729375E-03 0.8146720E+00 -0.1411785E+01 0.6746945E-02 -0.5085909E-02 0.1661036E-02
66 -0.457892 1.665482 -0.519833 0.9299103E-02 0.3506697E-01 0.9330828E-03 0.8080720E+00 -0.1393886E+01 0.7025187E-02 -0.5283633E-02 0.1741554E-02
67 1.306820 2.172537 -1.187232 0.2997876E-01 0.1195226E+00 0.2102850E-01 0.1667960E+01 -0.7908228E+01 0.2822707E-01 -0.2657347E-01 0.1653594E-02
73 -0.189641 2.870976 0.196588 0.6003088E-02 0.2523757E-01 0.6883998E-03 0.5414064E+00 -0.2420203E+01 0.4775586E-02 -0.3241780E-02 0.1533807E-02
75 -2.857451 0.157992 0.162080 0.5887726E-02 0.2459282E-01 0.7083636E-03 0.5379198E+00 -0.4084437E+01 0.4650009E-02 -0.3151815E-02 0.1498195E-02
76 -0.187923 0.203745 2.885619 0.5695701E-02 0.2351443E-01 0.6141930E-03 0.5323419E+00 -0.2593371E+01 0.4440644E-02 -0.3002679E-02 0.1437964E-02
77 0.231803 2.884638 -0.229453 0.5874906E-02 0.2480911E-01 0.6082855E-03 0.5312965E+00 -0.1844780E+01 0.4684059E-02 -0.3165841E-02 0.1518218E-02
79 -0.168164 -0.187435 -2.853957 0.5640462E-02 0.2327236E-01 0.5873966E-03 0.5292129E+00 -0.2477426E+01 0.4391895E-02 -0.2965700E-02 0.1426196E-02
80 0.507311 -0.488816 -1.664236 0.9006057E-02 0.3317358E-01 0.8495118E-03 0.8098016E+00 -0.1412065E+01 0.6648264E-02 -0.5003133E-02 0.1645131E-02
83 -0.519739 -0.449169 1.648622 0.8565780E-02 0.3071968E-01 0.7254470E-03 0.8044048E+00 -0.1407635E+01 0.6149574E-02 -0.4619228E-02 0.1530346E-02
84 0.198045 -0.180556 2.880807 0.5651755E-02 0.2348670E-01 0.5745189E-03 0.5261344E+00 -0.2110886E+01 0.4429332E-02 -0.2986989E-02 0.1442344E-02
88 1.671990 -0.490874 -0.483712 0.8788325E-02 0.3209684E-01 0.7967389E-03 0.8035159E+00 -0.1414075E+01 0.6424069E-02 -0.4823930E-02 0.1600140E-02
89 0.464188 0.536142 1.652662 0.8471948E-02 0.3029932E-01 0.7046822E-03 0.8007292E+00 -0.1406072E+01 0.6060785E-02 -0.4546740E-02 0.1514046E-02
90 0.484434 1.673819 0.474997 0.8947231E-02 0.3254690E-01 0.8200869E-03 0.8164280E+00 -0.1415169E+01 0.6531659E-02 -0.4926592E-02 0.1605067E-02
92 2.173974 -1.260144 1.220720 0.2931648E-01 0.1167668E+00 0.2021773E-01 0.1644927E+01 -0.9205095E+01 0.2746418E-01 -0.2573665E-01 0.1727530E-02
95 2.180453 1.255065 -1.225007 0.3005782E-01 0.1210144E+00 0.2200075E-01 0.1654647E+01 -0.1277827E+02 0.2851223E-01 -0.2677087E-01 0.1741361E-02
96 2.874263 0.181064 -0.160665 0.5514136E-02 0.2273917E-01 0.5677314E-03 0.5215561E+00 -0.2573313E+01 0.4284018E-02 -0.2883244E-02 0.1400775E-02
100 1.726828 1.744408 1.738923 0.1246123E-01 0.6348389E-01 0.2669503E-02 0.7270277E+00 -0.1242411E+01 0.1250375E-01 -0.9136536E-02 0.3367218E-02
102 -1.728564 -1.718266 1.735866 0.1246566E-01 0.6352237E-01 0.2671541E-02 0.7270186E+00 -0.1239567E+01 0.1251131E-01 -0.9142027E-02 0.3369283E-02
103 -1.711777 1.725745 -1.727821 0.1265644E-01 0.6457039E-01 0.2778368E-02 0.7335544E+00 -0.1254470E+01 0.1273531E-01 -0.9328024E-02 0.3407287E-02
104 -2.153118 -1.315207 -1.164913 0.3015340E-01 0.1198786E+00 0.2092861E-01 0.1679185E+01 -0.6714982E+01 0.2836720E-01 -0.2676475E-01 0.1602453E-02
106 -2.873116 -0.208545 -0.216372 0.5719548E-02 0.2413682E-01 0.5796536E-03 0.5222391E+00 -0.1871302E+01 0.4548019E-02 -0.3061834E-02 0.1486185E-02
109 -1.664058 -0.480730 0.474664 0.8829376E-02 0.3200785E-01 0.7934649E-03 0.8120323E+00 -0.1415601E+01 0.6417618E-02 -0.4833272E-02 0.1584346E-02
110 -0.166785 -2.869073 -0.170338 0.5553250E-02 0.2293151E-01 0.5761528E-03 0.5233101E+00 -0.2532187E+01 0.4321931E-02 -0.2910984E-02 0.1410947E-02
111 -1.129113 -1.340426 -2.184210 0.2966483E-01 0.1163197E+00 0.1926927E-01 0.1684080E+01 -0.5094224E+01 0.2754878E-01 -0.2601763E-01 0.1531154E-02
114 -1.262705 1.258676 2.146343 0.2922891E-01 0.1163760E+00 0.2032868E-01 0.1642242E+01 -0.1172448E+02 0.2735924E-01 -0.2562447E-01 0.1734767E-02
116 1.665993 0.509088 0.496976 0.8818370E-02 0.3224437E-01 0.8035294E-03 0.8044020E+00 -0.1413336E+01 0.6454788E-02 -0.4848484E-02 0.1606304E-02
119 1.236509 -1.224612 2.182068 0.2990754E-01 0.1203049E+00 0.2168909E-01 0.1650558E+01 -0.1194785E+02 0.2832458E-01 -0.2657293E-01 0.1751649E-02
121 -0.491125 -1.651983 0.493036 0.8823397E-02 0.3215913E-01 0.7994430E-03 0.8073004E+00 -0.1413545E+01 0.6441609E-02 -0.4843435E-02 0.1598174E-02
125 1.317174 1.175750 -2.176866 0.2999057E-01 0.1191924E+00 0.2081691E-01 0.1673680E+01 -0.7209514E+01 0.2817747E-01 -0.2655686E-01 0.1620618E-02
128 0.193600 -2.869613 0.191879 0.5545628E-02 0.2291308E-01 0.5696439E-03 0.5225338E+00 -0.2430075E+01 0.4317715E-02 -0.2907161E-02 0.1410554E-02
133 -1.273453 -2.166964 -1.194768 0.3005151E-01 0.1206165E+00 0.2173972E-01 0.1659523E+01 -0.1093179E+02 0.2844301E-01 -0.2673188E-01 0.1711130E-02
135 -2.175416 1.066460 1.411470 0.3119835E-01 0.1214936E+00 0.1851943E-01 0.1753662E+01 -0.2660690E+01 0.2912637E-01 -0.2787935E-01 0.1247019E-02
140 1.747456 -1.738438 -1.719598 0.1243466E-01 0.6337247E-01 0.2660125E-02 0.7257198E+00 -0.1240171E+01 0.1247836E-01 -0.9113594E-02 0.3364762E-02
145 1.278497 -2.155348 1.219612 0.2944693E-01 0.1175252E+00 0.2053056E-01 0.1646451E+01 -0.9715761E+01 0.2765001E-01 -0.2591872E-01 0.1731286E-02
163 2.873853 -0.166161 0.188774 0.5515431E-02 0.2274333E-01 0.5680782E-03 0.5216649E+00 -0.2583142E+01 0.4284905E-02 -0.2883977E-02 0.1400928E-02
172 -1.049046 2.181797 1.420982 0.3113838E-01 0.1215573E+00 0.1801237E-01 0.1747131E+01 -0.2463905E+01 0.2910857E-01 -0.2782782E-01 0.1280755E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.748294 0.575992 1.714092 0.4534742E-01 0.1828455E+00 0.7905914E-01 0.2173284E+01 0.1126726E-01 0.4703155E-01 -0.4835172E-01 -0.1320172E-02
59 -2.731135 1.780926 -0.547080 0.1643882E+00 0.6963770E+00 0.1556630E+01 0.4881496E+01 0.1536827E-01 0.2577029E+00 -0.3413116E+00 -0.8360866E-01
60 -2.969961 1.975357 0.845499 0.1508406E+00 0.5838253E+00 0.1189497E+01 0.5044994E+01 0.3884072E-01 0.2200290E+00 -0.2941017E+00 -0.7407269E-01
61 -3.201286 3.187541 -0.110199 0.1776811E+00 0.6991932E+00 0.1760435E+01 0.5534581E+01 0.1142946E+00 0.2777714E+00 -0.3807445E+00 -0.1029731E+00
62 -1.979752 -2.983861 -0.851993 0.1398220E+00 0.5502190E+00 0.1028712E+01 0.4717407E+01 0.3324043E-01 0.1998535E+00 -0.2621522E+00 -0.6229871E-01
64 -0.838184 -2.996953 -1.978242 0.1435490E+00 0.5655904E+00 0.1090245E+01 0.4794883E+01 0.3819463E-01 0.2072626E+00 -0.2731275E+00 -0.6586496E-01
69 -0.563102 1.754410 1.712048 0.4554237E-01 0.1829528E+00 0.7961084E-01 0.2187594E+01 0.1586040E-01 0.4716825E-01 -0.4859828E-01 -0.1430038E-02
70 -0.856258 2.001951 2.983381 0.1419933E+00 0.5605493E+00 0.1065593E+01 0.4750933E+01 0.3574794E-01 0.2043887E+00 -0.2686401E+00 -0.6425139E-01
71 -1.773892 0.540290 -2.775723 0.1431574E+00 0.6062362E+00 0.1160130E+01 0.4453082E+01 0.9168366E-02 0.2135235E+00 -0.2754880E+00 -0.6196447E-01
72 -0.533029 2.757008 -1.796532 0.1283149E+00 0.5355348E+00 0.9047098E+00 0.4200367E+01 0.1280644E-01 0.1829826E+00 -0.2320815E+00 -0.4909888E-01
74 -0.860243 2.992277 1.975162 0.1272485E+00 0.5031076E+00 0.8420139E+00 0.4409335E+01 0.4298689E-01 0.1762834E+00 -0.2267898E+00 -0.5050645E-01
78 -0.029575 2.886289 0.034158 0.6050957E-02 0.2448263E-01 0.8512641E-03 0.5655380E+00 0.1775745E+01 0.4657349E-02 -0.3194041E-02 0.1463308E-02
85 0.005228 -0.012235 -2.864362 0.5686507E-02 0.2276284E-01 0.7163980E-03 0.5484403E+00 0.2304411E+01 0.4313976E-02 -0.2937242E-02 0.1376734E-02
86 0.503205 -0.488118 0.507304 0.1994587E+00 0.8209797E+00 0.2755356E+01 0.5715258E+01 0.3137277E-02 0.3323346E+00 -0.4594242E+00 -0.1270896E+00
91 0.877099 2.990196 -1.994307 0.1447569E+00 0.5706160E+00 0.1111178E+01 0.4819492E+01 0.3916546E-01 0.2096893E+00 -0.2767246E+00 -0.6703530E-01
93 2.783217 -1.799181 -0.537871 0.1399207E+00 0.5909927E+00 0.1101116E+01 0.4397114E+01 0.8175862E-02 0.2067764E+00 -0.2658046E+00 -0.5902821E-01
94 3.003343 0.853713 -1.979545 0.1410172E+00 0.5553267E+00 0.1048268E+01 0.4740798E+01 0.3578489E-01 0.2022499E+00 -0.2656682E+00 -0.6341826E-01
97 2.772003 1.810145 0.566774 0.1411720E+00 0.5964356E+00 0.1123421E+01 0.4422122E+01 0.9012407E-02 0.2093022E+00 -0.2694955E+00 -0.6019331E-01
98 3.000116 1.991649 -0.852539 0.1426030E+00 0.5606561E+00 0.1073167E+01 0.4784074E+01 0.3617094E-01 0.2052019E+00 -0.2702397E+00 -0.6503785E-01
101 -2.978947 -1.976746 -0.854415 0.1394778E+00 0.5486477E+00 0.1023552E+01 0.4711525E+01 0.3237816E-01 0.1991482E+00 -0.2611346E+00 -0.6198632E-01
105 -2.964569 -0.865431 -2.002244 0.1450641E+00 0.5720022E+00 0.1115972E+01 0.4824832E+01 0.4024538E-01 0.2103260E+00 -0.2776514E+00 -0.6732541E-01
108 -1.959843 -0.883840 -3.018574 0.1553149E+00 0.6066257E+00 0.1286367E+01 0.5097779E+01 0.4797121E-01 0.2299561E+00 -0.3082558E+00 -0.7829967E-01
112 -1.799500 -0.544379 2.773106 0.1453731E+00 0.6134645E+00 0.1195724E+01 0.4514715E+01 0.9049188E-02 0.2176448E+00 -0.2819235E+00 -0.6427867E-01
113 -1.701981 -0.567003 -1.750497 0.4956925E-01 0.2030211E+00 0.9983669E-01 0.2270348E+01 0.1154691E-01 0.5304222E-01 -0.5532915E-01 -0.2286930E-02
118 -0.530033 -1.738371 -1.727762 0.4743410E-01 0.1931841E+00 0.8934835E-01 0.2217138E+01 0.1452578E-01 0.5004386E-01 -0.5179168E-01 -0.1747821E-02
122 0.553175 -1.715796 1.741113 0.4721310E-01 0.1921876E+00 0.8826548E-01 0.2211356E+01 0.1163992E-01 0.4973940E-01 -0.5143190E-01 -0.1692501E-02
123 -0.065118 -3.184887 3.211291 0.2563927E+00 0.9275507E+00 0.3538296E+01 0.7687498E+01 0.1241373E-02 0.4516978E+00 -0.6715079E+00 -0.2198101E+00
124 -0.555583 -1.783924 2.775086 0.1375344E+00 0.5807776E+00 0.1061744E+01 0.4347992E+01 0.7430337E-02 0.2020136E+00 -0.2588328E+00 -0.5681921E-01
126 0.882302 1.983239 -3.001956 0.1486350E+00 0.5821667E+00 0.1171137E+01 0.4936670E+01 0.4191219E-01 0.2167763E+00 -0.2880110E+00 -0.7123465E-01
127 0.556958 2.773466 1.794634 0.1437042E+00 0.6070363E+00 0.1164974E+01 0.4475563E+01 0.7977443E-02 0.2143739E+00 -0.2769888E+00 -0.6261486E-01
129 3.204591 3.206908 0.069759 0.2563734E+00 0.9265275E+00 0.3534910E+01 0.7695022E+01 0.1266387E-02 0.4514900E+00 -0.6713481E+00 -0.2198581E+00
130 -3.194169 -3.188972 0.069775 0.2563986E+00 0.9259221E+00 0.3533829E+01 0.7701311E+01 0.1297078E-02 0.4514376E+00 -0.6713947E+00 -0.2199571E+00
131 -2.730643 0.539703 -1.802574 0.1160351E+00 0.4807955E+00 0.7219455E+00 0.3956416E+01 0.1400005E-01 0.1593920E+00 -0.1985852E+00 -0.3919316E-01
132 -1.992715 0.870876 2.985869 0.1423076E+00 0.5609496E+00 0.1070234E+01 0.4765074E+01 0.3437684E-01 0.2048652E+00 -0.2694930E+00 -0.6462779E-01
134 -2.867463 0.071624 0.072726 0.5895060E-02 0.2411399E-01 0.7880796E-03 0.5497406E+00 0.3472288E+01 0.4571350E-02 -0.3114202E-02 0.1457147E-02
136 -0.492213 -0.495676 -0.510861 0.1984963E+00 0.8196297E+00 0.2743744E+01 0.5678709E+01 0.4513083E-03 0.3305399E+00 -0.4561723E+00 -0.1256325E+00
137 -0.019066 0.035715 2.888945 0.5742196E-02 0.2295226E-01 0.7431316E-03 0.5528209E+00 0.2147081E+01 0.4354063E-02 -0.2970062E-02 0.1384001E-02
138 1.819717 -2.772342 -0.538055 0.1377804E+00 0.5820367E+00 0.1065879E+01 0.4351530E+01 0.8848553E-02 0.2025374E+00 -0.2595656E+00 -0.5702820E-01
139 2.000279 -2.983612 0.878517 0.1423474E+00 0.5614528E+00 0.1071859E+01 0.4763019E+01 0.3558268E-01 0.2050009E+00 -0.2696386E+00 -0.6463770E-01
141 1.738962 -1.720345 0.571063 0.4550807E-01 0.1839962E+00 0.8008450E-01 0.2172459E+01 0.9991697E-02 0.4732122E-01 -0.4864337E-01 -0.1322159E-02
142 -3.166079 0.048556 -3.215209 0.2565809E+00 0.9338608E+00 0.3560923E+01 0.7644896E+01 0.3664446E-02 0.4531130E+00 -0.6727608E+00 -0.2196478E+00
143 -3.203620 -0.055145 3.200554 0.2569251E+00 0.9269855E+00 0.3549883E+01 0.7718825E+01 0.1490340E-02 0.4526325E+00 -0.6735187E+00 -0.2208862E+00
144 -2.990913 0.866169 1.983621 0.1343814E+00 0.5311465E+00 0.9479719E+00 0.4574014E+01 0.4460249E-01 0.1897524E+00 -0.2467182E+00 -0.5696577E-01
146 -0.534113 1.795731 -2.767142 0.1395387E+00 0.5899134E+00 0.1097431E+01 0.4385132E+01 0.9863167E-02 0.2061042E+00 -0.2647301E+00 -0.5862590E-01
147 0.583528 -2.783251 -1.783206 0.1455251E+00 0.6138188E+00 0.1198462E+01 0.4519979E+01 0.8769733E-02 0.2179051E+00 -0.2823555E+00 -0.6445043E-01
148 0.008379 -2.876516 0.005630 0.5599473E-02 0.2241650E-01 0.6971742E-03 0.5427803E+00 0.2431313E+01 0.4243051E-02 -0.2881978E-02 0.1361073E-02
149 0.862592 -2.979925 2.003171 0.1424592E+00 0.5613934E+00 0.1073672E+01 0.4769760E+01 0.3550971E-01 0.2051369E+00 -0.2699254E+00 -0.6478853E-01
150 0.577899 -1.811459 -2.754343 0.1405136E+00 0.5921355E+00 0.1107827E+01 0.4419665E+01 0.7313597E-02 0.2077326E+00 -0.2674313E+00 -0.5969872E-01
151 0.856969 -1.972556 3.002257 0.1414779E+00 0.5572348E+00 0.1056540E+01 0.4750316E+01 0.3482865E-01 0.2031659E+00 -0.2670230E+00 -0.6385716E-01
152 1.739939 1.733521 -0.554690 0.4685130E-01 0.1907524E+00 0.8653380E-01 0.2199611E+01 0.1096930E-01 0.4927461E-01 -0.5086112E-01 -0.1586509E-02
153 3.217829 -0.076802 -3.185286 0.2563744E+00 0.9276737E+00 0.3538083E+01 0.7685565E+01 0.1369880E-02 0.4516830E+00 -0.6714475E+00 -0.2197645E+00
154 2.880908 0.006534 0.015137 0.5557545E-02 0.2226017E-01 0.6816117E-03 0.5397876E+00 0.2640730E+01 0.4210686E-02 -0.2856328E-02 0.1354357E-02
155 3.202133 0.078611 3.215202 0.2565089E+00 0.9277643E+00 0.3541112E+01 0.7691531E+01 0.1611754E-02 0.4519577E+00 -0.6719744E+00 -0.2200166E+00
156 1.743300 0.549084 -1.728046 0.4763453E-01 0.1942956E+00 0.9037751E-01 0.2220002E+01 0.1115223E-01 0.5035496E-01 -0.5213602E-01 -0.1781063E-02
157 -2.763053 -1.788397 0.559238 0.1411555E+00 0.5956767E+00 0.1121824E+01 0.4426891E+01 0.8202423E-02 0.2091543E+00 -0.2693894E+00 -0.6023509E-01
158 -1.793976 -2.758411 0.564633 0.1417219E+00 0.5977497E+00 0.1131054E+01 0.4441082E+01 0.9085575E-02 0.2102356E+00 -0.2710338E+00 -0.6079817E-01
159 -1.718674 -1.725356 -0.555340 0.4646523E-01 0.1886889E+00 0.8450746E-01 0.2193210E+01 0.1073092E-01 0.4869125E-01 -0.5021028E-01 -0.1519026E-02
160 -0.045512 3.194384 -3.202646 0.2564922E+00 0.9314356E+00 0.3551873E+01 0.7660386E+01 0.2005850E-02 0.4525374E+00 -0.6722160E+00 -0.2196786E+00
161 0.066020 3.215832 3.189996 0.2571013E+00 0.9282130E+00 0.3557634E+01 0.7717428E+01 0.2112603E-02 0.4531779E+00 -0.6743025E+00 -0.2211246E+00
162 0.561003 1.810865 2.775990 0.1488013E+00 0.6269736E+00 0.1256102E+01 0.4592422E+01 0.9144616E-02 0.2244676E+00 -0.2921918E+00 -0.6772419E-01
164 1.989673 -0.841931 3.003953 0.1426878E+00 0.5625515E+00 0.1077038E+01 0.4772681E+01 0.3649266E-01 0.2056285E+00 -0.2706192E+00 -0.6499066E-01
165 3.219092 -3.195114 -0.035901 0.2566012E+00 0.9256867E+00 0.3536593E+01 0.7713418E+01 0.1299304E-02 0.4517898E+00 -0.6721579E+00 -0.2203681E+00
166 -0.553219 -2.756859 1.808867 0.1403733E+00 0.5926982E+00 0.1108624E+01 0.4408124E+01 0.7973005E-02 0.2076450E+00 -0.2671155E+00 -0.5947045E-01
167 -0.832222 -2.005605 -2.990981 0.1307019E+00 0.5154991E+00 0.8891675E+00 0.4499748E+01 0.2714513E-01 0.1825672E+00 -0.2362596E+00 -0.5369241E-01
168 0.508522 0.508008 -0.507479 0.1992594E+00 0.8224051E+00 0.2767038E+01 0.5695854E+01 0.4433012E-03 0.3322467E+00 -0.4588920E+00 -0.1266454E+00
169 2.005202 0.850751 -2.988966 0.1362123E+00 0.5367806E+00 0.9727842E+00 0.4629246E+01 0.3199157E-01 0.1930005E+00 -0.2518058E+00 -0.5880534E-01
170 2.783228 -0.562453 -1.786396 0.1425222E+00 0.6012213E+00 0.1145533E+01 0.4457072E+01 0.8403065E-02 0.2118572E+00 -0.2734090E+00 -0.6155183E-01
171 2.770726 0.569811 1.814837 0.1408474E+00 0.5951462E+00 0.1117620E+01 0.4414729E+01 0.7859708E-02 0.2086664E+00 -0.2685463E+00 -0.5987986E-01
173 0.572307 1.727238 -1.738389 0.4881809E-01 0.1997395E+00 0.9612619E-01 0.2249661E+01 0.1076715E-01 0.5201268E-01 -0.5409048E-01 -0.2077800E-02
174 1.814441 -0.564207 -2.757720 0.1406482E+00 0.5924834E+00 0.1109950E+01 0.4424125E+01 0.8347654E-02 0.2079648E+00 -0.2678087E+00 -0.5984390E-01
175 1.733166 -0.538265 1.742888 0.4702223E-01 0.1913305E+00 0.8736642E-01 0.2206316E+01 0.1182689E-01 0.4947739E-01 -0.5112216E-01 -0.1644772E-02
176 3.004370 -1.980009 0.879522 0.1420333E+00 0.5606128E+00 0.1067785E+01 0.4752629E+01 0.3539726E-01 0.2044515E+00 -0.2687498E+00 -0.6429828E-01
177 2.999579 -0.846002 2.005622 0.1434757E+00 0.5654074E+00 0.1090694E+01 0.4792353E+01 0.3639829E-01 0.2071359E+00 -0.2729199E+00 -0.6578405E-01
178 -2.766395 -0.547352 1.801113 0.1411847E+00 0.5955806E+00 0.1120864E+01 0.4429132E+01 0.8187223E-02 0.2091761E+00 -0.2694571E+00 -0.6028100E-01
179 -1.978214 2.968592 0.837517 0.1573036E+00 0.6146711E+00 0.1313036E+01 0.5138876E+01 0.3382288E-01 0.2340585E+00 -0.3144491E+00 -0.8039068E-01
180 1.800558 0.571167 2.781210 0.1349819E+00 0.5700027E+00 0.1019850E+01 0.4294001E+01 0.7876425E-02 0.1969835E+00 -0.2514662E+00 -0.5448278E-01
181 -1.731027 1.737641 0.526790 0.6197592E-01 0.2520809E+00 0.1656949E+00 0.2653250E+01 0.6623118E-02 0.6988155E-01 -0.7674288E-01 -0.6861331E-02
182 -1.771189 2.742816 -0.550982 0.1538054E+00 0.6436494E+00 0.1330179E+01 0.4726975E+01 0.1670851E-01 0.2340464E+00 -0.3071803E+00 -0.7313399E-01
183 1.797957 2.773444 0.552357 0.1379454E+00 0.5804877E+00 0.1064040E+01 0.4371852E+01 0.9114202E-02 0.2024899E+00 -0.2598578E+00 -0.5736796E-01
184 -0.518791 0.528923 0.475277 0.1896462E+00 0.7855667E+00 0.2492786E+01 0.5491237E+01 0.1885979E-01 0.3106666E+00 -0.4249416E+00 -0.1142750E+00
185 1.997096 2.995308 -0.857093 0.1402588E+00 0.5526889E+00 0.1037801E+01 0.4720805E+01 0.3307165E-01 0.2008288E+00 -0.2634855E+00 -0.6265662E-01
186 0.097605 -3.219808 -3.178194 0.2564886E+00 0.9278239E+00 0.3540779E+01 0.7690022E+01 0.1899585E-02 0.4519284E+00 -0.6719009E+00 -0.2199724E+00
187 -4.245813 3.816249 -0.859955 0.3263368E+00 -0.1824739E+01 0.6387302E+01 -0.5841475E+01 0.2304734E-02 0.1400088E+00 -0.7362024E+00 -0.5961936E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 122 1 13 2.389538 2.389790 27
2 124 1 24 1.945154 1.945490 23
3 166 1 26 1.937318 1.937670 23
4 151 1 33 1.946759 1.947439 26
5 149 1 39 1.943765 1.944440 27
6 123 1 41 1.718883 1.718886 20
7 118 2 14 2.387570 2.387792 27
8 150 2 21 1.937373 1.937761 25
9 147 2 28 1.923079 1.923469 27
10 167 2 36 1.977764 1.978450 23
11 64 2 37 1.941101 1.941789 25
12 186 2 42 1.718755 1.718757 21
13 173 3 15 2.375548 2.375819 27
14 146 3 23 1.939682 1.940030 23
15 72 3 25 1.974326 1.974740 23
16 126 3 34 1.927485 1.928089 23
17 91 3 40 1.937746 1.938387 23
18 160 3 43 1.718626 1.718631 22
19 69 4 16 2.408896 2.409175 27
20 162 4 22 1.914430 1.914769 23
21 127 4 27 1.928388 1.928730 23
22 70 4 35 1.945222 1.945912 25
23 74 4 38 1.988007 1.988377 23
24 161 4 44 1.717872 1.717878 22
25 141 5 13 2.406007 2.406228 27
26 93 5 18 1.938497 1.938848 23
27 138 5 28 1.944438 1.944825 27
28 176 5 29 1.944747 1.945393 23
29 139 5 39 1.944100 1.944783 25
30 165 5 45 1.718642 1.718645 20
31 152 6 15 2.392924 2.393173 27
32 97 6 20 1.935069 1.935414 23
33 183 6 27 1.944475 1.944823 23
34 98 6 31 1.943789 1.944425 23
35 185 6 40 1.950162 1.950807 23
36 129 6 46 1.718934 1.718939 22
37 181 7 16 2.272820 2.272999 27
38 59 7 19 1.876754 1.877343 24
39 182 7 25 1.903816 1.904289 23
40 60 7 32 1.924379 1.925135 23
41 179 7 38 1.906738 1.907593 26
42 61 7 47 1.851820 1.853587 23
43 159 8 14 2.396985 2.397247 27
44 157 8 17 1.935191 1.935582 25
45 158 8 26 1.933700 1.934089 25
46 101 8 30 1.952521 1.953178 23
47 62 8 37 1.951635 1.952285 23
48 130 8 48 1.718920 1.718922 21
49 113 9 14 2.369281 2.369565 27
50 131 9 19 2.015115 2.015524 27
51 71 9 23 1.929428 1.929809 23
52 105 9 30 1.936960 1.937614 23
53 108 9 36 1.910024 1.910593 23
54 142 9 49 1.718423 1.718429 22
55 57 10 16 2.409953 2.410219 27
56 178 10 17 1.935328 1.935670 23
57 112 10 24 1.923496 1.923835 23
58 144 10 32 1.966546 1.966997 23
59 132 10 35 1.944374 1.945048 28
60 143 10 50 1.718137 1.718140 20
61 175 11 13 2.391236 2.391484 27
62 171 11 20 1.935984 1.936334 23
63 180 11 22 1.952373 1.952745 26
64 177 11 29 1.940818 1.941448 23
65 164 11 33 1.943326 1.943971 23
66 155 11 51 1.718709 1.718716 24
67 156 12 15 2.385526 2.385755 27
68 170 12 18 1.931361 1.931701 23
69 174 12 21 1.936877 1.937269 25
70 94 12 31 1.948135 1.948787 23
71 169 12 34 1.961646 1.962312 23
72 153 12 52 1.718919 1.718923 22
73 86 13 53 1.697110 1.697114 25
74 136 14 53 1.698788 1.698798 24
75 168 15 53 1.697377 1.697380 22
76 184 16 53 1.715773 1.715838 23
77 134 17 19 3.210612 3.224069 35
78 154 18 20 3.251217 3.260926 35
79 85 21 23 3.241024 3.250835 35
80 137 22 24 3.231673 3.240916 35
81 78 25 27 3.198051 3.206985 35
82 148 26 28 3.246009 3.255507 35
83 187 47 54 0.982089 0.982380 18

Timing

Factor
Cpu 44458.10
System 1679.26
Elapsed 47074.53


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