diff --git a/ChangeLog b/ChangeLog index 915ef249..1478b7b9 100644 --- a/ChangeLog +++ b/ChangeLog @@ -3,6 +3,15 @@ -Name -changes +-------------- +Oct 15, 2024 +Name: Shashikant Kumar +Changes: (utils/mdanalysis) +1. Resolved bugs in SACF calculation +2. Inter-diffusion routine faster +3. Added a new example file +4. Updated the documentation + -------------- Oct 09, 2024 Name: Xin Jing diff --git a/utils/mdanalysis/README.md b/utils/mdanalysis/README.md index 6e344f4a..b9331d90 100644 --- a/utils/mdanalysis/README.md +++ b/utils/mdanalysis/README.md @@ -26,7 +26,7 @@ To use the `mdanalysis.py` one needs an input file `carbon.mdanalysis.inpt` whic * `RANGE_PCF:` - Maximum radial distance to be considered * `SIZE_HIST_PCF:` - Total number of spherical shells to be considered * `SELF_DIFFUSION_FLAG:` - Flag to do self-diffusion coefficient calculation using integration of VACF - * `BLOCK_LENGTH_SELF_DIFFUSION:` - Block length for self diffuison calculation + * `BLOCK_LENGTH_SELF_DIFFUSION:` - Block lengths for self diffuison calculation (provide a block length for each elemental specie in the system) * `INTER_DIFFUSION_FLAG:` - Flag to do inter-diffusion coefficient calculation using integration of VACF * `BLOCK_LENGTH_INTER_DIFFUSION:` - Block length for inter diffuison calculation * `VISCOSITY_FLAG:` - Flag to do shear viscosity calculation using integration of VACF diff --git a/utils/mdanalysis/examples/H2O/D_t_0.png b/utils/mdanalysis/examples/H2O/D_t_0.png new file mode 100644 index 00000000..fd87e844 Binary files /dev/null and b/utils/mdanalysis/examples/H2O/D_t_0.png differ diff --git a/utils/mdanalysis/examples/H2O/D_t_0.txt b/utils/mdanalysis/examples/H2O/D_t_0.txt new file mode 100644 index 00000000..eff05d7b --- /dev/null +++ b/utils/mdanalysis/examples/H2O/D_t_0.txt @@ -0,0 +1,11 @@ +t[fs] D_t +0.0000E+00 2.3726E-04 +1.0000E-01 4.7454E-04 +2.0000E-01 7.1167E-04 +3.0000E-01 9.4846E-04 +4.0000E-01 1.1848E-03 +5.0000E-01 1.4204E-03 +6.0000E-01 1.6552E-03 +7.0000E-01 1.8890E-03 +8.0000E-01 2.1216E-03 +9.0000E-01 2.3531E-03 diff --git a/utils/mdanalysis/examples/H2O/D_t_1.png b/utils/mdanalysis/examples/H2O/D_t_1.png new file mode 100644 index 00000000..ac6b5c93 Binary files /dev/null and b/utils/mdanalysis/examples/H2O/D_t_1.png differ diff --git a/utils/mdanalysis/examples/H2O/D_t_1.txt b/utils/mdanalysis/examples/H2O/D_t_1.txt new file mode 100644 index 00000000..5aec4077 --- /dev/null +++ b/utils/mdanalysis/examples/H2O/D_t_1.txt @@ -0,0 +1,16 @@ +t[fs] D_t +0.0000E+00 1.7325E-05 +1.0000E-01 3.4613E-05 +2.0000E-01 5.1860E-05 +3.0000E-01 6.9057E-05 +4.0000E-01 8.6199E-05 +5.0000E-01 1.0328E-04 +6.0000E-01 1.2029E-04 +7.0000E-01 1.3724E-04 +8.0000E-01 1.5410E-04 +9.0000E-01 1.7089E-04 +1.0000E+00 1.8760E-04 +1.1000E+00 2.0423E-04 +1.2000E+00 2.2077E-04 +1.3000E+00 2.3722E-04 +1.4000E+00 2.5359E-04 diff --git a/utils/mdanalysis/examples/H2O/H2O.MDanalysis.out b/utils/mdanalysis/examples/H2O/H2O.MDanalysis.out new file mode 100644 index 00000000..0ab99b4a --- /dev/null +++ b/utils/mdanalysis/examples/H2O/H2O.MDanalysis.out @@ -0,0 +1,57 @@ +*************************************************************************** +* MD analysis (Version 05 Sept 2024) * +* Date: 10/15/2024, 09:02:24 * +*************************************************************************** +Inputs: + +SYSTEM_NAME: H2O # Name of the system. This will determine the names of the file (e.g. C2.out, C2.aimd, C2.out_01 etc) +N_FOLDERS: 1 # Number of folders used to run the simulation (Each folder will be considered a MD trajectory with an indepedent starting point) +FOLDER_PATH_SIMULATIONS: ./ # Location of the folders +N_SIMULATIONS_FOLDER: 1 # Number of simulation run within each folder (If it has 3 simulations, C2.out, C2.out_01, C2.out_02 files are expected.) + + +N_EQUIL: 10 # Number of MD steps for equilibriation + + +PCF_FLAG: 0 # Flag to do a pair correlation function calculation +RANGE_PCF: 10 # Maximum radial distance to be considered +SIZE_HIST_PCF: 100 # Total number of spherical shells to be considered + +SELF_DIFFUSION_FLAG: 1 # Flag to do self-diffusion coefficient calculation using integration of VACF +BLOCK_LENGTH_SELF_DIFFUSION: 10 15 # Block length + + +INTER_DIFFUSION_FLAG: 1 # Flag to do inter-diffusion coefficient calculation using integration of VACF +BLOCK_LENGTH_INTER_DIFFUSION: 20 # Block length + +VISCOSITY_FLAG: 1 # Flag to do shear viscosity calculation using integration of VACF +BLOCK_LENGTH_VISCOSITY: 20 # Block length + +INTERNAL_ENERGY_FLAG: 1 # Flag to get the mean and error bar of total internal energy (ha/atom) +PRESSURE_FLAG: 1 # Flag to get the mean and error bar of total pressure (GPa) +*************************************************************************** +Internal energy (UEN + KENIG): +Mean of internal energy [ha/atom]: -2.447001459E+01 +Error bar of internal energy [ha/atom]: 1.487E-03 +*************************************************************************** +Pressure (PRES + PRESIG): +Mean of pressure [GPa]: 4.846579972E+02 +Error bar of pressure [GPa]: 3.127E+00 +*************************************************************************** +Self diffusion coefficient: +Self diffusion coefficients [cm^2/s]: +2.3531E-03, 2.5359E-04, +Self diffusion coefficients error bar[cm^2/s]: +3.5450E-05, 1.3529E-05, +*************************************************************************** +Inter diffusion coefficient: +Inter diffusion coefficients [cm^2/s]: +9.7906E-03, +Inter diffusion coefficients error bar[cm^2/s]: +1.8895E-03, +*************************************************************************** +Shear viscosity: +Viscosity [Pa-s]: +5.4306E-04, +Viscosity error bar[Pa-s]: +6.4636E-05, diff --git a/utils/mdanalysis/examples/H2O/H2O.aimd b/utils/mdanalysis/examples/H2O/H2O.aimd new file mode 100644 index 00000000..ac878987 --- /dev/null +++ b/utils/mdanalysis/examples/H2O/H2O.aimd @@ -0,0 +1,27328 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_TENX: Total energy of extended system. Unit=Ha/atom +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr + + +:MDSTEP: 1 +:MDTM: 25.46 +:TWIST: 0 +:TEL: 50000 +:TIO: 50000 +:TEN: -2.4694575205E+01 +:KEN: 2.3457863433E-01 +:KENIG: 2.3751086726E-01 +:FEN: -2.4929153839E+01 +:UEN: -2.4712509071E+01 +:TSEN: -2.1664476830E-01 +:TENX: -2.4694575205E+01 +:R: + 0.0000000000E+00 1.4300000000E+00 1.1110597230E+01 + 4.0001990768E+00 1.4300000000E+00 1.1110597230E+01 + 8.0003981536E+00 1.4300000000E+00 1.1110597230E+01 + 0.0000000000E+00 5.4301990768E+00 1.1110597230E+01 + 4.0001990768E+00 5.4301990768E+00 1.1110597230E+01 + 8.0003981536E+00 5.4301990768E+00 1.1110597230E+01 + 0.0000000000E+00 9.4303981536E+00 1.1110597230E+01 + 4.0001990768E+00 9.4303981536E+00 1.1110597230E+01 + 8.0003981536E+00 9.4303981536E+00 1.1110597230E+01 + 0.0000000000E+00 1.4300000000E+00 3.1101990768E+00 + 4.0001990768E+00 1.4300000000E+00 3.1101990768E+00 + 8.0003981536E+00 1.4300000000E+00 3.1101990768E+00 + 0.0000000000E+00 5.4301990768E+00 3.1101990768E+00 + 4.0001990768E+00 5.4301990768E+00 3.1101990768E+00 + 8.0003981536E+00 5.4301990768E+00 3.1101990768E+00 + 0.0000000000E+00 9.4303981536E+00 3.1101990768E+00 + 4.0001990768E+00 9.4303981536E+00 3.1101990768E+00 + 8.0003981536E+00 9.4303981536E+00 3.1101990768E+00 + 0.0000000000E+00 1.4300000000E+00 7.1103981536E+00 + 4.0001990768E+00 1.4300000000E+00 7.1103981536E+00 + 8.0003981536E+00 1.4300000000E+00 7.1103981536E+00 + 0.0000000000E+00 5.4301990768E+00 7.1103981536E+00 + 4.0001990768E+00 5.4301990768E+00 7.1103981536E+00 + 8.0003981536E+00 5.4301990768E+00 7.1103981536E+00 + 0.0000000000E+00 9.4303981536E+00 7.1103981536E+00 + 4.0001990768E+00 9.4303981536E+00 7.1103981536E+00 + 8.0003981536E+00 9.4303981536E+00 7.1103981536E+00 + 0.0000000000E+00 1.0570597230E+01 1.1110597230E+01 + 4.0001990768E+00 1.0570597230E+01 1.1110597230E+01 + 8.0003981536E+00 1.0570597230E+01 1.1110597230E+01 + 0.0000000000E+00 2.5701990768E+00 1.1110597230E+01 + 4.0001990768E+00 2.5701990768E+00 1.1110597230E+01 + 8.0003981536E+00 2.5701990768E+00 1.1110597230E+01 + 0.0000000000E+00 6.5703981536E+00 1.1110597230E+01 + 4.0001990768E+00 6.5703981536E+00 1.1110597230E+01 + 8.0003981536E+00 6.5703981536E+00 1.1110597230E+01 + 0.0000000000E+00 1.0570597230E+01 3.1101990768E+00 + 4.0001990768E+00 1.0570597230E+01 3.1101990768E+00 + 8.0003981536E+00 1.0570597230E+01 3.1101990768E+00 + 0.0000000000E+00 2.5701990768E+00 3.1101990768E+00 + 4.0001990768E+00 2.5701990768E+00 3.1101990768E+00 + 8.0003981536E+00 2.5701990768E+00 3.1101990768E+00 + 0.0000000000E+00 6.5703981536E+00 3.1101990768E+00 + 4.0001990768E+00 6.5703981536E+00 3.1101990768E+00 + 8.0003981536E+00 6.5703981536E+00 3.1101990768E+00 + 0.0000000000E+00 1.0570597230E+01 7.1103981536E+00 + 4.0001990768E+00 1.0570597230E+01 7.1103981536E+00 + 8.0003981536E+00 1.0570597230E+01 7.1103981536E+00 + 0.0000000000E+00 2.5701990768E+00 7.1103981536E+00 + 4.0001990768E+00 2.5701990768E+00 7.1103981536E+00 + 8.0003981536E+00 2.5701990768E+00 7.1103981536E+00 + 0.0000000000E+00 6.5703981536E+00 7.1103981536E+00 + 4.0001990768E+00 6.5703981536E+00 7.1103981536E+00 + 8.0003981536E+00 6.5703981536E+00 7.1103981536E+00 + 0.0000000000E+00 0.0000000000E+00 2.3000000000E-01 + 4.0001990768E+00 0.0000000000E+00 2.3000000000E-01 + 8.0003981536E+00 0.0000000000E+00 2.3000000000E-01 + 0.0000000000E+00 4.0001990768E+00 2.3000000000E-01 + 4.0001990768E+00 4.0001990768E+00 2.3000000000E-01 + 8.0003981536E+00 4.0001990768E+00 2.3000000000E-01 + 0.0000000000E+00 8.0003981536E+00 2.3000000000E-01 + 4.0001990768E+00 8.0003981536E+00 2.3000000000E-01 + 8.0003981536E+00 8.0003981536E+00 2.3000000000E-01 + 0.0000000000E+00 0.0000000000E+00 4.2301990768E+00 + 4.0001990768E+00 0.0000000000E+00 4.2301990768E+00 + 8.0003981536E+00 0.0000000000E+00 4.2301990768E+00 + 0.0000000000E+00 4.0001990768E+00 4.2301990768E+00 + 4.0001990768E+00 4.0001990768E+00 4.2301990768E+00 + 8.0003981536E+00 4.0001990768E+00 4.2301990768E+00 + 0.0000000000E+00 8.0003981536E+00 4.2301990768E+00 + 4.0001990768E+00 8.0003981536E+00 4.2301990768E+00 + 8.0003981536E+00 8.0003981536E+00 4.2301990768E+00 + 0.0000000000E+00 0.0000000000E+00 8.2303981536E+00 + 4.0001990768E+00 0.0000000000E+00 8.2303981536E+00 + 8.0003981536E+00 0.0000000000E+00 8.2303981536E+00 + 0.0000000000E+00 4.0001990768E+00 8.2303981536E+00 + 4.0001990768E+00 4.0001990768E+00 8.2303981536E+00 + 8.0003981536E+00 4.0001990768E+00 8.2303981536E+00 + 0.0000000000E+00 8.0003981536E+00 8.2303981536E+00 + 4.0001990768E+00 8.0003981536E+00 8.2303981536E+00 + 8.0003981536E+00 8.0003981536E+00 8.2303981536E+00 +:V: + -1.7497159189E-03 1.3893079565E-02 8.1520012434E-03 + -9.0910896869E-04 -2.2084383371E-03 9.6406471081E-03 + 1.0644940561E-02 -7.8656945054E-03 -6.0861388376E-03 + -7.9207163063E-03 -1.8067731353E-03 -8.7773415519E-03 + 3.8153302488E-03 8.5117836507E-03 -8.6543356329E-04 + -4.9355429340E-03 7.8351320992E-03 -1.3598733144E-03 + -1.6783144638E-02 -1.0514658581E-02 4.8486140201E-03 + -8.3033897380E-04 3.2849557062E-03 7.2737517428E-03 + 7.0185254512E-03 -8.2506164554E-03 2.5789266260E-03 + -1.0176320995E-02 2.7058144842E-04 -1.2001857132E-02 + -1.2685723823E-03 1.1570163787E-03 -6.0856133062E-03 + 2.1443295527E-04 -8.2663324962E-03 8.0672798827E-03 + 8.8272160550E-03 -1.0301044655E-04 7.0324041185E-03 + 1.3335251191E-02 7.4409543667E-03 -1.1908762119E-03 + -1.4925077804E-02 1.1676508327E-02 -5.9065379323E-03 + -4.8521851931E-04 -1.5182275159E-02 -1.3491980987E-03 + -7.7675235515E-03 1.2157240868E-02 -7.5390521715E-04 + -4.3511300384E-03 9.7343820047E-04 -8.4146294512E-03 + 6.0652951275E-03 -1.1239261763E-02 3.7316153245E-03 + 8.8042286461E-03 7.0190370327E-03 -7.8243462698E-03 + -2.8972057538E-03 -1.2774731334E-02 3.6008224371E-03 + 9.3997484151E-03 -2.6987794981E-03 -5.1739790718E-03 + 3.7980061315E-04 1.4107692412E-03 -8.3630840398E-03 + -1.5278111996E-03 2.3282432987E-03 -2.5052845829E-03 + -4.5564320678E-03 6.3783826384E-03 2.7036646744E-04 + 1.6993862649E-03 -7.4154768087E-03 -9.3673893955E-03 + -6.8717676976E-03 -6.9714145914E-04 -4.8263611248E-05 + 5.7298138889E-03 -8.4343907276E-03 1.3020393366E-02 + -7.7559337187E-03 -4.2453081053E-03 9.1530892545E-03 + 6.9892771686E-03 1.2601529210E-02 4.1925362157E-03 + 1.0011599240E-03 9.6520869202E-03 6.7491038335E-03 + -5.3897964620E-03 2.9311164929E-03 -8.0591902517E-03 + 1.6452198372E-03 2.7885077751E-03 -4.1130487122E-03 + -1.1933016489E-02 -1.0460878622E-02 -3.7046666800E-03 + -8.1284616972E-03 7.5014903697E-03 -1.3176166026E-03 + 2.4448233000E-03 -4.1345239312E-03 -4.5978869942E-03 + 2.7928476998E-03 4.5170544997E-03 -1.7709988582E-03 + 7.5781965678E-03 1.1087456747E-02 3.9806967792E-03 + -5.4607157145E-03 2.1367780066E-03 -9.7966571175E-03 + -8.7496179085E-03 -7.2666434421E-03 -8.3020261743E-04 + -2.6830164757E-03 3.4836093135E-03 5.2976150334E-03 + -5.9361869769E-04 -3.6286618299E-03 -3.3168435253E-03 + 3.1307001274E-03 -7.0392503475E-03 5.0527362761E-03 + 9.1510717152E-03 4.4502461154E-03 4.9750965343E-03 + 6.8937358042E-03 -6.5652282712E-03 1.1085459501E-02 + -8.0420578830E-03 3.5359401696E-03 -9.8361745013E-04 + 4.8551352032E-04 2.9753267003E-03 -9.1673530673E-04 + 2.0270310942E-03 1.9712012560E-03 1.0873137222E-02 + 1.7385835384E-02 -1.1697559111E-03 1.1588720812E-03 + -3.2390222085E-03 2.7481415357E-03 1.8150490719E-03 + 6.6210632847E-03 2.0394759302E-03 8.0887769827E-04 + 1.4873042274E-03 -5.3687359331E-03 2.0450140394E-03 + 9.8742986358E-03 7.0346739723E-03 -1.0310810885E-02 + -6.1873515141E-03 1.2769091744E-03 -3.5134964026E-04 + 9.0568459279E-04 1.4662428241E-03 1.3531944096E-03 + -1.6273771781E-03 4.5282593246E-04 -5.3770711417E-04 + 1.5962318167E-03 -2.5595975649E-03 -4.7800765377E-03 + -1.5069128536E-03 -5.3958644885E-04 -1.9038652357E-03 + -8.2861290696E-04 -1.0237535911E-03 1.5462968589E-03 + -2.7986589800E-03 8.5411257995E-04 -1.0277610689E-03 + 1.3099055496E-03 2.5390841998E-03 1.4119754825E-03 + -5.1629516022E-03 -2.4872495881E-04 1.8168318556E-04 + 1.5686271553E-03 -1.7315169549E-03 -3.1951645016E-03 + -8.7169282444E-05 -1.7752014169E-03 3.0469040924E-03 + 2.3776364013E-03 -9.0677310016E-04 6.5609957598E-04 + -2.0837764814E-03 1.8600750942E-03 1.9028512625E-03 + -9.3911004036E-04 1.5884472915E-04 9.3569904194E-04 + -1.1231509380E-03 -3.3687916504E-03 -4.9316365787E-03 + 1.0534704285E-03 3.1890003225E-03 3.5534593916E-03 + 1.8670190976E-03 3.0549110737E-04 1.0384158810E-03 + 1.1805905298E-03 2.6990579623E-03 4.3928677239E-04 + -1.4811803700E-03 4.4163067971E-04 6.4216365566E-04 + -3.2538240392E-04 -4.1433150439E-04 5.1287630551E-03 + 3.8036493410E-03 1.6848243823E-03 -3.8109286908E-03 + 3.3098043492E-03 5.8975401027E-04 -3.3574386001E-03 + -8.4566163479E-04 -1.1440463359E-03 1.1596160676E-03 + -7.9890663935E-04 6.5893185944E-04 -1.4988691203E-03 + -2.1321266263E-03 1.2392069488E-04 2.7297865040E-03 + 1.9972988510E-03 -5.3608966585E-03 -5.3015798164E-05 + 1.8802162901E-03 -8.9084434050E-04 9.6188347631E-05 + -1.0240336962E-03 4.5627112854E-04 -6.3285647979E-04 +:F: + -4.9835567699E-09 -1.9440793420E-01 -1.0316724178E-01 + -2.8813622664E-05 -1.9468545651E-01 -1.0335995594E-01 + 2.8743886879E-05 -1.9468466483E-01 -1.0335793888E-01 + -5.6399417767E-07 -1.9328114076E-01 -1.0351016785E-01 + -2.7941640977E-05 -1.9331492801E-01 -1.0367549622E-01 + 2.8515578645E-05 -1.9331407978E-01 -1.0367173611E-01 + 1.7327966963E-07 -1.9403812572E-01 -1.0366752159E-01 + -3.9288239549E-05 -1.9420625600E-01 -1.0390272144E-01 + 3.9112767894E-05 -1.9420457164E-01 -1.0390116004E-01 + 4.9685065741E-07 -1.9401082977E-01 -1.0330496709E-01 + -1.1203130092E-05 -1.9424808995E-01 -1.0345057080E-01 + 1.0686077185E-05 -1.9424803967E-01 -1.0345278148E-01 + 2.0897627708E-07 -1.9319050456E-01 -1.0347286879E-01 + -2.6493777495E-05 -1.9303490405E-01 -1.0367700961E-01 + 2.6217288497E-05 -1.9303522988E-01 -1.0367955045E-01 + -1.9493383887E-08 -1.9363299812E-01 -1.0366673730E-01 + -4.1868532713E-05 -1.9382471389E-01 -1.0390389554E-01 + 4.1800566109E-05 -1.9382567021E-01 -1.0390508624E-01 + -6.6099508898E-07 -1.9410388108E-01 -1.0309911570E-01 + 2.4936625919E-06 -1.9434314434E-01 -1.0315852236E-01 + -1.9807239402E-06 -1.9434574792E-01 -1.0315890230E-01 + -1.8177158898E-07 -1.9350462103E-01 -1.0335438506E-01 + -1.5029853818E-05 -1.9333548661E-01 -1.0343065342E-01 + 1.5127580255E-05 -1.9333612207E-01 -1.0343137160E-01 + -2.3191883090E-07 -1.9392610863E-01 -1.0339525404E-01 + -7.4465589764E-05 -1.9400288556E-01 -1.0358675759E-01 + 7.4684008688E-05 -1.9400253855E-01 -1.0358673233E-01 + 7.9236909452E-09 1.9440442737E-01 -1.0316507965E-01 + -2.8354061410E-05 1.9468524813E-01 -1.0335829505E-01 + 2.8203257679E-05 1.9468684022E-01 -1.0335871067E-01 + -2.6171585264E-07 1.9403463350E-01 -1.0366715554E-01 + -3.9158817997E-05 1.9420410355E-01 -1.0390426197E-01 + 3.9272253078E-05 1.9420115698E-01 -1.0390075747E-01 + -1.9902994728E-07 1.9328839273E-01 -1.0351266583E-01 + -2.8573930586E-05 1.9331743566E-01 -1.0367570665E-01 + 2.8692736129E-05 1.9331551314E-01 -1.0367147972E-01 + 3.1042475603E-07 1.9401132788E-01 -1.0330671149E-01 + -1.0593128676E-05 1.9424994869E-01 -1.0345118488E-01 + 1.0175608483E-05 1.9424975491E-01 -1.0345170306E-01 + 3.0719567503E-07 1.9362903016E-01 -1.0366314247E-01 + -4.2694767537E-05 1.9382257837E-01 -1.0390263054E-01 + 4.2305013857E-05 1.9382505129E-01 -1.0390668339E-01 + 2.2720379264E-08 1.9319421457E-01 -1.0347480225E-01 + -2.6346107152E-05 1.9303539595E-01 -1.0367764791E-01 + 2.6085426980E-05 1.9303435216E-01 -1.0367894700E-01 + -4.6144668273E-07 1.9410334163E-01 -1.0309799017E-01 + 2.6774680704E-06 1.9434471547E-01 -1.0315820772E-01 + -2.3293354671E-06 1.9434468119E-01 -1.0315793000E-01 + -1.4958823256E-07 1.9392397179E-01 -1.0339671340E-01 + -7.4795965485E-05 1.9400148542E-01 -1.0358844711E-01 + 7.4814679638E-05 1.9400064149E-01 -1.0358707575E-01 + -3.9502496661E-07 1.9350742437E-01 -1.0335402370E-01 + -1.4920937786E-05 1.9333557011E-01 -1.0342940234E-01 + 1.5233308709E-05 1.9333928857E-01 -1.0343201179E-01 + -2.0366845957E-06 -1.0241094642E-06 2.1352405400E-01 + 8.2546568145E-03 4.3047346750E-06 2.1358549203E-01 + -8.2529761553E-03 1.3058430280E-05 2.1358613993E-01 + -1.1377570733E-05 7.2505123046E-03 2.1394866356E-01 + 8.2288112810E-03 7.3906952364E-03 2.1417619991E-01 + -8.2193607338E-03 7.3886705432E-03 2.1420946226E-01 + 1.0586940880E-06 -7.2511306646E-03 2.1398468201E-01 + 8.2109311476E-03 -7.3941976483E-03 2.1419352628E-01 + -8.2095950744E-03 -7.3992723876E-03 2.1419909434E-01 + 6.0188492174E-06 1.0024557430E-05 1.9823594070E-01 + 8.1226507554E-03 8.1767521279E-06 1.9860255733E-01 + -8.1272977643E-03 3.8799019432E-06 1.9859263444E-01 + 1.2904538687E-06 7.3396683148E-03 1.9883300402E-01 + 8.1205737035E-03 7.3252263197E-03 1.9909197847E-01 + -8.1222397010E-03 7.3309979019E-03 1.9906812898E-01 + -3.2595702147E-06 -7.3482726822E-03 1.9882302226E-01 + 8.1255590990E-03 -7.3336158780E-03 1.9907882646E-01 + -8.1226673542E-03 -7.3375658250E-03 1.9908221713E-01 + -5.8081841706E-06 4.8864410741E-06 2.0792055070E-01 + 8.3373638032E-03 7.3543021782E-06 2.0800987037E-01 + -8.3304354307E-03 2.7666979845E-06 2.0802473892E-01 + 1.0643682445E-05 7.2422037848E-03 2.0832626625E-01 + 8.1608085297E-03 7.2156580121E-03 2.0860410777E-01 + -8.1715131282E-03 7.2083956173E-03 2.0858584297E-01 + 2.8616637877E-06 -7.2478669801E-03 2.0836105721E-01 + 8.1631520163E-03 -7.2237579742E-03 2.0861292496E-01 + -8.1661995569E-03 -7.2116276524E-03 2.0859748578E-01 +:STRIO: + -2.2679631041E+02 -2.8987169589E+00 -9.2786845244E+00 + -2.8987169589E+00 -2.1273000527E+02 -2.2011597835E+00 + -9.2786845244E+00 -2.2011597835E+00 -2.0739662175E+02 +:STRESS: + -8.3037091250E+01 -8.5837759555E-06 2.4813797377E-05 + -8.5837759555E-06 -5.2146193693E+02 1.9417976608E-05 + 2.4813797377E-05 1.9417976608E-05 -2.4254960198E+02 +:PRESIO: 2.1564097915E+02 +:PRES: 2.8234954339E+02 +:PRESIG: 2.1833649139E+02 +:MIND: +H - H: 1.1401990768E+00 +O - O: 4.0001990768E+00 +H - O: 1.8163975336E+00 +:MDSTEP: 2 +:MDTM: 18.23 +:TWIST: 0 +:TEL: 50000 +:TIO: 50031.5857702983 +:TEN: -2.4694593834E+01 +:KEN: 2.3472682127E-01 +:KENIG: 2.3766090653E-01 +:FEN: -2.4929320656E+01 +:UEN: -2.4712869805E+01 +:TSEN: -2.1645085045E-01 +:TENX: -2.4694593825E+01 +:R: + 1.1993363664E+01 1.4869834055E+00 1.1144058597E+01 + 3.9964406284E+00 1.4204168733E+00 1.1150212414E+01 + 8.0444058667E+00 1.3970290012E+00 1.1085195726E+01 + 1.1967851900E+01 5.4222797578E+00 1.1074069570E+01 + 4.0159721110E+00 5.4649380100E+00 1.1106778100E+01 + 7.9799940076E+00 5.4621406415E+00 1.1104734027E+01 + 1.1931213406E+01 9.3864774784E+00 1.1130400776E+01 + 3.9967662500E+00 9.4435265876E+00 1.1140426081E+01 + 8.0294137927E+00 9.3958369520E+00 1.1121017033E+01 + 1.1958526923E+01 1.4306670518E+00 3.0603413041E+00 + 3.9949545983E+00 1.4343311433E+00 3.0847995297E+00 + 8.0012846737E+00 1.3953737250E+00 3.1433095286E+00 + 3.6492923932E-02 5.4293235577E+00 3.1390311634E+00 + 4.0553287749E+00 5.4605117064E+00 3.1050345180E+00 + 7.9386958932E+00 5.4780220674E+00 3.0855393189E+00 + 1.1998591270E+01 9.3671818534E+00 3.1043800175E+00 + 3.9680869702E+00 9.4802067210E+00 3.1068404880E+00 + 7.9824100817E+00 9.4339713427E+00 3.0751699992E+00 + 2.5074761488E-02 1.3830835627E+00 7.1255851959E+00 + 4.0365969729E+00 1.4585653205E+00 7.0778111254E+00 + 7.9884207025E+00 1.3767351576E+00 7.1250443410E+00 + 3.8859850427E-02 5.4185915608E+00 7.0887676515E+00 + 4.0017691897E+00 5.4355813934E+00 7.0755832760E+00 + 7.9940820075E+00 5.4393743556E+00 7.0998002218E+00 + 1.1981760314E+01 9.4563158915E+00 7.1112752285E+00 + 4.0072243997E+00 9.3992900035E+00 7.0714309764E+00 + 7.9719894960E+00 9.4270645252E+00 7.1099575223E+00 + 2.3687837531E-02 1.0536180786E+01 1.1164185203E+01 + 3.9681349157E+00 1.0553499682E+01 1.1148196787E+01 + 8.0292928509E+00 1.0623146825E+01 1.1127689179E+01 + 4.1389320098E-03 2.6105537542E+00 1.1138257662E+01 + 3.9779168269E+00 2.5827687339E+00 1.1077037589E+01 + 8.0071998097E+00 2.5821791630E+00 1.1093351488E+01 + 1.1951264501E+01 6.5276013323E+00 1.1095040699E+01 + 3.9665948333E+00 6.6018603002E+00 1.1104908712E+01 + 8.0105054556E+00 6.5537554146E+00 1.1091347634E+01 + 1.1546016665E-02 1.0589722924E+01 3.1026370732E+00 + 4.0315283575E+00 1.0616886425E+01 3.1264150366E+00 + 7.9778228286E+00 1.0579883089E+01 3.0694575623E+00 + 1.1964425109E+01 2.5406084553E+00 3.1065256244E+00 + 3.9891070188E+00 2.5850519270E+00 3.1318583067E+00 + 7.9979441508E+00 2.5556488271E+00 3.0962449426E+00 + 1.2942744330E-02 6.5417465943E+00 3.1308469401E+00 + 4.0380308027E+00 6.5892453809E+00 3.1305254946E+00 + 8.0288978649E+00 6.5437058946E+00 3.1557865713E+00 + 1.1967350258E+01 1.0585667077E+01 7.1060917787E+00 + 4.0022062626E+00 1.0583349986E+01 7.1063681385E+00 + 8.0087781731E+00 1.0579198793E+01 7.1551090913E+00 + 7.1875430788E-02 2.5658145121E+00 7.1149484293E+00 + 3.9868083401E+00 2.5820118187E+00 7.1176607089E+00 + 8.0277707126E+00 2.5790820958E+00 7.1135010614E+00 + 6.1487190134E-03 6.5486534593E+00 7.1186119612E+00 + 4.0410207487E+00 6.5999304593E+00 7.0675311087E+00 + 7.9748188281E+00 6.5761270775E+00 7.1087048832E+00 + 3.7442238908E-03 6.0616488993E-03 2.3565685528E-01 + 3.9934736947E+00 1.8720458543E-03 2.2783962670E-01 + 8.0069947770E+00 1.1990015506E+01 2.1030108908E-01 + 1.1994367442E+01 3.9979704767E+00 2.2219184782E-01 + 3.9967758883E+00 3.9959689044E+00 2.3645535841E-01 + 7.9888257047E+00 4.0037322604E+00 2.2581385918E-01 + 5.4153297464E-03 8.0108929517E+00 2.3589999928E-01 + 3.9788571317E+00 7.9993677239E+00 2.3081386316E-01 + 8.0068806682E+00 7.9932376567E+00 2.1685351269E-01 + 1.2000236862E+01 1.1993258307E+01 4.2428534810E+00 + 4.0100309322E+00 1.1996848508E+01 4.2329696742E+00 + 7.9917811541E+00 7.6898070270E-03 4.2381239140E+00 + 1.1996714821E+01 4.0008579133E+00 4.2341256443E+00 + 3.9955581959E+00 3.9862741758E+00 4.2098693490E+00 + 8.0047509651E+00 4.0133849901E+00 4.2449478940E+00 + 7.7185123990E-03 8.0016589427E+00 4.2345502869E+00 + 4.0050821810E+00 8.0115542811E+00 4.2320734799E+00 + 7.9942723705E+00 8.0022217655E+00 4.2329122017E+00 + 1.1999252053E+01 1.1998884328E+01 8.2516620863E+00 + 4.0159263284E+00 6.9652975345E-03 8.2147041991E+00 + 8.0140788984E+00 2.4381248822E-03 8.2165789937E+00 + 1.1997101152E+01 3.9954715541E+00 8.2352532064E+00 + 3.9968986782E+00 4.0029253058E+00 8.2242627450E+00 + 7.9915812550E+00 4.0007134941E+00 8.2417445827E+00 + 8.2571085847E-03 7.9782333469E+00 8.2302400300E+00 + 4.0079745410E+00 7.9967131641E+00 8.2308569342E+00 + 7.9961622649E+00 8.0022823280E+00 8.2278429582E+00 +:V: + -1.7516459018E-03 1.3655839570E-02 8.0394405935E-03 + -9.0655762105E-04 -2.4104472629E-03 9.5289564237E-03 + 1.0650822803E-02 -8.0593054701E-03 -6.2033765462E-03 + -7.9194783638E-03 -2.0386214573E-03 -8.8963603783E-03 + 3.8229763105E-03 8.2847332605E-03 -9.7707942110E-04 + -4.9409436761E-03 7.5876531431E-03 -1.4722006191E-03 + -1.6798872308E-02 -1.0716842496E-02 4.7198254675E-03 + -8.2501154870E-04 3.0516955219E-03 7.1539491471E-03 + 7.0194366161E-03 -8.4310621508E-03 2.4593174434E-03 + -1.0178835925E-02 3.4294967956E-05 -1.2120238787E-02 + -1.2685422027E-03 9.3738050274E-04 -6.2046096155E-03 + 2.1541988277E-04 -8.4627457803E-03 7.9493365963E-03 + 8.8327796922E-03 -3.3174189461E-04 6.9138145635E-03 + 1.3340214792E-02 7.2133404488E-03 -1.3070829076E-03 + -1.4943299532E-02 1.1413356831E-02 -6.0318313812E-03 + -4.8711342779E-04 -1.5357738856E-02 -1.4701075398E-03 + -7.7776521538E-03 1.1929080017E-02 -8.6938550412E-04 + -4.3508587233E-03 7.5604730219E-04 -8.5280327646E-03 + 6.0616699867E-03 -1.1431550230E-02 3.6127409631E-03 + 8.8122175098E-03 6.7876742192E-03 -7.9426649009E-03 + -2.9024651221E-03 -1.2953365952E-02 3.4783873066E-03 + 9.4059854300E-03 -2.9230173804E-03 -5.2934853912E-03 + 3.7533017826E-04 1.2014692553E-03 -8.4755848924E-03 + -1.5249497219E-03 2.1055389648E-03 -2.6202764603E-03 + -4.5555012754E-03 6.1490176559E-03 1.5950356605E-04 + 1.6993929326E-03 -7.6134016464E-03 -9.4855682861E-03 + -6.8774996028E-03 -9.1069953110E-04 -1.7100216239E-04 + 5.7427312946E-03 -8.2159014634E-03 1.2909873364E-02 + -7.7611273354E-03 -4.0114314631E-03 9.0357206307E-03 + 6.9902610043E-03 1.2771391514E-02 4.0683181674E-03 + 1.0034921869E-03 9.8660326451E-03 6.6230985228E-03 + -5.3927033403E-03 3.1417844700E-03 -8.1834118438E-03 + 1.6419208979E-03 2.9878257409E-03 -4.2271527247E-03 + -1.1937461340E-02 -1.0217670491E-02 -3.8120554053E-03 + -8.1356423201E-03 7.7132165978E-03 -1.4383310612E-03 + 2.4499956538E-03 -3.8913425173E-03 -4.7163217753E-03 + 2.7946551612E-03 4.7023883557E-03 -1.8863393003E-03 + 7.5877964174E-03 1.1294882435E-02 3.8592019069E-03 + -5.4616857059E-03 2.3538257152E-03 -9.9103488358E-03 + -8.7502300486E-03 -7.0316685538E-03 -9.3728740156E-04 + -2.6843686039E-03 3.6869220520E-03 5.1802821786E-03 + -5.9395224269E-04 -3.4110802137E-03 -3.4345831116E-03 + 3.1275613425E-03 -6.8043593071E-03 4.9363563799E-03 + 9.1504704782E-03 4.6682574117E-03 4.8593499889E-03 + 6.9114257992E-03 -6.3129909106E-03 1.0979049656E-02 + -8.0454779463E-03 3.7558090617E-03 -1.1005720733E-03 + 4.8401545372E-04 3.1723170482E-03 -1.0282279300E-03 + 2.0315882264E-03 2.1759989759E-03 1.0758204010E-02 + 1.7394444548E-02 -9.6905662695E-04 1.0424508062E-03 + -3.2466368676E-03 2.9700065955E-03 1.7019041548E-03 + 6.6268691335E-03 2.2348865874E-03 6.9258877938E-04 + 1.4827993252E-03 -5.1459867861E-03 1.9318535620E-03 + 9.8804520294E-03 7.2381790087E-03 -1.0427651965E-02 + -6.1904991230E-03 1.4937570223E-03 -4.6711509955E-04 + 9.0555897006E-04 1.4661491508E-03 1.3820434840E-03 + -1.6259985372E-03 4.5252521540E-04 -5.0708563452E-04 + 1.5946277100E-03 -2.5576589278E-03 -4.7485524797E-03 + -1.5064371584E-03 -5.3669085316E-04 -1.8718914995E-03 + -8.2747323689E-04 -1.0221930082E-03 1.5755093264E-03 + -2.7998970049E-03 8.5476558995E-04 -9.9772550710E-04 + 1.3103565458E-03 2.5355351338E-03 1.4425352352E-03 + -5.1618608571E-03 -2.4952125239E-04 2.1286887464E-04 + 1.5672268136E-03 -1.7324876037E-03 -3.1645213860E-03 + -8.6926686723E-05 -1.7746206181E-03 3.0744584181E-03 + 2.3786529815E-03 -9.0439596074E-04 6.8479779150E-04 + -2.0847718108E-03 1.8576289558E-03 1.9315509482E-03 + -9.3896434318E-04 1.5863019684E-04 9.6379448679E-04 + -1.1223484541E-03 -3.3658978306E-03 -4.9028103986E-03 + 1.0526516654E-03 3.1892616841E-03 3.5801984110E-03 + 1.8665575441E-03 3.0385953695E-04 1.0669945020E-03 + 1.1815660314E-03 2.6994863082E-03 4.6684132003E-04 + -1.4822075790E-03 4.4214885925E-04 6.7015988027E-04 + -3.2520119738E-04 -4.1472301224E-04 5.1582271983E-03 + 3.8046850454E-03 1.6848465330E-03 -3.7809262668E-03 + 3.3089412588E-03 5.8936477761E-04 -3.3257610352E-03 + -8.4621595492E-04 -1.1433950564E-03 1.1884177943E-03 + -7.9788385429E-04 6.6130009037E-04 -1.4689993662E-03 + -2.1333906089E-03 1.2482639547E-04 2.7579946601E-03 + 1.9970685944E-03 -5.3604852623E-03 -2.4141597168E-05 + 1.8811420059E-03 -8.9151001464E-04 1.2596324902E-04 + -1.0248263102E-03 4.5548852036E-04 -6.0310283708E-04 +:F: + -3.6209742333E-03 -2.2546818347E-01 -9.5874855456E-02 + 4.4605844840E-03 -1.6438406236E-01 -9.3972822126E-02 + 1.1592606263E-02 -1.5009092796E-01 -1.0556062912E-01 + 1.3268557042E-03 -2.1874751274E-01 -1.0886867864E-01 + 1.4029903692E-02 -2.0905438300E-01 -9.4735146840E-02 + -1.0165558987E-02 -2.4541681444E-01 -9.6003827564E-02 + -2.9786114415E-02 -1.6625734928E-01 -1.2456396382E-01 + 9.4108529822E-03 -2.1976930013E-01 -1.0809992319E-01 + 2.3526337554E-03 -1.2722810793E-01 -1.0827517154E-01 + -5.5888983059E-03 -2.2567240629E-01 -1.0829733533E-01 + -7.4952084274E-05 -1.9576120111E-01 -1.0859172212E-01 + 1.7660070461E-03 -1.5554942153E-01 -1.0515976691E-01 + 1.0854941757E-02 -2.1311397137E-01 -1.0640165533E-01 + 1.0312471685E-02 -2.1045337172E-01 -1.0287085426E-01 + -3.4037616517E-02 -2.7311140583E-01 -1.1952855219E-01 + -3.4193435126E-03 -1.1971389783E-01 -1.1125200365E-01 + -1.8805229203E-02 -2.1011546411E-01 -1.0130551392E-01 + -3.9245097816E-05 -1.9221611732E-01 -9.8459025738E-02 + -5.7704024851E-03 -1.4869424976E-01 -1.0764496567E-01 + 1.5158027356E-02 -2.1585073701E-01 -1.0787158027E-01 + -9.6593714607E-03 -1.2436837154E-01 -1.1392454340E-01 + 1.2114523588E-02 -2.0510396853E-01 -1.0949339529E-01 + -7.8839100163E-03 -1.7828632100E-01 -9.7324748651E-02 + 4.8993592956E-03 -2.0199459857E-01 -1.0110343681E-01 + 1.1515906911E-03 -2.1278963079E-01 -9.3499497330E-02 + 2.7353637003E-04 -1.5838578987E-01 -1.0736512785E-01 + -1.1013289010E-02 -1.8541509557E-01 -1.1443770816E-01 + 2.3576308916E-02 1.9276637732E-01 -9.1715870259E-02 + -1.0051506483E-02 2.2027951002E-01 -1.0411385945E-01 + 2.4894052421E-03 1.0842603362E-01 -1.1682652108E-01 + 4.2533354940E-03 1.8705818043E-01 -1.1941110501E-01 + -5.7181087623E-03 1.8032601174E-01 -1.1763707831E-01 + -5.7178819341E-03 1.6015234778E-01 -9.9234079018E-02 + -9.2098423504E-03 2.3756699597E-01 -8.7648887886E-02 + -1.3621826406E-02 1.8359597232E-01 -1.1089320964E-01 + 9.4282560493E-03 2.3818941302E-01 -1.0720946908E-01 + 3.5179605364E-03 1.3569279788E-01 -1.0176634959E-01 + 1.7897614421E-02 1.7541953521E-01 -1.1192023876E-01 + -2.3347857614E-03 1.9152509164E-01 -9.9576961895E-02 + -2.0516194770E-03 2.2295365974E-01 -8.6641834617E-02 + -2.6546724202E-03 1.6770337826E-01 -1.0393075849E-01 + -7.0017823528E-04 1.9226297140E-01 -1.0559826191E-01 + -5.2304917634E-03 2.2326458998E-01 -1.0269283608E-01 + -3.3420265408E-05 1.9470594325E-01 -1.0137353020E-01 + 3.2155961744E-02 2.5428875259E-01 -8.4114354241E-02 + -6.9605792636E-03 1.9683689206E-01 -1.0475557441E-01 + -2.6101858650E-03 1.5589485010E-01 -9.4985898688E-02 + 8.3204373062E-03 1.6965240448E-01 -9.9798727710E-02 + 1.7207968751E-02 1.6244705820E-01 -1.0327342565E-01 + -1.3807892202E-02 2.0039772419E-01 -9.7189640615E-02 + 1.0967514555E-02 1.5332983112E-01 -1.0288652059E-01 + -7.8377512756E-03 2.0156791622E-01 -9.7426367515E-02 + 1.2033009945E-02 1.6892319595E-01 -1.0525008407E-01 + -6.2879771699E-03 1.9198581300E-01 -1.0223959521E-01 + -9.7789647401E-04 -3.7502541193E-05 1.9472894329E-01 + 9.7741090822E-03 -3.8512031352E-03 2.1802176679E-01 + -1.2984434446E-02 2.5101550879E-02 2.2704390927E-01 + 5.4047499762E-03 3.3134935772E-02 2.3554368374E-01 + 7.1270722114E-03 1.3733604568E-02 1.9937337787E-01 + -1.1698862685E-02 2.5729922010E-03 2.0870144091E-01 + 7.5090330142E-03 -4.0605043815E-02 2.1845792128E-01 + 2.6612684317E-03 -4.0594127159E-03 2.2600448719E-01 + -1.0176792508E-02 -7.8122532708E-03 2.1538769355E-01 + 3.3407872225E-03 6.6315871967E-03 1.9323008677E-01 + 8.3024528569E-03 3.2740349281E-02 2.0691169261E-01 + -7.7407702344E-03 -3.2891687020E-02 2.0803349657E-01 + 1.2326456285E-03 -1.0227762440E-02 1.9842067968E-01 + 2.2197411978E-03 3.0559092100E-02 2.0333759807E-01 + -2.5087634703E-03 -8.5215184442E-04 1.8133702056E-01 + -4.8754102704E-03 -1.5406292796E-02 2.0533831170E-01 + 6.6722810759E-03 1.5739867845E-02 1.9010819120E-01 + -7.6678486374E-03 1.5035735100E-02 1.9651454345E-01 + 2.2779154225E-03 -5.8917902398E-03 2.1231555620E-01 + 9.6056111839E-03 1.7797268252E-03 2.1199766825E-01 + -9.5133397851E-04 -4.9788085152E-03 2.3601640545E-01 + -8.5723680677E-03 9.4628676493E-04 1.9908922628E-01 + 5.5717924390E-03 2.6777444725E-02 2.1155489609E-01 + -1.1529643495E-02 5.6797523296E-03 1.9182838309E-01 + -1.5038458582E-03 8.3610200015E-03 1.9901579266E-01 + 6.5444957815E-03 -2.9487464239E-03 2.1160364643E-01 + -3.9140280657E-03 -3.4318772698E-03 2.1068107221E-01 +:STRIO: + -2.2702063072E+02 -3.3601249534E+00 -9.3200911117E+00 + -3.3601249534E+00 -2.1287946462E+02 -2.8889757630E+00 + -9.3200911117E+00 -2.8889757630E+00 -2.0743151328E+02 +:STRESS: + -8.3464137512E+01 -4.6541341907E-01 -3.4287368842E-02 + -4.6541341907E-01 -5.1969404391E+02 -2.7006033997E+00 + -3.4287368842E-02 -2.7006033997E+00 -2.4307484813E+02 +:PRESIO: 2.1577720287E+02 +:PRES: 2.8207767652E+02 +:PRESIG: 2.1847441791E+02 +:MIND: +H - H: 1.0717989977E+00 +O - O: 3.9734260042E+00 +H - O: 1.7552203780E+00 +:MDSTEP: 3 +:MDTM: 18.31 +:TWIST: 0 +:TEL: 50000 +:TIO: 50005.2978667551 +:TEN: -2.4694593174E+01 +:KEN: 2.3460348966E-01 +:KENIG: 2.3753603328E-01 +:FEN: -2.4929196664E+01 +:UEN: -2.4712986978E+01 +:TSEN: -2.1620968602E-01 +:TENX: -2.4694476727E+01 +:R: + 1.1986114141E+01 1.5429102324E+00 1.1177069533E+01 + 3.9927034094E+00 1.4100697600E+00 1.1189385259E+01 + 8.0884620819E+00 1.3633634487E+00 1.1059306009E+01 + 1.1935116808E+01 5.4133431946E+00 1.1037039679E+01 + 4.0318084950E+00 5.4986995269E+00 1.1102518469E+01 + 7.9595450742E+00 5.4929358771E+00 1.1098424671E+01 + 1.1861699540E+01 9.3417883563E+00 1.1149622044E+01 + 3.9933776547E+00 9.4556304104E+00 1.1169748047E+01 + 8.0584367835E+00 9.3606878160E+00 1.1130931542E+01 + 1.1916435819E+01 1.4302835602E+00 3.0099856135E+00 + 3.9897104214E+00 1.4377505195E+00 3.0588976603E+00 + 8.0021793043E+00 1.3600276934E+00 3.1759263752E+00 + 7.3031848571E-02 5.4274561437E+00 3.1673643946E+00 + 4.1104996368E+00 5.4898409569E+00 3.0993917563E+00 + 7.8768428486E+00 5.5245678459E+00 3.0603262382E+00 + 1.1996569643E+01 9.3034161504E+00 3.0980438239E+00 + 3.9358913125E+00 9.5290310637E+00 3.1030107587E+00 + 7.9644240586E+00 9.4366493603E+00 3.0396869595E+00 + 5.0119552392E-02 1.3354808028E+00 7.1402692882E+00 + 4.0730609116E+00 1.4861223548E+00 7.0447260186E+00 + 7.9763997747E+00 1.3228980124E+00 7.1391584152E+00 + 7.7771271051E-02 5.4060307662E+00 7.0666301624E+00 + 4.0033024098E+00 5.4401331546E+00 7.0403196897E+00 + 7.9877894504E+00 5.4476082513E+00 7.0887329881E+00 + 1.1962931095E+01 9.4812399205E+00 7.1117169729E+00 + 4.0142501243E+00 9.3674484576E+00 7.0319688696E+00 + 7.9435330978E+00 9.4228682397E+00 7.1089842607E+00 + 4.7482479684E-02 1.0502665900E+01 1.1217339609E+01 + 3.9360279443E+00 1.0537429613E+01 1.1185307050E+01 + 8.0581955516E+00 1.0676194603E+01 1.1144235202E+01 + 8.2971490282E-03 2.6517741446E+00 1.1165358828E+01 + 3.9556107244E+00 2.5961762137E+00 1.1042934534E+01 + 8.0139740065E+00 2.5949032407E+00 1.1075645971E+01 + 1.1901895021E+01 6.4859156475E+00 1.1079078109E+01 + 3.9329313515E+00 6.6341731470E+00 1.1098704714E+01 + 8.0206553906E+00 6.5382234648E+00 1.1071601387E+01 + 2.3106976473E-02 1.0609477869E+01 3.0946023053E+00 + 4.0629370617E+00 1.0663986421E+01 3.1421080182E+00 + 7.9552394360E+00 1.0590059308E+01 3.0282575906E+00 + 1.1928247925E+01 2.5120593098E+00 3.1024493271E+00 + 3.9780039799E+00 2.6006835610E+00 3.1530310727E+00 + 7.9954871933E+00 2.5419953287E+00 3.0818010003E+00 + 2.5859536219E-02 6.5141378419E+00 3.1510142272E+00 + 4.0758576800E+00 6.6089965881E+00 3.1503775172E+00 + 8.0575437204E+00 6.5182006108E+00 3.2009768749E+00 + 1.1934075009E+01 1.0601651291E+01 7.1012983214E+00 + 4.0042010495E+00 1.0596826819E+01 7.1018964826E+00 + 8.0171958830E+00 1.0588588988E+01 7.1993499393E+00 + 1.4382204521E-01 2.5621866504E+00 7.1190174232E+00 + 3.9733549914E+00 2.5947559071E+00 7.1244699646E+00 + 8.0551909278E+00 2.5886777329E+00 7.1161246678E+00 + 1.2260192097E-02 6.5278497214E+00 7.1263712494E+00 + 4.0818933680E+00 6.6302454057E+00 7.0241794630E+00 + 7.9492134065E+00 6.5827489469E+00 7.1065359176E+00 + 7.4874102919E-03 1.2122523882E-02 2.4142711513E-01 + 3.9867548743E+00 3.7416027748E-03 2.2580727669E-01 + 8.0135829735E+00 1.1979449804E+01 1.9073766383E-01 + 1.1988141594E+01 3.9957615694E+00 2.1452268693E-01 + 3.9933573008E+00 3.9917473042E+00 2.4302674385E-01 + 7.9772478361E+00 4.0072665135E+00 2.2175053146E-01 + 1.0834387833E-02 8.0213626545E+00 2.4192727754E-01 + 3.9575193934E+00 7.9983350433E+00 2.3176005832E-01 + 8.0133564153E+00 7.9860734702E+00 2.0383486799E-01 + 1.1999878497E+01 1.1985924180E+01 4.2556195434E+00 + 4.0198664330E+00 1.1993119436E+01 4.2358611730E+00 + 7.9831606876E+00 1.5359386437E-02 4.2461696706E+00 + 1.1992833615E+01 4.0015106748E+00 4.2381679943E+00 + 3.9909191915E+00 3.9723689090E+00 4.1896612938E+00 + 8.0091017667E+00 4.0265687684E+00 4.2598011406E+00 + 1.5433210457E-02 8.0029105477E+00 4.2390212804E+00 + 4.0099685893E+00 8.0227182478E+00 4.2340590491E+00 + 7.9881428542E+00 8.0040539618E+00 4.2357401428E+00 + 1.1997908378E+01 1.1997168187E+01 8.2730477929E+00 + 4.0316572578E+00 1.3930773907E-02 8.1991364167E+00 + 8.0277573888E+00 4.8730298605E-03 8.2028998479E+00 + 1.1993600484E+01 3.9907451724E+00 8.2402243183E+00 + 3.9936019539E+00 4.0056668876E+00 8.2182520633E+00 + 7.9827586941E+00 4.0012311757E+00 8.2532020110E+00 + 1.6512311668E-02 7.9560761891E+00 8.2301985442E+00 + 4.0157528756E+00 7.9930269039E+00 8.2314396523E+00 + 7.9919246082E+00 8.0041642578E+00 8.2254115337E+00 +:V: + -1.7575243900E-03 1.3382056790E-02 7.9340138240E-03 + -8.9927083654E-04 -2.5745050366E-03 9.4240132050E-03 + 1.0667001033E-02 -8.2037809956E-03 -6.3219557893E-03 + -7.9150225892E-03 -2.2988152888E-03 -9.0209551281E-03 + 3.8457988577E-03 8.0420135367E-03 -1.0795497572E-03 + -4.9592138700E-03 7.2786145313E-03 -1.5754622922E-03 + -1.6845184775E-02 -1.0880146526E-02 4.5662425813E-03 + -8.0775068735E-04 2.7894717900E-03 7.0282633025E-03 + 7.0221750510E-03 -8.5423879693E-03 2.3337435234E-03 + -1.0186118153E-02 -2.3533172648E-04 -1.2244351701E-02 + -1.2683935747E-03 7.1809431561E-04 -6.3281969579E-03 + 2.1848561954E-04 -8.6119875106E-03 7.8254151911E-03 + 8.8502866935E-03 -5.8270234550E-04 6.7913374779E-03 + 1.3354763540E-02 6.9662507849E-03 -1.4229638534E-03 + -1.5005044285E-02 1.1065816548E-02 -6.1812833819E-03 + -4.9223950477E-04 -1.5454900635E-02 -1.6015535433E-03 + -7.8075926610E-03 1.1683704992E-02 -9.8244102570E-04 + -4.3501000228E-03 5.4136125481E-04 -8.6344076378E-03 + 6.0526547492E-03 -1.1572073580E-02 3.4869950115E-03 + 8.8366151703E-03 6.5351525393E-03 -8.0660557974E-03 + -2.9171684200E-03 -1.3053255763E-02 3.3399395356E-03 + 9.4246305188E-03 -3.1579829682E-03 -5.4192981741E-03 + 3.6293412449E-04 1.0095510405E-03 -8.5804378148E-03 + -1.5163854225E-03 1.8742594951E-03 -2.7325307765E-03 + -4.5523018103E-03 5.8991009404E-03 5.9022252087E-05 + 1.6993730012E-03 -7.7716149041E-03 -9.6052567342E-03 + -6.8943124434E-03 -1.1123169990E-03 -3.0519924419E-04 + 5.7794564299E-03 -8.0035690957E-03 1.2810092674E-02 + -7.7777219404E-03 -3.7485494564E-03 8.9167140145E-03 + 6.9936210019E-03 1.2846237232E-02 3.9239952365E-03 + 1.0109737281E-03 1.0067231651E-02 6.4757723093E-03 + -5.4006693210E-03 3.3344673443E-03 -8.3196595183E-03 + 1.6332292368E-03 3.1503212106E-03 -4.3357255797E-03 + -1.1950776867E-02 -9.9247884112E-03 -3.9018109557E-03 + -8.1570365736E-03 7.9109359704E-03 -1.5670097902E-03 + 2.4674460219E-03 -3.5950781687E-03 -4.8392402821E-03 + 2.7993727391E-03 4.8290719172E-03 -1.9998964409E-03 + 7.6169139830E-03 1.1475701310E-02 3.7257821117E-03 + -5.4644021042E-03 2.5663177912E-03 -1.0018392146E-02 + -8.7515622486E-03 -6.7640208497E-03 -1.0239539585E-03 + -2.6882692724E-03 3.8566498255E-03 5.0602888023E-03 + -5.9493788555E-04 -3.1965044995E-03 -3.5534558296E-03 + 3.1173868137E-03 -6.5349996857E-03 4.8196820501E-03 + 9.1486749772E-03 4.8862102072E-03 4.7455946709E-03 + 6.9721982844E-03 -5.9966237871E-03 1.0899842227E-02 + -8.0557635517E-03 3.9773225662E-03 -1.2192709649E-03 + 4.7969512253E-04 3.3267909824E-03 -1.1320035692E-03 + 2.0446582391E-03 2.3493997747E-03 1.0644659796E-02 + 1.7418107423E-02 -8.0162620751E-04 9.2699852355E-04 + -3.2698686093E-03 3.1951081486E-03 1.5959732856E-03 + 6.6422812749E-03 2.3887627680E-03 5.7754868525E-04 + 1.4690930526E-03 -4.9155737787E-03 1.8251925180E-03 + 9.8977865477E-03 7.4131838495E-03 -1.0544443385E-02 + -6.1999656357E-03 1.7076963389E-03 -5.8150872300E-04 + 9.0516691132E-04 1.4658474835E-03 1.4079907530E-03 + -1.6242057103E-03 4.5147152671E-04 -4.7571034978E-04 + 1.5920685107E-03 -2.5513247280E-03 -4.7140845756E-03 + -1.5050444706E-03 -5.2966393750E-04 -1.8363382394E-03 + -8.2637240660E-04 -1.0197827030E-03 1.6024438601E-03 + -2.8010586865E-03 8.5459997755E-04 -9.6830209205E-04 + 1.3118000853E-03 2.5270580291E-03 1.4737904809E-03 + -5.1609210575E-03 -2.4986852789E-04 2.4566220923E-04 + 1.5653747379E-03 -1.7333789791E-03 -3.1332135746E-03 + -8.6244972211E-05 -1.7729825021E-03 3.1010674189E-03 + 2.3791951482E-03 -8.9711790394E-04 7.1482531641E-04 + -2.0853775410E-03 1.8501492898E-03 1.9616579100E-03 + -9.3859250781E-04 1.5591730691E-04 9.9171626421E-04 + -1.1221761430E-03 -3.3591168579E-03 -4.8719769427E-03 + 1.0524157923E-03 3.1877201494E-03 3.6042298400E-03 + 1.8652187542E-03 3.0088420677E-04 1.0966452729E-03 + 1.1820709474E-03 2.7028502631E-03 4.9311967340E-04 + -1.4829304202E-03 4.4559932414E-04 6.9767331342E-04 + -3.2469421810E-04 -4.1597423672E-04 5.1882692081E-03 + 3.8050541459E-03 1.6849025085E-03 -3.7501102852E-03 + 3.3088453162E-03 5.8792241066E-04 -3.2895533025E-03 + -8.4782476836E-04 -1.1435855648E-03 1.2156541439E-03 + -7.9709715754E-04 6.6627119305E-04 -1.4385551672E-03 + -2.1347490322E-03 1.2545454249E-04 2.7835557616E-03 + 1.9963742002E-03 -5.3565907464E-03 3.5113377107E-06 + 1.8815187052E-03 -8.9148629855E-04 1.5604675980E-04 + -1.0248572123E-03 4.5520087001E-04 -5.7299680171E-04 +:F: + -7.4329985362E-03 -2.5611846648E-01 -8.8601346511E-02 + 8.1673992350E-03 -1.2789228718E-01 -8.9124551614E-02 + 2.0863814975E-02 -1.0937062050E-01 -1.0725059120E-01 + 3.8245675608E-03 -2.4417684811E-01 -1.1556844278E-01 + 2.7846685382E-02 -2.1922582247E-01 -8.7635954450E-02 + -2.4014319843E-02 -3.0091670681E-01 -8.7945815708E-02 + -5.8346958040E-02 -1.2757896194E-01 -1.4661615151E-01 + 2.0963715185E-02 -2.4498449406E-01 -1.1267389088E-01 + 4.9617488096E-03 -7.3475462644E-02 -1.1393824106E-01 + -1.0899787329E-02 -2.5328521113E-01 -1.1640897610E-01 + -1.0374284554E-04 -1.9345548045E-01 -1.1311640395E-01 + 3.7552028975E-03 -1.1251969711E-01 -1.1220207642E-01 + 2.3327436469E-02 -2.3281235043E-01 -1.0875586973E-01 + 2.0187905366E-02 -2.2596358743E-01 -1.0343826024E-01 + -8.0862046334E-02 -3.4028198941E-01 -1.4806570675E-01 + -5.8567117531E-03 -5.8245830038E-02 -1.2276404751E-01 + -3.7096008054E-02 -2.2160979069E-01 -9.9831711369E-02 + -1.3143292141E-04 -1.8889208052E-01 -9.3483441519E-02 + -8.1289045161E-03 -1.0492349668E-01 -1.1447150278E-01 + 3.1257862516E-02 -2.3036430781E-01 -1.1409415596E-01 + -1.7472783118E-02 -5.7598356164E-02 -1.3080254907E-01 + 2.4289621702E-02 -2.1331315161E-01 -1.1585006067E-01 + -1.4005667201E-02 -1.6222124807E-01 -9.1895794227E-02 + 9.7822059664E-03 -2.0811947390E-01 -9.9221572980E-02 + 2.9421283128E-03 -2.2902080029E-01 -8.4941603520E-02 + 2.8414402560E-04 -1.2532408655E-01 -1.0856198643E-01 + -2.1253578627E-02 -1.7305954211E-01 -1.2401201996E-01 + 4.3667074546E-02 1.8155721844E-01 -8.1030758794E-02 + -2.2136069063E-02 2.4530870786E-01 -1.0413811907E-01 + 5.9189497403E-03 2.8988418481E-02 -1.3813142279E-01 + 9.3872235397E-03 1.7379849910E-01 -1.3999030604E-01 + -1.0314848910E-02 1.6305570450E-01 -1.2725168430E-01 + -9.1491079767E-03 1.2955020222E-01 -9.5111917233E-02 + -1.8610258623E-02 2.7914790381E-01 -7.3124850114E-02 + -2.7222634256E-02 1.7032809454E-01 -1.1819591683E-01 + 2.2425930598E-02 2.8674169314E-01 -1.1279111414E-01 + 5.8377604323E-03 9.0991231920E-02 -1.0061687670E-01 + 3.6475475472E-02 1.4973219026E-01 -1.2374216526E-01 + -4.3967966436E-03 1.8677104063E-01 -9.5811773070E-02 + -3.3687485020E-03 2.5004636577E-01 -6.7641268977E-02 + -5.2113863883E-03 1.3509074716E-01 -1.0741966349E-01 + -1.2580239618E-03 1.8772262399E-01 -1.0676798534E-01 + -1.1752202634E-02 2.5285584624E-01 -1.0284670348E-01 + 3.7368899572E-05 1.9409844187E-01 -9.9007500812E-02 + 7.8213429338E-02 3.0550812158E-01 -5.2759429654E-02 + -1.4118817108E-02 1.9797435508E-01 -1.0648731631E-01 + -4.8956051266E-03 1.1962249097E-01 -8.9721816758E-02 + 1.5606385325E-02 1.3913923624E-01 -9.8148596995E-02 + 3.0897826356E-02 1.3464107371E-01 -1.0145421839E-01 + -2.8594455122E-02 2.0051315103E-01 -9.0393848858E-02 + 1.8723656536E-02 1.2079848729E-01 -1.0123100615E-01 + -1.5992815633E-02 2.0594584305E-01 -9.1373965000E-02 + 2.2208603489E-02 1.4448459065E-01 -1.0585948640E-01 + -1.2688981971E-02 1.8858105940E-01 -1.0113426558E-01 + -2.0440459211E-03 -1.5475057873E-04 1.7525247101E-01 + 1.1017199243E-02 -9.7631682618E-03 2.2331873965E-01 + -1.8708362236E-02 5.7191589316E-02 2.4617870604E-01 + 1.0071537854E-02 6.4536147909E-02 2.6096981280E-01 + 6.1130445258E-03 1.7445086737E-02 1.8507598644E-01 + -1.2456257627E-02 -2.5402970437E-03 2.0373540857E-01 + 1.6493955460E-02 -7.1988624793E-02 2.2659369379E-01 + -3.7099100263E-03 -1.5328572364E-03 2.3734251844E-01 + -1.1613528818E-02 -9.5692681087E-03 2.1763335350E-01 + 6.0381060185E-03 1.1564517307E-02 1.9078118333E-01 + 5.9426693220E-03 6.7455260157E-02 2.1871446785E-01 + -6.5865770544E-03 -6.7506204141E-02 2.2217004851E-01 + 1.4113074346E-03 -2.7614887040E-02 1.9826410280E-01 + -2.8997401622E-03 5.5797884879E-02 2.1817054140E-01 + 2.0985969360E-03 -1.2059195304E-02 1.6770342349E-01 + -8.8419298206E-03 -2.5737106529E-02 2.1603093706E-01 + 3.7284503748E-03 3.9213837438E-02 1.8200800324E-01 + -6.6415737673E-03 3.4880627276E-02 1.9359391140E-01 + 3.9746565464E-03 -1.2914378461E-02 2.2591688262E-01 + 6.1507687264E-03 3.6811318301E-03 2.1237413324E-01 + 8.7709759057E-03 -1.3740955625E-02 2.6570193179E-01 + -1.6476094874E-02 -6.8044926460E-03 1.8854600426E-01 + 3.3175209503E-03 4.5204668799E-02 2.1398001828E-01 + -1.3553976110E-02 3.5302855657E-03 1.7651830944E-01 + -2.7584078067E-03 3.1734595089E-02 1.9113637281E-01 + 3.9863940294E-03 8.1184062285E-04 2.1326326736E-01 + 6.3678926181E-04 6.3552451973E-04 2.1248247230E-01 +:STRIO: + -2.2769699194E+02 -3.7949767113E+00 -9.4551887836E+00 + -3.7949767113E+00 -2.1175923216E+02 -3.6305270100E+00 + -9.4551887836E+00 -3.6305270100E+00 -2.0753525957E+02 +:STRESS: + -8.4598602333E+01 -8.7051448359E-01 -1.4702323794E-01 + -8.7051448359E-01 -5.1749376337E+02 -5.4224548243E+00 + -1.4702323794E-01 -5.4224548243E+00 -2.4464569729E+02 +:PRESIO: 2.1566382789E+02 +:PRES: 2.8224602100E+02 +:PRESIG: 2.1835962574E+02 +:MIND: +H - H: 1.0196771440E+00 +O - O: 3.9466828777E+00 +H - O: 1.6945127013E+00 +:MDSTEP: 4 +:MDTM: 6.70 +:TWIST: 0 +:TEL: 50000 +:TIO: 49946.600613772 +:TEN: -2.4694663389E+01 +:KEN: 2.3432810723E-01 +:KENIG: 2.3725720857E-01 +:FEN: -2.4928991496E+01 +:UEN: -2.4713069210E+01 +:TSEN: -2.1592228645E-01 +:TENX: -2.4694411052E+01 +:R: + 1.1978831970E+01 1.5976299267E+00 1.1209659202E+01 + 3.9890052101E+00 1.3991301585E+00 1.1228132744E+01 + 8.1326035611E+00 1.3291978866E+00 1.1032924059E+01 + 1.1902408319E+01 5.4032725216E+00 1.0999481836E+01 + 4.0477702322E+00 5.5314315868E+00 1.1097852086E+01 + 7.9389898652E+00 5.5223222257E+00 1.1091707672E+01 + 1.1791932791E+01 9.2965174385E+00 1.1168155724E+01 + 3.9900875454E+00 9.4665907066E+00 1.1198537692E+01 + 8.0874750648E+00 9.3252061420E+00 1.1140313065E+01 + 1.1874305300E+01 1.4287212644E+00 2.9591016411E+00 + 3.9844671718E+00 1.4402685443E+00 3.0324762591E+00 + 8.0030911729E+00 1.3241674468E+00 3.2080122108E+00 + 1.0966952520E-01 5.4245056147E+00 3.1951838070E+00 + 4.1657496280E+00 5.5181105813E+00 3.0932690620E+00 + 7.8146300657E+00 5.5695172781E+00 3.0344307701E+00 + 1.1994521299E+01 9.2393964900E+00 3.0911379329E+00 + 3.9035316496E+00 9.5768108030E+00 3.0987173958E+00 + 7.9464422599E+00 9.4384474662E+00 3.0037783452E+00 + 7.5119773421E-02 1.2874024798E+00 7.1544166284E+00 + 4.1096605343E+00 1.5125997567E+00 7.0111187606E+00 + 7.9643007528E+00 1.2688072537E+00 7.1526598784E+00 + 1.1678528419E-01 5.3924804903E+00 7.0439594057E+00 + 4.0047700287E+00 5.4439286387E+00 7.0046378594E+00 + 7.9815441163E+00 5.4548712480E+00 7.0772069068E+00 + 1.1944120632E+01 9.5050912783E+00 7.1117632407E+00 + 4.0212752824E+00 9.3350321568E+00 6.9920120755E+00 + 7.9149854271E+00 9.4178675828E+00 7.1074340511E+00 + 7.1473970721E-02 1.0470005078E+01 1.1270102568E+01 + 3.9038265744E+00 1.0522505646E+01 1.1221922628E+01 + 8.0871180303E+00 1.0729363043E+01 1.1160133849E+01 + 1.2497940475E-02 2.6937923906E+00 1.1191801127E+01 + 3.9332626095E+00 2.6103390257E+00 1.1008248359E+01 + 8.0207037977E+00 2.6082268840E+00 1.1057502518E+01 + 1.1852452195E+01 6.4455404557E+00 1.1062779454E+01 + 3.8991502145E+00 6.6672700916E+00 1.1091952245E+01 + 8.0309069771E+00 6.5240303208E+00 1.1051335466E+01 + 3.4691999368E-02 1.0629651017E+01 3.0861013801E+00 + 4.0945070944E+00 1.0711770675E+01 3.1572208264E+00 + 7.9326416511E+00 1.0601102110E+01 2.9866227443E+00 + 1.1892064789E+01 2.4846816730E+00 3.0980592919E+00 + 3.9668796701E+00 2.6169397671E+00 3.1736981645E+00 + 7.9930250410E+00 2.5292192500E+00 3.0668639938E+00 + 3.8718154750E-02 6.4877134220E+00 3.1706973951E+00 + 4.1136745602E+00 6.6296459090E+00 3.1697633748E+00 + 8.0865459153E+00 6.4941241620E+00 3.2459094606E+00 + 1.1900742992E+01 1.0618552672E+01 7.0960105114E+00 + 4.0061725136E+00 1.0610856807E+01 7.0970084220E+00 + 8.0256839690E+00 1.0598624276E+01 7.2431220622E+00 + 2.1589312715E-01 2.5591864465E+00 7.1226131077E+00 + 3.9597721683E+00 2.6084298504E+00 7.1308566543E+00 + 8.0826909186E+00 2.5988330424E+00 7.1182763926E+00 + 1.8295583884E-02 6.5080101452E+00 7.1337031543E+00 + 4.1228583665E+00 6.6612246995E+00 6.9803467546E+00 + 7.9235558093E+00 6.5902467799E+00 7.1038968093E+00 + 1.1228392533E-02 1.8181678514E-02 2.4729850956E-01 + 3.9800443158E+00 5.6049364416E-03 2.2390632287E-01 + 8.0201584367E+00 1.1968920453E+01 1.7132374300E-01 + 1.1981923321E+01 3.9935910698E+00 2.0700849887E-01 + 3.9899432143E+00 3.9875370609E+00 2.4970480439E-01 + 7.9656657821E+00 4.0107983278E+00 2.1780767152E-01 + 1.6261653160E-02 8.0317873616E+00 2.4808570378E-01 + 3.9361852188E+00 7.9973017423E+00 2.3284506578E-01 + 8.0198236165E+00 7.9789056032E+00 1.9094724227E-01 + 1.1999523765E+01 1.1978598801E+01 4.2684939582E+00 + 4.0297027712E+00 1.1989430891E+01 4.2388800463E+00 + 7.9745386798E+00 2.2987349531E-02 4.2543434404E+00 + 1.1988954280E+01 4.0021470804E+00 4.2423254268E+00 + 3.9862797354E+00 3.9585000750E+00 4.1695865054E+00 + 8.0134526280E+00 4.0397419359E+00 4.2747486563E+00 + 2.3140653373E-02 8.0041467360E+00 4.2436176513E+00 + 4.0148558683E+00 8.0339021894E+00 4.2361507288E+00 + 7.9820110945E+00 8.0059061031E+00 4.2386807563E+00 + 1.1996567392E+01 1.1995444939E+01 8.2945601212E+00 + 4.0473875612E+00 2.0896534262E-02 8.1836972572E+00 + 8.0414373403E+00 7.2992288566E-03 8.1893800635E+00 + 1.1990091104E+01 3.9860160746E+00 8.2453045688E+00 + 3.9903080600E+00 4.0084342190E+00 8.2123683757E+00 + 7.9739305637E+00 4.0017507867E+00 8.2647597863E+00 + 2.4763678811E-02 7.9339435833E+00 8.2302690627E+00 + 4.0235314544E+00 7.9893421106E+00 8.2321471717E+00 + 7.9876884640E+00 8.0060460539E+00 8.2231052633E+00 +:V: + -1.7679959561E-03 1.3074794152E-02 7.8366250091E-03 + -8.8831015834E-04 -2.6954866209E-03 9.3221897661E-03 + 1.0692771154E-02 -8.3049157362E-03 -6.4421800231E-03 + -7.9071563768E-03 -2.5870356502E-03 -9.1540185544E-03 + 3.8837361487E-03 7.7913198499E-03 -1.1746934176E-03 + -4.9956261735E-03 6.9065941517E-03 -1.6690601526E-03 + -1.6922988216E-02 -1.0996923010E-02 4.3879409985E-03 + -7.7629893950E-04 2.4994539874E-03 6.8975336504E-03 + 7.0281998911E-03 -8.5977763390E-03 2.2006553214E-03 + -1.0199610318E-02 -5.3264610171E-04 -1.2379041313E-02 + -1.2683675567E-03 5.0342323323E-04 -6.4564812313E-03 + 2.2401788812E-04 -8.7107538303E-03 7.6909719434E-03 + 8.8830650930E-03 -8.5456178394E-04 6.6667890392E-03 + 1.3380425406E-02 6.7038726266E-03 -1.5399603322E-03 + -1.5124798962E-02 1.0658717253E-02 -6.3671841921E-03 + -4.9994740751E-04 -1.5489154861E-02 -1.7474855751E-03 + -7.8575125078E-03 1.1429704876E-02 -1.0942543029E-03 + -4.3495700327E-03 3.3171555058E-04 -8.7354572004E-03 + 6.0425887982E-03 -1.1665278535E-02 3.3529910157E-03 + 8.8791981033E-03 6.2703374424E-03 -8.1966954063E-03 + -2.9406729850E-03 -1.3078664666E-02 3.1788082031E-03 + 9.4570591429E-03 -3.3999935343E-03 -5.5520835615E-03 + 3.4468624866E-04 8.3632234815E-04 -8.6795517428E-03 + -1.5024735706E-03 1.6376167599E-03 -2.8428497597E-03 + -4.5470077084E-03 5.6326881094E-03 -3.2436636647E-05 + 1.6992052141E-03 -7.8948762681E-03 -9.7253530960E-03 + -6.9221470651E-03 -1.2983691472E-03 -4.4931769253E-04 + 5.8362942480E-03 -7.8061465447E-03 1.2722403411E-02 + -7.8093788876E-03 -3.4578686347E-03 8.7985051094E-03 + 7.0020747025E-03 1.2831919970E-02 3.7502391749E-03 + 1.0249154200E-03 1.0249846489E-02 6.3024705514E-03 + -5.4134076381E-03 3.5068179949E-03 -8.4646122788E-03 + 1.6216790196E-03 3.2807223071E-03 -4.4398992321E-03 + -1.1975453338E-02 -9.5865977487E-03 -3.9751550688E-03 + -8.1936896887E-03 8.0914554325E-03 -1.7041986832E-03 + 2.5019497659E-03 -3.2433009526E-03 -4.9697788826E-03 + 2.8063549164E-03 4.9115946147E-03 -2.1122612524E-03 + 7.6669036999E-03 1.1623278816E-02 3.5773412697E-03 + -5.4694790281E-03 2.7722249983E-03 -1.0122464179E-02 + -8.7542903927E-03 -6.4689586772E-03 -1.0884358084E-03 + -2.6951889283E-03 3.9859529799E-03 4.9341275070E-03 + -5.9650251353E-04 -2.9882222559E-03 -3.6733792716E-03 + 3.0991175348E-03 -6.2336757677E-03 4.7024599307E-03 + 9.1470895298E-03 5.1013259602E-03 4.6347245517E-03 + 7.0903849128E-03 -5.6374809482E-03 1.0860795772E-02 + -8.0744106033E-03 4.1992629846E-03 -1.3398608868E-03 + 4.7289398548E-04 3.4423360489E-03 -1.2310458678E-03 + 2.0651577776E-03 2.4852804918E-03 1.0532180688E-02 + 1.7455826571E-02 -6.6376775781E-04 8.1403934272E-04 + -3.3098930629E-03 3.4164946282E-03 1.4976468642E-03 + 6.6654012523E-03 2.5094101663E-03 4.6472301382E-04 + 1.4461543459E-03 -4.6829672525E-03 1.7252458914E-03 + 9.9254983330E-03 7.5611846454E-03 -1.0661242129E-02 + -6.2167810658E-03 1.9167320922E-03 -6.9467101875E-04 + 9.0462371046E-04 1.4654557956E-03 1.4311408976E-03 + -1.6222699056E-03 4.4944349933E-04 -4.4356676237E-04 + 1.5885830255E-03 -2.5398291381E-03 -4.6761403046E-03 + -1.5031103641E-03 -5.1776424820E-04 -1.7969230491E-03 + -8.2544099273E-04 -1.0169865959E-03 1.6273884118E-03 + -2.8021768619E-03 8.5369740381E-04 -9.3960518834E-04 + 1.3147123943E-03 2.5142669809E-03 1.5063234905E-03 + -5.1606375112E-03 -2.4988477625E-04 2.8007332417E-04 + 1.5633365866E-03 -1.7347227483E-03 -3.1014555192E-03 + -8.5237148949E-05 -1.7707683281E-03 3.1274591253E-03 + 2.3792339596E-03 -8.8482534861E-04 7.4678344918E-04 + -2.0857869107E-03 1.8376938689E-03 1.9941154501E-03 + -9.3829237587E-04 1.5075272741E-04 1.0196742903E-03 + -1.1227130297E-03 -3.3485352921E-03 -4.8387975512E-03 + 1.0528020528E-03 3.1845276510E-03 3.6264769761E-03 + 1.8634535594E-03 2.9640177072E-04 1.1280458748E-03 + 1.1820768485E-03 2.7095554520E-03 5.1835759064E-04 + -1.4834992962E-03 4.5166800455E-04 7.2475470961E-04 + -3.2401028574E-04 -4.1820601598E-04 5.2208440899E-03 + 3.8047592946E-03 1.6853667083E-03 -3.7196491722E-03 + 3.3103147662E-03 5.8501972793E-04 -3.2490559916E-03 + -8.5053498915E-04 -1.1449177024E-03 1.2413575862E-03 + -7.9662257710E-04 6.7380324898E-04 -1.4078656545E-03 + -2.1363231163E-03 1.2576567222E-04 2.8071862136E-03 + 1.9955951755E-03 -5.3494606395E-03 3.0125540236E-05 + 1.8815043283E-03 -8.9099300182E-04 1.8620715315E-04 + -1.0242377575E-03 4.5551292243E-04 -5.4269124908E-04 +:F: + -1.1711723179E-02 -2.8551001146E-01 -8.1926993737E-02 + 1.1022845062E-02 -8.7798984942E-02 -8.8819081471E-02 + 2.8215746233E-02 -7.2812047488E-02 -1.0825666204E-01 + 7.6951575617E-03 -2.6848683147E-01 -1.2358076340E-01 + 4.0731118178E-02 -2.2357679209E-01 -8.1697469118E-02 + -4.2199739568E-02 -3.5762897003E-01 -7.8795549584E-02 + -8.5071212733E-02 -8.3216676172E-02 -1.6867704570E-01 + 3.4652145832E-02 -2.6929517955E-01 -1.1735676841E-01 + 7.9158373535E-03 -2.7555149804E-02 -1.2173648564E-01 + -1.6222045863E-02 -2.7489229527E-01 -1.2662757770E-01 + -2.4308058544E-04 -1.8763145917E-01 -1.1670942652E-01 + 6.1391900316E-03 -6.5582554913E-02 -1.2417784226E-01 + 3.7637630966E-02 -2.5025847086E-01 -1.1036882733E-01 + 2.9532226611E-02 -2.3792691386E-01 -1.0481764024E-01 + -1.3650179029E-01 -3.7939905957E-01 -1.8405595850E-01 + -7.9869791019E-03 -7.3872498918E-03 -1.3694396158E-01 + -5.3993450527E-02 -2.2593741374E-01 -9.9081023691E-02 + -2.7514039262E-04 -1.8332329683E-01 -8.8681367723E-02 + -7.8751986450E-03 -6.4217625619E-02 -1.2247254369E-01 + 4.7118268734E-02 -2.3798838974E-01 -1.2045384998E-01 + -2.5181139285E-02 8.4209781888E-03 -1.5437199066E-01 + 3.6232129574E-02 -2.1753662145E-01 -1.2168923125E-01 + -1.8294655030E-02 -1.4516334278E-01 -8.6814120816E-02 + 1.4458834139E-02 -2.1163634695E-01 -9.7579224007E-02 + 5.0508943501E-03 -2.4236696558E-01 -7.7493935268E-02 + -5.5589941086E-05 -9.6027075057E-02 -1.0773553255E-01 + -3.0324005861E-02 -1.5776021357E-01 -1.3207290984E-01 + 5.9081969180E-02 1.6663446731E-01 -7.0757802461E-02 + -3.6504662800E-02 2.6985146312E-01 -1.0306739125E-01 + 1.1264051454E-02 -5.0438780679E-02 -1.6928680710E-01 + 1.5689974118E-02 1.5369060066E-01 -1.6583024628E-01 + -1.3985092168E-02 1.4411534860E-01 -1.3279863781E-01 + -1.0860872649E-02 1.0305090455E-01 -9.1270020432E-02 + -2.8924511698E-02 3.1848777508E-01 -5.8361668819E-02 + -4.0410078100E-02 1.5277092102E-01 -1.2597138992E-01 + 3.9625924929E-02 3.3698848918E-01 -1.2057758049E-01 + 7.4317734873E-03 5.7086076146E-02 -9.9590800591E-02 + 5.4679004196E-02 1.1595830020E-01 -1.3877133267E-01 + -6.3143456441E-03 1.7976681043E-01 -9.2150554844E-02 + -4.1889685681E-03 2.7196177255E-01 -4.7211893862E-02 + -7.9126661971E-03 9.5779010615E-02 -1.1510627078E-01 + -1.7054998532E-03 1.8124815579E-01 -1.0734710971E-01 + -1.9732612873E-02 2.8034568285E-01 -1.0387557883E-01 + -1.8614002881E-05 1.8951495307E-01 -9.6455000332E-02 + 1.3387601886E-01 3.3056107809E-01 -1.3219285546E-02 + -2.1499247824E-02 1.9747971256E-01 -1.0808831826E-01 + -7.0362694235E-03 8.6645278917E-02 -8.6552815668E-02 + 2.1439494144E-02 1.0294686317E-01 -9.8343923623E-02 + 4.1498158989E-02 1.0998156241E-01 -9.8902248489E-02 + -4.3512206606E-02 1.9371459757E-01 -8.3763887128E-02 + 2.4401445127E-02 9.4241630900E-02 -9.8996598916E-02 + -2.4296827732E-02 2.0569824864E-01 -8.5590631919E-02 + 3.0081481184E-02 1.2069891337E-01 -1.0487166587E-01 + -1.9100608522E-02 1.8324780958E-01 -1.0005042616E-01 + -3.3924225697E-03 -1.7637501570E-03 1.5486129795E-01 + 1.2298950048E-02 -1.7740944438E-02 2.2905552812E-01 + -2.6552846749E-02 9.8730779340E-02 2.7761024170E-01 + 1.3513966372E-02 1.0206440261E-01 2.9065738803E-01 + 4.9950539703E-03 1.9497705037E-02 1.7083547283E-01 + -1.0216020463E-02 -8.0913853261E-03 1.9879371383E-01 + 2.7827669996E-02 -1.0227236118E-01 2.3607403798E-01 + -4.9929476967E-03 6.8853794850E-04 2.4880217737E-01 + -1.3291541959E-02 -1.3658022216E-02 2.2275958153E-01 + 7.9699623405E-03 1.5313199637E-02 1.8923847778E-01 + 4.6138456610E-04 1.0378412678E-01 2.3397356172E-01 + -4.3228081028E-03 -1.0368531016E-01 2.4063370440E-01 + 5.1318685714E-04 -4.4873411154E-02 1.9866409009E-01 + -7.4379723486E-03 8.5239231893E-02 2.3799741776E-01 + 5.9420672216E-03 -2.5140256131E-02 1.5507499395E-01 + -1.1473661590E-02 -3.6769325891E-02 2.2973020039E-01 + -7.3549991811E-04 6.2049322130E-02 1.7531221684E-01 + -5.0355091517E-03 5.1845155341E-02 1.9024126367E-01 + 4.8763725324E-03 -1.9599899670E-02 2.4648491355E-01 + -9.4491393025E-04 7.0161300145E-03 2.0820047413E-01 + 2.0107702209E-02 -2.5768646914E-02 2.9761685308E-01 + -2.3851988524E-02 -1.4806890565E-02 1.7712129361E-01 + 1.4167302900E-03 6.2712494003E-02 2.1550723256E-01 + -1.3911029624E-02 1.1685556593E-03 1.6375855936E-01 + -3.3195054386E-03 5.5685709012E-02 1.8439802048E-01 + 4.4213610381E-04 3.9541568021E-03 2.1268326046E-01 + 5.5810009373E-03 4.8880115721E-03 2.1371769731E-01 +:STRIO: + -2.2891384251E+02 -4.1626884609E+00 -9.7096608138E+00 + -4.1626884609E+00 -2.0954747622E+02 -4.3695222883E+00 + -9.7096608138E+00 -4.3695222883E+00 -2.0777071295E+02 +:STRESS: + -8.6556249787E+01 -1.0797662593E+00 -3.7984457930E-01 + -1.0797662593E+00 -5.1451479641E+02 -8.1438715047E+00 + -3.7984457930E-01 -8.1438715047E+00 -2.4746963319E+02 +:PRESIO: 2.1541067723E+02 +:PRES: 2.8284689313E+02 +:PRESIG: 2.1810331069E+02 +:MIND: +H - H: 9.8669111461E-01 +O - O: 3.9199909589E+00 +H - O: 1.6346685572E+00 +:MDSTEP: 5 +:MDTM: 12.83 +:TWIST: 0 +:TEL: 50000 +:TIO: 49900.5809413594 +:TEN: -2.4694553252E+01 +:KEN: 2.3411220259E-01 +:KENIG: 2.3703860512E-01 +:FEN: -2.4928665455E+01 +:UEN: -2.4713041427E+01 +:TSEN: -2.1562402718E-01 +:TENX: -2.4694361624E+01 +:R: + 1.1971495865E+01 1.6510162216E+00 1.1241864901E+01 + 3.9853586170E+00 1.3877827362E+00 1.1266463685E+01 + 8.1768728508E+00 1.2946961243E+00 1.1006040295E+01 + 1.1869738267E+01 5.3919528733E+00 1.0961351740E+01 + 4.0639202922E+00 5.5631202995E+00 1.1092805782E+01 + 7.9182398648E+00 5.5500414945E+00 1.1084624424E+01 + 1.1721775625E+01 9.2508627763E+00 1.1185902745E+01 + 3.9869590018E+00 9.4762965824E+00 1.1226778750E+01 + 8.1165478706E+00 9.2895990397E+00 1.1149127165E+01 + 1.1832102640E+01 1.4258794959E+00 2.9076322998E+00 + 3.9792232101E+00 1.4419129610E+00 3.0055137001E+00 + 8.0040315458E+00 1.2880047882E+00 3.2395174437E+00 + 1.4647947065E-01 5.4203903921E+00 3.2224872375E+00 + 4.2211326692E+00 5.5452704171E+00 3.0866589413E+00 + 7.7517868565E+00 5.6126970478E+00 3.0076806104E+00 + 1.1992435940E+01 9.1753475637E+00 3.0835951331E+00 + 3.8709232409E+00 9.6235350030E+00 3.0939631635E+00 + 7.9284606189E+00 9.4393920756E+00 2.9674598000E+00 + 1.0008133628E-01 1.2390290758E+00 7.1679927388E+00 + 4.1464765603E+00 1.5379672270E+00 6.9769534896E+00 + 7.9520854828E+00 1.2147600207E+00 7.1654416746E+00 + 1.5596483359E-01 5.3779186858E+00 7.0207240106E+00 + 4.0061523704E+00 5.4470480975E+00 6.9685547719E+00 + 7.9753665863E+00 5.4611485164E+00 7.0652275255E+00 + 1.1925335186E+01 9.5278125329E+00 7.1114487779E+00 + 4.0282996198E+00 9.3021714522E+00 6.9515569790E+00 + 7.8862988846E+00 9.4121329670E+00 7.1052691786E+00 + 9.5738563566E-02 1.0438122537E+01 1.1322531935E+01 + 3.8714578546E+00 1.0508839006E+01 1.1258055507E+01 + 8.1160906284E+00 1.0782292442E+01 1.1175243210E+01 + 1.6771431231E-02 2.7365226906E+00 1.1217469386E+01 + 3.9108511831E+00 2.6251715481E+00 1.0972946794E+01 + 8.0273824941E+00 2.6220291538E+00 1.1038935664E+01 + 1.1802878684E+01 6.4066510242E+00 1.1046210435E+01 + 3.8651836746E+00 6.7010755230E+00 1.1084613931E+01 + 8.0413421984E+00 6.5114069617E+00 1.1030509890E+01 + 4.6310689736E-02 1.0650088282E+01 3.0771375491E+00 + 4.1263291273E+00 1.0760090882E+01 3.1716864583E+00 + 7.9100162811E+00 1.0612980826E+01 2.9445622764E+00 + 1.1855865047E+01 2.4585721827E+00 3.0934498409E+00 + 3.9557194175E+00 2.6336405150E+00 3.1938277942E+00 + 7.9905551467E+00 2.5172878863E+00 3.0514284915E+00 + 5.1483891223E-02 6.4625960985E+00 3.1898954575E+00 + 4.1514883287E+00 6.6511757523E+00 3.1886986928E+00 + 8.1161689704E+00 6.4715883698E+00 3.2907769175E+00 + 1.1867313564E+01 1.0636371951E+01 7.0902199836E+00 + 4.0081110669E+00 1.0625288999E+01 7.0917178573E+00 + 8.0342711748E+00 1.0609137969E+01 7.2864329020E+00 + 2.8815161384E-01 2.5566984363E+00 7.1257481240E+00 + 3.9459878865E+00 2.6230044231E+00 7.1368529202E+00 + 8.1103022961E+00 2.6094262255E+00 7.1199671254E+00 + 2.4217393440E-02 6.4891296619E+00 7.1406360563E+00 + 4.1639601144E+00 6.6927633572E+00 6.9360293848E+00 + 7.8978113531E+00 6.5985970143E+00 7.1007921868E+00 + 1.4967087601E-02 2.4239314913E-02 2.5326018116E-01 + 3.9733415011E+00 7.4577250747E-03 2.2213974487E-01 + 8.0267178143E+00 1.1958449799E+01 1.5207405140E-01 + 1.1975713465E+01 3.9914805524E+00 1.9966523361E-01 + 3.9865323279E+00 3.9833385797E+00 2.5648243823E-01 + 7.9540786681E+00 4.0143251181E+00 2.1398161769E-01 + 2.1704791017E-02 8.0421513045E+00 2.5438197390E-01 + 3.9148498250E+00 7.9962689274E+00 2.3407578149E-01 + 8.0262825116E+00 7.9717303061E+00 1.7819118189E-01 + 1.1999173732E+01 1.1971282981E+01 4.2814782345E+00 + 4.0395385929E+00 1.1985803457E+01 4.2420357837E+00 + 7.9659148286E+00 3.0553944099E-02 4.2626575648E+00 + 1.1985075556E+01 4.0027571398E+00 4.2465989414E+00 + 3.9816362918E+00 3.9446822995E+00 4.1496527866E+00 + 8.0178066232E+00 4.0528993177E+00 4.2897858483E+00 + 3.0840756315E-02 8.0053612789E+00 4.2483482735E+00 + 4.0197423253E+00 8.0451215965E+00 4.2383449720E+00 + 7.9758768746E+00 8.0077884769E+00 4.2417326138E+00 + 1.1995229372E+01 1.1993710344E+01 8.3162151658E+00 + 4.0631160527E+00 2.7865848766E-02 8.1683813357E+00 + 8.0551279805E+00 9.7101336568E-03 8.1760357605E+00 + 1.1986568028E+01 3.9812786784E+00 8.2504882038E+00 + 3.9870152597E+00 4.0112380779E+00 8.2066114434E+00 + 7.9650949877E+00 4.0022710408E+00 8.2764125976E+00 + 3.3012440704E-02 7.9118453792E+00 8.2304476305E+00 + 4.0313096702E+00 7.9856599290E+00 8.2329792642E+00 + 7.9834559291E+00 8.0079305637E+00 8.2209244134E+00 +:V: + -1.7841574674E-03 1.2740644386E-02 7.7498449984E-03 + -8.7494364825E-04 -2.7710857536E-03 9.2219743669E-03 + 1.0729985475E-02 -8.3703087285E-03 -6.5655818841E-03 + -7.8975270240E-03 -2.9033128310E-03 -9.3003443680E-03 + 3.9368895108E-03 7.5410782719E-03 -1.2639009722E-03 + -5.0572356109E-03 6.4735885890E-03 -1.7518450598E-03 + -1.7036382014E-02 -1.1067301876E-02 4.1876202595E-03 + -7.2870888315E-04 2.1843974828E-03 6.7641583362E-03 + 7.0405687449E-03 -8.6077609553E-03 2.0587005782E-03 + -1.0223096477E-02 -8.5099703627E-04 -1.2530965163E-02 + -1.2690881151E-03 2.9699394086E-04 -6.5906784510E-03 + 2.3247865884E-04 -8.7574245904E-03 7.5425966308E-03 + 8.9363917502E-03 -1.1448665363E-03 6.5434433561E-03 + 1.3421575827E-02 6.4328395818E-03 -1.6593851017E-03 + -1.5312238827E-02 1.0233299187E-02 -6.5955972672E-03 + -5.1034770050E-04 -1.5476061789E-02 -1.9123635120E-03 + -7.9283004279E-03 1.1178722457E-02 -1.2055348985E-03 + -4.3510111268E-03 1.2947099269E-04 -8.8344400807E-03 + 6.0365679048E-03 -1.1718215666E-02 3.2100782561E-03 + 8.9426041391E-03 6.0033352474E-03 -8.3374706168E-03 + -2.9748190782E-03 -1.3033615561E-02 2.9872968254E-03 + 9.5063124057E-03 -3.6458941690E-03 -5.6931497954E-03 + 3.2251073274E-04 6.8274679713E-04 -8.7765517759E-03 + -1.4841567357E-03 1.3990621589E-03 -2.9524228777E-03 + -4.5410033758E-03 5.3552535655E-03 -1.1602223137E-04 + 1.6990447282E-03 -7.9903454115E-03 -9.8473532515E-03 + -6.9622521006E-03 -1.4667681979E-03 -6.0163727980E-04 + 5.9100618968E-03 -7.6305038784E-03 1.2650481346E-02 + -7.8614586995E-03 -3.1419016535E-03 8.6856176177E-03 + 7.0208452334E-03 1.2729728310E-02 3.5351880928E-03 + 1.0470283735E-03 1.0408977429E-02 6.0993937256E-03 + -5.4319850128E-03 3.6589375769E-03 -8.6170360208E-03 + 1.6095525429E-03 3.3845767910E-03 -4.5415278317E-03 + -1.2016900055E-02 -9.2088750480E-03 -4.0333060284E-03 + -8.2479294491E-03 8.2534086416E-03 -1.8515354793E-03 + 2.5593413817E-03 -2.8362559535E-03 -5.1122377380E-03 + 2.8159729954E-03 4.9622303637E-03 -2.2243497622E-03 + 7.7398469423E-03 1.1732699667E-02 3.4102505442E-03 + -5.4788264188E-03 2.9703722741E-03 -1.0226309176E-02 + -8.7612664714E-03 -6.1547831170E-03 -1.1295622604E-03 + -2.7063848348E-03 4.0684005927E-03 4.7983512659E-03 + -5.9881296718E-04 -2.7893939567E-03 -3.7950053740E-03 + 3.0721928670E-03 -5.9051599534E-03 4.5857784934E-03 + 9.1490100613E-03 5.3113470417E-03 4.5286670008E-03 + 7.2733168265E-03 -5.2717921738E-03 1.0870767118E-02 + -8.1046731879E-03 4.4214215990E-03 -1.4625164851E-03 + 4.6384155298E-04 3.5241947031E-03 -1.3278234658E-03 + 2.0921025278E-03 2.5786151561E-03 1.0422619436E-02 + 1.7510739954E-02 -5.5206832015E-04 7.0513180203E-04 + -3.3677719507E-03 3.6278793730E-03 1.4070468055E-03 + 6.6966199844E-03 2.6042530758E-03 3.5485043514E-04 + 1.4144374570E-03 -4.4548640402E-03 1.6322812061E-03 + 9.9649677750E-03 7.6855710224E-03 -1.0780618940E-02 + -6.2432471850E-03 2.1194839873E-03 -8.0691278985E-04 + 9.0425688391E-04 1.4654302771E-03 1.4520025734E-03 + -1.6208202267E-03 4.4624037303E-04 -4.1075914351E-04 + 1.5844042185E-03 -2.5225953996E-03 -4.6341731393E-03 + -1.5014002908E-03 -5.0024285767E-04 -1.7536242561E-03 + -8.2499788337E-04 -1.0142827450E-03 1.6509368983E-03 + -2.8039674017E-03 8.5235163358E-04 -9.1193843857E-04 + 1.3199060779E-03 2.4984290658E-03 1.5407789233E-03 + -5.1619135273E-03 -2.4962643847E-04 3.1629258861E-04 + 1.5616360501E-03 -1.7374217845E-03 -3.0698938203E-03 + -8.4012328258E-05 -1.7687583570E-03 3.1548050935E-03 + 2.3792037699E-03 -8.6766646039E-04 7.8152511106E-04 + -2.0866778226E-03 1.8206148814E-03 2.0302197167E-03 + -9.3858692630E-04 1.4319837944E-04 1.0480706490E-03 + -1.1242481001E-03 -3.3344800022E-03 -4.8049525499E-03 + 1.0540641558E-03 3.1806702542E-03 3.6483285338E-03 + 1.8621506827E-03 2.9036492423E-04 1.1620776704E-03 + 1.1818291650E-03 2.7204840496E-03 5.4280826166E-04 + -1.4843922219E-03 4.6021505771E-04 7.5151418685E-04 + -3.2332189245E-04 -4.2164244319E-04 5.2586264286E-03 + 3.8049849863E-03 1.6870715349E-03 -3.6913646584E-03 + 3.3147029606E-03 5.8032311753E-04 -3.2048660678E-03 + -8.5456634644E-04 -1.1478584553E-03 1.2658836778E-03 + -7.9672508732E-04 6.8410268481E-04 -1.3775306201E-03 + -2.1386960670E-03 1.2580706304E-04 2.8303682470E-03 + 1.9956290889E-03 -5.3417073843E-03 5.5897580580E-05 + 1.8816244918E-03 -8.9044273796E-04 2.1633491648E-04 + -1.0233115673E-03 4.5663896207E-04 -5.1241311992E-04 +:F: + -1.6295340801E-02 -3.1295692759E-01 -7.5233465646E-02 + 1.3059576901E-02 -4.5389851896E-02 -9.2779606339E-02 + 3.3685983875E-02 -4.0060557468E-02 -1.0835150066E-01 + 1.2495164130E-02 -2.9212043543E-01 -1.3267364598E-01 + 5.2135840200E-02 -2.2382739113E-01 -7.6250627050E-02 + -6.5248117269E-02 -4.1396638874E-01 -6.7554470748E-02 + -1.0966797160E-01 -3.7456982035E-02 -1.8875131179E-01 + 5.0157807953E-02 -2.9113308576E-01 -1.2217661032E-01 + 1.1300053795E-02 1.3186618084E-02 -1.3119527423E-01 + -2.1495160431E-02 -2.9020053869E-01 -1.3830652955E-01 + -5.4055610751E-04 -1.7912529837E-01 -1.1906264381E-01 + 8.7971616297E-03 -1.3886006437E-02 -1.4230148047E-01 + 5.3582552518E-02 -2.6490643526E-01 -1.1126455770E-01 + 3.8308158616E-02 -2.4597188463E-01 -1.0664486754E-01 + -1.9042523817E-01 -3.8018995518E-01 -2.1905169119E-01 + -1.0285539441E-02 3.6692354518E-02 -1.5514936251E-01 + -6.8633931162E-02 -2.2420472833E-01 -9.8093988058E-02 + -5.8336105085E-04 -1.7593542831E-01 -8.3669041530E-02 + -5.1785650255E-03 -2.5223158086E-02 -1.3261088996E-01 + 6.2001547539E-02 -2.3858326976E-01 -1.2631852816E-01 + -3.4302986732E-02 7.6686600889E-02 -1.8694072377E-01 + 4.7530455289E-02 -2.1778400917E-01 -1.2663383852E-01 + -2.1217534856E-02 -1.2787029082E-01 -8.2037169887E-02 + 1.8654070755E-02 -2.1260927304E-01 -9.5880174227E-02 + 7.3887614490E-03 -2.5248030007E-01 -7.0917720536E-02 + -8.9369535570E-04 -7.0412559827E-02 -1.0510003501E-01 + -3.8184948139E-02 -1.4076119408E-01 -1.3822786434E-01 + 6.9626765987E-02 1.4830897857E-01 -6.1929258697E-02 + -5.2921236453E-02 2.9256824511E-01 -1.0082860742E-01 + 1.9329618343E-02 -1.3604132139E-01 -2.1404915593E-01 + 2.3175674046E-02 1.2487366907E-01 -1.9724062987E-01 + -1.6886679547E-02 1.2463493669E-01 -1.3455348970E-01 + -1.1306313320E-02 8.0082632280E-02 -8.7457793936E-02 + -3.9991287298E-02 3.5598863514E-01 -4.3343866539E-02 + -5.2701030639E-02 1.3164872686E-01 -1.3499076053E-01 + 6.1307183710E-02 3.8707609121E-01 -1.3044604368E-01 + 8.5500598627E-03 3.0908471310E-02 -9.8620846000E-02 + 7.1850138210E-02 7.3797988067E-02 -1.5933302895E-01 + -8.1456680394E-03 1.7100281054E-01 -8.8291343294E-02 + -4.7760630279E-03 2.8845407124E-01 -2.5391507904E-02 + -1.0914402339E-02 4.9066276327E-02 -1.2792287619E-01 + -2.1640074083E-03 1.7298282850E-01 -1.0719027708E-01 + -2.9289576014E-02 3.0544240539E-01 -1.0515603501E-01 + -1.4713965385E-04 1.8142861610E-01 -9.3685119702E-02 + 1.8818723582E-01 3.2100257279E-01 2.6679520063E-02 + -2.9081821684E-02 1.9536933994E-01 -1.0918945538E-01 + -9.2231650865E-03 5.7366712616E-02 -8.4815502007E-02 + 2.5599371289E-02 6.1817433946E-02 -1.0032340017E-01 + 4.9188062343E-02 8.8624496539E-02 -9.4804941332E-02 + -5.7970291909E-02 1.8030913969E-01 -7.7701658961E-02 + 2.8428326711E-02 7.3191448958E-02 -9.6287659058E-02 + -3.2588758727E-02 2.0117925196E-01 -8.0162801272E-02 + 3.6124672342E-02 9.7219993741E-02 -1.0293969732E-01 + -2.5465258307E-02 1.7603276747E-01 -9.8987578898E-02 + -4.5913387092E-03 -3.1473285648E-03 1.3496355145E-01 + 1.3187969477E-02 -2.8837319097E-02 2.3509779968E-01 + -3.7325829738E-02 1.5225157631E-01 3.2888996534E-01 + 1.5275947506E-02 1.4669576987E-01 3.2568471492E-01 + 3.8188227932E-03 2.1800471784E-02 1.5627936655E-01 + -6.3384256419E-03 -1.3542945461E-02 1.9438434186E-01 + 4.1350115085E-02 -1.2894148397E-01 2.4526734458E-01 + 3.0206791447E-03 3.7315504686E-03 2.6122760275E-01 + -1.5550887799E-02 -1.9026526472E-02 2.3207346538E-01 + 9.5717541580E-03 1.8538234816E-02 1.8678403440E-01 + -8.2761851207E-03 1.4100262738E-01 2.5376412319E-01 + -1.7665422393E-03 -1.4293361489E-01 2.6245081365E-01 + -1.7540768126E-03 -6.2154445407E-02 1.9872089905E-01 + -1.0728633695E-02 1.2342026866E-01 2.5443879450E-01 + 8.5912468841E-03 -3.9161060481E-02 1.4189503357E-01 + -1.2691523966E-02 -4.9305375145E-02 2.4681024640E-01 + -6.4293203667E-03 8.3691849559E-02 1.6797281234E-01 + -2.9527117369E-03 6.7314665130E-02 1.8497020171E-01 + 5.8401720292E-03 -2.7574672450E-02 2.7024912218E-01 + -7.6876038395E-03 1.1797635738E-02 2.0232531092E-01 + 3.1510514698E-02 -4.2297362747E-02 3.3580505611E-01 + -3.0371871852E-02 -2.3118949904E-02 1.6498224802E-01 + -3.8872048908E-04 8.0476119584E-02 2.1676318659E-01 + -1.2926631325E-02 -9.7528550569E-04 1.5452320674E-01 + -2.3996444728E-03 7.0292996054E-02 1.7904215688E-01 + -4.5903447334E-03 6.5747920660E-03 2.1171289141E-01 + 1.0664473046E-02 9.5809706191E-03 2.1506314411E-01 +:STRIO: + -2.3083835921E+02 -4.4184899775E+00 -1.0094808793E+01 + -4.4184899775E+00 -2.0652848610E+02 -5.0416434991E+00 + -1.0094808793E+01 -5.0416434991E+00 -2.0826976274E+02 +:STRESS: + -8.8820497100E+01 -9.2311121601E-01 -6.9372445191E-01 + -9.2311121601E-01 -5.1065452306E+02 -1.0805793703E+01 + -6.9372445191E-01 -1.0805793703E+01 -2.5140968583E+02 +:PRESIO: 2.1521220268E+02 +:PRES: 2.8362823533E+02 +:PRESIG: 2.1790235522E+02 +:MIND: +H - H: 9.7072453809E-01 +O - O: 3.8933653361E+00 +H - O: 1.5760911754E+00 +:MDSTEP: 6 +:MDTM: 13.06 +:TWIST: 0 +:TEL: 50000 +:TIO: 49899.8732223118 +:TEN: -2.4694126575E+01 +:KEN: 2.3410888227E-01 +:KENIG: 2.3703524330E-01 +:FEN: -2.4928235457E+01 +:UEN: -2.4712911110E+01 +:TSEN: -2.1532434664E-01 +:TENX: -2.4694361351E+01 +:R: + 1.1964080066E+01 1.7029730739E+00 1.1273737049E+01 + 3.9817709357E+00 1.3762180604E+00 1.1304382561E+01 + 8.2213220282E+00 1.2599898750E+00 1.0978638025E+01 + 1.1837109397E+01 5.3792671337E+00 1.0922584034E+01 + 4.0803215161E+00 5.5937832932E+00 1.1087401805E+01 + 7.8971752521E+00 5.5758476342E+00 1.1077222936E+01 + 1.1651071306E+01 9.2050099467E+00 1.1202780118E+01 + 3.9840623802E+00 9.4846519050E+00 1.1254465611E+01 + 8.1456884210E+00 9.2540348101E+00 1.1157334967E+01 + 1.1789777931E+01 1.4216849872E+00 2.8554921793E+00 + 3.9739740027E+00 1.4427241718E+00 2.9779827194E+00 + 8.0050133703E+00 1.2517586549E+00 3.2703764715E+00 + 1.8355806672E-01 5.4150395437E+00 3.2492867939E+00 + 4.2767229034E+00 5.5712990659E+00 3.0795488102E+00 + 7.6880242693E+00 5.6541290065E+00 2.9798965603E+00 + 1.1990301604E+01 9.1114361603E+00 3.0753259861E+00 + 3.8379782840E+00 9.6692395507E+00 3.0887497021E+00 + 7.9104669048E+00 9.4395179679E+00 2.9307327681E+00 + 1.2503177490E-01 1.1905130541E+00 7.1809584371E+00 + 4.1836004416E+00 1.5622369814E+00 6.9421822635E+00 + 7.9397041315E+00 1.1610417403E+00 7.1773596691E+00 + 1.9538608624E-01 5.3623352359E+00 6.9968868794E+00 + 4.0074366361E+00 5.4495737767E+00 6.9320709187E+00 + 7.9692727008E+00 5.4664390782E+00 7.0527954635E+00 + 1.1906574369E+01 9.5493699857E+00 7.1108039370E+00 + 4.0353234509E+00 9.2689657863E+00 6.9105914541E+00 + 7.8574196144E+00 9.4057399404E+00 7.1024595489E+00 + 1.2033998578E-01 1.0406913976E+01 1.1374700222E+01 + 3.8388258745E+00 1.0496527540E+01 1.1293737700E+01 + 8.1451683071E+00 1.0834615933E+01 1.1189363755E+01 + 2.1155058652E-02 2.7798566750E+00 1.1242232589E+01 + 3.8883494655E+00 2.6405921266E+00 1.0937000338E+01 + 8.0340120202E+00 2.6362114946E+00 1.1019951919E+01 + 1.1753093165E+01 6.3693989474E+00 1.1029430972E+01 + 3.8309540683E+00 6.7355115412E+00 1.1076643241E+01 + 8.0520683146E+00 6.5005793776E+00 1.1009066080E+01 + 5.7975237550E-02 1.0670680101E+01 3.0677098453E+00 + 4.1585022748E+00 1.0808779859E+01 3.1854177146E+00 + 7.8873412094E+00 1.0625661964E+01 2.9020688112E+00 + 1.1819624231E+01 2.4337922357E+00 3.0887197608E+00 + 3.9445025369E+00 2.6505784207E+00 3.2133722507E+00 + 7.9880738909E+00 2.5061557746E+00 3.0354858470E+00 + 6.4119889206E-02 6.4388879375E+00 3.2086138713E+00 + 4.1893210884E+00 6.6735615852E+00 3.2072076375E+00 + 8.1466836966E+00 6.4505355364E+00 3.3357919490E+00 + 1.1833731328E+01 1.0655110201E+01 7.0839180234E+00 + 4.0100076830E+00 1.0639995817E+01 7.0860296129E+00 + 8.0429820473E+00 1.0619944974E+01 7.3292991425E+00 + 3.6067673471E-01 2.5546217940E+00 7.1284433312E+00 + 3.9319265048E+00 2.6384261535E+00 7.1424905038E+00 + 8.1380604120E+00 2.6203657222E+00 7.1212103934E+00 + 2.9990541279E-02 6.4711761057E+00 7.1471993036E+00 + 4.2052514571E+00 6.7247711117E+00 6.8912096361E+00 + 7.8719349268E+00 6.6077712557E+00 7.0972250327E+00 + 1.8705036819E-02 3.0298258551E-02 2.5930406565E-01 + 3.9666429290E+00 9.2945744135E-03 2.2051005345E-01 + 8.0332587260E+00 1.1948062941E+01 1.3300712663E-01 + 1.1969509331E+01 3.9894549245E+00 1.9250905186E-01 + 3.9831219052E+00 3.9791506925E+00 2.6335520412E-01 + 7.9424818095E+00 4.0178458052E+00 2.1026751403E-01 + 2.7174999148E-02 8.0524450594E+00 2.6082528712E-01 + 3.8935051000E+00 7.9952377623E+00 2.3546025977E-01 + 8.0327356523E+00 7.9645401226E+00 1.6556451696E-01 + 1.1998829128E+01 1.1963974221E+01 4.2945787532E+00 + 4.0493746814E+00 1.1982256786E+01 4.2453419105E+00 + 7.9572854544E+00 3.8040693434E-02 4.2711298547E+00 + 1.1981193786E+01 4.0033310839E+00 4.2509911628E+00 + 3.9769841433E+00 3.9309296784E+00 4.1298578380E+00 + 8.0221679199E+00 4.0660405911E+00 4.3049140387E+00 + 3.8537426690E-02 8.0065475529E+00 4.2532260286E+00 + 4.0246275564E+00 8.0563958988E+00 4.2406388166E+00 + 7.9697377319E+00 8.0097112876E+00 4.2448944820E+00 + 1.1993894078E+01 1.1991958684E+01 8.3380398888E+00 + 4.0788482222E+00 3.4845705096E-02 8.1531760403E+00 + 8.0688442149E+00 1.2097499788E-02 8.1628813506E+00 + 1.1983025315E+01 3.9765252656E+00 8.2557712427E+00 + 3.9837205181E+00 4.0140905679E+00 8.2009785742E+00 + 7.9562472371E+00 4.0027909940E+00 8.2881620484E+00 + 4.1264088251E-02 7.8897768795E+00 8.2307312392E+00 + 4.0390892426E+00 7.9819796854E+00 8.2339358882E+00 + 7.9792274429E+00 8.0098216702E+00 8.2188684909E+00 +:V: + -1.8068977186E-03 1.2385530399E-02 7.6761759761E-03 + -8.6025687555E-04 -2.7996938788E-03 9.1215855674E-03 + 1.0780278552E-02 -8.4061451142E-03 -6.6936177286E-03 + -7.8874145269E-03 -3.2467141884E-03 -9.4639308971E-03 + 4.0048023310E-03 7.2972123871E-03 -1.3482151830E-03 + -5.1510730705E-03 5.9831109448E-03 -1.8220208982E-03 + -1.7188337193E-02 -1.1094603698E-02 3.9682613232E-03 + -6.6328752086E-04 1.8482403540E-03 6.6299601062E-03 + 7.0619405744E-03 -8.5795171879E-03 1.9064532394E-03 + -1.0259505326E-02 -1.1832557206E-03 -1.2705065375E-02 + -1.2711654525E-03 1.0111700266E-04 -6.7313155400E-03 + 2.4456523196E-04 -8.7491744376E-03 7.3748284319E-03 + 9.0148604817E-03 -1.4507586330E-03 6.4237685669E-03 + 1.3481283634E-02 6.1587902318E-03 -1.7821507485E-03 + -1.5561604081E-02 9.8366333205E-03 -6.8610616097E-03 + -5.2392370636E-04 -1.5427562259E-02 -2.1007314040E-03 + -8.0200215504E-03 1.0939219590E-02 -1.3165214108E-03 + -4.3558437176E-03 -6.3911472205E-05 -8.9338659145E-03 + 6.0388402665E-03 -1.1737441539E-02 3.0572406933E-03 + 9.0280212642E-03 5.7435116582E-03 -8.4900254964E-03 + -3.0228536875E-03 -1.2919381677E-02 2.7564588078E-03 + 9.5742717511E-03 -3.8925852957E-03 -5.8432513753E-03 + 2.9786070726E-04 5.4873075908E-04 -8.8744751567E-03 + -1.4624140412E-03 1.1616645072E-03 -3.0621345952E-03 + -4.5354535463E-03 5.0718686352E-03 -1.9270767336E-04 + 1.6989916521E-03 -8.0643840269E-03 -9.9723544106E-03 + -7.0153868035E-03 -1.6166194439E-03 -7.6020718446E-04 + 5.9971837164E-03 -7.4811954088E-03 1.2596272213E-02 + -7.9383630034E-03 -2.8044576504E-03 8.5819642126E-03 + 7.0560712844E-03 1.2533949518E-02 3.2634824904E-03 + 1.0791685099E-03 1.0537433306E-02 5.8609197707E-03 + -5.4571791773E-03 3.7921071825E-03 -8.7757120819E-03 + 1.5985211672E-03 3.4664628393E-03 -4.6422240258E-03 + -1.2079656218E-02 -8.7975261629E-03 -4.0771029323E-03 + -8.3211251242E-03 8.3964854108E-03 -2.0107273151E-03 + 2.6455729563E-03 -2.3762573168E-03 -5.2706341704E-03 + 2.8286303569E-03 4.9904159707E-03 -2.3367753219E-03 + 7.8373932129E-03 1.1800099389E-02 3.2195524727E-03 + -5.4940040143E-03 3.1600977153E-03 -1.0332815518E-02 + -8.7748919910E-03 -5.8296817622E-03 -1.1467516739E-03 + -2.7231268773E-03 4.0967604438E-03 4.6482591342E-03 + -6.0204871358E-04 -2.6022708562E-03 -3.9185784996E-03 + 3.0359174586E-03 -5.5538349366E-03 4.4707338023E-03 + 9.1575003451E-03 5.5141190192E-03 4.4285373523E-03 + 7.5131785030E-03 -4.9415030332E-03 1.0927059642E-02 + -8.1492234573E-03 4.6431875143E-03 -1.5872785033E-03 + 4.5262248668E-04 3.5774846614E-03 -1.4241577309E-03 + 2.1243229351E-03 2.6251761791E-03 1.0317027581E-02 + 1.7585207935E-02 -4.6272188273E-04 6.0149805522E-04 + -3.4435443658E-03 3.8233171788E-03 1.3233280177E-03 + 6.7364872523E-03 2.6798377423E-03 2.4839449483E-04 + 1.3747143092E-03 -4.2369932132E-03 1.5463021396E-03 + 1.0017342113E-02 7.7895735954E-03 -1.0904808021E-02 + -6.2810719927E-03 2.3147138040E-03 -9.1844653078E-04 + 9.0432562696E-04 1.4663118149E-03 1.4710822288E-03 + -1.6203650685E-03 4.4155822463E-04 -3.7733384603E-04 + 1.5794582184E-03 -2.4984446619E-03 -4.5867293656E-03 + -1.5006204317E-03 -4.7616244525E-04 -1.7060881530E-03 + -8.2532505135E-04 -1.0120066904E-03 1.6735298582E-03 + -2.8071266394E-03 8.5083392637E-04 -8.8551454835E-04 + 1.3281252647E-03 2.4807109185E-03 1.5776230788E-03 + -5.1653386112E-03 -2.4911795140E-04 3.5453299769E-04 + 1.5606469519E-03 -1.7422227562E-03 -3.0387694052E-03 + -8.2650109026E-05 -1.7676399608E-03 3.1839144905E-03 + 2.3793715320E-03 -8.4567471966E-04 8.1998167697E-04 + -2.0886294513E-03 1.7989717522E-03 2.0712539197E-03 + -9.3993177077E-04 1.3328715532E-04 1.0772656453E-03 + -1.1269717346E-03 -3.3166296840E-03 -4.7721925530E-03 + 1.0563987249E-03 3.1771943360E-03 3.6707193006E-03 + 1.8620942160E-03 2.8272006197E-04 1.1995810390E-03 + 1.1814601951E-03 2.7362475989E-03 5.6670968711E-04 + -1.4859565250E-03 4.7108039780E-04 7.7795486757E-04 + -3.2279298633E-04 -4.2650137220E-04 5.3032300530E-03 + 3.8071962361E-03 1.6906845973E-03 -3.6664517183E-03 + 3.3230196523E-03 5.7335185096E-04 -3.1569308733E-03 + -8.6005002201E-04 -1.1527817924E-03 1.2896037297E-03 + -7.9762713981E-04 6.9733326924E-04 -1.3479657830E-03 + -2.1423244013E-03 1.2565210173E-04 2.8543943608E-03 + 1.9972269843E-03 -5.3360970789E-03 8.1014620628E-05 + 1.8822611278E-03 -8.9013489125E-04 2.4639998027E-04 + -1.0223418537E-03 4.5875185646E-04 -4.8231247331E-04 +:F: + -2.1178699376E-02 -3.3801787735E-01 -6.8085498753E-02 + 1.4427177069E-02 -9.0093944285E-04 -1.0035239820E-01 + 3.8202444954E-02 -9.9896763537E-03 -1.0827837769E-01 + 1.8248901978E-02 -3.1272064112E-01 -1.4262905476E-01 + 6.2032968814E-02 -2.2125631625E-01 -7.1361292112E-02 + -9.3122476375E-02 -4.6712893322E-01 -5.4171064311E-02 + -1.3245628295E-01 6.9249659700E-03 -2.0739937645E-01 + 6.7146987908E-02 -3.0909154246E-01 -1.2698611411E-01 + 1.5229502831E-02 5.0891423072E-02 -1.4238204223E-01 + -2.6569648511E-02 -2.9818686132E-01 -1.5042449647E-01 + -1.0908088962E-03 -1.6904145405E-01 -1.1989404717E-01 + 1.2280134834E-02 4.2717426746E-02 -1.6770972077E-01 + 7.1223909065E-02 -2.7620365131E-01 -1.1176119576E-01 + 4.5931172383E-02 -2.5089272544E-01 -1.0857845202E-01 + -2.2739706578E-01 -3.4047833925E-01 -2.4146798716E-01 + -1.2985376700E-02 7.4466888783E-02 -1.7610946797E-01 + -8.1328929502E-02 -2.1902759915E-01 -9.6956371993E-02 + -9.4584989685E-04 -1.6753219142E-01 -7.8501873992E-02 + -5.6732423551E-04 1.0080612875E-02 -1.4387934450E-01 + 7.5128392172E-02 -2.3233451417E-01 -1.3096264425E-01 + -4.6140162833E-02 1.4719566052E-01 -2.2764101981E-01 + 5.7698344156E-02 -2.1419140941E-01 -1.3057653639E-01 + -2.3059244844E-02 -1.1111701321E-01 -7.7560640774E-02 + 2.2344029350E-02 -2.1104298019E-01 -9.4077400132E-02 + 9.8188301249E-03 -2.5920944422E-01 -6.5012565955E-02 + -1.9530071784E-03 -4.8062970699E-02 -1.0082666920E-01 + -4.4851240256E-02 -1.2285166797E-01 -1.4226232900E-01 + 7.5441829592E-02 1.2907823339E-01 -5.4787143014E-02 + -7.0849750015E-02 3.1149179030E-01 -9.7229229450E-02 + 3.1823420363E-02 -2.3209253507E-01 -2.7396099189E-01 + 3.2177522763E-02 8.6275387036E-02 -2.3593672858E-01 + -1.9033543218E-02 1.0581630417E-01 -1.3314000409E-01 + -1.0882118717E-02 5.9783704715E-02 -8.3922653644E-02 + -5.1934546400E-02 3.8908272983E-01 -2.7862495301E-02 + -6.3860971518E-02 1.0894478583E-01 -1.4457850969E-01 + 8.7609452515E-02 4.3402579985E-01 -1.4242895670E-01 + 9.3550778302E-03 1.1082637055E-02 -9.7333349496E-02 + 8.8757779699E-02 2.6830669757E-02 -1.8468467499E-01 + -9.9190534712E-03 1.6095169938E-01 -8.4192760162E-02 + -5.2160637501E-03 2.9857844520E-01 -3.2901396956E-03 + -1.4418663852E-02 -5.3178562429E-03 -1.4626719994E-01 + -2.6094186287E-03 1.6368342616E-01 -1.0600658024E-01 + -4.0077046765E-02 3.2773325821E-01 -1.0647973661E-01 + 3.9596320226E-04 1.6989133285E-01 -9.1383620955E-02 + 2.2578925968E-01 2.7380790512E-01 5.5629982616E-02 + -3.6866071515E-02 1.9110694093E-01 -1.0989639641E-01 + -1.1442343506E-02 3.1514788964E-02 -8.4028706021E-02 + 2.8203263901E-02 1.6651929119E-02 -1.0398920831E-01 + 5.4626343140E-02 7.0861640620E-02 -9.0289431764E-02 + -7.1071443999E-02 1.6071975902E-01 -7.3180368431E-02 + 3.1488220357E-02 5.6753947313E-02 -9.3248702022E-02 + -4.0212071130E-02 1.9276295261E-01 -7.5096152569E-02 + 4.0697384217E-02 7.4935922652E-02 -1.0003363830E-01 + -3.1560353878E-02 1.6707058124E-01 -9.7679900224E-02 + -6.0762137101E-03 -3.2813631224E-03 1.1537788000E-01 + 1.4088126625E-02 -4.2924616163E-02 2.4149203356E-01 + -5.2803454553E-02 2.2074212686E-01 3.9971429734E-01 + 1.5041688822E-02 1.9928076220E-01 3.6715174769E-01 + 2.1849025630E-03 2.3345144046E-02 1.4104032656E-01 + -2.1233572399E-03 -1.8825925917E-02 1.8993381796E-01 + 5.7556346963E-02 -1.5304033427E-01 2.5441485098E-01 + 1.5113360011E-02 6.6506574807E-03 2.7389992817E-01 + -1.8492234548E-02 -2.6309386042E-02 2.4629373046E-01 + 1.0716977372E-02 1.9993466620E-02 1.8306558930E-01 + -1.9976207731E-02 1.8025154945E-01 2.7842420696E-01 + 1.1015322876E-03 -1.8566851967E-01 2.9001334854E-01 + -5.1298797351E-03 -7.9438732912E-02 1.9944716961E-01 + -1.3207289668E-02 1.7118429210E-01 2.6931884983E-01 + 1.0761965505E-02 -5.0782035710E-02 1.2686934542E-01 + -1.2068608088E-02 -6.2225499829E-02 2.6704048316E-01 + -1.3982143179E-02 1.0356774677E-01 1.6205698416E-01 + -1.7125203137E-06 7.9966448615E-02 1.7817780548E-01 + 5.7783324351E-03 -3.5511159286E-02 2.9099840793E-01 + -1.0099496756E-02 1.7436457817E-02 1.9645645082E-01 + 4.3099829044E-02 -6.3467129973E-02 3.8133465087E-01 + -3.5951739347E-02 -3.1529405946E-02 1.5318491627E-01 + -2.0773893861E-03 9.7274241025E-02 2.1783467835E-01 + -1.0710862371E-02 -2.8287076948E-03 1.4782620841E-01 + -7.5135767637E-04 7.7555709961E-02 1.7439409683E-01 + -1.0647498637E-02 9.2249823577E-03 2.0942688630E-01 + 1.6177648317E-02 1.4334821272E-02 2.1595658685E-01 +:STRIO: + -2.3357723708E+02 -4.5254701425E+00 -1.0590164445E+01 + -4.5254701425E+00 -2.0294418717E+02 -5.5832583428E+00 + -1.0590164445E+01 -5.5832583428E+00 -2.0910602701E+02 +:STRESS: + -9.1532797287E+01 -2.3618223425E-01 -9.5978849451E-01 + -2.3618223425E-01 -5.0655551254E+02 -1.3235383587E+01 + -9.5978849451E-01 -1.3235383587E+01 -2.5669947680E+02 +:PRESIO: 2.1520915042E+02 +:PRES: 2.8492926221E+02 +:PRESIG: 2.1789926480E+02 +:MIND: +H - H: 9.4008830162E-01 +O - O: 3.8668081871E+00 +H - O: 1.5192113130E+00 +:MDSTEP: 7 +:MDTM: 13.15 +:TWIST: 0 +:TEL: 50000 +:TIO: 49942.6023827548 +:TEN: -2.4693435104E+01 +:KEN: 2.3430934924E-01 +:KENIG: 2.3723821610E-01 +:FEN: -2.4927744453E+01 +:UEN: -2.4712685435E+01 +:TSEN: -2.1505901848E-01 +:TENX: -2.4694464947E+01 +:R: + 1.1956555938E+01 1.7534231889E+00 1.1305333633E+01 + 3.9782457769E+00 1.3646340982E+00 1.1341883460E+01 + 8.2660071549E+00 1.2251918077E+00 1.0950695625E+01 + 1.1804522958E+01 5.3651081486E+00 1.0883101359E+01 + 4.0970330978E+00 5.6234556558E+00 1.1081658368E+01 + 7.8756493778E+00 5.5995114992E+00 1.1069559454E+01 + 1.1579657732E+01 9.1591295456E+00 1.1218713420E+01 + 3.9814747584E+00 9.4915783413E+00 1.1281597081E+01 + 8.1749379350E+00 9.2186612351E+00 1.1164890244E+01 + 1.1747274232E+01 1.4160960126E+00 2.8025833296E+00 + 3.9687128650E+00 1.4427490242E+00 2.9498573343E+00 + 8.0060536783E+00 1.2156642109E+00 3.3004945508E+00 + 2.2101681320E-01 5.4083951213E+00 3.2756007204E+00 + 4.3325996252E+00 5.5961929864E+00 3.0719236294E+00 + 7.6231192397E+00 5.6940290339E+00 2.9509514685E+00 + 1.1988103995E+01 9.0477882415E+00 3.0662257089E+00 + 3.8046114999E+00 9.7139834752E+00 3.0830778029E+00 + 7.8924453066E+00 9.4388636380E+00 2.8935921428E+00 + 1.5001212627E-01 1.1419806853E+00 7.1932708446E+00 + 4.2211227198E+00 1.5854561590E+00 6.9067556269E+00 + 7.9270916982E+00 1.1079390245E+00 7.1882328331E+00 + 2.3512754217E-01 5.3457337214E+00 6.9724104032E+00 + 4.0086151645E+00 5.4515851541E+00 6.8951781738E+00 + 7.9632749453E+00 5.4707534777E+00 7.0399089555E+00 + 1.1887834810E+01 9.5697481358E+00 7.1098554179E+00 + 4.0423473494E+00 9.2354929100E+00 6.8691028136E+00 + 7.8282937396E+00 9.3987663134E+00 7.0989835768E+00 + 1.4532492576E-01 1.0376265958E+01 1.1426681374E+01 + 3.8058212889E+00 1.0485650979E+01 1.1329013545E+01 + 8.1744321639E+00 1.0885926579E+01 1.1202226580E+01 + 2.5694292884E-02 2.8236490835E+00 1.1265929080E+01 + 3.8657297268E+00 2.6565257319E+00 1.0900386796E+01 + 8.0405995062E+00 2.6506908207E+00 1.1000552481E+01 + 1.1703000768E+01 6.3339106615E+00 1.1012499828E+01 + 3.7963823265E+00 6.7704999706E+00 1.1067988686E+01 + 8.0632165223E+00 6.4917594135E+00 1.0986930839E+01 + 6.9698582459E-02 1.0691350412E+01 3.0578164489E+00 + 4.1911308471E+00 1.0857657345E+01 3.1983066025E+00 + 7.8645903469E+00 1.0639109382E+01 2.8591277196E+00 + 1.1783311830E+01 2.4103707726E+00 3.0839681831E+00 + 3.9332038566E+00 2.6675136556E+00 3.2322608774E+00 + 7.9855772425E+00 2.4957715961E+00 3.0190286081E+00 + 7.6585690638E-02 6.4166754657E+00 3.2268607126E+00 + 4.2272050568E+00 6.6967680029E+00 3.2253150560E+00 + 8.1782899939E+00 6.4307306655E+00 3.3811248479E+00 + 1.1799933546E+01 1.0674763101E+01 7.0770959289E+00 + 4.0118534739E+00 1.0654868625E+01 7.0799425300E+00 + 8.0518356603E+00 1.0630843647E+01 7.3717369198E+00 + 4.3355094313E-01 2.5528725247E+00 7.1307214752E+00 + 3.9175157158E+00 2.6546166596E+00 7.1477945597E+00 + 8.1660014230E+00 2.6315838600E+00 7.1220209193E+00 + 3.5583908938E-02 6.4540970382E+00 7.1534213072E+00 + 4.2467862505E+00 6.7571696912E+00 6.8458654369E+00 + 7.8458777247E+00 6.6177357038E+00 7.0931982187E+00 + 2.2444300273E-02 3.6363183746E-02 2.6542349308E-01 + 3.9599438777E+00 1.1108649758E-02 2.1901984499E-01 + 8.0397772086E+00 1.1937791972E+01 1.1414971319E-01 + 1.1963305923E+01 3.9875435105E+00 1.8555882815E-01 + 3.9797083137E+00 3.9749710304E+00 2.7031964276E-01 + 7.9308685741E+00 4.0213600467E+00 2.0665994018E-01 + 3.2686095498E-02 8.0626625037E+00 2.6742619484E-01 + 3.8721413866E+00 7.9942091517E+00 2.3700715770E-01 + 8.0391863693E+00 7.9573251298E+00 1.5306580180E-01 + 1.1998490359E+01 1.1956667648E+01 4.3078037140E+00 + 4.0592118902E+00 1.1978811186E+01 4.2488156174E+00 + 7.9486454666E+00 4.5428336665E-02 4.2797832611E+00 + 1.1977303942E+01 4.0038591946E+00 4.2555060697E+00 + 3.9723181800E+00 3.9172594943E+00 4.1101949878E+00 + 8.0265412180E+00 4.0791692331E+00 4.3201363637E+00 + 4.6237062749E-02 8.0076988861E+00 4.2582667390E+00 + 4.0295109627E+00 8.0677456432E+00 4.2430306833E+00 + 7.9635905779E+00 8.0116834990E+00 4.2481649583E+00 + 1.1992560430E+01 1.1990183914E+01 8.3600637285E+00 + 4.0945949969E+00 4.1844893392E-02 8.1380661058E+00 + 8.0826036197E+00 1.4450764242E-02 8.1499333889E+00 + 1.1979456898E+01 3.9717471619E+00 8.2611510017E+00 + 3.9804202594E+00 4.0170038209E+00 8.1954660921E+00 + 7.9473816612E+00 4.0033099669E+00 8.3000135142E+00 + 4.9526061983E-02 7.8677250629E+00 8.2311174816E+00 + 4.0468727222E+00 7.9783000493E+00 8.2350165669E+00 + 7.9750029258E+00 8.0117236501E+00 8.2169365214E+00 +:V: + -1.8365459834E-03 1.2012759969E-02 7.6157698032E-03 + -8.4480734000E-04 -2.7793072194E-03 9.0171649518E-03 + 1.0843032475E-02 -8.4158418824E-03 -6.8263518761E-03 + -7.8756399214E-03 -3.6132930667E-03 -9.6458028508E-03 + 4.0859269109E-03 7.0629350478E-03 -1.4283700834E-03 + -5.2824073312E-03 5.4404461636E-03 -1.8774599783E-03 + -1.7377210251E-02 -1.1082746231E-02 3.7322686468E-03 + -5.7834311677E-04 1.4956363953E-03 6.4949648604E-03 + 7.0932868116E-03 -8.5149666838E-03 1.7413736530E-03 + -1.0308805783E-02 -1.5206886046E-03 -1.2901108335E-02 + -1.2747739634E-03 -8.3137565604E-05 -6.8769444911E-03 + 2.6138483062E-04 -8.6807781741E-03 7.1791565730E-03 + 9.1202768834E-03 -1.7689075363E-03 6.3083481314E-03 + 1.3558809169E-02 5.8848768607E-03 -1.9083652951E-03 + -1.5849934171E-02 9.5050281999E-03 -7.1462163445E-03 + -5.4110079115E-04 -1.5350038431E-02 -2.3162854288E-03 + -8.1301830545E-03 1.0715575956E-02 -1.4270533113E-03 + -4.3641204217E-03 -2.4763508947E-04 -9.0338970368E-03 + 6.0514785043E-03 -1.1727226859E-02 2.8936261008E-03 + 9.1334410989E-03 5.4976305863E-03 -8.6529907999E-03 + -3.0886861155E-03 -1.2731679619E-02 2.4751283538E-03 + 9.6597267306E-03 -4.1362171328E-03 -6.0011992271E-03 + 2.7198719625E-04 4.3328994721E-04 -8.9737105453E-03 + -1.4376998816E-03 9.2781214000E-04 -3.1718959395E-03 + -4.5304061468E-03 4.7857749727E-03 -2.6312433630E-04 + 1.6988458850E-03 -8.1205199160E-03 -1.0098842439E-02 + -7.0803898669E-03 -1.7474048584E-03 -9.2296822508E-04 + 6.0931412823E-03 -7.3581610447E-03 1.2558362372E-02 + -8.0418302717E-03 -2.4500612253E-03 8.4887962985E-03 + 7.1140046548E-03 1.2230760745E-02 2.9160646881E-03 + 1.1235406491E-03 1.0622282539E-02 5.5770471171E-03 + -5.4882081432E-03 3.9078986300E-03 -8.9375747073E-03 + 1.5894352962E-03 3.5296931008E-03 -4.7422609035E-03 + -1.2164868900E-02 -8.3581094901E-03 -4.1059627007E-03 + -8.4120924762E-03 8.5195575989E-03 -2.1820169289E-03 + 2.7658186374E-03 -1.8685239584E-03 -5.4473091971E-03 + 2.8441692910E-03 5.0021926736E-03 -2.4493123732E-03 + 7.9593801375E-03 1.1819569734E-02 2.9992777984E-03 + -5.5149262154E-03 3.3404304741E-03 -1.0441894549E-02 + -8.7949502672E-03 -5.5018484643E-03 -1.1402381984E-03 + -2.7459722043E-03 4.0622328331E-03 4.4774560239E-03 + -6.0613674864E-04 -2.4272646668E-03 -4.0432915846E-03 + 2.9892115029E-03 -5.1830522824E-03 4.3572452891E-03 + 9.1732928665E-03 5.7063472396E-03 4.3337047955E-03 + 7.7874161979E-03 -4.6801804886E-03 1.1014170233E-02 + -8.2080702792E-03 4.8624900749E-03 -1.7137613355E-03 + 4.3924194841E-04 3.6055490416E-03 -1.5210309580E-03 + 2.1603606887E-03 2.6208707499E-03 1.0213938221E-02 + 1.7677159046E-02 -3.9191210693E-04 5.0386856442E-04 + -3.5353586242E-03 3.9966606976E-03 1.2444507107E-03 + 6.7842060579E-03 2.7404613985E-03 1.4556401785E-04 + 1.3279223886E-03 -4.0334588730E-03 1.4666894290E-03 + 1.0081189943E-02 7.8752391206E-03 -1.1032669900E-02 + -6.3299884695E-03 2.5007951202E-03 -1.0291061959E-03 + 9.0485065393E-04 1.4681402724E-03 1.4885096355E-03 + -1.6209024092E-03 4.3488844857E-04 -3.4313795035E-04 + 1.5729405156E-03 -2.4651563182E-03 -4.5313003157E-03 + -1.5011113935E-03 -4.4412297494E-04 -1.6531265631E-03 + -8.2646433135E-04 -1.0103055765E-03 1.6951804710E-03 + -2.8117793373E-03 8.4917018416E-04 -8.6025501635E-04 + 1.3397747130E-03 2.4615669663E-03 1.6167477572E-03 + -5.1711264917E-03 -2.4844717623E-04 3.9484526910E-04 + 1.5602610571E-03 -1.7494875727E-03 -3.0072600843E-03 + -8.1196799955E-05 -1.7675980549E-03 3.2145538173E-03 + 2.3794088338E-03 -8.1855410049E-04 8.6291309934E-04 + -2.0916962932E-03 1.7722124491E-03 2.1181644330E-03 + -9.4248599729E-04 1.2102832671E-04 1.1073437662E-03 + -1.1307528496E-03 -3.2935166385E-03 -4.7404475146E-03 + 1.0597463644E-03 3.1746175991E-03 3.6933286542E-03 + 1.8635550845E-03 2.7344532518E-04 1.2411101210E-03 + 1.1807696428E-03 2.7565595951E-03 5.9029466143E-04 + -1.4881006677E-03 4.8385319999E-04 8.0392379362E-04 + -3.2252997307E-04 -4.3276676125E-04 5.3539155772E-03 + 3.8120890541E-03 1.6963210278E-03 -3.6447744298E-03 + 3.3353775478E-03 5.6334877354E-04 -3.1040002227E-03 + -8.6686241612E-04 -1.1597384363E-03 1.3125606753E-03 + -7.9929008369E-04 7.1339000751E-04 -1.3191752614E-03 + -2.1471168690E-03 1.2533509977E-04 2.8796092993E-03 + 2.0005331699E-03 -5.3333162849E-03 1.0561021360E-04 + 1.8833352363E-03 -8.9009045411E-04 2.7624449428E-04 + -1.0212622884E-03 4.6185418239E-04 -4.5241501519E-04 +:F: + -2.6253612583E-02 -3.5894336513E-01 -6.1099663566E-02 + 1.5452652476E-02 4.5099026163E-02 -1.1107695944E-01 + 4.2261606783E-02 1.6870920007E-02 -1.0807392898E-01 + 2.5246249399E-02 -3.2845954181E-01 -1.5297851923E-01 + 7.0444468671E-02 -2.1537230365E-01 -6.7007949887E-02 + -1.2516594630E-01 -5.1295875849E-01 -3.8982971499E-02 + -1.5344019941E-01 4.5907447943E-02 -2.2273392240E-01 + 8.5485068513E-02 -3.2189018298E-01 -1.3155727106E-01 + 2.0157442783E-02 8.8236267436E-02 -1.5600989070E-01 + -3.1513894075E-02 -2.9718745116E-01 -1.6104162125E-01 + -1.6698545779E-03 -1.5820272630E-01 -1.1923169402E-01 + 1.6864955192E-02 1.0372060748E-01 -2.0063699471E-01 + 9.0002303431E-02 -2.8418526048E-01 -1.1145640828E-01 + 5.3004927720E-02 -2.5280673395E-01 -1.1027886069E-01 + -2.3964447478E-01 -2.7613235977E-01 -2.4487045334E-01 + -1.5993558137E-02 1.0730472265E-01 -2.0036528206E-01 + -9.1168049804E-02 -2.0916801972E-01 -9.5406801193E-02 + -1.2592163876E-03 -1.5829694119E-01 -7.3400405591E-02 + 5.6891658378E-03 4.1678781825E-02 -1.5521059024E-01 + 8.6066199587E-02 -2.2043245277E-01 -1.3388635723E-01 + -6.2015573446E-02 2.2289683688E-01 -2.7947043035E-01 + 6.6503901300E-02 -2.0697203822E-01 -1.3295349502E-01 + -2.3706078197E-02 -9.5301777810E-02 -7.3099817176E-02 + 2.5701095458E-02 -2.0725007476E-01 -9.1916374022E-02 + 1.2134015373E-02 -2.6298900864E-01 -5.9387570440E-02 + -3.1741273369E-03 -2.8439988618E-02 -9.5046831525E-02 + -5.0392175035E-02 -1.0459084954E-01 -1.4437407340E-01 + 7.7647129093E-02 1.1068013344E-01 -4.8577503616E-02 + -9.0002493847E-02 3.2541066383E-01 -9.2686243598E-02 + 5.0758446470E-02 -3.4182335406E-01 -3.5187343657E-01 + 4.3467194684E-02 3.4092031472E-02 -2.8458164067E-01 + -2.0388871004E-02 8.8785972025E-02 -1.2893368947E-01 + -9.8210737172E-03 4.2483396164E-02 -8.0287574729E-02 + -6.4658548917E-02 4.1585889549E-01 -1.1665360448E-02 + -7.3713722518E-02 8.5383070415E-02 -1.5360822435E-01 + 1.1818213652E-01 4.7374161794E-01 -1.5597274714E-01 + 1.0112849397E-02 -4.4852957738E-03 -9.5664359853E-02 + 1.0524639110E-01 -2.6094387650E-02 -2.1541204996E-01 + -1.1463675624E-02 1.4998830473E-01 -7.9756070848E-02 + -5.2322430486E-03 2.9985730953E-01 1.8134141149E-02 + -1.8316568423E-02 -6.7689696953E-02 -1.7013762943E-01 + -2.9195062825E-03 1.5431684956E-01 -1.0406448033E-01 + -5.1500774547E-02 3.4612445164E-01 -1.0771328953E-01 + 1.3865170389E-03 1.5541135765E-01 -8.9584033058E-02 + 2.3930856131E-01 2.0406134833E-01 6.7633672295E-02 + -4.4204251885E-02 1.8473404870E-01 -1.0999538930E-01 + -1.3598030121E-02 8.0333336638E-03 -8.3789111567E-02 + 2.9657427354E-02 -3.1814253902E-02 -1.0850342293E-01 + 5.8147696125E-02 5.6114202155E-02 -8.4674887722E-02 + -8.1982809845E-02 1.3591757873E-01 -7.0577150399E-02 + 3.3883965999E-02 4.3141888196E-02 -8.9932796540E-02 + -4.6758100632E-02 1.8054401634E-01 -7.0605252982E-02 + 4.3893974933E-02 5.4753997703E-02 -9.5605767403E-02 + -3.7242061849E-02 1.5649252725E-01 -9.6050674534E-02 + -7.1079862521E-03 -4.3222062433E-03 9.6790374038E-02 + 1.5221496398E-02 -6.1142591649E-02 2.4911724086E-01 + -7.5021836045E-02 3.0535665910E-01 4.8601152351E-01 + 1.2195973421E-02 2.6318147526E-01 4.1822193877E-01 + 5.4261318312E-04 2.3669510805E-02 1.2604934117E-01 + 4.3744066559E-04 -2.3993214941E-02 1.8627740474E-01 + 7.6420773478E-02 -1.7327759619E-01 2.6116968024E-01 + 2.0878652424E-02 8.4750861579E-03 2.8626557509E-01 + -2.2471831222E-02 -3.6436652116E-02 2.6702747514E-01 + 1.1649986102E-02 2.0833504230E-02 1.7634717546E-01 + -3.3658930907E-02 2.2128641193E-01 3.0806557687E-01 + 3.2115944991E-03 -2.3247600707E-01 3.2408274908E-01 + -9.4787157587E-03 -9.6393823581E-02 2.0000795652E-01 + -1.4437802131E-02 2.3010914713E-01 2.8678239907E-01 + 1.2379355234E-02 -5.7860802333E-02 1.0827314610E-01 + -9.7255181475E-03 -7.4945250772E-02 2.9104141513E-01 + -2.2645009464E-02 1.2046265227E-01 1.5749337257E-01 + 3.6025974589E-03 8.9353959025E-02 1.7016785919E-01 + 5.2767047900E-03 -4.3096483782E-02 3.0274114063E-01 + -7.5941824171E-03 2.3529248868E-02 1.9256167463E-01 + 5.5454257098E-02 -9.0585765687E-02 4.3662802973E-01 + -4.0497662343E-02 -4.0289951644E-02 1.4105781798E-01 + -3.2070604936E-03 1.1318590113E-01 2.1867547753E-01 + -8.0779265724E-03 -4.4998857278E-03 1.4262597669E-01 + 1.8925510066E-03 8.3105958778E-02 1.7045752133E-01 + -1.7057392901E-02 1.1663277330E-02 2.0564810418E-01 + 2.2311008678E-02 1.8952657681E-02 2.1645216457E-01 +:STRIO: + -2.3708518404E+02 -4.4650329782E+00 -1.1139160647E+01 + -4.4650329782E+00 -1.9888647269E+02 -5.9375037291E+00 + -1.1139160647E+01 -5.9375037291E+00 -2.1020864400E+02 +:STRESS: + -9.4234187131E+01 1.0077678360E+00 -1.0264108686E+00 + 1.0077678360E+00 -5.0203067767E+02 -1.5347869499E+01 + -1.0264108686E+00 -1.5347869499E+01 -2.6282248073E+02 +:PRESIO: 2.1539343358E+02 +:PRES: 2.8636244851E+02 +:PRESIG: 2.1808585150E+02 +:MIND: +H - H: 9.1548635298E-01 +O - O: 3.8401859476E+00 +H - O: 1.4645028140E+00 +:MDSTEP: 8 +:MDTM: 8.18 +:TWIST: 0 +:TEL: 50000 +:TIO: 49995.4488656724 +:TEN: -2.4692461288E+01 +:KEN: 2.3455728235E-01 +:KENIG: 2.3748924838E-01 +:FEN: -2.4927018571E+01 +:UEN: -2.4712189511E+01 +:TSEN: -2.1482905934E-01 +:TENX: -2.4694498326E+01 +:R: + 1.1948894999E+01 1.8022978728E+00 1.1336706326E+01 + 3.9747858366E+00 1.3532379849E+00 1.1378938958E+01 + 8.3109751989E+00 1.1904053828E+00 1.0922195873E+01 + 1.1771991443E+01 5.3493914341E+00 1.0842829886E+01 + 4.1141050820E+00 5.6521815802E+00 1.1075591649E+01 + 7.8534988574E+00 5.6208307374E+00 1.1061699581E+01 + 1.1507391758E+01 9.1133747568E+00 1.1233639540E+01 + 3.9792804805E+00 9.4970182375E+00 1.1308167765E+01 + 8.2043376646E+00 9.1836307268E+00 1.1171733122E+01 + 1.1704541893E+01 1.4091115161E+00 2.7488222721E+00 + 3.9634338214E+00 1.4420367676E+00 2.9211222535E+00 + 8.0071745718E+00 1.1799835967E+00 3.3297357099E+00 + 2.5896702104E-01 5.4004137303E+00 3.3014459490E+00 + 4.3888308618E+00 5.6199568442E+00 3.0637699218E+00 + 7.5569726601E+00 5.7327191904E+00 2.9208096807E+00 + 1.1985827634E+01 8.9845178264E+00 3.0561743020E+00 + 3.7707556975E+00 9.7578388759E+00 3.0769504334E+00 + 7.8743831585E+00 9.4374704530E+00 2.8560380261E+00 + 1.7506706132E-01 1.0935491213E+00 7.2048837325E+00 + 4.2591182412E+00 1.6076929011E+00 6.8706369588E+00 + 7.9141660264E+00 1.0557727162E+00 7.1978247102E+00 + 2.7525536006E-01 5.3281358565E+00 6.9472673159E+00 + 4.0096855009E+00 5.4531563370E+00 6.8578738151E+00 + 7.9573854032E+00 5.4741104838E+00 7.0265693567E+00 + 1.1869115727E+01 9.5889400877E+00 7.1086283527E+00 + 4.0493699753E+00 9.2018230972E+00 6.8270914510E+00 + 7.7988770063E+00 9.3912919171E+00 7.0948281941E+00 + 1.7071975149E-01 1.0346074680E+01 1.1478536212E+01 + 3.7723338130E+00 1.0476269761E+01 1.1363925399E+01 + 8.2039888515E+00 1.0935743222E+01 1.1213474579E+01 + 3.0444801338E-02 2.8676846246E+00 1.1288345147E+01 + 3.8429714531E+00 2.6729037059E+00 1.0863102016E+01 + 8.0471539078E+00 2.6653959666E+00 1.0980741603E+01 + 1.1652510688E+01 6.3002918025E+00 1.0995481745E+01 + 3.7614005772E+00 6.8059535835E+00 1.1058601726E+01 + 8.0749368628E+00 6.4851299082E+00 1.0964026232E+01 + 8.1491610449E-02 1.0712039604E+01 3.0474582579E+00 + 4.2243126160E+00 1.0906507308E+01 3.2102165673E+00 + 7.8417422847E+00 1.0653281560E+01 2.8157323590E+00 + 1.1746905166E+01 2.3883014414E+00 3.0792919582E+00 + 3.9217980845E+00 2.6841660775E+00 3.2503930869E+00 + 7.9830621858E+00 2.4860864836E+00 3.0020548016E+00 + 8.8835510950E-02 6.3960330376E+00 3.2446407721E+00 + 4.2651683934E+00 6.7207432315E+00 3.2430398990E+00 + 8.2110721926E+00 6.4118385186E+00 3.4268601337E+00 + 1.1765864748E+01 1.0695314604E+01 7.0697481740E+00 + 4.0136394561E+00 1.0669807487E+01 7.0734533112E+00 + 8.0608445029E+00 1.0641615053E+01 7.4137507891E+00 + 5.0683634104E-01 2.5513813570E+00 7.1326094548E+00 + 3.9026951886E+00 2.6714716419E+00 7.1527799641E+00 + 8.1941540911E+00 2.6430246097E+00 7.1224139567E+00 + 4.0970168325E-02 6.4378263599E+00 7.1593262947E+00 + 4.2886055045E+00 6.7898857518E+00 6.7999884910E+00 + 7.8195968435E+00 6.6284485166E+00 7.0887161001E+00 + 2.6186590559E-02 4.2437245572E-02 2.7161147217E-01 + 3.9532408626E+00 1.2890351556E-02 2.1767289463E-01 + 8.0462642302E+00 1.1927680352E+01 9.5541091017E-02 + 1.1957097730E+01 3.9857827937E+00 1.7884054738E-01 + 3.9762884711E+00 3.9707972085E+00 2.7737142186E-01 + 7.9192332456E+00 4.0248669775E+00 2.0315468927E-01 + 3.8252624467E-02 8.0727979712E+00 2.7419300164E-01 + 3.8507488058E+00 7.9931835328E+00 2.3872494891E-01 + 8.0456363193E+00 7.9500748789E+00 1.4069966459E-01 + 1.1998157771E+01 1.1949359234E+01 4.3211575671E+00 + 4.0690482872E+00 1.1975488756E+01 4.2524767131E+00 + 7.9399907349E+00 5.2693832732E-02 4.2886434200E+00 + 1.1973401053E+01 4.0043317794E+00 4.2601469852E+00 + 3.9676347681E+00 3.9036979783E+00 4.0906625159E+00 + 8.0309301940E+00 4.0922892014E+00 4.3354514944E+00 + 5.3945811986E-02 8.0088084740E+00 4.2634878680E+00 + 4.0343904842E+00 8.0791878907E+00 4.2455195350E+00 + 7.9574337068E+00 8.0137119188E+00 4.2515415448E+00 + 1.1991227312E+01 1.1988380449E+01 8.3823075334E+00 + 4.1103676216E+00 4.8871353278E-02 8.1230400442E+00 + 8.0964220326E+00 1.6755422181E-02 8.1372166242E+00 + 1.1975857858E+01 3.9669362297E+00 8.2666238549E+00 + 3.9771117681E+00 4.0199890725E+00 8.1900712708E+00 + 7.9384942851E+00 4.0038272991E+00 8.3119714490E+00 + 5.7805045981E-02 7.8456795555E+00 8.2316044535E+00 + 4.0546611756E+00 7.9746201731E+00 8.2362199535E+00 + 7.9707833658E+00 8.0136404075E+00 8.2151277993E+00 +:V: + -1.8727587844E-03 1.1622255692E-02 7.5667698356E-03 + -8.2856802785E-04 -2.7081888923E-03 8.9031729194E-03 + 1.0914821629E-02 -8.4009850803E-03 -6.9615553030E-03 + -7.8590341476E-03 -3.9966597373E-03 -9.8439212710E-03 + 4.1774249043E-03 6.8397147721E-03 -1.5046005339E-03 + -5.4536992607E-03 4.8545774362E-03 -1.9161907050E-03 + -1.7596321987E-02 -1.1036691355E-02 3.4828954940E-03 + -4.7233247735E-04 1.1321742872E-03 6.3576059847E-03 + 7.1340753702E-03 -8.4120782476E-03 1.5600591810E-03 + -1.0367902528E-02 -1.8542415455E-03 -1.3113769483E-02 + -1.2795830940E-03 -2.5537391629E-04 -7.0244263000E-03 + 2.8439145138E-04 -8.5451094616E-03 6.9455740331E-03 + 9.2515688780E-03 -2.0947498940E-03 6.1962559317E-03 + 1.3649869446E-02 5.6124715275E-03 -2.0373580775E-03 + -1.6146490699E-02 9.2526758252E-03 -7.4287191114E-03 + -5.6220309689E-04 -1.5244958275E-02 -2.5615213179E-03 + -8.2536738709E-03 1.0508380082E-02 -1.5361192524E-03 + -4.3745744454E-03 -4.2059164170E-04 -9.1321317021E-03 + 6.0747960641E-03 -1.1687904131E-02 2.7171325767E-03 + 9.2536713013E-03 5.2697278914E-03 -8.8218943218E-03 + -3.1771303108E-03 -1.2460666221E-02 2.1292918282E-03 + 9.7587984233E-03 -4.3721429127E-03 -6.1638496265E-03 + 2.4601750721E-04 3.3494497633E-04 -9.0719159873E-03 + -1.4099485501E-03 6.9938317536E-04 -3.2805900593E-03 + -4.5247610170E-03 4.4988163011E-03 -3.2758506004E-04 + 1.6980210487E-03 -8.1597151510E-03 -1.0222922810E-02 + -7.1541640243E-03 -1.8588767504E-03 -1.0879615128E-03 + 6.1931645266E-03 -7.2576212048E-03 1.2532417832E-02 + -8.1708445947E-03 -2.0835642442E-03 8.4045706389E-03 + 7.2017897979E-03 1.1799933205E-02 2.4695814576E-03 + 1.1828226852E-03 1.0645950102E-02 5.2348953209E-03 + -5.5228499279E-03 4.0075631075E-03 -9.0977405125E-03 + 1.5825154151E-03 3.5765135119E-03 -4.8404013092E-03 + -1.2269875930E-02 -7.8951375547E-03 -4.1181768715E-03 + -8.5169550592E-03 8.6190942614E-03 -2.3647167409E-03 + 2.9233447957E-03 -1.3229065880E-03 -5.6422885251E-03 + 2.8618586664E-03 5.0005053250E-03 -2.5611003438E-03 + 8.1038443635E-03 1.1782422457E-02 2.7413202566E-03 + -5.5398783180E-03 3.5095367157E-03 -1.0550476234E-02 + -8.8188398767E-03 -5.1781834005E-03 -1.1108888187E-03 + -2.7748164988E-03 3.9544009258E-03 4.2780980304E-03 + -6.1074723237E-04 -2.2635590952E-03 -4.1675264390E-03 + 2.9306350708E-03 -4.7964077640E-03 4.2440747941E-03 + 9.1946293638E-03 5.8834975611E-03 4.2422290684E-03 + 8.0681385775E-03 -4.5006437082E-03 1.1110640481E-02 + -8.2785637873E-03 5.0758353516E-03 -1.8409281558E-03 + 4.2366569669E-04 3.6102819679E-03 -1.6185782482E-03 + 2.1983942203E-03 2.5612161527E-03 1.0109801330E-02 + 1.7780010100E-02 -3.3668115428E-04 4.1263489911E-04 + -3.6395160398E-03 4.1414150915E-03 1.1675489297E-03 + 6.8375279453E-03 2.7885889335E-03 4.6486650356E-05 + 1.2748991523E-03 -3.8468286299E-03 1.3920969900E-03 + 1.0152484181E-02 7.9425338649E-03 -1.1159723529E-02 + -6.3878540587E-03 2.6754659128E-03 -1.1384824716E-03 + 9.0563987242E-04 1.4705316612E-03 1.5040162039E-03 + -1.6219342812E-03 4.2558458085E-04 -3.0791638886E-04 + 1.5632743841E-03 -2.4195686740E-03 -4.4645634995E-03 + -1.5028814811E-03 -4.0236080984E-04 -1.5928595173E-03 + -8.2818918354E-04 -1.0090395763E-03 1.7154749060E-03 + -2.8174586851E-03 8.4715132679E-04 -8.3581600449E-04 + 1.3547295891E-03 2.4408861701E-03 1.6572422391E-03 + -5.1789196783E-03 -2.4771724559E-04 4.3713465036E-04 + 1.5598680875E-03 -1.7591860551E-03 -2.9736973248E-03 + -7.9668740700E-05 -1.7681898646E-03 3.2454433292E-03 + 2.3784438332E-03 -7.8585267005E-04 9.1093926960E-04 + -2.0954935148E-03 1.7392247167E-03 2.1712499739E-03 + -9.4614985354E-04 1.0640201880E-04 1.1379777536E-03 + -1.1350781269E-03 -3.2626605740E-03 -4.7077456885E-03 + 1.0637641106E-03 3.1726682341E-03 3.7149012741E-03 + 1.8662571220E-03 2.6257709079E-04 1.2868253035E-03 + 1.1792855283E-03 2.7802689303E-03 6.1356074321E-04 + -1.4903190091E-03 4.9796073907E-04 8.2909079223E-04 + -3.2252547191E-04 -4.4032444270E-04 5.4082379000E-03 + 3.8192138036E-03 1.7036009034E-03 -3.6249246086E-03 + 3.3512280023E-03 5.4934257076E-04 -3.0435840926E-03 + -8.7464072289E-04 -1.1684295472E-03 1.3344644234E-03 + -8.0142333953E-04 7.3203028062E-04 -1.2907693969E-03 + -2.1525006575E-03 1.2484051455E-04 2.9054148294E-03 + 2.0051276375E-03 -5.3318638539E-03 1.2977246457E-04 + 1.8843472571E-03 -8.9010006665E-04 3.0563190562E-04 + -1.0197055634E-03 4.6579822514E-04 -4.2260299860E-04 +:F: + -3.1328552996E-02 -3.7752973703E-01 -5.3491990148E-02 + 1.6427564760E-02 9.1174823300E-02 -1.2391572935E-01 + 4.5739121441E-02 4.0047145343E-02 -1.0702464943E-01 + 3.2813439800E-02 -3.3861071113E-01 -1.6350975365E-01 + 7.7060128329E-02 -2.0632325879E-01 -6.3057841390E-02 + -1.5956897667E-01 -5.4627635159E-01 -2.2918076118E-02 + -1.7222247639E-01 7.6047612185E-02 -2.3326971423E-01 + 1.0470484371E-01 -3.2841505470E-01 -1.3573593543E-01 + 2.6455817275E-02 1.2523230374E-01 -1.7201125070E-01 + -3.5907063287E-02 -2.8909887856E-01 -1.6942899763E-01 + -2.2340073065E-03 -1.4708662781E-01 -1.1746816268E-01 + 2.3005559637E-02 1.6851060658E-01 -2.3986587395E-01 + 1.0982704910E-01 -2.8751923293E-01 -1.1032965436E-01 + 5.9326578479E-02 -2.5187808628E-01 -1.1165788457E-01 + -2.2897063095E-01 -2.0611833133E-01 -2.3041329358E-01 + -1.9482554480E-02 1.3487097603E-01 -2.2633521595E-01 + -9.8415098390E-02 -1.9735907080E-01 -9.2922309412E-02 + -1.4425675223E-03 -1.4767293616E-01 -6.8090459824E-02 + 1.3708938553E-02 7.0671868514E-02 -1.6844084103E-01 + 9.4088911604E-02 -2.0388722361E-01 -1.3437217820E-01 + -8.3691833704E-02 3.0417939011E-01 -3.4311910719E-01 + 7.4199648037E-02 -1.9660169523E-01 -1.3383918249E-01 + -2.3358374025E-02 -8.0760587890E-02 -6.8557738373E-02 + 2.8757201287E-02 -2.0141011819E-01 -8.9417427137E-02 + 1.4331997637E-02 -2.6352625767E-01 -5.4026783420E-02 + -4.4579299146E-03 -1.1616378355E-02 -8.8434044034E-02 + -5.4792782582E-02 -8.6843820549E-02 -1.4501477531E-01 + 7.7695150748E-02 9.4421014375E-02 -4.3054718670E-02 + -1.0970157724E-01 3.3374477319E-01 -8.7574774365E-02 + 7.9163517703E-02 -4.6698507728E-01 -4.5089009459E-01 + 5.7634634959E-02 -3.0669731170E-02 -3.4273345601E-01 + -2.1146557995E-02 7.3854480158E-02 -1.2278856988E-01 + -8.2278733672E-03 2.7771481332E-02 -7.6619177818E-02 + -7.7479517083E-02 4.3592011910E-01 4.9032440000E-03 + -8.1794560795E-02 6.0285460124E-02 -1.6262485271E-01 + 1.5126664516E-01 5.0110750200E-01 -1.7019089806E-01 + 1.0945306588E-02 -1.6671682095E-02 -9.3782456044E-02 + 1.2216913007E-01 -8.2731757603E-02 -2.5316095974E-01 + -1.2782770678E-02 1.3792005719E-01 -7.4980544252E-02 + -5.2191517052E-03 2.9438455747E-01 3.8079403728E-02 + -2.2889818457E-02 -1.3838177235E-01 -1.9983216327E-01 + -3.0597578385E-03 1.4495211143E-01 -1.0167847148E-01 + -6.3282725273E-02 3.5870147292E-01 -1.0890140033E-01 + 3.1612258739E-03 1.3817850222E-01 -8.8453126676E-02 + 2.3048809825E-01 1.3147665695E-01 6.3536203615E-02 + -5.1065337629E-02 1.7613898055E-01 -1.0940824937E-01 + -1.5633122213E-02 -1.2727828684E-02 -8.3761736240E-02 + 2.9979392928E-02 -8.3544723512E-02 -1.1334926891E-01 + 6.0149740450E-02 4.3302650275E-02 -7.9026481729E-02 + -8.9981970763E-02 1.0640159041E-01 -7.0384887444E-02 + 3.6088903470E-02 3.2297897300E-02 -8.6384281567E-02 + -5.2140396111E-02 1.6523132577E-01 -6.7066381741E-02 + 4.5994930869E-02 3.6048693847E-02 -8.9759657462E-02 + -4.2441778758E-02 1.4433752242E-01 -9.4274012992E-02 + -7.8680859302E-03 -4.3201352710E-03 7.8826811835E-02 + 1.6988310316E-02 -8.2531218467E-02 2.5719750144E-01 + -1.0658362656E-01 4.0826629707E-01 5.8528628428E-01 + 6.1540848465E-03 3.3823019399E-01 4.7887232418E-01 + -1.0144521752E-03 2.3314813401E-02 1.1108747230E-01 + 6.1976660129E-04 -2.8954204722E-02 1.8298234194E-01 + 9.5710885003E-02 -1.8920144725E-01 2.6293154716E-01 + 1.8438605821E-02 8.9788373999E-03 2.9837763234E-01 + -2.8070746894E-02 -4.9792988167E-02 2.9275156476E-01 + 1.2228713708E-02 2.1809871543E-02 1.6629338917E-01 + -4.8573343104E-02 2.6322212859E-01 3.4393178543E-01 + 3.6025431145E-03 -2.8357493549E-01 3.6301570367E-01 + -1.4975183534E-02 -1.1324220676E-01 1.9981136608E-01 + -1.3907902409E-02 2.9977813362E-01 3.1085441674E-01 + 1.3680069597E-02 -6.1182152807E-02 8.9244187510E-02 + -5.9438068875E-03 -8.6120299241E-02 3.1747590720E-01 + -3.2330295504E-02 1.3418989843E-01 1.5339543501E-01 + 8.0544338264E-03 9.5523333570E-02 1.6135082223E-01 + 4.0897572315E-03 -5.0939788644E-02 3.0845699846E-01 + -1.9441755618E-03 3.0145759259E-02 1.9233381418E-01 + 7.1738833592E-02 -1.2306866803E-01 5.0441629874E-01 + -4.4127121131E-02 -4.8752327129E-02 1.2979711096E-01 + -3.8046844430E-03 1.2895560275E-01 2.1973065899E-01 + -5.8706729453E-03 -6.0860161532E-03 1.3802138770E-01 + 5.1593009898E-03 9.1198430865E-02 1.6704220167E-01 + -2.3001784590E-02 1.3874921561E-02 2.0057395621E-01 + 2.9086864436E-02 2.3313522538E-02 2.1677171939E-01 +:STRIO: + -2.4118169368E+02 -4.2428880355E+00 -1.1664559257E+01 + -4.2428880355E+00 -1.9429519016E+02 -6.0618896538E+00 + -1.1664559257E+01 -6.0618896538E+00 -2.1138716893E+02 +:STRESS: + -9.7260327792E+01 2.6725017229E+00 -7.5402665793E-01 + 2.6725017229E+00 -4.9767684991E+02 -1.7315095558E+01 + -7.5402665793E-01 -1.7315095558E+01 -2.6983124975E+02 +:PRESIO: 2.1562135092E+02 +:PRES: 2.8825614248E+02 +:PRESIG: 2.1831661781E+02 +:MIND: +H - H: 8.9754550304E-01 +O - O: 3.8134923068E+00 +H - O: 1.4125265864E+00 +:MDSTEP: 9 +:MDTM: 0.17 +:TWIST: 0 +:TEL: 50000 +:TIO: 50054.4123387865 +:TEN: -2.4692828483E+01 +:KEN: 2.3483391377E-01 +:KENIG: 2.3776933769E-01 +:FEN: -2.4927662397E+01 +:UEN: -2.4712833338E+01 +:TSEN: -2.1482905934E-01 +:TENX: -2.4695890565E+01 +:R: + 1.1941071454E+01 1.8495191912E+00 1.1367897764E+01 + 3.9713949488E+00 1.3422420486E+00 1.1415497339E+01 + 8.3562538980E+00 1.1557301555E+00 1.0893135574E+01 + 1.1739542305E+01 5.3320626682E+00 1.0801709115E+01 + 4.1315731944E+00 5.6800082962E+00 1.1069217918E+01 + 7.8305566944E+00 5.6396504788E+00 1.1053715863E+01 + 1.1434166509E+01 9.0678751501E+00 1.1247510956E+01 + 3.9775693838E+00 9.5009394693E+00 1.1334163513E+01 + 8.2339244297E+00 9.1491078616E+00 1.1177789242E+01 + 1.1661549566E+01 1.4007646342E+00 2.6941550816E+00 + 3.9581329205E+00 1.4406375225E+00 2.8917774483E+00 + 8.0084051049E+00 1.1450108988E+00 3.3579224646E+00 + 2.9751132578E-01 5.3910751538E+00 3.3268330664E+00 + 4.4454604949E+00 5.6425984425E+00 3.0550781932E+00 + 7.4896156197E+00 5.7705326990E+00 2.8895287785E+00 + 1.1983455546E+01 8.9217387392E+00 3.0450463471E+00 + 3.7363678573E+00 9.8008696480E+00 3.0703767470E+00 + 7.8562751236E+00 9.4353860708E+00 2.8180851696E+00 + 2.0024020868E-01 1.0453418837E+00 7.2157368431E+00 + 4.2976346158E+00 1.6290277166E+00 6.8338137815E+00 + 7.9008223122E+00 1.0049108136E+00 7.2058384028E+00 + 3.1581596795E-01 5.3095836429E+00 6.9214460015E+00 + 4.0106493048E+00 5.4543545712E+00 6.8201690807E+00 + 7.9516171034E+00 5.4765361699E+00 7.0127841359E+00 + 1.1850422843E+01 9.6069455847E+00 7.1071468546E+00 + 4.0563870538E+00 9.1680261439E+00 6.7845768799E+00 + 7.7691411465E+00 9.3833966098E+00 7.0899880122E+00 + 1.9653171113E-01 1.0316257953E+01 1.1530302846E+01 + 3.7382625015E+00 1.0468423498E+01 1.1398504843E+01 + 8.2339785400E+00 1.0983491668E+01 1.1222645757E+01 + 3.5474195728E-02 2.9116727230E+00 1.1309212633E+01 + 3.8200652866E+00 2.6896613644E+00 1.0825164179E+01 + 8.0536841783E+00 2.6802624168E+00 1.0960530713E+01 + 1.1601550064E+01 6.2686314956E+00 1.0978449611E+01 + 3.7259618028E+00 6.8417650093E+00 1.1048436558E+01 + 8.0873875400E+00 6.4808212585E+00 1.0940278847E+01 + 9.3361215971E-02 1.0732695964E+01 3.0366405678E+00 + 4.2581356581E+00 1.0955077650E+01 3.2209725913E+00 + 7.8187851114E+00 1.0668127195E+01 2.7718934843E+00 + 1.1710395240E+01 2.3675561300E+00 3.0747830492E+00 + 3.9102609116E+00 2.7002097286E+00 3.2676333670E+00 + 7.9805274167E+00 2.4770558678E+00 2.9845703549E+00 + 1.0081698635E-01 6.3770174489E+00 3.2619518887E+00 + 4.3032287778E+00 6.7454143767E+00 3.2603909711E+00 + 8.2449995797E+00 6.3935181071E+00 3.4729906751E+00 + 1.1731484107E+01 1.0716731502E+01 7.0618746293E+00 + 4.0153564583E+00 1.0684719428E+01 7.0665596805E+00 + 8.0700125875E+00 1.0652020486E+01 7.4553275340E+00 + 5.8056095022E-01 2.5500887524E+00 7.1341332539E+00 + 3.8874231975E+00 2.6888590171E+00 7.1574481750E+00 + 8.2225359821E+00 2.6546406792E+00 7.1224052837E+00 + 4.6125125302E-02 6.4222904025E+00 7.1649315474E+00 + 4.3307297782E+00 6.8228407428E+00 6.7535937775E+00 + 7.7930611928E+00 6.6398571909E+00 7.0837849329E+00 + 2.9932379488E-02 4.8521943428E-02 2.7785911216E-01 + 3.9465332795E+00 1.4627499966E-02 2.1647390771E-01 + 8.0527027906E+00 1.1917786314E+01 7.7235475902E-02 + 1.1950879686E+01 3.9842166808E+00 1.7238862816E-01 + 3.9728606181E+00 3.9666280141E+00 2.8450366047E-01 + 7.9075730518E+00 4.0283645265E+00 1.9974918388E-01 + 4.3887371841E-02 8.0828444210E+00 2.8112872886E-01 + 3.8293206563E+00 7.9921609575E+00 2.4062150705E-01 + 8.0520837871E+00 7.9427796963E+00 1.2847845554E-01 + 1.1997831636E+01 1.1942047769E+01 4.3346379309E+00 + 4.0788775171E+00 1.1972313541E+01 4.2563475135E+00 + 7.9313193506E+00 5.9808724331E-02 4.2977357523E+00 + 1.1969480915E+01 4.0047389557E+00 4.2649151823E+00 + 3.9629330422E+00 3.8902829205E+00 4.0712700533E+00 + 8.0353367119E+00 4.1054017255E+00 4.3508521878E+00 + 6.1667789233E-02 8.0098699456E+00 4.2689065641E+00 + 4.0392616194E+00 8.0907336704E+00 4.2481037721E+00 + 7.9512682110E+00 8.0158007752E+00 4.2550201087E+00 + 1.1989893701E+01 1.1986543190E+01 8.4047805249E+00 + 4.1261733056E+00 5.5930733584E-02 8.1080942335E+00 + 8.1103124933E+00 1.8992879503E-02 8.1247681997E+00 + 1.1972225128E+01 3.9620862655E+00 8.2721847200E+00 + 3.9737938711E+00 4.0230564483E+00 8.1847936562E+00 + 7.9295841945E+00 4.0043421826E+00 8.3240362820E+00 + 6.6105008033E-02 7.8236397481E+00 8.2321904760E+00 + 4.0624530228E+00 7.9709404574E+00 8.2375436155E+00 + 7.9665717201E+00 8.0155749977E+00 8.2134423237E+00 +:V: + -1.8771564688E-03 1.1322886765E-02 7.4754677822E-03 + -7.8495795592E-04 -2.6730687941E-03 8.7877484522E-03 + 1.0924702740E-02 -8.3981210185E-03 -7.1060108210E-03 + -7.7744587951E-03 -4.3060749142E-03 -9.9806866099E-03 + 4.2804098744E-03 6.6418478219E-03 -1.5898036030E-03 + -5.6738229300E-03 4.4078316685E-03 -1.9666002814E-03 + -1.7754236993E-02 -1.0987736432E-02 3.2286288016E-03 + -3.7426854915E-04 8.2690839415E-04 6.1670406420E-03 + 7.1330995080E-03 -8.3030722545E-03 1.3959600337E-03 + -1.0412802658E-02 -2.1004106788E-03 -1.3279258523E-02 + -1.2871387638E-03 -3.9504172846E-04 -7.2081824157E-03 + 3.2496386651E-04 -8.4262484515E-03 6.7746460329E-03 + 9.3562229771E-03 -2.3633940731E-03 6.0660574063E-03 + 1.3690250782E-02 5.3309735648E-03 -2.2378959614E-03 + -1.6354389454E-02 9.0711991562E-03 -7.7176016884E-03 + -6.0261090229E-04 -1.5150480610E-02 -2.7409577134E-03 + -8.3973323533E-03 1.0328136881E-02 -1.6459276512E-03 + -4.3406084496E-03 -6.2409392785E-04 -9.2050659406E-03 + 6.0854234761E-03 -1.1652245541E-02 2.5758928740E-03 + 9.3714673380E-03 5.0483705881E-03 -8.9899514368E-03 + -3.2376130861E-03 -1.2249665544E-02 1.8772927831E-03 + 9.8171305097E-03 -4.5910712813E-03 -6.3753299702E-03 + 1.9765034952E-04 2.3276041329E-04 -9.1168546343E-03 + -1.3103477181E-03 4.4863214213E-04 -3.3967127524E-03 + -4.4745132162E-03 4.1933552504E-03 -3.9944173071E-04 + 1.6380907132E-03 -8.1430025548E-03 -1.0308218514E-02 + -7.2048029582E-03 -1.9336080318E-03 -1.2743018358E-03 + 6.3556079548E-03 -7.2020258181E-03 1.2430820837E-02 + -8.3130993365E-03 -1.7792894614E-03 8.2567484277E-03 + 7.2252596365E-03 1.1490849935E-02 2.1356887984E-03 + 1.2760635384E-03 1.0719830234E-02 4.9693561320E-03 + -5.5172232087E-03 4.0809098505E-03 -9.2793069096E-03 + 1.4986309436E-03 3.6201444650E-03 -4.9535679385E-03 + -1.2299159455E-02 -7.5230970474E-03 -4.0890778354E-03 + -8.6338377985E-03 8.7403818979E-03 -2.5285342582E-03 + 3.0084595404E-03 -9.2243817645E-04 -5.8270010705E-03 + 2.8624914020E-03 4.9071016382E-03 -2.6643810238E-03 + 8.2340111036E-03 1.1779881043E-02 2.5539104683E-03 + -5.5345625930E-03 3.6708405122E-03 -1.0633563140E-02 + -8.8392635342E-03 -4.8531994072E-03 -1.0439406675E-03 + -2.7962842871E-03 3.9169660954E-03 4.1043867760E-03 + -6.0714651127E-04 -2.0859379059E-03 -4.3085674276E-03 + 2.8422404907E-03 -4.4671608654E-03 4.1233685642E-03 + 9.1669624918E-03 6.0159237672E-03 4.0690217333E-03 + 8.3973618507E-03 -4.3975364868E-03 1.1153967178E-02 + -8.3184562031E-03 5.2594405341E-03 -1.9514074505E-03 + 3.6424697186E-04 3.6128290070E-03 -1.6816294404E-03 + 2.2432088020E-03 2.5592689896E-03 1.0029316456E-02 + 1.7838859637E-02 -2.9601882206E-04 2.8753429624E-04 + -3.7508627049E-03 4.2635669197E-03 1.1187537615E-03 + 6.9216652268E-03 2.8174556110E-03 -7.3632524563E-05 + 1.1845186857E-03 -3.6462567520E-03 1.2879088837E-03 + 1.0187681932E-02 8.0215666814E-03 -1.1229039928E-02 + -6.3821494605E-03 2.8270160099E-03 -1.2388736690E-03 + 9.0625402876E-04 1.4717889317E-03 1.5206889000E-03 + -1.6239027851E-03 4.1962613263E-04 -2.7753784637E-04 + 1.5557494241E-03 -2.3907639651E-03 -4.4193414171E-03 + -1.5064230321E-03 -3.7020003350E-04 -1.5499256724E-03 + -8.3032910512E-04 -1.0060654783E-03 1.7450121427E-03 + -2.8242122449E-03 8.4331191285E-04 -8.0565610075E-04 + 1.3703245741E-03 2.4204179901E-03 1.6954169935E-03 + -5.1870799211E-03 -2.4971068913E-04 4.7247951571E-04 + 1.5589182493E-03 -1.7659779095E-03 -2.9416678240E-03 + -7.6993593428E-05 -1.7672090026E-03 3.2800155779E-03 + 2.3783092162E-03 -7.6272249421E-04 9.5396025994E-04 + -2.1015804995E-03 1.7123046885E-03 2.2193287730E-03 + -9.5013312079E-04 9.0210655082E-05 1.1678080623E-03 + -1.1402275784E-03 -3.2392939714E-03 -4.6818094382E-03 + 1.0686379654E-03 3.1682678802E-03 3.7432294277E-03 + 1.8692555682E-03 2.5697134526E-04 1.3276154418E-03 + 1.1777542073E-03 2.8019640426E-03 6.3734557183E-04 + -1.4929263768E-03 5.1649241476E-04 8.5666497996E-04 + -3.2295446860E-04 -4.4555224013E-04 5.4604703384E-03 + 3.8289462266E-03 1.7089350714E-03 -3.6008534160E-03 + 3.3651926653E-03 5.4144336129E-04 -3.0024204027E-03 + -8.8662458938E-04 -1.1782493856E-03 1.3637678466E-03 + -8.0235318624E-04 7.5141237445E-04 -1.2610358356E-03 + -2.1575290168E-03 1.2468488712E-04 2.9355549278E-03 + 2.0104413747E-03 -5.3298071265E-03 1.5622284453E-04 + 1.8848103442E-03 -8.9134302356E-04 3.4182981934E-04 + -1.0176434732E-03 4.6845531754E-04 -3.9179993549E-04 +:F: + 3.0404206640E-02 -1.9637015003E-01 -1.3631134640E-01 + 6.3998916881E-02 -1.8908959346E-02 -1.1360000583E-01 + -6.8298202487E-02 -4.1065049477E-03 -1.2373017839E-01 + 1.4612739086E-01 -1.9574400723E-01 -4.3011867049E-02 + 9.0334844555E-02 -1.6990130279E-01 -8.2602249464E-02 + -2.1099228664E-01 -2.6427419345E-01 -5.9491574071E-02 + -4.3351548020E-02 5.1359489711E-02 -2.3070189326E-01 + 7.1037615559E-02 -2.1741632836E-01 -2.2576155580E-01 + -5.4392358646E-02 9.9090411714E-02 -1.2490146689E-01 + -5.6815684766E-03 -1.4089976996E-01 -7.6049961206E-02 + -6.4728179003E-03 -9.9805955165E-02 -1.8279184942E-01 + 4.7942683784E-02 7.3787788584E-02 -8.8946274964E-02 + 4.1891288148E-02 -1.8147635275E-01 -1.4345852984E-01 + -3.7811572575E-02 -2.6823585440E-01 -2.3669872394E-01 + -8.0621541681E-02 -1.4988614683E-01 -2.5490111470E-01 + -5.0153140687E-02 8.8770842766E-02 -8.2652937705E-02 + -1.2617922604E-01 -1.6106916931E-01 -9.6282418633E-02 + 7.7781539499E-02 -2.1188251332E-01 -2.7781952639E-02 + -1.7165339601E-02 3.5533873282E-02 -9.2159584811E-02 + 8.0941138972E-02 -2.0825241475E-01 -1.3142859689E-01 + -1.1960299575E-02 1.1599696199E-01 -1.1185665299E-01 + -6.5395959396E-03 -1.7581137329E-01 -2.1877658271E-01 + -6.3369389560E-02 -1.0178899272E-01 2.2140332038E-02 + 1.5315644368E-01 -2.4609878163E-01 -1.0458376405E-01 + 9.1449548862E-02 -2.9501779537E-01 -7.2274493008E-02 + -1.0812138353E-01 7.1244026115E-02 -2.5366209521E-02 + -8.7836803825E-03 -3.8933495624E-02 -1.8163659982E-01 + 1.8780040682E-01 3.0887807861E-02 -1.8325612027E-01 + -1.1270615826E-01 2.1382260827E-01 -2.0559698934E-01 + -6.3971626447E-02 -1.2480486750E-01 -1.5065002884E-01 + 1.0346989057E-01 1.2265999467E-01 -1.4767585680E-01 + 5.1417348859E-02 4.1573499087E-02 -1.6597022756E-01 + -1.4643207884E-01 3.6511271441E-02 -1.0640717657E-01 + 7.0587787003E-02 2.5323985100E-01 6.1857851768E-02 + -9.4321020393E-02 1.2327112020E-01 -1.1937161376E-01 + -1.0974622517E-02 2.1435459570E-01 -1.3684311037E-01 + -2.0334764451E-02 -1.6743443037E-01 -8.0074329305E-02 + 7.9035409784E-02 3.4942909505E-02 -8.9453854140E-02 + 4.2564273271E-02 1.3541082811E-01 -3.3697181956E-02 + 1.3722538612E-03 3.0129702872E-01 8.4795866928E-02 + -5.0107705785E-03 5.7430984128E-02 -1.2412047864E-01 + 1.1692383644E-02 1.7853861194E-01 -1.3328056543E-01 + -1.0433201851E-01 2.4314199501E-01 -1.2087261125E-01 + -8.6027914118E-02 7.5191095367E-02 -2.3447359191E-01 + 3.2405929304E-01 6.8011593489E-02 -2.7467746089E-02 + 1.0687963049E-02 1.3101079133E-01 -7.9867309261E-02 + -9.1357402005E-02 3.9860520429E-03 -2.2172756737E-02 + 4.1465743652E-02 7.0681740803E-02 -6.6600834265E-02 + -2.1035089327E-02 3.0086473545E-02 -1.4447135711E-01 + -9.4226087756E-02 9.5135883911E-02 -2.0487326978E-02 + 8.8091070978E-02 8.6809067355E-03 -1.2692942807E-01 + -1.1291629990E-01 2.0479944473E-01 -1.2292148356E-01 + -2.0831206128E-02 7.5014853001E-02 7.7546112737E-03 + 7.6028100624E-02 1.1474983080E-01 -7.9681161968E-02 + -9.9005706183E-03 -2.0866374983E-02 1.1229796568E-01 + 2.5907511915E-03 -1.3874221046E-02 1.7998826717E-01 + -4.5099048822E-02 6.8351006557E-02 1.8241285853E-01 + -1.2221748515E-02 1.2683285143E-01 1.7277999532E-01 + -4.9832543355E-03 4.8049209507E-02 2.5519948342E-01 + -1.3604527489E-02 -4.9883181462E-02 2.6652509056E-01 + 8.4579009499E-02 -1.7053022788E-01 2.2680481068E-01 + 1.7653366084E-02 -2.9849348606E-02 1.8707129096E-01 + -3.0832822795E-02 5.3892971613E-03 2.4548965682E-01 + 2.7803498648E-02 4.3609580662E-02 2.2632196657E-01 + -2.2724342907E-02 8.5739813916E-02 2.3589099426E-01 + -2.8257678910E-02 -1.4662519352E-01 2.5132510190E-01 + -1.3563471695E-02 -1.1808805146E-01 1.8745727804E-01 + -2.5556013336E-02 1.2478670332E-01 1.9209680362E-01 + 2.3980027984E-02 -9.3417815679E-02 2.0165921634E-01 + -6.2467413922E-03 -5.5724826380E-04 2.1993395687E-01 + -2.3664623453E-02 9.0488859276E-02 1.6396093845E-01 + -1.3208633523E-03 1.5116022810E-01 2.0312959749E-01 + -7.2577205362E-04 -9.9005476308E-03 2.6997998466E-01 + 2.7687505472E-02 -4.6669947430E-03 2.5273301818E-01 + 2.7315363433E-02 -4.3039085078E-03 1.6461521431E-01 + -9.9270634475E-02 -5.5569930551E-02 2.4431156200E-01 + 1.4082607835E-02 1.2288516494E-01 2.3704226379E-01 + -2.1991945091E-03 2.4966849829E-04 2.0204216796E-01 + 1.1233285174E-02 9.3369705826E-02 2.0200285679E-01 + -2.5453799334E-02 -5.4229644914E-03 3.0073621658E-01 + 2.9733161040E-02 5.4811322946E-04 2.2974430520E-01 +:STRIO: + -2.4418166005E+02 -3.8233186965E+00 -1.2040854275E+01 + -3.8233186965E+00 -1.9092572409E+02 -6.1826665648E+00 + -1.2040854275E+01 -6.1826665648E+00 -2.1251956509E+02 +:STRESS: + -9.6426825438E+01 2.1493295944E+00 -1.3849678364E+00 + 2.1493295944E+00 -4.7604270408E+02 -1.2752587083E+01 + -1.3849678364E+00 -1.2752587083E+01 -2.6679447803E+02 +:PRESIO: 2.1587564975E+02 +:PRES: 2.7975466918E+02 +:PRESIG: 2.1857409537E+02 +:MIND: +H - H: 8.8679102411E-01 +O - O: 3.7867359924E+00 +H - O: 1.3639473159E+00 +:MDSTEP: 10 +:MDTM: 19.23 +:TWIST: 0 +:TEL: 50000 +:TIO: 50026.5761159445 +:TEN: -2.4690064673E+01 +:KEN: 2.3470331811E-01 +:KENIG: 2.3763710959E-01 +:FEN: -2.4924767992E+01 +:UEN: -2.4710205307E+01 +:TSEN: -2.1456268498E-01 +:TENX: -2.4693951477E+01 +:R: + 1.1933374154E+01 1.8959186106E+00 1.1398515547E+01 + 3.9682955886E+00 1.3311363179E+00 1.1451598476E+01 + 8.4013036418E+00 1.1209674115E+00 1.0863441423E+01 + 1.1707710082E+01 5.3137876240E+00 1.0760306828E+01 + 4.1494966866E+00 5.7070982023E+00 1.1062446716E+01 + 7.8065861310E+00 5.6572759003E+00 1.1045439189E+01 + 1.1360594850E+01 9.0225251340E+00 1.1260334730E+01 + 3.9761859253E+00 9.5038553432E+00 1.1359158550E+01 + 8.2633160906E+00 9.1149786448E+00 1.1183275303E+01 + 1.1618445981E+01 1.3917447437E+00 2.6390257152E+00 + 3.9527914046E+00 1.4387704540E+00 2.8615230214E+00 + 8.0098614623E+00 1.1103130601E+00 3.3857503441E+00 + 3.3632684246E-01 5.3808725390E+00 3.3516017778E+00 + 4.5020256155E+00 5.6640347978E+00 3.0452663833E+00 + 7.4217500761E+00 5.8077223566E+00 2.8569984302E+00 + 1.1980845082E+01 8.8592494914E+00 3.0335113107E+00 + 3.7013242471E+00 9.8432347485E+00 3.0633414515E+00 + 7.8384938156E+00 9.4323102730E+00 2.7799280126E+00 + 2.2538301409E-01 9.9720515472E-01 7.2261819223E+00 + 4.3366041072E+00 1.6494342158E+00 6.7963055711E+00 + 7.8873965521E+00 9.5448911694E-01 7.2133466825E+00 + 3.5642609155E-01 5.2901756182E+00 6.8945543366E+00 + 4.0113197283E+00 5.4550808640E+00 6.7824931569E+00 + 7.9465510884E+00 5.4778198975E+00 6.9984844027E+00 + 1.1832119222E+01 9.6236119007E+00 7.1053256588E+00 + 4.0629141592E+00 9.1344945154E+00 6.7418602690E+00 + 7.7393057165E+00 9.3753043148E+00 7.0842919165E+00 + 2.2326966374E-01 1.0286526352E+01 1.1581317653E+01 + 3.7035988244E+00 1.0461558107E+01 1.1432194463E+01 + 8.2637292827E+00 1.1030752726E+01 1.1231133041E+01 + 4.0995645166E-02 2.9563191254E+00 1.1329433148E+01 + 3.7973535362E+00 2.7066457894E+00 1.0786378158E+01 + 8.0595450000E+00 2.6953283154E+00 1.0939784143E+01 + 1.1550817859E+01 6.2380887697E+00 1.0961672126E+01 + 3.6900136349E+00 6.8782214617E+00 1.1037695110E+01 + 8.0998116326E+00 6.4775029360E+00 1.0915846986E+01 + 1.0515947559E-01 1.0752612868E+01 3.0254284237E+00 + 4.2923936814E+00 1.1003906600E+01 3.2313330005E+00 + 7.7959810010E+00 1.0683633078E+01 2.7278111383E+00 + 1.1673819708E+01 2.3481738557E+00 3.0706603701E+00 + 3.8986776380E+00 2.7165526290E+00 3.2843292841E+00 + 7.9780421317E+00 2.4688393761E+00 2.9664303827E+00 + 1.1233593600E-01 6.3590973246E+00 3.2787339160E+00 + 4.3409633571E+00 6.7704845416E+00 3.2766836884E+00 + 8.2805038869E+00 6.3754784790E+00 3.5190841980E+00 + 1.1697085468E+01 1.0738801103E+01 7.0536134012E+00 + 4.0166511501E+00 1.0699679350E+01 7.0595491371E+00 + 8.0793919694E+00 1.0662775792E+01 7.4966759323E+00 + 6.5433293227E-01 2.5489337921E+00 7.1349868674E+00 + 3.8716820255E+00 2.7067239843E+00 7.1620301275E+00 + 8.2513843203E+00 2.6663201066E+00 7.1218051428E+00 + 5.0764094167E-02 6.4076781075E+00 7.1699750791E+00 + 4.3728400569E+00 6.8562102684E+00 6.7071437047E+00 + 7.7668274788E+00 6.6518230615E+00 7.0784727523E+00 + 3.3679747787E-02 5.4606400712E-02 2.8418494567E-01 + 3.9398139884E+00 1.6359935678E-02 2.1537813548E-01 + 8.0591275937E+00 1.1907912858E+01 5.9000762332E-02 + 1.1944642211E+01 3.9827218782E+00 1.6602533620E-01 + 3.9694230820E+00 3.9624787828E+00 2.9179966156E-01 + 7.8958818830E+00 4.0318397120E+00 1.9649330334E-01 + 4.9582844429E-02 8.0928106519E+00 2.8821117502E-01 + 3.8078606043E+00 7.9911188563E+00 2.4263153932E-01 + 8.0585258835E+00 7.9354732884E+00 1.1637714704E-01 + 1.1997521167E+01 1.1934747465E+01 4.3482776368E+00 + 4.0887128010E+00 1.1969182357E+01 4.2603643185E+00 + 7.9226142901E+00 6.6851638210E-02 4.3069934399E+00 + 1.1965545091E+01 4.0050776659E+00 4.2698027430E+00 + 3.9582070533E+00 3.8769146060E+00 4.0519520295E+00 + 8.0397659862E+00 4.1184853105E+00 4.3664015435E+00 + 6.9401330448E-02 8.0109331836E+00 4.2744649571E+00 + 4.0441284794E+00 8.1023552990E+00 4.2507892832E+00 + 7.9450897815E+00 8.0179824199E+00 4.2586246861E+00 + 1.1988557035E+01 1.1984696501E+01 8.4274562020E+00 + 4.1420264006E+00 6.3001297837E-02 8.0932671991E+00 + 8.1242463698E+00 2.1232224609E-02 8.1123917876E+00 + 1.1968527003E+01 3.9571941401E+00 8.2778998621E+00 + 3.9704776916E+00 4.0262019564E+00 8.1796446801E+00 + 7.9206552426E+00 4.0048582280E+00 8.3362434234E+00 + 7.4427927470E-02 7.8016112463E+00 8.2328961469E+00 + 4.0702453052E+00 7.9672503041E+00 8.2390462964E+00 + 7.9623692100E+00 8.0175137247E+00 8.2118882898E+00 +:V: + -1.8868822965E-03 1.1004483353E-02 7.3902487556E-03 + -7.3989115602E-04 -2.5839831496E-03 8.6525546780E-03 + 1.0934983699E-02 -8.3717918685E-03 -7.2471306385E-03 + -7.6794929508E-03 -4.6151337783E-03 -1.0126444305E-02 + 4.3869175453E-03 6.4545344918E-03 -1.6711962651E-03 + -5.9307766962E-03 3.9466484486E-03 -1.9993159283E-03 + -1.7923522502E-02 -1.0918285641E-02 2.9703617346E-03 + -2.5470876215E-04 5.2385385973E-04 5.9703184875E-03 + 7.1397921421E-03 -8.1494314995E-03 1.2094269187E-03 + -1.0459009692E-02 -2.3266076077E-03 -1.3445733237E-02 + -1.2951521751E-03 -5.2206822792E-04 -7.3877321934E-03 + 3.7574230855E-04 -8.2221509733E-03 6.5418417160E-03 + 9.4814337572E-03 -2.6271496506E-03 5.9354043515E-03 + 1.3732696410E-02 5.0535044727E-03 -2.4392740321E-03 + -1.6526423754E-02 8.9481627465E-03 -7.9742239585E-03 + -6.4767056890E-04 -1.5029348653E-02 -2.9519907821E-03 + -8.5438374060E-03 1.0159807352E-02 -1.7527332133E-03 + -4.3056578375E-03 -8.1536495809E-04 -9.2699421178E-03 + 6.1050948666E-03 -1.1587351471E-02 2.4190325218E-03 + 9.4915955382E-03 4.8476864862E-03 -9.1530581051E-03 + -3.3347947220E-03 -1.1936684063E-02 1.5334149698E-03 + 9.8789734101E-03 -4.7941736183E-03 -6.5845280431E-03 + 1.5061789292E-04 1.4506147367E-04 -9.1552192239E-03 + -1.2077168678E-03 2.0617492250E-04 -3.5092279172E-03 + -4.4208370084E-03 3.8903914337E-03 -4.6634294918E-04 + 1.5759920167E-03 -8.1086395058E-03 -1.0383103856E-02 + -7.2570614762E-03 -1.9894765983E-03 -1.4597998824E-03 + 6.5141146166E-03 -7.1586592128E-03 1.2330328919E-02 + -8.4748387421E-03 -1.4749863409E-03 8.1123504913E-03 + 7.3008764034E-03 1.1013179916E-02 1.6523748935E-03 + 1.3917918705E-03 1.0690541382E-02 4.6129876270E-03 + -5.5103208005E-03 4.1391191022E-03 -9.4503869722E-03 + 1.4163263653E-03 3.6495086576E-03 -5.0617387325E-03 + -1.2339027030E-02 -7.1388593937E-03 -4.0413920800E-03 + -8.7551063901E-03 8.8312789686E-03 -2.7033077335E-03 + 3.1292249499E-03 -5.1496884476E-04 -6.0261759584E-03 + 2.8633857230E-03 4.8024540055E-03 -2.7653908393E-03 + 8.3837390301E-03 1.1708956108E-02 2.3126766097E-03 + -5.5290527428E-03 3.8169182863E-03 -1.0708880803E-02 + -8.8577383469E-03 -4.5433857838E-03 -9.5973847846E-04 + -2.8243221035E-03 3.7827293757E-03 3.8849580079E-03 + -6.0348166573E-04 -1.9179542414E-03 -4.4458110634E-03 + 2.7401222575E-03 -4.1316497803E-03 3.9997183547E-03 + 9.1401809470E-03 6.1243350168E-03 3.8942472099E-03 + 8.6956505009E-03 -4.3538276432E-03 1.1175902003E-02 + -8.3635595828E-03 5.4290072673E-03 -2.0606832927E-03 + 3.0231146390E-04 3.5949159075E-03 -1.7451436740E-03 + 2.2861146302E-03 2.4941014635E-03 9.9401227303E-03 + 1.7893293654E-02 -2.6605261154E-04 1.6841917011E-04 + -3.8661957917E-03 4.3473139550E-03 1.0652345247E-03 + 7.0061686232E-03 2.8364919463E-03 -1.9016045232E-04 + 1.0898514987E-03 -3.4650908759E-03 1.1847489350E-03 + 1.0221611414E-02 8.0794039007E-03 -1.1288493620E-02 + -6.3797340233E-03 2.9625527733E-03 -1.3376654446E-03 + 9.0661927301E-04 1.4727323281E-03 1.5345802016E-03 + -1.6250810897E-03 4.0976059744E-04 -2.4590361905E-04 + 1.5405103200E-03 -2.3429368468E-03 -4.3554117201E-03 + -1.5113489209E-03 -3.2433251736E-04 -1.4951444947E-03 + -8.3250313699E-04 -1.0028649606E-03 1.7720766493E-03 + -2.8306768768E-03 8.3856447410E-04 -7.7572136757E-04 + 1.3881217981E-03 2.3982621438E-03 1.7323401596E-03 + -5.1946221215E-03 -2.5169440179E-04 5.0949368864E-04 + 1.5563075263E-03 -1.7750000937E-03 -2.9049731094E-03 + -7.4231972806E-05 -1.7658037834E-03 3.3123926357E-03 + 2.3751853914E-03 -7.3342058659E-04 1.0031020560E-03 + -2.1078160467E-03 1.6762966757E-03 2.2737339844E-03 + -9.5485920175E-04 7.1777492506E-05 1.1972689931E-03 + -1.1446434323E-03 -3.2034636134E-03 -4.6486847370E-03 + 1.0733394795E-03 3.1630952886E-03 3.7687452915E-03 + 1.8725813169E-03 2.5019409051E-04 1.3721378272E-03 + 1.1743531687E-03 2.8242370010E-03 6.6040456009E-04 + -1.4945188811E-03 5.3535987512E-04 8.8248833015E-04 + -3.2358244398E-04 -4.5169825600E-04 5.5134030745E-03 + 3.8386347732E-03 1.7149726215E-03 -3.5750776796E-03 + 3.3826420112E-03 5.2805211460E-04 -2.9480523216E-03 + -8.9876716830E-04 -1.1889942336E-03 1.3912588137E-03 + -8.0300769007E-04 7.7271879251E-04 -1.2308613573E-03 + -2.1620028601E-03 1.2433274439E-04 2.9641796786E-03 + 2.0157670314E-03 -5.3237843840E-03 1.8224957782E-04 + 1.8841837642E-03 -8.9207899491E-04 3.7714784310E-04 + -1.0143024350E-03 4.7160461673E-04 -3.6085993454E-04 +:F: + -4.1626317097E-02 -4.0512747368E-01 -3.8974895300E-02 + 1.8506702690E-02 1.8560899728E-01 -1.5459833613E-01 + 5.1401404842E-02 7.7848189116E-02 -1.0385820875E-01 + 4.7418433598E-02 -3.3889456705E-01 -1.8356017116E-01 + 8.4916346398E-02 -1.8389129394E-01 -5.6732175354E-02 + -2.2677500290E-01 -5.6837208739E-01 7.7568884310E-03 + -1.9996965034E-01 1.0724093184E-01 -2.3803349261E-01 + 1.4235046496E-01 -3.2307804996E-01 -1.4320163259E-01 + 4.3324131755E-02 2.0028689598E-01 -2.1063152496E-01 + -4.2826733293E-02 -2.5377794122E-01 -1.7667797763E-01 + -3.6082134557E-03 -1.2435867241E-01 -1.1266996692E-01 + 4.1129061627E-02 3.1553188134E-01 -3.4600688610E-01 + 1.5022467432E-01 -2.7901116238E-01 -1.0792622161E-01 + 6.9101582990E-02 -2.4134040015E-01 -1.1349041084E-01 + -1.7208099131E-01 -9.7648182950E-02 -1.7570344674E-01 + -2.7876294170E-02 1.7493943682E-01 -2.8305278698E-01 + -1.0681248309E-01 -1.7089069507E-01 -8.7972033643E-02 + -1.7914349687E-03 -1.2556081112E-01 -5.7743734353E-02 + 3.2500821056E-02 1.1711727199E-01 -1.9450841481E-01 + 1.0210567214E-01 -1.6414355464E-01 -1.2911985669E-01 + -1.5009433346E-01 4.7885955700E-01 -5.0446614175E-01 + 8.4713205029E-02 -1.6986815329E-01 -1.3198152155E-01 + -2.0735455241E-02 -5.4600071165E-02 -6.0899355996E-02 + 3.3198832410E-02 -1.8563600476E-01 -8.4171668618E-02 + 1.8203831012E-02 -2.5614475604E-01 -4.5170949923E-02 + -7.3552932942E-03 1.5934847402E-02 -7.4374241058E-02 + -6.0783737939E-02 -5.3997073301E-02 -1.4346975791E-01 + 7.3058506192E-02 6.9242851419E-02 -3.5075454447E-02 + -1.4759309329E-01 3.3195126523E-01 -7.7227967241E-02 + 1.7492739408E-01 -7.5988534670E-01 -7.1396281540E-01 + 9.7809682012E-02 -2.0912276004E-01 -5.0076084783E-01 + -2.1419786912E-02 4.8603680119E-02 -1.0779790385E-01 + -4.4555963239E-03 3.9564362453E-03 -6.9630166420E-02 + -1.0177735335E-01 4.5287141600E-01 3.5924336081E-02 + -9.3122459899E-02 9.9289405497E-03 -1.8266711435E-01 + 2.1562079089E-01 5.1175322931E-01 -1.9789059364E-01 + 1.2713876975E-02 -3.4070074422E-02 -9.0618188520E-02 + 1.6020134157E-01 -1.9870767846E-01 -3.4688206906E-01 + -1.4982322763E-02 1.1202674219E-01 -6.5763948385E-02 + -5.7256147382E-03 2.6414453752E-01 6.7996874310E-02 + -3.5753191574E-02 -3.0826252001E-01 -2.7850526368E-01 + -3.2352737986E-03 1.2629397355E-01 -9.6427520560E-02 + -8.6041295899E-02 3.6666334630E-01 -1.1183487709E-01 + 9.0101541169E-03 9.7855605627E-02 -8.8789984405E-02 + 1.7830442487E-01 2.3704971521E-02 3.0515701767E-02 + -6.3974680167E-02 1.5300270453E-01 -1.0778851167E-01 + -1.9731967466E-02 -4.7398368520E-02 -8.5137229442E-02 + 2.7463781462E-02 -1.9456794704E-01 -1.2395456038E-01 + 6.0255807310E-02 2.4047138428E-02 -6.7848572282E-02 + -9.8391115658E-02 3.9775924394E-02 -7.8092682817E-02 + 3.9612501739E-02 1.6039919072E-02 -7.9637170705E-02 + -5.8901004870E-02 1.2844699055E-01 -6.4300608668E-02 + 4.8274560650E-02 1.8257891039E-03 -7.7146241025E-02 + -5.1211327007E-02 1.1669489674E-01 -9.1660540259E-02 + -8.1080159406E-03 -3.4428031241E-03 4.4679722772E-02 + 2.2293747003E-02 -1.3593049396E-01 2.7307536009E-01 + -2.0949254457E-01 6.6699579603E-01 8.3178087245E-01 + -1.8728270757E-02 5.2925603639E-01 6.3911731670E-01 + -4.4481336075E-03 2.2779125606E-02 8.1758663278E-02 + -5.3645563653E-03 -3.8594392205E-02 1.7607460509E-01 + 1.3130571486E-01 -2.0366698345E-01 2.5040563493E-01 + 8.5651357312E-03 8.2643629386E-03 3.2267214002E-01 + -4.5807901151E-02 -8.7455428812E-02 3.4699259584E-01 + 1.3096591470E-02 2.1358742119E-02 1.4630694853E-01 + -8.2088044787E-02 3.4684136897E-01 4.3252133179E-01 + -5.9473951148E-03 -4.0476191344E-01 4.5895532943E-01 + -2.8784704777E-02 -1.4408336309E-01 1.9803449675E-01 + -7.5611319065E-03 4.6311536759E-01 3.9452249510E-01 + 1.4993630371E-02 -6.0463576619E-02 6.2405648756E-02 + 5.3668331802E-03 -1.0155328640E-01 3.7380694847E-01 + -5.4377805814E-02 1.5191067788E-01 1.4483283486E-01 + 1.7019205134E-02 1.0163059232E-01 1.3903116016E-01 + 1.2525547600E-04 -6.5359193278E-02 3.3672023727E-01 + 1.1057351045E-02 4.6114108862E-02 2.0266045150E-01 + 1.3268975246E-01 -1.9831825238E-01 6.7857428349E-01 + -4.9256373518E-02 -6.5800252896E-02 1.0840074111E-01 + -2.8069339169E-03 1.5828652575E-01 2.2057371876E-01 + -5.7401404342E-03 -8.4001916827E-03 1.2648971520E-01 + 1.2473271535E-02 1.2773120161E-01 1.6092370018E-01 + -3.1542552068E-02 1.7824106200E-02 1.8843383684E-01 + 4.3372054038E-02 3.1879397623E-02 2.1645205213E-01 +:STRIO: + -2.4734873680E+02 -3.3195761664E+00 -1.2271165812E+01 + -3.3195761664E+00 -1.8663778179E+02 -6.0118125933E+00 + -1.2271165812E+01 -6.0118125933E+00 -2.1328027282E+02 +:STRESS: + -1.0376033369E+02 6.6195957425E+00 9.8071456770E-01 + 6.6195957425E+00 -4.8862777282E+02 -2.1356921383E+01 + 9.8071456770E-01 -2.1356921383E+01 -2.8508505072E+02 +:PRESIO: 2.1575559714E+02 +:PRES: 2.9249105241E+02 +:PRESIG: 2.1845254210E+02 +:MIND: +H - H: 8.8065187444E-01 +O - O: 3.7599295798E+00 +H - O: 1.3173262178E+00 +:MDSTEP: 11 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49975.5817667721 +:TEN: -2.4692351856E+01 +:KEN: 2.3446407441E-01 +:KENIG: 2.3739487534E-01 +:FEN: -2.4926815930E+01 +:UEN: -2.4712253245E+01 +:TSEN: -2.1456268498E-01 +:TENX: -2.4696964767E+01 +:R: + 1.1925470193E+01 1.9405072821E+00 1.1429002371E+01 + 3.9652773255E+00 1.3208769662E+00 1.1487039037E+01 + 8.4466673467E+00 1.0865098809E+00 1.0833214307E+01 + 1.1676046148E+01 5.2939034745E+00 1.0717980892E+01 + 4.1678454336E+00 5.7333761602E+00 1.1055400008E+01 + 7.7815194037E+00 5.6722824522E+00 1.1037184970E+01 + 1.1285969902E+01 8.9775997655E+00 1.1272070723E+01 + 3.9754633818E+00 9.5052708369E+00 1.1383527746E+01 + 8.2929581922E+00 9.0817261236E+00 1.1187789116E+01 + 1.1575071601E+01 1.3815276035E+00 2.5829820661E+00 + 3.9474242466E+00 1.4363209190E+00 2.8306936494E+00 + 8.0115118455E+00 1.0770278962E+00 3.4120122087E+00 + 3.7590642433E-01 5.3693531589E+00 3.3759086198E+00 + 4.5590062008E+00 5.6843822055E+00 3.0349096055E+00 + 7.3529706088E+00 5.8445185664E+00 2.8235957045E+00 + 1.1978100427E+01 8.7974719564E+00 3.0206384765E+00 + 3.6657250629E+00 9.8848737258E+00 3.0558846674E+00 + 7.8206747619E+00 9.4286444094E+00 2.7414387420E+00 + 2.5071880991E-01 9.4953447903E-01 7.2357380684E+00 + 4.3761137348E+00 1.6691097200E+00 6.7581337831E+00 + 7.8732493134E+00 9.0621503116E-01 7.2185170989E+00 + 3.9749803354E-01 5.2699440987E+00 6.8670033151E+00 + 4.0118946549E+00 5.4555539793E+00 6.7444712135E+00 + 7.9416313686E+00 5.4782408807E+00 6.9837688756E+00 + 1.1813870149E+01 9.6391124096E+00 7.1032910030E+00 + 4.0694177887E+00 9.1009816853E+00 6.6987265254E+00 + 7.7091377689E+00 9.3669470709E+00 7.0779179858E+00 + 2.5039219999E-01 1.0257068192E+01 1.1632253393E+01 + 3.6681902071E+00 1.0456227906E+01 1.1465579985E+01 + 8.2943441915E+00 1.1074551665E+01 1.1236308047E+01 + 4.6981913192E-02 3.0000650555E+00 1.1347354081E+01 + 3.7745044408E+00 2.7238847380E+00 1.0747025784E+01 + 8.0653947537E+00 2.7104375567E+00 1.0918678867E+01 + 1.1499527599E+01 6.2096054454E+00 1.0945034271E+01 + 3.6535721784E+00 6.9147844495E+00 1.1026084867E+01 + 8.1132608314E+00 6.4765633547E+00 1.0890452769E+01 + 1.1703647561E-01 1.0772403972E+01 3.0137755568E+00 + 4.3274547152E+00 1.1051890516E+01 3.2400944368E+00 + 7.7730693846E+00 1.0699686524E+01 2.6833495164E+00 + 1.1637157026E+01 2.3299901684E+00 3.0668476678E+00 + 3.8869086407E+00 2.7314863741E+00 3.2997552669E+00 + 7.9755376645E+00 2.4611976953E+00 2.9478111679E+00 + 1.2347306980E-01 6.3428558337E+00 3.2950226586E+00 + 4.3788023044E+00 6.7960520608E+00 3.2925896767E+00 + 8.3168976064E+00 6.3575194643E+00 3.5653961025E+00 + 1.1662331899E+01 1.0761620025E+01 7.0448363338E+00 + 4.0178560525E+00 1.0714443180E+01 7.0521303532E+00 + 8.0889148112E+00 1.0672642402E+01 7.5375151990E+00 + 7.2850761686E-01 2.5478889563E+00 7.1355257898E+00 + 3.8554564288E+00 2.7248038030E+00 7.1662558266E+00 + 8.2804649086E+00 2.6780935737E+00 7.1208329848E+00 + 5.5136316839E-02 6.3936400794E+00 7.1747273770E+00 + 4.4152448689E+00 6.8896434733E+00 6.6602574117E+00 + 7.7403117996E+00 6.6643523909E+00 7.0727247476E+00 + 3.7428556656E-02 6.0698898828E-02 2.9054744277E-01 + 3.9330966627E+00 1.8015513134E-02 2.1444070905E-01 + 8.0654401531E+00 1.1898414268E+01 4.1223735511E-02 + 1.1938383438E+01 3.9815350105E+00 1.6002636281E-01 + 3.9659772535E+00 3.9583360511E+00 2.9915567694E-01 + 7.8841682379E+00 4.0352980079E+00 1.9333530655E-01 + 5.5364744139E-02 8.1026739111E+00 2.9545219312E-01 + 3.7863700938E+00 7.9900798790E+00 2.4483414081E-01 + 8.0649517652E+00 7.9281035080E+00 1.0445933997E-01 + 1.1997217865E+01 1.1927447618E+01 4.3620257030E+00 + 4.0985162023E+00 1.1966249418E+01 4.2646414368E+00 + 7.9138913486E+00 7.3668805670E-02 4.3165356094E+00 + 1.1961585877E+01 4.0053324317E+00 4.2748145312E+00 + 3.9534688159E+00 3.8637958035E+00 4.0328334511E+00 + 8.0442113775E+00 4.1315550662E+00 4.3820132091E+00 + 7.7150805898E-02 8.0119386190E+00 4.2802517765E+00 + 4.0489714940E+00 8.1140852377E+00 4.2535641784E+00 + 7.9389111183E+00 8.0202272777E+00 4.2623167646E+00 + 1.1987218233E+01 1.1982808425E+01 8.4503668559E+00 + 4.1579121922E+00 7.0110598266E-02 8.0785345093E+00 + 8.1382811065E+00 2.3358959425E-02 8.1003928934E+00 + 1.1964793874E+01 3.9522553346E+00 8.2836880300E+00 + 3.9671543829E+00 4.0294454996E+00 8.1746165564E+00 + 7.9117081610E+00 4.0053701999E+00 8.3485449338E+00 + 8.2771923514E-02 7.7796212365E+00 8.2336973655E+00 + 4.0780319717E+00 7.9635645033E+00 8.2406619774E+00 + 7.9581851890E+00 8.0194743543E+00 8.2104586346E+00 +:V: + -1.9022516208E-03 1.0685430451E-02 7.3266633444E-03 + -6.9313185569E-04 -2.4357348347E-03 8.4970442955E-03 + 1.0937661604E-02 -8.3111847897E-03 -7.4064948472E-03 + -7.5661000295E-03 -4.9385903467E-03 -1.0285885432E-02 + 4.4756387177E-03 6.2637296167E-03 -1.7492895341E-03 + -6.2034172448E-03 3.4888259503E-03 -2.0196845309E-03 + -1.8107604871E-02 -1.0816650271E-02 2.7122770273E-03 + -1.1321721052E-04 2.2993672043E-04 5.7643833208E-03 + 7.1529494741E-03 -7.9594748536E-03 1.0122245555E-03 + -1.0483443762E-02 -2.5778673098E-03 -1.3618750417E-02 + -1.3063895494E-03 -6.4151842438E-04 -7.5728570495E-03 + 4.3143625936E-04 -7.9781763994E-03 6.2876988148E-03 + 9.6168253537E-03 -2.8644988413E-03 5.8054740039E-03 + 1.3770836525E-02 4.7737909224E-03 -2.6289020505E-03 + -1.6669177704E-02 8.8490655000E-03 -8.2031348545E-03 + -6.8579109470E-04 -1.4874191648E-02 -3.1962257232E-03 + -8.6879841762E-03 1.0005912526E-02 -1.8424003760E-03 + -4.2611143423E-03 -1.0039020097E-03 -9.3322921141E-03 + 6.1314389009E-03 -1.1495947698E-02 2.2456753805E-03 + 9.6102707524E-03 4.6575424563E-03 -9.3086679318E-03 + -3.4393837012E-03 -1.1575239073E-02 1.1560206539E-03 + 9.9417082042E-03 -4.9936434876E-03 -6.7926607084E-03 + 1.0592816732E-04 6.8397594563E-05 -9.1939378953E-03 + -1.0938506957E-03 -4.8517485982E-05 -3.6250743321E-03 + -4.3565453078E-03 3.5799273596E-03 -5.1416228183E-04 + 1.5056320883E-03 -8.0455072642E-03 -1.0460441077E-02 + -7.3016423114E-03 -2.0193599996E-03 -1.6478445170E-03 + 6.6584299914E-03 -7.1453705092E-03 1.2238989388E-02 + -8.6384474348E-03 -1.1864913920E-03 7.9697016055E-03 + 7.3841787686E-03 1.0488684780E-02 1.1460549108E-03 + 1.5172767518E-03 1.0644817387E-02 4.2348009194E-03 + -5.4913922934E-03 4.1809457366E-03 -9.6152277881E-03 + 1.3292602408E-03 3.6474139313E-03 -5.1767670586E-03 + -1.2371922601E-02 -6.7433402332E-03 -3.9750641105E-03 + -8.8794358923E-03 8.9018553577E-03 -2.8959304985E-03 + 3.2599761028E-03 -1.1098657109E-04 -6.2306641583E-03 + 2.8640094516E-03 4.6807857165E-03 -2.8881827067E-03 + 8.5342380497E-03 1.1603462116E-02 2.0488987619E-03 + -5.5216177485E-03 3.9711348607E-03 -1.0777900779E-02 + -8.8687899058E-03 -4.2540311648E-03 -8.5570386336E-04 + -2.8585856917E-03 3.6027159270E-03 3.6541222236E-03 + -5.9716861039E-04 -1.7606709967E-03 -4.5715198047E-03 + 2.6282654592E-03 -3.7942671376E-03 3.8711315991E-03 + 9.1197691697E-03 6.2145408272E-03 3.7299831022E-03 + 8.9879336292E-03 -4.3510397715E-03 1.1197054382E-02 + -8.4103684859E-03 5.6035610330E-03 -2.1740259870E-03 + 2.3934785524E-04 3.5392439249E-03 -1.8182758982E-03 + 2.3224913000E-03 2.3752881532E-03 9.8378753551E-03 + 1.7933123327E-02 -2.5510945646E-04 6.1798384937E-05 + -3.9866962284E-03 4.4060491989E-03 1.0134034957E-03 + 7.0887712680E-03 2.8358880719E-03 -3.0500530442E-04 + 9.8662005665E-04 -3.2994455280E-03 1.0986281339E-03 + 1.0246327619E-02 8.1299438330E-03 -1.1359037786E-02 + -6.3741231938E-03 3.0904091403E-03 -1.4410212206E-03 + 9.0567929075E-04 1.4753065787E-03 1.5461937389E-03 + -1.6242771061E-03 3.9768355327E-04 -2.1307399628E-04 + 1.5215784035E-03 -2.2935796840E-03 -4.2859846909E-03 + -1.5170753613E-03 -2.7349815393E-04 -1.4369967560E-03 + -8.3533034496E-04 -9.9995177276E-04 1.7976004823E-03 + -2.8368159231E-03 8.3450064793E-04 -7.4438466199E-04 + 1.4064395346E-03 2.3724151033E-03 1.7691447053E-03 + -5.2002799524E-03 -2.5457508379E-04 5.4949349388E-04 + 1.5519250153E-03 -1.7846783124E-03 -2.8656767234E-03 + -7.2095551868E-05 -1.7610581662E-03 3.3426662875E-03 + 2.3683830561E-03 -7.0197317489E-04 1.0554823015E-03 + -2.1142192085E-03 1.6354690281E-03 2.3283829805E-03 + -9.5957448989E-04 5.0710953255E-05 1.2262258391E-03 + -1.1485650223E-03 -3.1632620003E-03 -4.6136607247E-03 + 1.0775164437E-03 3.1571060004E-03 3.7900029276E-03 + 1.8755988903E-03 2.4386339506E-04 1.4190601788E-03 + 1.1695829384E-03 2.8483358008E-03 6.8218281453E-04 + -1.4952210865E-03 5.5717840633E-04 9.0581044198E-04 + -3.2268734187E-04 -4.5837876745E-04 5.5685985022E-03 + 3.8483067700E-03 1.7230278299E-03 -3.5495233683E-03 + 3.4006413923E-03 5.1522042233E-04 -2.8882863365E-03 + -9.1243852478E-04 -1.1990499477E-03 1.4177995467E-03 + -8.0230189853E-04 7.9586211272E-04 -1.2008098617E-03 + -2.1652312941E-03 1.2516999696E-04 2.9919243496E-03 + 2.0199889602E-03 -5.3156537000E-03 2.0725227420E-04 + 1.8814204213E-03 -8.9367918744E-04 4.1243032635E-04 + -1.0097128682E-03 4.7434483499E-04 -3.2767840093E-04 +:F: + 1.9872564453E-02 -1.9330944887E-01 -9.5500944570E-02 + 6.6643414879E-02 8.5052853606E-02 -1.4671299005E-01 + -7.8653116147E-02 5.4214703470E-02 -1.5775777011E-01 + 1.7629829765E-01 -2.2164251659E-01 -6.9765211187E-02 + 5.9699289006E-02 -1.7362473038E-01 -7.6970223069E-02 + -2.3972732973E-01 -2.5568518837E-01 -3.8053887663E-02 + -7.4266719747E-02 1.0508866625E-01 -2.2868794265E-01 + 1.0950276654E-01 -2.0007550734E-01 -2.3974921738E-01 + -4.0870130891E-02 1.6068434247E-01 -1.4288699232E-01 + 3.0074295459E-02 -1.8532798826E-01 -9.1026273283E-02 + -1.2544349855E-02 -8.6103893836E-02 -1.9425241515E-01 + 5.6612342143E-02 1.4151883802E-01 -1.2417187031E-01 + 6.2307349087E-02 -1.3452789806E-01 -1.4003524002E-01 + -4.1606110028E-02 -2.6986304631E-01 -2.1590684442E-01 + -3.2898039996E-02 -1.0441085281E-01 -2.0721032611E-01 + -3.7881344047E-02 1.4440818751E-01 -1.4175580897E-01 + -1.2400164794E-01 -1.3196486057E-01 -6.6032134550E-02 + 9.3445318688E-02 -2.0665310138E-01 -2.5778956114E-02 + -3.6158015840E-03 7.9012322536E-02 -1.2023177593E-01 + 8.0729727408E-02 -1.8749677206E-01 -1.2025492740E-01 + -2.5761528468E-02 1.9753975373E-01 -1.6979071195E-01 + -2.2901042169E-03 -1.7010336051E-01 -2.1812405648E-01 + -5.9017078155E-02 -8.1881340090E-02 1.8979860649E-02 + 1.7241635160E-01 -2.6697489952E-01 -1.1115245254E-01 + 1.0883467308E-01 -3.0622806109E-01 -3.8330051059E-02 + -1.2212638859E-01 1.1983931207E-01 -3.2488589538E-02 + 2.9050675063E-03 6.7851817254E-03 -1.8598413661E-01 + 1.6399539326E-01 -2.4707348563E-02 -1.6311465579E-01 + -1.1796242646E-01 1.8436317831E-01 -1.9967675905E-01 + -4.8457121942E-02 -2.0317928215E-01 -1.8944904799E-01 + 1.2081726883E-01 9.6686701722E-02 -1.8391549597E-01 + 7.1140040487E-02 1.3512574374E-02 -1.5708907795E-01 + -1.5420758489E-01 -1.8355278839E-02 -1.1969822657E-01 + 7.9510515879E-02 2.6995782154E-01 9.3617423461E-02 + -1.0190325069E-01 8.9477154597E-02 -1.5127220736E-01 + 7.2672364853E-03 2.0670901744E-01 -1.4738125330E-01 + -1.9987420462E-02 -1.9591266319E-01 -1.1920920374E-01 + 8.2354819608E-02 -2.2784006604E-02 -1.2801819473E-01 + 4.4359643982E-02 1.5049309253E-01 -2.5384630656E-02 + 1.2036812235E-02 2.6267609466E-01 1.1944428084E-01 + -1.6788895986E-02 -2.2281980789E-02 -1.4253380596E-01 + 1.6205428799E-02 1.5845302264E-01 -1.1365829090E-01 + -1.2049282039E-01 2.4418847714E-01 -1.2807676826E-01 + -7.1986580667E-02 4.4309814568E-02 -2.1413024806E-01 + 3.1496580446E-01 -6.0146071251E-03 -2.5685525491E-02 + 5.3802864974E-03 1.4089170942E-01 -8.7331773428E-02 + -9.2895547816E-02 -6.1925272265E-02 -3.9544280869E-02 + 3.0403644704E-02 -2.3591976012E-02 -8.6598312804E-02 + -4.1938977107E-02 -3.8474361050E-03 -1.2186629445E-01 + -1.0414782203E-01 5.1739022564E-02 -1.7010535336E-02 + 8.6478506636E-02 -2.5413401167E-02 -1.2362362252E-01 + -1.2749555530E-01 1.7566851109E-01 -9.2007114067E-02 + -3.4326599099E-02 6.4221793136E-02 -1.5010951676E-02 + 7.9841021045E-02 1.0154351092E-01 -8.7851881155E-02 + -2.6222029183E-02 5.4939830733E-03 8.3367736849E-02 + 2.6822813812E-02 -4.3856143942E-02 1.9546774770E-01 + -9.3222070264E-02 8.3304288686E-02 2.4824932418E-01 + -2.6864090734E-02 1.9493802588E-01 2.1540003579E-01 + -1.6054132961E-02 4.1606463981E-02 2.3687194414E-01 + -1.5371073064E-02 -3.8192798426E-02 2.8373957115E-01 + 9.4661384681E-02 -2.1647798975E-01 2.2818223995E-01 + 3.2443613075E-02 -4.3023947145E-02 2.2939235578E-01 + -5.2159139384E-02 -7.7186482658E-03 2.7453950462E-01 + 1.8748127214E-02 8.6597964434E-02 2.0347432208E-01 + -6.9031648035E-02 1.1355005434E-01 2.8260424548E-01 + -3.5317760379E-02 -2.0979165134E-01 2.5861325627E-01 + -1.5490665393E-02 -1.5457762492E-01 1.8235802880E-01 + -2.1112458564E-02 1.7811818228E-01 2.0731870169E-01 + 1.8937952730E-02 -9.7512354524E-02 1.4965956417E-01 + -6.3620160539E-03 6.4874427847E-03 2.5579438273E-01 + -4.0175024071E-02 1.2216798430E-01 1.4683899513E-01 + 7.8278880352E-03 1.9351626516E-01 1.6924237530E-01 + 2.0016825177E-02 -1.8319721097E-02 3.1323149990E-01 + 3.6050757562E-02 2.7574668212E-02 2.4071792665E-01 + 4.2417847018E-02 5.1425181953E-03 2.3253603573E-01 + -1.2258411055E-01 -4.8319965919E-02 2.3341971940E-01 + 3.1426494807E-02 1.5001851320E-01 2.3170353263E-01 + 1.0491524619E-02 1.7312963993E-02 1.9573418836E-01 + 1.8134610176E-04 1.1066844394E-01 1.8732253365E-01 + -5.1220676722E-02 -1.9643031838E-02 3.0020367975E-01 + 4.4912732343E-02 -4.2128244328E-03 2.5972489466E-01 +:STRIO: + -2.5038515167E+02 -2.7258765176E+00 -1.2380620513E+01 + -2.7258765176E+00 -1.8205819548E+02 -5.8509935514E+00 + -1.2380620513E+01 -5.8509935514E+00 -2.1416365598E+02 +:STRESS: + -9.7524026130E+01 4.4431688351E+00 3.2376959757E-01 + 4.4431688351E+00 -4.5145713672E+02 -1.9337564600E+01 + 3.2376959757E-01 -1.9337564600E+01 -2.7124791491E+02 +:PRESIO: 2.1553566771E+02 +:PRES: 2.7340969258E+02 +:PRESIG: 2.1822986356E+02 +:MIND: +H - H: 8.8229840962E-01 +O - O: 3.7330470828E+00 +H - O: 1.2756886813E+00 +:MDSTEP: 12 +:MDTM: 19.16 +:TWIST: 0 +:TEL: 50000 +:TIO: 49894.1322169436 +:TEN: -2.4687549727E+01 +:KEN: 2.3408194793E-01 +:KENIG: 2.3700797228E-01 +:FEN: -2.4921631675E+01 +:UEN: -2.4707043432E+01 +:TSEN: -2.1458824370E-01 +:TENX: -2.4692977559E+01 +:R: + 1.1917645815E+01 1.9842686845E+00 1.1459094412E+01 + 3.9625645840E+00 1.3109969933E+00 1.1521854372E+01 + 8.4917392322E+00 1.0522482528E+00 1.0802202490E+01 + 1.1645151489E+01 5.2729540025E+00 1.0675260302E+01 + 4.1865024968E+00 5.7588884392E+00 1.1047983110E+01 + 7.7552945734E+00 5.6861224716E+00 1.1028739883E+01 + 1.1210876200E+01 8.9330900986E+00 1.1282760582E+01 + 3.9752498144E+00 9.5057565232E+00 1.1406820055E+01 + 8.3224586415E+00 9.0491675205E+00 1.1191644654E+01 + 1.1531765988E+01 1.3704302287E+00 2.5264221461E+00 + 3.9419898170E+00 1.4334662035E+00 2.7989085593E+00 + 8.0134286958E+00 1.0443473062E+00 3.4377387649E+00 + 4.1584139591E-01 5.3571880758E+00 3.3996030314E+00 + 4.6158866743E+00 5.7035058124E+00 3.0235298991E+00 + 7.2839247364E+00 5.8808888607E+00 2.7891726581E+00 + 1.1975174772E+01 8.7362655894E+00 3.0070840386E+00 + 3.6294896076E+00 9.9259663815E+00 3.0481079791E+00 + 7.8032617519E+00 9.4240097354E+00 2.7027660581E+00 + 2.7607943503E-01 9.0215350159E-01 7.2447497832E+00 + 4.4160644654E+00 1.6879440561E+00 6.7193389479E+00 + 7.8589587830E+00 8.5878186094E-01 7.2229049788E+00 + 4.3862686565E-01 5.2488868022E+00 6.8383907521E+00 + 4.0121955715E+00 5.4556463941E+00 6.7064751531E+00 + 7.9375068304E+00 5.4774187416E+00 6.9685112924E+00 + 1.1796098109E+01 9.6532117234E+00 7.1010744238E+00 + 4.0753631389E+00 9.0679720515E+00 6.6553704690E+00 + 7.6789337323E+00 9.3586076917E+00 7.0706670854E+00 + 2.7832339176E-01 1.0227446466E+01 1.1682512979E+01 + 3.6321737683E+00 1.0451747870E+01 1.1498090145E+01 + 8.3247837010E+00 1.1117476053E+01 1.1240608937E+01 + 5.3540906096E-02 3.0443333993E+00 1.1364447645E+01 + 3.7519491964E+00 2.7412149971E+00 1.0706876813E+01 + 8.0705356888E+00 2.7254861356E+00 1.0896981211E+01 + 1.1448523405E+01 6.1823329805E+00 1.0928805204E+01 + 3.6165960200E+00 6.9518244469E+00 1.1013750761E+01 + 8.1267660104E+00 6.4765852686E+00 1.0864330144E+01 + 1.2883989239E-01 1.0791314890E+01 3.0015481358E+00 + 4.3629571057E+00 1.1099847212E+01 3.2482738582E+00 + 7.7503267488E+00 1.0716467512E+01 2.6386964943E+00 + 1.1600490117E+01 2.3130003576E+00 3.0635851755E+00 + 3.8750420663E+00 2.7463408739E+00 3.3145425703E+00 + 7.9731045776E+00 2.4542816647E+00 2.9286318013E+00 + 1.3406715671E-01 6.3277252817E+00 3.3107414953E+00 + 4.4163681135E+00 6.8218680721E+00 3.3075242132E+00 + 8.3548185908E+00 6.3395028871E+00 3.6116645191E+00 + 1.1627546231E+01 1.0785132885E+01 7.0356379572E+00 + 4.0186301439E+00 1.0728942790E+01 7.0445151325E+00 + 8.0985949654E+00 1.0682415327E+01 7.5780181879E+00 + 8.0260892158E-01 2.5468244770E+00 7.1354978334E+00 + 3.8387189261E+00 2.7431544093E+00 7.1704092259E+00 + 8.3099962282E+00 2.6897680081E+00 7.1192832751E+00 + 5.8921739788E-02 6.3803973857E+00 7.1790588383E+00 + 4.4575595080E+00 6.9234308770E+00 6.6132240603E+00 + 7.7141244775E+00 6.6773754131E+00 7.0665579930E+00 + 4.1168152923E-02 6.6804640723E-02 2.9696930020E-01 + 3.9263840191E+00 1.9648092527E-02 2.1361638116E-01 + 8.0717084219E+00 1.1888948912E+01 2.3563063688E-02 + 1.1932098615E+01 3.9804605203E+00 1.5414385233E-01 + 3.9625163413E+00 3.9542109069E+00 3.0666271609E-01 + 7.8724263098E+00 4.0387395926E+00 1.9033852650E-01 + 6.1211672804E-02 8.1124264316E+00 3.0283894937E-01 + 3.7648632613E+00 7.9890139595E+00 2.4717490246E-01 + 8.0713576258E+00 7.9207170780E+00 9.2682944783E-02 + 1.1996925061E+01 1.1920186552E+01 4.3759157198E+00 + 4.1082952427E+00 1.1963378250E+01 4.2690913361E+00 + 7.9051333450E+00 8.0374145345E-02 4.3262451499E+00 + 1.1957611066E+01 4.0054969579E+00 4.2799415151E+00 + 3.9487104023E+00 3.8507598869E+00 4.0138050154E+00 + 8.0486751881E+00 4.1445891300E+00 4.3977383287E+00 + 8.4909297238E-02 8.0129495131E+00 4.2861981364E+00 + 4.0537989124E+00 8.1259061217E+00 4.2564297581E+00 + 7.9327268829E+00 8.0225893240E+00 4.2661141757E+00 + 1.1985888968E+01 1.1980906499E+01 8.4734989039E+00 + 4.1738452580E+00 7.7247765194E-02 8.0639187650E+00 + 8.1523638069E+00 2.5492208575E-02 8.0885106429E+00 + 1.1960982710E+01 3.9472800658E+00 8.2896226181E+00 + 3.9638440392E+00 4.0327823629E+00 8.1697160544E+00 + 7.9027525156E+00 4.0058931679E+00 8.3609814757E+00 + 9.1129751018E-02 7.7576599615E+00 8.2346097656E+00 + 4.0858014060E+00 7.9598611191E+00 8.2424563836E+00 + 7.9540206267E+00 8.0214357381E+00 8.2091789548E+00 +:V: + -1.9241514944E-03 1.0359302362E-02 7.2732335867E-03 + -6.4494629798E-04 -2.2315266282E-03 8.3239626196E-03 + 1.0945704240E-02 -8.2351581235E-03 -7.5669610013E-03 + -7.4489430800E-03 -5.2485055336E-03 -1.0456155143E-02 + 4.5670681860E-03 6.0878945058E-03 -1.8253842965E-03 + -6.5061755779E-03 3.0520107470E-03 -2.0275304559E-03 + -1.8299679113E-02 -1.0719794885E-02 2.4662805820E-03 + 4.6179012979E-05 -4.7430169954E-05 5.5566563655E-03 + 7.1807634628E-03 -7.7284232916E-03 7.8894419160E-04 + -1.0513363332E-02 -2.8007078764E-03 -1.3790059615E-02 + -1.3191678901E-03 -7.4878052401E-04 -7.7567185268E-03 + 5.0370681771E-04 -7.6426516275E-03 5.9537242044E-03 + 9.7755425739E-03 -3.0872813559E-03 5.6778956315E-03 + 1.3815505885E-02 4.5056823353E-03 -2.8192563552E-03 + -1.6784339093E-02 8.7825758776E-03 -8.4048240268E-03 + -7.2983620847E-04 -1.4712558611E-02 -3.4713429134E-03 + -8.8358647655E-03 9.8697655970E-03 -1.9294471405E-03 + -4.2180823708E-03 -1.1798222124E-03 -9.3919548661E-03 + 6.1716745028E-03 -1.1389203786E-02 2.0588500774E-03 + 9.7309603824E-03 4.4913591741E-03 -9.4605587243E-03 + -3.6047633490E-03 -1.1115609276E-02 6.6531925801E-04 + 1.0009272863E-02 -5.1772198843E-03 -6.9987733230E-03 + 6.3176389447E-05 3.4698235654E-06 -9.2314198256E-03 + -9.7905083151E-04 -2.9183447620E-04 -3.7388349285E-03 + -4.2920875699E-03 3.2784599246E-03 -5.5827411541E-04 + 1.4333425409E-03 -7.9724090138E-03 -1.0531760649E-02 + -7.3500885041E-03 -2.0335482696E-03 -1.8341792232E-03 + 6.8009043148E-03 -7.1436249281E-03 1.2153287902E-02 + -8.8223808659E-03 -9.1230384011E-04 7.8341277237E-03 + 7.5630213559E-03 9.7807995890E-03 4.4278002328E-04 + 1.6798508933E-03 1.0463389886E-02 3.7304814482E-03 + -5.4736593045E-03 4.2138503092E-03 -9.7732980650E-03 + 1.2443014218E-03 3.6372700941E-03 -5.2891852470E-03 + -1.2418647693E-02 -6.3568489203E-03 -3.8961631422E-03 + -9.0105043084E-03 8.9507187900E-03 -3.1000028715E-03 + 3.4177090867E-03 2.6752717638E-04 -6.4482075449E-03 + 2.8661718176E-03 4.5546149737E-03 -3.0097575721E-03 + 8.7141971544E-03 1.1439810591E-02 1.7196677414E-03 + -5.5165803083E-03 4.1120286711E-03 -1.0844907074E-02 + -8.8831683738E-03 -3.9918580867E-03 -7.4453679509E-04 + -2.9052182229E-03 3.3038060274E-03 3.3660025372E-03 + -5.9121878726E-04 -1.6124129363E-03 -4.6956804293E-03 + 2.5065152479E-03 -3.4654900812E-03 3.7423984333E-03 + 9.1062613184E-03 6.2818005196E-03 3.5643016736E-03 + 9.2538237975E-03 -4.3756033048E-03 1.1203698126E-02 + -8.4656955103E-03 5.7644709504E-03 -2.2868174372E-03 + 1.7368181517E-04 3.4687228655E-03 -1.8935807210E-03 + 2.3561087243E-03 2.1905824605E-03 9.7345987391E-03 + 1.7975117434E-02 -2.5213925155E-04 -3.9635782646E-05 + -4.1088025816E-03 4.4291052914E-03 9.5299811108E-04 + 7.1746992601E-03 2.8299535232E-03 -4.1671222402E-04 + 8.8225560462E-04 -3.1578976825E-03 1.0106539312E-03 + 1.0273940359E-02 8.1668145999E-03 -1.1424876631E-02 + -6.3736406214E-03 3.2022639323E-03 -1.5439639809E-03 + 9.0502803530E-04 1.4784923004E-03 1.5561585487E-03 + -1.6233110435E-03 3.8077297803E-04 -1.7914950238E-04 + 1.4905048747E-03 -2.2229934105E-03 -4.1934980245E-03 + -1.5268231995E-03 -2.0469919383E-04 -1.3631687403E-03 + -8.3865677342E-04 -9.9737380949E-04 1.8217913734E-03 + -2.8442854996E-03 8.2999176328E-04 -7.1372170830E-04 + 1.4263436513E-03 2.3480243347E-03 1.8038008965E-03 + -5.2060413297E-03 -2.5787702453E-04 5.9107812325E-04 + 1.5458782049E-03 -1.7984853347E-03 -2.8235292326E-03 + -6.9987922849E-05 -1.7567192879E-03 3.3730929483E-03 + 2.3590221136E-03 -6.6527657377E-04 1.1158759840E-03 + -2.1230750082E-03 1.5848369662E-03 2.3924845737E-03 + -9.6579809827E-04 2.7705093495E-05 1.2551870265E-03 + -1.1516048392E-03 -3.1099898744E-03 -4.5717766131E-03 + 1.0819237068E-03 3.1521121100E-03 3.8114064301E-03 + 1.8799843365E-03 2.3758790921E-04 1.4700202444E-03 + 1.1633858818E-03 2.8743418158E-03 7.0344656177E-04 + -1.4957353039E-03 5.7906394185E-04 9.2767101803E-04 + -3.2228165292E-04 -4.6574854326E-04 5.6280298354E-03 + 3.8589586921E-03 1.7327035265E-03 -3.5240776352E-03 + 3.4277643855E-03 4.9725603062E-04 -2.8139007265E-03 + -9.2655556049E-04 -1.2104083064E-03 1.4432968961E-03 + -8.0156481899E-04 8.2111670325E-04 -1.1709795864E-03 + -2.1694273982E-03 1.2592591558E-04 3.0189672890E-03 + 2.0251775402E-03 -5.3074649889E-03 2.3204087643E-04 + 1.8789027644E-03 -8.9513232759E-04 4.4676376205E-04 + -1.0043381103E-03 4.7778254547E-04 -2.9471376464E-04 +:F: + -5.2311118717E-02 -4.2137746954E-01 -2.4015512568E-02 + 2.1188931459E-02 2.8548397144E-01 -1.8904614215E-01 + 5.6022547794E-02 1.0871612450E-01 -1.0196439689E-01 + 5.7094848369E-02 -3.1156774071E-01 -1.9763687541E-01 + 8.7421342720E-02 -1.5948520145E-01 -5.2140453166E-02 + -2.7651763485E-01 -5.3111081253E-01 3.0946940099E-02 + -2.0543427819E-01 1.0325050020E-01 -2.1692524560E-01 + 1.7369027570E-01 -2.9282249284E-01 -1.4826064410E-01 + 6.6087637213E-02 2.7611511316E-01 -2.5668639736E-01 + -4.7791589334E-02 -2.0135320959E-01 -1.6697606633E-01 + -5.7204480351E-03 -1.0204316841E-01 -1.0641799101E-01 + 7.0159219144E-02 4.8070683222E-01 -4.8960024722E-01 + 1.8685476531E-01 -2.5108329276E-01 -1.0590845282E-01 + 7.4402771662E-02 -2.2193785221E-01 -1.1296295223E-01 + -1.1519201605E-01 -4.3413381095E-02 -1.2296476362E-01 + -3.7952693534E-02 1.9255257972E-01 -3.3559180056E-01 + -1.0906704225E-01 -1.4335271858E-01 -8.2196164120E-02 + -2.7195132329E-03 -1.0208903325E-01 -4.8594247027E-02 + 5.4318801962E-02 1.4916344695E-01 -2.1882197576E-01 + 1.0098349176E-01 -1.2306947601E-01 -1.1783492687E-01 + -2.5606229974E-01 6.5701646664E-01 -7.0474348106E-01 + 8.8627396363E-02 -1.3876271709E-01 -1.2465790011E-01 + -1.7193258622E-02 -3.3548460276E-02 -5.4465181284E-02 + 3.4959305940E-02 -1.6457014749E-01 -7.8459054875E-02 + 2.0228066854E-02 -2.4073252984E-01 -3.8201388390E-02 + -1.1213942047E-02 3.6999416241E-02 -5.8760866460E-02 + -6.4227919426E-02 -2.5146222529E-02 -1.3906361756E-01 + 6.6328247363E-02 5.1910772387E-02 -3.0233078685E-02 + -1.7924066777E-01 3.0612095784E-01 -6.7754527116E-02 + 3.4085923205E-01 -1.0881819992E+00 -1.0622131516E+00 + 1.6251345167E-01 -4.5449946881E-01 -7.2516763193E-01 + -2.1150742582E-02 3.0763609086E-02 -9.0930577354E-02 + -1.0163615695E-03 -1.1947834954E-02 -6.2296555799E-02 + -1.2067410111E-01 4.3853001932E-01 5.9784428125E-02 + -1.0069029565E-01 -3.2812640067E-02 -2.0103620026E-01 + 2.6159465306E-01 4.6524897244E-01 -2.1757792282E-01 + 1.4161735434E-02 -4.3739166918E-02 -8.6752932394E-02 + 2.0814833851E-01 -3.0672364901E-01 -4.6303712051E-01 + -1.6793637479E-02 8.6092414124E-02 -5.7140919026E-02 + -7.6274270885E-03 2.1684012923E-01 8.0682400545E-02 + -5.6305558359E-02 -5.2021774718E-01 -3.8099465754E-01 + -3.6342032814E-03 1.1053597741E-01 -9.1212600477E-02 + -1.0439123969E-01 3.5194972620E-01 -1.1338995234E-01 + 1.7252757950E-02 5.4060713343E-02 -9.2416276418E-02 + 1.2647117007E-01 -2.2888519934E-02 -3.0216088436E-04 + -7.5171050698E-02 1.2570035992E-01 -1.0545560683E-01 + -2.4420871308E-02 -7.5138079002E-02 -8.7932094485E-02 + 2.1407184814E-02 -3.1213829980E-01 -1.2983172567E-01 + 5.5946746807E-02 9.9780271316E-03 -5.8313250513E-02 + -9.9051264630E-02 -2.5696079521E-02 -9.3583516623E-02 + 4.2065138177E-02 5.3165197771E-03 -7.3545019233E-02 + -6.1003156014E-02 8.6606148021E-02 -6.7788838612E-02 + 4.8750921961E-02 -2.6231246470E-02 -6.3482652320E-02 + -5.7480462080E-02 8.6490392515E-02 -8.9934251518E-02 + -7.2287281397E-03 -1.3136656441E-04 1.5641000870E-02 + 3.0323023351E-02 -2.0514274984E-01 2.8838137028E-01 + -3.8551233052E-01 9.7302020956E-01 1.1701394611E+00 + -6.9866964152E-02 7.8205836356E-01 8.6365818125E-01 + -8.4427307233E-03 2.1526174714E-02 5.5904525645E-02 + -1.3881192881E-02 -4.7720623450E-02 1.6837963047E-01 + 1.4817935270E-01 -1.9087027933E-01 2.1285693389E-01 + 2.5719687220E-02 3.3082188835E-03 3.4198380181E-01 + -7.4656800591E-02 -1.3905173819E-01 3.9629488069E-01 + 1.2889362282E-02 2.1750709720E-02 1.3578325228E-01 + -1.2637508972E-01 4.2247200997E-01 5.4031030194E-01 + -3.2837514493E-02 -5.4765697569E-01 5.8244814060E-01 + -4.6509959093E-02 -1.7103074640E-01 1.9296458373E-01 + 9.0497166178E-03 6.5748426840E-01 5.0664880802E-01 + 1.4301930650E-02 -5.7481696411E-02 5.0435317495E-02 + 1.7906130452E-02 -1.0147087395E-01 4.2441708339E-01 + -7.8511908063E-02 1.6803194656E-01 1.3457443420E-01 + 2.4995929088E-02 1.0001084273E-01 1.1458975503E-01 + -5.6510746394E-03 -7.3267060881E-02 3.7516986005E-01 + 1.0946610802E-02 6.2620168108E-02 2.1304524109E-01 + 2.4872344397E-01 -2.7214405837E-01 8.9327498735E-01 + -5.1931333118E-02 -7.9633047463E-02 8.7948751144E-02 + 4.6341389793E-04 1.8459612774E-01 2.2091173305E-01 + -1.1604983702E-02 -1.0013394738E-02 1.0523225562E-01 + 1.8812707184E-02 1.4720225192E-01 1.5649887104E-01 + -3.4684986064E-02 2.3112405222E-02 1.7264589244E-01 + 5.7900100909E-02 3.9952381509E-02 2.1366714230E-01 +:STRIO: + -2.5383303704E+02 -2.1347596503E+00 -1.2316016753E+01 + -2.1347596503E+00 -1.7681326404E+02 -5.3811618784E+00 + -1.2316016753E+01 -5.3811618784E+00 -2.1490687042E+02 +:STRESS: + -1.1210871362E+02 1.0605834127E+01 4.3816466736E+00 + 1.0605834127E+01 -4.7948236432E+02 -2.5824151160E+01 + 4.3816466736E+00 -2.5824151160E+01 -3.0252267341E+02 +:PRESIO: 2.1518439050E+02 +:PRES: 2.9803791712E+02 +:PRESIG: 2.1787419538E+02 +:MIND: +H - H: 8.8873675764E-01 +O - O: 3.7061252290E+00 +H - O: 1.2368230748E+00 +:MDSTEP: 13 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49881.82491878 +:TEN: -2.4690795639E+01 +:KEN: 2.3402420735E-01 +:KENIG: 2.3694950994E-01 +:FEN: -2.4924819847E+01 +:UEN: -2.4710231603E+01 +:TSEN: -2.1458824370E-01 +:TENX: -2.4697426982E+01 +:R: + 1.1909560780E+01 2.0261608394E+00 1.1489139464E+01 + 3.9599447324E+00 1.3024260911E+00 1.1555863847E+01 + 8.5371694358E+00 1.0184193316E+00 1.0770648595E+01 + 1.1614456240E+01 5.2505073891E+00 1.0631526529E+01 + 4.2056072078E+00 5.7837125441E+00 1.1040307229E+01 + 7.7277245570E+00 5.6975173153E+00 1.1020420791E+01 + 1.1134663129E+01 8.8889655570E+00 1.1292462608E+01 + 3.9758452025E+00 9.5048786712E+00 1.1429471707E+01 + 8.3523307168E+00 9.0178253970E+00 1.1194312323E+01 + 1.1488144225E+01 1.3583705815E+00 2.4689620655E+00 + 3.9365170041E+00 1.4301297960E+00 2.7665589701E+00 + 8.0156766318E+00 1.0138363533E+00 3.4612392358E+00 + 4.5673329535E-01 5.3438266687E+00 3.4228550204E+00 + 4.6732365981E+00 5.7216364246E+00 3.0115992196E+00 + 7.2141930831E+00 5.9171353160E+00 2.7541023110E+00 + 1.1972065941E+01 8.6758244808E+00 2.9919364598E+00 + 3.5926677061E+00 9.9664796586E+00 3.0399314684E+00 + 7.7857984983E+00 9.4188893153E+00 2.6637834795E+00 + 3.0174790985E-01 8.5536541388E-01 7.2527612063E+00 + 4.4565719880E+00 1.7062455112E+00 6.6799112850E+00 + 7.8434441400E+00 8.1430812057E-01 7.2240181413E+00 + 4.8025745079E-01 5.2271374226E+00 6.8091355349E+00 + 4.0124170147E+00 5.4555826687E+00 6.6681432988E+00 + 7.9335363074E+00 5.4758279131E+00 6.9528551615E+00 + 1.1778381990E+01 9.6662196168E+00 7.0986750393E+00 + 4.0812690585E+00 9.0350636178E+00 6.6116470356E+00 + 7.6483652183E+00 9.3501331352E+00 7.0627524882E+00 + 3.0662394485E-01 1.0198002739E+01 1.1732740115E+01 + 3.5952443388E+00 1.0448684727E+01 1.1530354705E+01 + 8.3568773293E+00 1.1155422002E+01 1.1239969074E+01 + 6.0871381779E-02 3.0865792371E+00 1.1378198727E+01 + 3.7292467222E+00 2.7587260098E+00 1.0666217471E+01 + 8.0756829796E+00 2.7405115049E+00 1.0874946431E+01 + 1.1396846809E+01 6.1570452725E+00 1.0912819724E+01 + 3.5790708539E+00 6.9887914509E+00 1.1000453192E+01 + 8.1415193889E+00 6.4787753428E+00 1.0837137218E+01 + 1.4073477144E-01 1.0810062780E+01 2.9888900545E+00 + 4.3995060908E+00 1.1146478012E+01 3.2543131220E+00 + 7.7274567834E+00 1.0733685906E+01 2.5936808460E+00 + 1.1563708550E+01 2.2969843893E+00 3.0606916331E+00 + 3.8628874985E+00 2.7588031498E+00 3.3275863004E+00 + 7.9706493052E+00 2.4478658223E+00 2.9089859923E+00 + 1.4419762633E-01 6.3142022099E+00 3.3259658368E+00 + 4.4540953742E+00 6.8479917129E+00 3.3220603019E+00 + 8.3934107633E+00 6.3213407744E+00 3.6580313559E+00 + 1.1592335204E+01 1.0809282254E+01 7.0259282991E+00 + 4.0192921014E+00 1.0743123533E+01 7.0364737077E+00 + 8.1083957653E+00 1.0690754739E+01 7.6180035352E+00 + 8.7713082498E-01 2.5458041998E+00 7.1351980703E+00 + 3.8214837205E+00 2.7614248621E+00 7.1741354768E+00 + 8.3397872928E+00 2.7014924067E+00 7.1173874937E+00 + 6.2431048505E-02 6.3675297140E+00 7.1830837413E+00 + 4.5001926297E+00 6.9571689396E+00 6.5657933937E+00 + 7.6876127883E+00 6.6908295887E+00 7.0599588293E+00 + 4.4911577033E-02 7.2923479261E-02 3.0341418907E-01 + 3.9196746812E+00 2.1163848702E-02 2.1295945176E-01 + 8.0777640568E+00 1.1880033948E+01 6.5507420274E-03 + 1.1925759244E+01 3.9798425013E+00 1.4875530924E-01 + 3.9590430089E+00 3.9500894905E+00 3.1421874840E-01 + 7.8606509041E+00 4.0421606078E+00 1.8743405943E-01 + 6.7158145218E-02 8.1220880213E+00 3.1036651437E-01 + 3.7433251141E+00 7.9879476810E+00 2.4972133709E-01 + 8.0777335108E+00 7.9132331372E+00 8.1113624742E-02 + 1.1996639186E+01 1.1912922580E+01 4.3899153620E+00 + 4.1180212451E+00 1.1960748728E+01 4.2738678060E+00 + 7.8963371813E+00 8.6772673010E-02 4.3363173290E+00 + 1.1953600393E+01 4.0055615051E+00 4.2851927623E+00 + 3.9439470308E+00 3.8380815530E+00 3.9950327463E+00 + 8.0531570199E+00 4.1576175949E+00 4.4135269643E+00 + 9.2695032763E-02 8.0139030611E+00 4.2924063077E+00 + 4.0585906880E+00 8.1378510853E+00 4.2593804678E+00 + 7.9265439680E+00 8.0250151374E+00 4.2699870034E+00 + 1.1984553519E+01 1.1978957488E+01 8.4969009524E+00 + 4.1898191226E+00 8.4437066940E-02 8.0493964675E+00 + 8.1666228040E+00 2.7470408866E-02 8.0771267893E+00 + 1.1957132858E+01 3.9422473462E+00 8.2956216052E+00 + 3.9605268249E+00 4.0362347180E+00 8.1649345755E+00 + 7.8937707394E+00 4.0064113899E+00 8.3735065845E+00 + 9.9516647667E-02 7.7357376582E+00 8.2356159432E+00 + 4.0935672559E+00 7.9561633033E+00 8.2443559429E+00 + 7.9498810456E+00 8.0234247916E+00 8.2080218603E+00 +:V: + -1.9619698020E-03 1.0012139490E-02 7.2489675044E-03 + -5.9789057891E-04 -1.9499646716E-03 8.1346026495E-03 + 1.0966339056E-02 -8.1216490481E-03 -7.7611208188E-03 + -7.3235871066E-03 -5.5764998454E-03 -1.0668607647E-02 + 4.6423445969E-03 5.9029604135E-03 -1.8925064801E-03 + -6.8136954104E-03 2.6161665652E-03 -2.0193846107E-03 + -1.8535941627E-02 -1.0615818281E-02 2.2228743058E-03 + 2.3253633263E-04 -3.0225661953E-04 5.3479557994E-03 + 7.2289233843E-03 -7.4563921061E-03 5.3902850969E-04 + -1.0517066614E-02 -3.0626864818E-03 -1.3986784964E-02 + -1.3350599130E-03 -8.5264072903E-04 -7.9465411915E-03 + 5.8048772614E-04 -7.2690022577E-03 5.5840878119E-03 + 9.9635586755E-03 -3.2806417759E-03 5.5588440412E-03 + 1.3857458491E-02 4.2377175384E-03 -2.9796395566E-03 + -1.6868999788E-02 8.7449251687E-03 -8.5661964751E-03 + -7.6876329387E-04 -1.4533981458E-02 -3.8104857103E-03 + -8.9771663878E-03 9.7547664425E-03 -2.0011340918E-03 + -4.1740038232E-03 -1.3617635619E-03 -9.4520701337E-03 + 6.2240030064E-03 -1.1264837959E-02 1.8370955851E-03 + 9.8479846344E-03 4.3419332141E-03 -9.6095945018E-03 + -3.8006169249E-03 -1.0608207027E-02 1.1648749027E-04 + 1.0090447580E-02 -5.3659169391E-03 -7.1988694886E-03 + 2.3804400806E-05 -5.2731556952E-05 -9.2846019915E-03 + -8.5934338928E-04 -5.4775283494E-04 -3.8596656021E-03 + -4.2210196355E-03 2.9724216132E-03 -5.7132727317E-04 + 1.3635805512E-03 -7.8863385347E-03 -1.0620985877E-02 + -7.3996054788E-03 -2.0283714370E-03 -2.0264781132E-03 + 6.9252459007E-03 -7.1541188025E-03 1.2091752873E-02 + -9.0180897244E-03 -6.6519328947E-04 7.7203234271E-03 + 7.7675301294E-03 9.0156302675E-03 -3.0253060436E-04 + 1.8515386442E-03 1.0248943158E-02 3.1815624846E-03 + -5.4509878200E-03 4.2480878279E-03 -9.9275273343E-03 + 1.1661644372E-03 3.6076289795E-03 -5.4112085886E-03 + -1.2475245861E-02 -5.9552456591E-03 -3.8031929517E-03 + -9.1480571026E-03 8.9855725653E-03 -3.3357551661E-03 + 3.6020571018E-03 6.3335590897E-04 -6.6801965534E-03 + 2.8728540029E-03 4.4345085963E-03 -3.1651027682E-03 + 8.9121629421E-03 1.1235347546E-02 1.3439202373E-03 + -5.5181983918E-03 4.2735921689E-03 -1.0908350923E-02 + -8.8860103891E-03 -3.7638837970E-03 -6.1654342920E-04 + -2.9613581493E-03 2.9484360339E-03 3.0670462479E-03 + -5.8118575335E-04 -1.4701306564E-03 -4.8067539284E-03 + 2.3787824887E-03 -3.1455786657E-03 3.6127923500E-03 + 9.1114939879E-03 6.3391436661E-03 3.4266903654E-03 + 9.4971510990E-03 -4.4372219840E-03 1.1217463725E-02 + -8.5348604472E-03 5.9436716949E-03 -2.4080036171E-03 + 1.1424919054E-04 3.3637882641E-03 -1.9876750166E-03 + 2.3859336242E-03 1.9198075226E-03 9.6229300608E-03 + 1.8023436247E-02 -2.5227587857E-04 -1.1451081598E-04 + -4.2391053065E-03 4.4210501808E-03 8.8768276227E-04 + 7.2564584266E-03 2.8141454559E-03 -5.2459792066E-04 + 7.7015417736E-04 -3.0433136500E-03 9.5294931996E-04 + 1.0306081690E-02 8.2021035738E-03 -1.1519471574E-02 + -6.3854753628E-03 3.3149531295E-03 -1.6573478659E-03 + 9.0322675276E-04 1.4860412729E-03 1.5667139257E-03 + -1.6200669728E-03 3.6060747263E-04 -1.4275132967E-04 + 1.4538075928E-03 -2.1523350083E-03 -4.0944033614E-03 + -1.5389889658E-03 -1.2755996537E-04 -1.2823212877E-03 + -8.4384534719E-04 -9.9696190029E-04 1.8441895379E-03 + -2.8535135932E-03 8.2837442287E-04 -6.8298519765E-04 + 1.4479255280E-03 2.3212365795E-03 1.8398816621E-03 + -5.2144884018E-03 -2.6258732740E-04 6.3929293614E-04 + 1.5390026861E-03 -1.8159500131E-03 -2.7791059907E-03 + -6.9018872494E-05 -1.7492085069E-03 3.4035205068E-03 + 2.3467937133E-03 -6.2577171082E-04 1.1826212326E-03 + -2.1342124212E-03 1.5293257571E-03 2.4581070707E-03 + -9.7306504553E-04 1.8022375993E-06 1.2851231188E-03 + -1.1547731976E-03 -3.0524958152E-03 -4.5307661441E-03 + 1.0861568527E-03 3.1503782256E-03 3.8305147979E-03 + 1.8862513732E-03 2.3178503544E-04 1.5266703817E-03 + 1.1559632340E-03 2.9044797798E-03 7.2404080109E-04 + -1.4968395949E-03 6.0295924282E-04 9.4578771800E-04 + -3.2078276802E-04 -4.7549077487E-04 5.6947955384E-03 + 3.8727124778E-03 1.7482468287E-03 -3.5023696765E-03 + 3.4605570549E-03 4.8145163354E-04 -2.7328948779E-03 + -9.4296292121E-04 -1.2206956483E-03 1.4673059266E-03 + -8.0042822127E-04 8.4809954792E-04 -1.1426990235E-03 + -2.1746318438E-03 1.2894258004E-04 3.0475405037E-03 + 2.0303478355E-03 -5.3017185819E-03 2.5584442445E-04 + 1.8760629548E-03 -8.9836657718E-04 4.7853935133E-04 + -9.9791223304E-04 4.8077990480E-04 -2.5876009494E-04 +:F: + -5.8894083108E-03 -2.4206246719E-01 -5.2546808072E-02 + 6.5236550098E-02 2.2414790232E-01 -1.8515086755E-01 + -6.9882571275E-02 1.3055124622E-01 -2.0749396514E-01 + 1.9955864512E-01 -2.4593103792E-01 -1.3094517382E-01 + 2.5027661983E-02 -1.9655516762E-01 -5.8485283515E-02 + -2.3887262042E-01 -2.5592010758E-01 -7.1542787131E-03 + -1.2921877017E-01 1.3056442082E-01 -2.2612029779E-01 + 1.5659842397E-01 -1.5888928807E-01 -2.4748036054E-01 + -1.3777408138E-02 2.4195269528E-01 -1.9017158658E-01 + 8.9686475524E-02 -2.5035123927E-01 -1.1834611172E-01 + -1.6382926217E-02 -7.8699563129E-02 -1.9447379383E-01 + 6.3688532323E-02 2.1718373993E-01 -1.9338806615E-01 + 1.0152710143E-01 -7.7606965572E-02 -1.3140047026E-01 + -6.3684742144E-02 -2.7406267809E-01 -1.5847825752E-01 + 4.2417099201E-02 -6.3843841460E-02 -1.2448352246E-01 + -2.7719570196E-02 1.9197027610E-01 -2.4987067040E-01 + -1.0079903866E-01 -1.0609219937E-01 -3.6045421156E-02 + 1.0033582558E-01 -2.1514235509E-01 -1.4725838032E-02 + 1.0035852423E-02 1.2389713743E-01 -1.8394639446E-01 + 6.1701032528E-02 -1.6263839952E-01 -1.0286794717E-01 + -7.4664134108E-02 2.9409159338E-01 -2.7166728221E-01 + 9.1956682778E-03 -1.7202332245E-01 -1.9794760387E-01 + -5.2923519086E-02 -6.6139735949E-02 2.7008299489E-03 + 1.8185287732E-01 -2.8795150530E-01 -1.1859750657E-01 + 1.2559460425E-01 -3.1713371017E-01 1.7625263696E-02 + -1.1911493404E-01 1.5239489299E-01 -5.0931172836E-02 + 1.0291503317E-02 4.3701129776E-02 -1.9352035803E-01 + 1.2283988613E-01 -3.7592095912E-02 -1.3492027917E-01 + -1.2717788562E-01 1.3633081397E-01 -1.7018781650E-01 + -1.3029010553E-02 -3.1391865856E-01 -2.6162373909E-01 + 1.3422841066E-01 2.5949573447E-02 -2.6552700030E-01 + 8.6589719928E-02 1.0531811039E-02 -1.3754125798E-01 + -1.4329401932E-01 -5.7386610118E-02 -1.2972865880E-01 + 7.7543432915E-02 3.0300924825E-01 1.2305646451E-01 + -1.0172228003E-01 5.3365824149E-02 -2.0277669232E-01 + 4.9589111268E-02 1.8230892437E-01 -1.6412689882E-01 + -1.5522950995E-02 -1.9026250797E-01 -1.7487532176E-01 + 1.0277152655E-01 -1.0862127897E-01 -2.1127176105E-01 + 3.9353324469E-02 1.8148284427E-01 -5.3847936051E-03 + 4.3535178530E-02 2.0586937658E-01 1.4974370851E-01 + -2.9865707647E-02 -1.2525423584E-01 -1.6471527346E-01 + 2.4152913017E-02 1.4923185798E-01 -8.4129083568E-02 + -1.3369473621E-01 2.3138236774E-01 -1.3371528247E-01 + -4.9949097930E-02 1.8679686891E-02 -1.6806513187E-01 + 2.6240910259E-01 -6.6221307674E-02 -2.6929556560E-02 + -8.4681729427E-03 1.6553712982E-01 -9.8924685924E-02 + -8.1782494279E-02 -1.2695115825E-01 -7.0213868998E-02 + 2.0626010475E-02 -1.7817424114E-01 -1.1308358116E-01 + -5.3112580583E-02 -9.0580670805E-03 -7.4293654038E-02 + -1.1309841045E-01 -9.0060092456E-03 -2.6645112046E-02 + 6.9860739781E-02 -4.6396867107E-02 -1.1586756208E-01 + -1.4187369873E-01 1.3116340719E-01 -3.9208046466E-02 + -3.9107758883E-02 5.1169747214E-02 -5.1615562674E-02 + 6.5871799521E-02 9.8600785298E-02 -1.0403307366E-01 + -5.1287490061E-02 5.2342773344E-02 7.6080694296E-02 + 7.4820831863E-02 -9.2891771985E-02 2.3095602504E-01 + -1.8605730832E-01 1.0381545655E-01 3.7946092181E-01 + -4.5616077145E-02 3.1217453573E-01 3.2523629093E-01 + -3.3944479325E-02 2.0798013760E-02 1.9293156732E-01 + -1.1973905728E-02 -5.4565869205E-03 2.9077090866E-01 + 1.0363713636E-01 -2.7249407177E-01 2.2939838950E-01 + 4.5909546548E-02 -6.0224179699E-02 3.1562269034E-01 + -7.8811502643E-02 -4.1134814051E-02 3.3292992656E-01 + 3.3253919868E-03 1.4838761387E-01 1.6936633893E-01 + -1.3227979865E-01 1.5843313137E-01 3.5913622327E-01 + -4.6324909072E-02 -2.9241743968E-01 2.5443500537E-01 + -2.0501792153E-02 -1.9490314214E-01 1.8281339153E-01 + -1.1516798236E-02 2.6637163405E-01 2.3851309114E-01 + 5.7174160349E-03 -8.2367341353E-02 7.9199638996E-02 + 1.5437801988E-03 1.1020149732E-02 3.1984169468E-01 + -6.8658484292E-02 1.5130079665E-01 1.2979881549E-01 + 1.4216723849E-02 2.1542232448E-01 1.0666941221E-01 + 3.8568471767E-02 -4.6926995857E-02 3.5934159115E-01 + 4.1511761867E-02 9.2906797047E-02 2.2181893137E-01 + 8.7743901879E-02 3.1283521288E-02 3.5097296548E-01 + -1.4528751010E-01 -2.0973035216E-02 1.9744069347E-01 + 4.4900173905E-02 1.6547101408E-01 2.2038300135E-01 + 1.7723500319E-02 4.7901083136E-02 1.8676049509E-01 + -2.0130281456E-02 1.2809856520E-01 1.7034875490E-01 + -7.4122737443E-02 -3.5899112017E-02 2.5864925192E-01 + 6.9403875799E-02 -1.5220730437E-02 3.0363975528E-01 +:STRIO: + -2.5761247538E+02 -1.5273672972E+00 -1.2063978276E+01 + -1.5273672972E+00 -1.7155040249E+02 -4.9797444352E+00 + -1.2063978276E+01 -4.9797444352E+00 -2.1623105616E+02 +:STRESS: + -1.0766889676E+02 6.9095753434E+00 3.3132808056E+00 + 6.9095753434E+00 -4.3009165905E+02 -2.9054034093E+01 + 3.3132808056E+00 -2.9054034093E+01 -2.7809294896E+02 +:PRESIO: 2.1513131134E+02 +:PRES: 2.7195116826E+02 +:PRESIG: 2.1782045273E+02 +:MIND: +H - H: 9.0287492852E-01 +O - O: 3.6791133513E+00 +H - O: 1.2047208800E+00 +:MDSTEP: 14 +:MDTM: 19.10 +:TWIST: 0 +:TEL: 50000 +:TIO: 49934.8349524753 +:TEN: -2.4684042801E+01 +:KEN: 2.3427290777E-01 +:KENIG: 2.3720131912E-01 +:FEN: -2.4918315709E+01 +:UEN: -2.4703382529E+01 +:TSEN: -2.1493318037E-01 +:TENX: -2.4692312976E+01 +:R: + 1.1901423710E+01 2.0670518039E+00 1.1519030866E+01 + 3.9576210605E+00 1.2948741498E+00 1.1589113501E+01 + 8.5824119356E+00 9.8509622777E-01 1.0738031411E+01 + 1.1584598059E+01 5.2268459701E+00 1.0587049324E+01 + 4.2248866770E+00 5.8076957372E+00 1.1032335347E+01 + 7.6989570682E+00 5.7077536553E+00 1.1012043056E+01 + 1.1057615943E+01 8.8453155973E+00 1.1301139917E+01 + 3.9771724886E+00 9.5032573824E+00 1.1451038422E+01 + 8.3822293656E+00 8.9875160226E+00 1.1196101490E+01 + 1.1444807993E+01 1.3451070957E+00 2.4107755664E+00 + 3.9309511749E+00 1.4264163358E+00 2.7332043741E+00 + 8.0182283278E+00 9.8424519902E-01 3.4839095367E+00 + 4.9822283570E-01 5.3300628285E+00 3.4455650808E+00 + 4.7304639473E+00 5.7385444250E+00 2.9988934208E+00 + 7.1444472127E+00 5.9531943039E+00 2.7183449928E+00 + 1.1968818426E+01 8.6160946387E+00 2.9755778961E+00 + 3.5552639302E+00 1.0006621470E+01 3.0315620528E+00 + 7.7687499418E+00 9.4127503003E+00 2.6246137461E+00 + 3.2754120141E-01 8.0901272727E-01 7.2599393941E+00 + 4.4974903073E+00 1.7238443525E+00 6.6398841811E+00 + 7.8275342383E+00 7.7107029151E-01 7.2238681294E+00 + 5.2205745776E-01 5.2045199271E+00 6.7788685219E+00 + 4.0123923928E+00 5.4552103951E+00 6.6297075137E+00 + 7.9304015432E+00 5.4728897708E+00 6.9365985171E+00 + 1.1761197559E+01 9.6777885217E+00 7.0963505330E+00 + 4.0866375974E+00 9.0027656384E+00 6.5675532405E+00 + 7.6177517618E+00 9.3418365595E+00 7.0539116078E+00 + 3.3558322701E-01 1.0168294247E+01 1.1782490913E+01 + 3.5576097255E+00 1.0446247869E+01 1.1561923900E+01 + 8.3890077736E+00 1.1192019760E+01 1.1238107531E+01 + 6.8849936164E-02 3.1290744764E+00 1.1390753678E+01 + 3.7068789319E+00 2.7763393541E+00 1.0624793291E+01 + 8.0801778567E+00 2.7553150029E+00 1.0852239852E+01 + 1.1345374646E+01 6.1330933737E+00 1.0897359360E+01 + 3.5409573712E+00 7.0261196289E+00 1.0986169821E+01 + 8.1565488079E+00 6.4818220292E+00 1.0809096444E+01 + 1.5259343836E-01 1.0827980625E+01 2.9753781968E+00 + 4.4366453167E+00 1.1192744151E+01 3.2593857599E+00 + 7.7047007689E+00 1.0751802745E+01 2.5485032527E+00 + 1.1527018142E+01 2.2818795326E+00 3.0584874251E+00 + 3.8505567438E+00 2.7707193528E+00 3.3399017511E+00 + 7.9682991741E+00 2.4421262206E+00 2.8888882395E+00 + 1.5373558370E-01 6.3017167733E+00 3.3406130548E+00 + 4.4917044485E+00 6.8742818531E+00 3.3358570303E+00 + 8.4333436447E+00 6.3028147170E+00 3.7044135902E+00 + 1.1556977660E+01 1.0834276795E+01 7.0157279219E+00 + 4.0195747876E+00 1.0756755516E+01 7.0280804895E+00 + 8.1183225199E+00 1.0698288823E+01 7.6575832167E+00 + 9.5163164292E-01 2.5447385908E+00 7.1345510265E+00 + 3.8036688391E+00 2.7797088665E+00 7.1777488308E+00 + 8.3699946196E+00 2.7130361357E+00 7.1149457554E+00 + 6.5289586062E-02 6.3552344325E+00 7.1869380850E+00 + 4.5427730222E+00 6.9912481222E+00 6.5179779053E+00 + 7.6613276133E+00 6.7047843561E+00 7.0528545857E+00 + 4.8636279802E-02 7.9091638135E-02 3.0992332126E-01 + 3.9129888604E+00 2.2629694158E-02 2.1243607395E-01 + 8.0837289024E+00 1.1871152815E+01 1.1990306642E+01 + 1.1919373831E+01 3.9794058195E+00 1.4354126771E-01 + 3.9555391962E+00 3.9459677521E+00 3.2191098172E-01 + 7.8488326757E+00 4.0455888199E+00 1.8469141729E-01 + 7.3183518768E-02 8.1316190532E+00 3.1805159631E-01 + 3.7217484389E+00 7.9868428154E+00 2.5246075205E-01 + 8.0840825227E+00 7.9057023045E+00 6.9704533122E-02 + 1.1996354394E+01 1.1905723616E+01 4.4040569622E+00 + 4.1276991777E+00 1.1958204198E+01 4.2788695733E+00 + 7.8874870905E+00 9.3019030760E-02 4.3465694543E+00 + 1.1949565496E+01 4.0055118593E+00 4.2905672660E+00 + 3.9391624203E+00 3.8255210131E+00 3.9763433965E+00 + 8.0576558313E+00 4.1706373225E+00 4.4294100772E+00 + 1.0050534168E-01 8.0148659755E+00 4.2988210665E+00 + 4.0633567339E+00 8.1499211583E+00 4.2624163263E+00 + 7.9203506020E+00 8.0275747567E+00 4.2739342083E+00 + 1.1983236648E+01 1.1976975011E+01 8.5205850376E+00 + 4.2058659085E+00 9.1702750160E-02 8.0349602105E+00 + 8.1809766431E+00 2.9472982920E-02 8.0659143174E+00 + 1.1953186034E+01 3.9371870189E+00 8.3017547066E+00 + 3.9572258788E+00 4.0397946829E+00 8.1602679050E+00 + 7.8847720622E+00 4.0069593005E+00 8.3861793777E+00 + 1.0791722459E-01 7.7138238960E+00 8.2367251576E+00 + 4.1013132098E+00 7.9524331775E+00 8.2464130784E+00 + 7.9457696142E+00 8.0254109584E+00 8.2070394552E+00 +:V: + -2.0071831154E-03 9.6696334426E-03 7.2393771289E-03 + -5.4886560922E-04 -1.6128421579E-03 7.9338827654E-03 + 1.0997782829E-02 -8.0011544420E-03 -7.9601267416E-03 + -7.2022488946E-03 -5.8818360315E-03 -1.0891786307E-02 + 4.7206669154E-03 5.7357117613E-03 -1.9589567992E-03 + -7.1377478880E-03 2.2278358811E-03 -2.0070163656E-03 + -1.8775317852E-02 -1.0533178371E-02 2.0027844851E-03 + 4.3189322199E-04 -5.2976738106E-04 5.1425859828E-03 + 7.2991889273E-03 -7.1495230881E-03 2.6298231942E-04 + -1.0530603249E-02 -3.2956439403E-03 -1.4180592006E-02 + -1.3533246674E-03 -9.4616288615E-04 -8.1391984518E-03 + 6.8197128519E-04 -6.8046797950E-03 5.1227140979E-03 + 1.0176935752E-02 -3.4543817677E-03 5.4451090137E-03 + 1.3911497246E-02 3.9856419456E-03 -3.1407187193E-03 + -1.6945724633E-02 8.7264265667E-03 -8.7141743074E-03 + -8.1378063389E-04 -1.4370118440E-02 -4.1716409372E-03 + -9.1251049794E-03 9.6615676773E-03 -2.0706440308E-03 + -4.1335860735E-03 -1.5325476549E-03 -9.5145794149E-03 + 6.2941165141E-03 -1.1140039092E-02 1.6073187569E-03 + 9.9695573760E-03 4.2164847195E-03 -9.7578942427E-03 + -4.0814603695E-03 -1.0027773330E-02 -5.5062591806E-04 + 1.0179389509E-02 -5.5418509591E-03 -7.3985535069E-03 + -1.3360275914E-05 -9.9746819783E-05 -9.3418109696E-03 + -7.4004430786E-04 -7.9143910871E-04 -3.9798169873E-03 + -4.1528538229E-03 2.6806047196E-03 -5.8128379404E-04 + 1.2922214592E-03 -7.7968269357E-03 -1.0709761148E-02 + -7.4560457303E-03 -2.0114405511E-03 -2.2171628301E-03 + 7.0517045433E-03 -7.1756191598E-03 1.2041896103E-02 + -9.2332422280E-03 -4.4257691286E-04 7.6169157211E-03 + 8.1131651581E-03 8.1000410991E-03 -1.2553354271E-03 + 2.0823202091E-03 9.8744021461E-03 2.4668198300E-03 + -5.4321740759E-03 4.2781243665E-03 -1.0080700302E-02 + 1.0905629516E-03 3.5745137825E-03 -5.5333285786E-03 + -1.2547792543E-02 -5.5804906443E-03 -3.7047398483E-03 + -9.2955685605E-03 9.0087939002E-03 -3.5842662376E-03 + 3.7978378680E-03 9.4941538935E-04 -6.9204831850E-03 + 2.8825886343E-03 4.3154283495E-03 -3.3194610640E-03 + 9.1506673005E-03 1.0995725837E-02 9.0175441633E-04 + -5.5250120021E-03 4.4249791372E-03 -1.0975600159E-02 + -8.8978272605E-03 -3.5678983232E-03 -4.8972762519E-04 + -3.0374314632E-03 2.4531045354E-03 2.7034033374E-03 + -5.7172080575E-04 -1.3363883174E-03 -4.9186883606E-03 + 2.2463232637E-03 -2.8460097307E-03 3.4867787438E-03 + 9.1304103660E-03 6.3776367629E-03 3.2883367948E-03 + 9.7307283536E-03 -4.5085754079E-03 1.1231739005E-02 + -8.6160892480E-03 6.1110723461E-03 -2.5285957530E-03 + 5.1946981269E-05 3.2490051171E-03 -2.0849058606E-03 + 2.4133458330E-03 1.5863786997E-03 9.5216615939E-03 + 1.8082317719E-02 -2.5889974484E-04 -1.8502297789E-04 + -4.3708382883E-03 4.3829692334E-03 8.1158894504E-04 + 7.3452500541E-03 2.7966867189E-03 -6.2913641605E-04 + 6.5945792878E-04 -2.9540602632E-03 8.9188453377E-04 + 1.0346870053E-02 8.2308771975E-03 -1.1614962182E-02 + -6.4047251548E-03 3.4133896208E-03 -1.7712796127E-03 + 9.0234752902E-04 1.4949837098E-03 1.5770604367E-03 + -1.6173477602E-03 3.3510031622E-04 -1.0559647116E-04 + 1.4004786800E-03 -2.0641100665E-03 -3.9715956205E-03 + -1.5587020375E-03 -2.8988913466E-05 -1.1814066622E-03 + -8.4999940310E-04 -9.9736121277E-04 1.8668459999E-03 + -2.8653541433E-03 8.2687562277E-04 -6.5318018384E-04 + 1.4701461344E-03 2.2984371920E-03 1.8739732900E-03 + -5.2261343847E-03 -2.6821863455E-04 6.8932396577E-04 + 1.5304878101E-03 -1.8390692290E-03 -2.7337461445E-03 + -6.8134151635E-05 -1.7430252825E-03 3.4363546058E-03 + 2.3324262489E-03 -5.8327406960E-04 1.2582916644E-03 + -2.1501925517E-03 1.4641417684E-03 2.5363636379E-03 + -9.8253438614E-04 -2.5646584565E-05 1.3155840275E-03 + -1.1567414187E-03 -2.9809760925E-03 -4.4858286882E-03 + 1.0910889415E-03 3.1508395233E-03 3.8520115272E-03 + 1.8947786622E-03 2.2754911351E-04 1.5867758269E-03 + 1.1476866483E-03 2.9384341211E-03 7.4449372327E-04 + -1.4987417220E-03 6.2708880599E-04 9.6298455159E-04 + -3.1993195661E-04 -4.8568508708E-04 5.7663081892E-03 + 3.8888917547E-03 1.7663203873E-03 -3.4835499540E-03 + 3.5076644555E-03 4.6303936248E-04 -2.6390698160E-03 + -9.6024308889E-04 -1.2327449000E-03 1.4913136935E-03 + -7.9945098702E-04 8.7749612370E-04 -1.1151070859E-03 + -2.1821910363E-03 1.3195333900E-04 3.0766240070E-03 + 2.0374231584E-03 -5.2997984320E-03 2.7974986839E-04 + 1.8748457131E-03 -9.0199451250E-04 5.0967301851E-04 + -9.9124379188E-04 4.8466034018E-04 -2.2317521308E-04 +:F: + -6.2434875420E-02 -4.2552639836E-01 -8.1710404548E-03 + 2.5282694236E-02 3.8527706013E-01 -2.1975062704E-01 + 5.9493877851E-02 1.3204525556E-01 -9.8508218719E-02 + 5.9720646730E-02 -2.6175265021E-01 -2.0037760838E-01 + 8.5829447075E-02 -1.3554892766E-01 -4.7907796251E-02 + -2.9453109665E-01 -4.4830653092E-01 4.1259341100E-02 + -1.8337503085E-01 7.9962954588E-02 -1.7746980608E-01 + 1.9542783866E-01 -2.4262893308E-01 -1.4885958909E-01 + 9.4752495949E-02 3.4704460214E-01 -3.0246581413E-01 + -5.0260606415E-02 -1.4417608004E-01 -1.4089479011E-01 + -7.9464174976E-03 -8.1958665632E-02 -9.9155008148E-02 + 1.1272526280E-01 6.4982382447E-01 -6.5823078532E-01 + 2.1667087225E-01 -2.1062264292E-01 -1.0375710748E-01 + 7.5918237124E-02 -1.9838390932E-01 -1.0912090395E-01 + -7.6708089378E-02 -2.1688419699E-02 -8.6198747105E-02 + -4.7453032592E-02 1.8618184120E-01 -3.6742157196E-01 + -1.0733526877E-01 -1.1796171919E-01 -7.5116796858E-02 + -3.5097336254E-03 -7.9418890789E-02 -3.9091704954E-02 + 7.6729971889E-02 1.6528545505E-01 -2.3449078273E-01 + 9.4439190016E-02 -8.5946623570E-02 -1.0209270150E-01 + -4.0030738952E-01 7.9890043900E-01 -9.1172297853E-01 + 8.7633028736E-02 -1.0752049770E-01 -1.1264744939E-01 + -1.3107196915E-02 -1.6892971488E-02 -4.8131697418E-02 + 3.4828096826E-02 -1.4076288096E-01 -7.1136020699E-02 + 2.0707998283E-02 -2.1813749839E-01 -3.1831173170E-02 + -1.5616785884E-02 5.3854518032E-02 -4.2402601596E-02 + -6.5727195795E-02 -1.4530225968E-03 -1.3231295620E-01 + 5.9588138704E-02 4.2618941547E-02 -2.6388485812E-02 + -1.9986938692E-01 2.6234472988E-01 -5.9696049112E-02 + 5.7894302205E-01 -1.3636474329E+00 -1.4257258023E+00 + 2.6374533577E-01 -7.5175948965E-01 -1.0207867039E+00 + -2.0363174514E-02 1.7099764075E-02 -7.4141535347E-02 + 2.2317359698E-03 -2.3077618421E-02 -5.4138164110E-02 + -1.3092415842E-01 3.9728649615E-01 7.4421024448E-02 + -1.0462421280E-01 -6.6386407965E-02 -2.1767798335E-01 + 2.7577701744E-01 3.7419560407E-01 -2.2157814798E-01 + 1.5455901490E-02 -4.7590892332E-02 -7.9690339383E-02 + 2.6631373551E-01 -3.8394641769E-01 -5.8072375123E-01 + -1.8154751658E-02 6.1130263170E-02 -4.8053703117E-02 + -1.0896683485E-02 1.6428069838E-01 7.8799010514E-02 + -8.7141622262E-02 -7.7067190083E-01 -4.9846287647E-01 + -3.8681428575E-03 9.6738166315E-02 -8.5325561268E-02 + -1.1548024195E-01 3.1867623896E-01 -1.1147443942E-01 + 2.8537117473E-02 1.1333725539E-02 -9.7879111066E-02 + 9.4413346100E-02 -3.3518052901E-02 -1.5410622307E-02 + -8.4067474717E-02 9.5394154764E-02 -1.0034461386E-01 + -2.9358572950E-02 -9.6827071520E-02 -9.0174345705E-02 + 1.3582942291E-02 -4.2452051926E-01 -1.2448160454E-01 + 4.8808117167E-02 -1.1636376748E-03 -5.0022815869E-02 + -9.4879228315E-02 -8.5167134923E-02 -1.1361058710E-01 + 4.3792146545E-02 -1.5257251795E-03 -6.6299206508E-02 + -5.9017933502E-02 4.5421895634E-02 -7.4797126809E-02 + 4.9267309259E-02 -4.9622204132E-02 -4.8205048330E-02 + -6.1490433314E-02 5.5920572365E-02 -8.7955301000E-02 + -4.3638036025E-03 2.4037360570E-03 -5.4253640908E-03 + 4.1083248974E-02 -2.8359841080E-01 2.9913135772E-01 + -6.3461437679E-01 1.2417572639E+00 1.5461737172E+00 + -1.5827593659E-01 1.0821043606E+00 1.1573660316E+00 + -1.2298010672E-02 2.1338159013E-02 3.7791279132E-02 + -1.8077463069E-02 -5.5334334445E-02 1.6168921944E-01 + 1.3993069586E-01 -1.5978714939E-01 1.6257133781E-01 + 3.9882125362E-02 -6.5017629059E-03 3.5833477766E-01 + -1.1482903463E-01 -1.9745777879E-01 4.3900272517E-01 + 1.2440422755E-02 2.2486415227E-02 1.2998728180E-01 + -1.8247965365E-01 4.7003541338E-01 6.4987061126E-01 + -7.6482098879E-02 -6.9882602794E-01 7.2988976125E-01 + -6.6239287416E-02 -1.9174272556E-01 1.8460103035E-01 + 3.9118140652E-02 8.8706522561E-01 6.1138470035E-01 + 1.1708229851E-02 -6.2055735565E-02 4.0035479474E-02 + 2.8184090674E-02 -8.1778002066E-02 4.5348295518E-01 + -1.0327664766E-01 1.8773574972E-01 1.2355270640E-01 + 3.0702173206E-02 9.5507469735E-02 9.0204048568E-02 + -1.1219401668E-02 -7.3860194129E-02 3.7495494495E-01 + 8.1661836059E-04 7.7871547646E-02 2.1099940611E-01 + 4.0988711825E-01 -3.1364607404E-01 1.1012776264E+00 + -5.2894860370E-02 -9.0237929447E-02 7.0367155018E-02 + 7.2068095853E-03 2.0789019545E-01 2.2293323678E-01 + -2.0002823393E-02 -1.1677829502E-02 7.6827084668E-02 + 2.2507261616E-02 1.5292263220E-01 1.5405339071E-01 + -3.2892746753E-02 2.7843623328E-02 1.5687912922E-01 + 7.2312422778E-02 4.6836729554E-02 2.0989519693E-01 +:STRIO: + -2.6214898197E+02 -9.6805709449E-01 -1.1629018766E+01 + -9.6805709449E-01 -1.6608145342E+02 -4.3163339539E+00 + -1.1629018766E+01 -4.3163339539E+00 -2.1784936678E+02 +:STRESS: + -1.2231359602E+02 1.4146276613E+01 9.2092522204E+00 + 1.4146276613E+01 -4.6884880798E+02 -3.0093042482E+01 + 9.2092522204E+00 -3.0093042482E+01 -3.2027769868E+02 +:PRESIO: 2.1535993405E+02 +:PRES: 3.0381336756E+02 +:PRESIG: 2.1805193323E+02 +:MIND: +H - H: 9.2182393940E-01 +O - O: 3.6520252319E+00 +H - O: 1.0584046476E+00 +:MDSTEP: 15 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 50000 +:TIO: 50061.2782638232 +:TEN: -2.4686980470E+01 +:KEN: 2.3486612576E-01 +:KENIG: 2.3780195233E-01 +:FEN: -2.4921846595E+01 +:UEN: -2.4706913415E+01 +:TSEN: -2.1493318037E-01 +:TENX: -2.4697132485E+01 +:R: + 1.1892964839E+01 2.1061120247E+00 1.1548996622E+01 + 3.9554065608E+00 1.2890906692E+00 1.1621463369E+01 + 8.6281021250E+00 9.5226358903E-01 1.0704832081E+01 + 1.1554906068E+01 5.2018747533E+00 1.0541470248E+01 + 4.2446389784E+00 5.8311369844E+00 1.1024110036E+01 + 7.6687076969E+00 5.7159376743E+00 1.1003826229E+01 + 1.0979423644E+01 8.8018743451E+00 1.1309022180E+01 + 3.9794162143E+00 9.5004984090E+00 1.1471992021E+01 + 8.4126824157E+00 8.9587111764E+00 1.1196486733E+01 + 1.1401074305E+01 1.3311212922E+00 2.3517130358E+00 + 3.9253273441E+00 1.4223066613E+00 2.6992618417E+00 + 8.0213153577E+00 9.5757339176E-01 3.5035952430E+00 + 5.4087899542E-01 5.3152648914E+00 3.4678766774E+00 + 4.7882606784E+00 5.7545908070E+00 2.9856308946E+00 + 7.0740811774E+00 5.9892878077E+00 2.6820511243E+00 + 1.1965337379E+01 8.5570083945E+00 2.9574441867E+00 + 3.5172188318E+00 1.0046364154E+01 3.0228108149E+00 + 7.7516208733E+00 9.4062177903E+00 2.5851143236E+00 + 3.5378939398E-01 7.6325651086E-01 7.2660509593E+00 + 4.5390030267E+00 1.7411085650E+00 6.5992303353E+00 + 7.8096975046E+00 7.3139573638E-01 7.2194654150E+00 + 5.6442343920E-01 5.1813158768E+00 6.7479622624E+00 + 4.0123065483E+00 5.4547579346E+00 6.5909026398E+00 + 7.9274174178E+00 5.4692840772E+00 6.9199489415E+00 + 1.1744045054E+01 9.6883835929E+00 7.0938688252E+00 + 4.0919535005E+00 8.9705973112E+00 6.5230957888E+00 + 7.5867165843E+00 9.3335019923E+00 7.0444203770E+00 + 3.6492937489E-01 1.0138672749E+01 1.1832305820E+01 + 3.5189013560E+00 1.0445025380E+01 1.1593333456E+01 + 8.4239592073E+00 1.1222395367E+01 1.1229589616E+01 + 7.8088577213E-02 3.1682235062E+00 1.1398595070E+01 + 3.6843320149E+00 2.7940987171E+00 1.0582867472E+01 + 8.0847000536E+00 2.7700665667E+00 1.0829195350E+01 + 1.1293098214E+01 6.1109042431E+00 1.0882187917E+01 + 3.5022125398E+00 7.0632786333E+00 1.0970817494E+01 + 8.1729209555E+00 6.4866253700E+00 1.0779916762E+01 + 1.6456880602E-01 1.0845743927E+01 2.9614438387E+00 + 4.4751663214E+00 1.1237393693E+01 3.2617690752E+00 + 7.6817744666E+00 1.0770272849E+01 2.5029315692E+00 + 1.1490138871E+01 2.2674840260E+00 3.0566424306E+00 + 3.8377731808E+00 2.7790860919E+00 3.3499387817E+00 + 7.9659221605E+00 2.4368161966E+00 2.8683169260E+00 + 1.6277084406E-01 6.2906706197E+00 3.3547954811E+00 + 4.5295881149E+00 6.9007237654E+00 3.3492491738E+00 + 8.4738670981E+00 6.2840626345E+00 3.7508984590E+00 + 1.1521095011E+01 1.0859810279E+01 7.0050211749E+00 + 4.0197216133E+00 1.0769987200E+01 7.0192351334E+00 + 8.1283499715E+00 1.0703871354E+01 7.6967312485E+00 + 1.0266403945E+00 2.5436635456E+00 7.1336682495E+00 + 3.7853444290E+00 2.7976644555E+00 7.1808459171E+00 + 8.4005198377E+00 2.7246161807E+00 7.1121856210E+00 + 6.7883627792E-02 6.3431047324E+00 7.1904580876E+00 + 4.5857433933E+00 7.0252240930E+00 6.4697576961E+00 + 7.6346567615E+00 6.7190524316E+00 7.0453134030E+00 + 5.2372434248E-02 8.5284415197E-02 3.1645375793E-01 + 3.9063020056E+00 2.3934550158E-02 2.1208635113E-01 + 8.0893435992E+00 1.1862967319E+01 1.1974309729E+01 + 1.1912871468E+01 3.9796028130E+00 1.3898711447E-01 + 3.9520149804E+00 3.9418430341E+00 3.2965434389E-01 + 7.8369593691E+00 4.0489974426E+00 1.8203338626E-01 + 7.9313717258E-02 8.1410921313E+00 3.2586104025E-01 + 3.7001139996E+00 7.9857299756E+00 2.5542085697E-01 + 8.0903880044E+00 7.8980272077E+00 5.8510260748E-02 + 1.1996075834E+01 1.1898510769E+01 4.4183280857E+00 + 4.1373063860E+00 1.1955926058E+01 4.2842717071E+00 + 7.8785587987E+00 9.8878599303E-02 4.3572886802E+00 + 1.1945476529E+01 4.0053494521E+00 4.2960703724E+00 + 3.9343827750E+00 3.8134340239E+00 3.9579426826E+00 + 8.0621784429E+00 4.1836696015E+00 4.4453764536E+00 + 1.0836158318E-01 8.0157844997E+00 4.3055262061E+00 + 4.0680800764E+00 8.1621468657E+00 4.2655361464E+00 + 7.9141519598E+00 8.0302000799E+00 4.2779492241E+00 + 1.1981908234E+01 1.1974941711E+01 8.5445783723E+00 + 4.2219735478E+00 9.9041489053E-02 8.0205935196E+00 + 8.1956251371E+00 3.1298945497E-02 8.0553062352E+00 + 1.1949193305E+01 3.9320546728E+00 8.3079521964E+00 + 3.9539167445E+00 4.0434900970E+00 8.1557145639E+00 + 7.8757277846E+00 4.0075024164E+00 8.3989449569E+00 + 1.1636262195E-01 7.6919174691E+00 8.2379289920E+00 + 4.1090689952E+00 7.9487053650E+00 8.2485700594E+00 + 7.9416851697E+00 8.0274320964E+00 8.2061765863E+00 +:V: + -2.0664312768E-03 9.2926657200E-03 7.2452927842E-03 + -5.0292487601E-04 -1.1899454912E-03 7.7031539900E-03 + 1.1051417743E-02 -7.8384769237E-03 -8.1827905637E-03 + -7.0844582130E-03 -6.1878171102E-03 -1.1158697115E-02 + 4.7866219494E-03 5.5577246871E-03 -2.0111530548E-03 + -7.4594165745E-03 1.8352542883E-03 -1.9795207765E-03 + -1.9045169132E-02 -1.0447106928E-02 1.7856847243E-03 + 6.5787364188E-04 -7.2916401810E-04 4.9358731947E-03 + 7.3983014960E-03 -6.7943007454E-03 -5.1024385072E-05 + -1.0526911621E-02 -3.5495081768E-03 -1.4395346102E-02 + -1.3762158655E-03 -1.0383145976E-03 -8.3313431196E-03 + 7.8865915798E-04 -6.2914328302E-03 4.6040526819E-03 + 1.0428958408E-02 -3.6049050666E-03 5.3362073645E-03 + 1.3963229440E-02 3.7393894393E-03 -3.2686881490E-03 + -1.6995164729E-02 8.7354628413E-03 -8.8168772675E-03 + -8.5633248620E-04 -1.4189227062E-02 -4.5920512248E-03 + -9.2578324235E-03 9.5945293016E-03 -2.1360299988E-03 + -4.1000367093E-03 -1.7083017213E-03 -9.5783404395E-03 + 6.3817134874E-03 -1.0986875049E-02 1.3338831300E-03 + 1.0081841138E-02 4.1091189084E-03 -9.9012522981E-03 + -4.3995476930E-03 -9.4003248642E-03 -1.2739905331E-03 + 1.0284526719E-02 -5.7152602656E-03 -7.5850476874E-03 + -4.4683678855E-05 -1.2921815794E-04 -9.4193642961E-03 + -6.2011950561E-04 -1.0395956890E-03 -4.1016482164E-03 + -4.0825306506E-03 2.3848204353E-03 -5.6209839631E-04 + 1.2249002210E-03 -7.6873110086E-03 -1.0799724947E-02 + -7.5158575322E-03 -1.9715981533E-03 -2.4087256658E-03 + 7.1563588007E-03 -7.1881896014E-03 1.1997664260E-02 + -9.4656401368E-03 -2.4935919395E-04 7.5330699454E-03 + 8.4977963353E-03 7.1302500475E-03 -2.2567854876E-03 + 2.3262765269E-03 9.4449967982E-03 1.6919402479E-03 + -5.4119751645E-03 4.3095289599E-03 -1.0217602329E-02 + 1.0309216184E-03 3.5281638301E-03 -5.6591715051E-03 + -1.2642507244E-02 -5.1948640868E-03 -3.5995925546E-03 + -9.4474951911E-03 9.0082895721E-03 -3.8661362713E-03 + 4.0211400655E-03 1.2449371824E-03 -7.1772463997E-03 + 2.8933797812E-03 4.2065387569E-03 -3.5025452285E-03 + 9.4056039898E-03 1.0704770281E-02 3.9605162678E-04 + -5.5401778362E-03 4.5900243896E-03 -1.1038242170E-02 + -8.9018311001E-03 -3.4074523606E-03 -3.5296844999E-04 + -3.1243277041E-03 1.8932011961E-03 2.3200017196E-03 + -5.5864407899E-04 -1.2091898596E-03 -5.0137102209E-03 + 2.1153582181E-03 -2.5597482312E-03 3.3590135434E-03 + 9.1752460563E-03 6.3970011688E-03 3.1655163377E-03 + 9.9264166297E-03 -4.5977859147E-03 1.1231999321E-02 + -8.7183560837E-03 6.2919696127E-03 -2.6584945355E-03 + -1.1009245812E-05 3.1007700653E-03 -2.1961330319E-03 + 2.4329015783E-03 1.1657025721E-03 9.4041605987E-03 + 1.8160449664E-02 -2.6474033993E-04 -2.2591871605E-04 + -4.5015198157E-03 4.2987930147E-03 7.2005087444E-04 + 7.4270684629E-03 2.7688321520E-03 -7.2336494846E-04 + 5.4594971134E-04 -2.8980735149E-03 8.5225508916E-04 + 1.0395017747E-02 8.2368607741E-03 -1.1731497617E-02 + -6.4408418335E-03 3.5080668756E-03 -1.8952102660E-03 + 9.0040466390E-04 1.5063859272E-03 1.5877404937E-03 + -1.6115707933E-03 3.0606007237E-04 -6.4684850012E-05 + 1.3390138618E-03 -1.9749480437E-03 -3.8386864393E-03 + -1.5804180091E-03 7.9700123487E-05 -1.0700371231E-03 + -8.5734147203E-04 -9.9892031364E-04 1.8868560270E-03 + -2.8772701851E-03 8.2753539582E-04 -6.2380905297E-04 + 1.4943823199E-03 2.2712136023E-03 1.9083838430E-03 + -5.2393794297E-03 -2.7569180977E-04 7.4835134311E-04 + 1.5200961388E-03 -1.8657125962E-03 -2.6827789979E-03 + -6.7872091366E-05 -1.7343513230E-03 3.4686874786E-03 + 2.3159918029E-03 -5.3699818941E-04 1.3412138481E-03 + -2.1683617324E-03 1.3936922825E-03 2.6161225129E-03 + -9.9385614856E-04 -5.6543421500E-05 1.3471570832E-03 + -1.1583910068E-03 -2.9020419092E-03 -4.4397753142E-03 + 1.0950942230E-03 3.1527523593E-03 3.8708608523E-03 + 1.9054173589E-03 2.2427334187E-04 1.6541295498E-03 + 1.1370668533E-03 2.9750726560E-03 7.6230732604E-04 + -1.5022982802E-03 6.5074887040E-04 9.7627985896E-04 + -3.2011688354E-04 -4.9874362970E-04 5.8439064774E-03 + 3.9062490870E-03 1.7896301171E-03 -3.4655396956E-03 + 3.5621877350E-03 4.4781627940E-04 -2.5379755602E-03 + -9.7892283044E-04 -1.2443447931E-03 1.5122187616E-03 + -7.9817208732E-04 9.0855175547E-04 -1.0874487714E-03 + -2.1918656745E-03 1.3684318896E-04 3.1063202764E-03 + 2.0438444468E-03 -5.2974428273E-03 3.0344073510E-04 + 1.8743014527E-03 -9.0645762605E-04 5.3734154476E-04 + -9.8235770437E-04 4.8774017511E-04 -1.8416566075E-04 +:F: + -2.9186721027E-02 -3.0740185566E-01 -2.9727034206E-02 + 5.9830850638E-02 3.7522656441E-01 -2.4231965503E-01 + -3.7913716538E-02 2.0983133072E-01 -2.4303413513E-01 + 1.9723959265E-01 -2.4138762963E-01 -2.0001292194E-01 + -4.5370486402E-04 -2.1832745429E-01 -3.1534297777E-02 + -2.2802656005E-01 -2.6256402634E-01 2.0899879356E-02 + -1.6953762099E-01 1.4302726137E-01 -2.2079711176E-01 + 2.0231042371E-01 -1.0732664152E-01 -2.5197835268E-01 + 3.2171960476E-02 3.3048923016E-01 -2.5597240576E-01 + 1.2718819480E-01 -2.8385511889E-01 -1.4504949458E-01 + -2.3590627053E-02 -7.5086831784E-02 -1.8708521636E-01 + 7.1856145479E-02 3.0555599881E-01 -2.9550625521E-01 + 1.6210331083E-01 -3.3141682277E-02 -1.2570026436E-01 + -7.7185547451E-02 -2.6481861576E-01 -9.6755660018E-02 + 1.0231864004E-01 -2.0616258478E-02 -3.7633583783E-02 + -2.2545139704E-02 2.3055280560E-01 -3.5001261351E-01 + -6.6978850518E-02 -6.5460552423E-02 -2.6961936718E-02 + 9.0614535040E-02 -2.2192018185E-01 -1.0353556023E-02 + 3.6496851463E-02 1.8070459116E-01 -2.6100689574E-01 + 3.7987723074E-02 -1.3257626270E-01 -8.6838337873E-02 + -1.3632830209E-01 3.8048129959E-01 -3.6699938494E-01 + 3.0721813986E-02 -1.6286489880E-01 -1.6852563916E-01 + -4.2334578975E-02 -3.4688030036E-02 -2.6919696835E-02 + 1.8272440540E-01 -2.9388686394E-01 -1.1825030992E-01 + 1.3171929599E-01 -3.2415402975E-01 6.9728726197E-02 + -1.1236909863E-01 1.9240994436E-01 -4.5507539509E-02 + 9.5246988739E-03 8.5530606888E-02 -1.9247664426E-01 + 7.8814891318E-02 -1.6944808713E-02 -1.3251098154E-01 + -1.5042077942E-01 8.3155490179E-02 -1.3985713110E-01 + 4.8717076860E-02 -4.0976524025E-01 -3.4128477003E-01 + 1.5483024849E-01 -7.5500368875E-02 -3.6943052140E-01 + 9.2479210535E-02 9.9817206243E-03 -1.0118653617E-01 + -1.1525463695E-01 -8.2983802578E-02 -1.3197708311E-01 + 4.6876249698E-02 3.2366196579E-01 1.3674847927E-01 + -1.0258748176E-01 5.2806155103E-03 -2.5807368293E-01 + 9.4716386138E-02 1.4336875593E-01 -1.8736525805E-01 + -1.5591270396E-02 -1.7429470508E-01 -2.2270063225E-01 + 1.2448576172E-01 -2.0536002629E-01 -3.2182839211E-01 + 2.8195599634E-02 2.0189187662E-01 1.0357226347E-02 + 6.3268597389E-02 1.4400934771E-01 1.6692494340E-01 + -4.6609493190E-02 -2.3833730317E-01 -1.9931167555E-01 + 3.0872144399E-02 1.3769505137E-01 -5.0257217651E-02 + -1.3171219067E-01 2.0783852041E-01 -1.3833599235E-01 + -1.0075603868E-02 -1.9629871881E-02 -1.4183881278E-01 + 1.8747185087E-01 -9.4503238739E-02 -5.9196992674E-02 + -3.9647248746E-02 1.8446164116E-01 -1.1304358585E-01 + -8.2599316992E-02 -1.8768373114E-01 -9.3077731490E-02 + 4.9560914169E-03 -3.3186959395E-01 -1.4746723324E-01 + -3.1149495640E-02 -7.4603475171E-03 -2.1241749053E-02 + -1.0758372462E-01 -9.3357269801E-02 -5.4095242905E-02 + 5.2164845867E-02 -6.6547788972E-02 -9.6547038440E-02 + -1.4662044220E-01 7.3577027428E-02 -1.4201971614E-03 + -3.3064577448E-02 5.2176940884E-03 -8.0762033568E-02 + 4.0268695880E-02 8.9112182780E-02 -1.1991406229E-01 + -7.0905452290E-02 7.8798504703E-02 7.2099865139E-02 + 1.2614237908E-01 -1.4316130506E-01 2.8262569476E-01 + -3.0533852677E-01 1.2348425561E-01 5.3642472040E-01 + -6.4789964310E-02 4.5008191157E-01 4.7375445513E-01 + -4.5970019047E-02 9.6581242979E-03 1.4488986834E-01 + 2.3960800047E-03 2.0724562884E-02 2.8661810071E-01 + 1.2332859235E-01 -3.4562823176E-01 2.2253128665E-01 + 5.1061077366E-02 -8.4501044310E-02 4.3633840862E-01 + -1.1277295442E-01 -8.0114193369E-02 4.2390049835E-01 + -5.1324373273E-03 1.9220959628E-01 1.4290439911E-01 + -1.7279883361E-01 2.1262677784E-01 4.5110046731E-01 + -6.5231066047E-02 -3.7103631173E-01 2.5867648214E-01 + -4.1037346122E-02 -2.4200993813E-01 1.9018816618E-01 + -9.3421440489E-04 3.8281864689E-01 2.7534194727E-01 + -1.3231691470E-02 -7.8293386340E-02 2.0901513389E-02 + 2.1039356563E-02 2.3564685139E-02 4.1080025367E-01 + -1.0721393891E-01 1.7222780282E-01 8.7785558832E-02 + -1.2159557248E-03 2.0439877823E-01 4.5903603199E-02 + 2.5601228342E-02 -8.4254360464E-02 4.1169701778E-01 + 3.7150842247E-02 1.5661588669E-01 2.2758745363E-01 + 1.7172181972E-01 7.4678166170E-02 4.6252956129E-01 + -1.5918631254E-01 -7.6711623841E-03 1.4485678788E-01 + 5.3248870249E-02 1.8287157737E-01 2.2577785523E-01 + -3.8441135573E-04 7.3534876008E-02 1.7803295138E-01 + -4.0250188688E-02 1.6163260926E-01 1.6472787406E-01 + -7.4312978679E-02 -4.2807297087E-02 2.0571147468E-01 + 1.0545668292E-01 -2.9196022735E-02 3.5131797709E-01 +:STRIO: + -2.6716017914E+02 -3.7907260261E-01 -1.0950105731E+01 + -3.7907260261E-01 -1.6054232141E+02 -3.7311493905E+00 + -1.0950105731E+01 -3.7311493905E+00 -2.2001328317E+02 +:STRESS: + -1.2293493316E+02 8.2755928347E+00 8.0475557293E+00 + 8.2755928347E+00 -4.1661875254E+02 -3.6505360336E+01 + 8.0475557293E+00 -3.6505360336E+01 -2.8890385336E+02 +:PRESIO: 2.1590526124E+02 +:PRES: 2.7615251302E+02 +:PRESIG: 2.1860407701E+02 +:MIND: +H - H: 9.4780060325E-01 +O - O: 3.6248163958E+00 +H - O: 1.0377418171E+00 +:MDSTEP: 16 +:MDTM: 18.90 +:TWIST: 0 +:TEL: 50000 +:TIO: 50193.8662473588 +:TEN: -2.4680593266E+01 +:KEN: 2.3548817192E-01 +:KENIG: 2.3843177407E-01 +:FEN: -2.4916081438E+01 +:UEN: -2.4700470636E+01 +:TSEN: -2.1561080159E-01 +:TENX: -2.4692405272E+01 +:R: + 1.1884337889E+01 2.1438861164E+00 1.1578936937E+01 + 3.9534627395E+00 1.2850353536E+00 1.1652805294E+01 + 8.6737880929E+00 9.2028554759E-01 1.0670373851E+01 + 1.1526021813E+01 5.1756833987E+00 1.0494786151E+01 + 4.2644637820E+00 5.8536485315E+00 1.1015706581E+01 + 7.6372805631E+00 5.7229280418E+00 1.0995675835E+01 + 1.0900145254E+01 8.7589360477E+00 1.1315904449E+01 + 3.9826119686E+00 9.4972284540E+00 1.1491849578E+01 + 8.4434005545E+00 8.9313388778E+00 1.1195679606E+01 + 1.1357768596E+01 1.3157587871E+00 2.2917508909E+00 + 3.9195722441E+00 1.4178312655E+00 2.6643185408E+00 + 8.0247491783E+00 9.3222590433E-01 3.5219771089E+00 + 5.8445232831E-01 5.3002564832E+00 3.4896863089E+00 + 4.8459157635E+00 5.7694627239E+00 2.9718670094E+00 + 7.0039265227E+00 6.0254215100E+00 2.6454446298E+00 + 1.1961738034E+01 8.4987742120E+00 2.9376095553E+00 + 3.4787176289E+00 1.0085951673E+01 3.0139007701E+00 + 7.7348497121E+00 9.3986255924E+00 2.5454173965E+00 + 3.8030696138E-01 7.1817022663E-01 7.2709683062E+00 + 4.5808497390E+00 1.7578196762E+00 6.5580179075E+00 + 7.7911575696E+00 6.9334582357E-01 7.2133344257E+00 + 6.0709274949E-01 5.1572645854E+00 6.7161532643E+00 + 4.0120229358E+00 5.4541419839E+00 6.5518256225E+00 + 7.9252742248E+00 5.4642941081E+00 6.9026849630E+00 + 1.1727442075E+01 9.6975068721E+00 7.0917029491E+00 + 4.0967654089E+00 8.9392048395E+00 6.4782581483E+00 + 7.5556085874E+00 9.3255348445E+00 7.0339956024E+00 + 3.9475396719E-01 1.0108860321E+01 1.1881690896E+01 + 3.4793452129E+00 1.0444186099E+01 1.1624209391E+01 + 8.4592698878E+00 1.1250974626E+01 1.1219447809E+01 + 8.8084229440E-02 3.2071683042E+00 1.1404743104E+01 + 3.6621312348E+00 2.8119717232E+00 1.0540311348E+01 + 8.0887017998E+00 2.7844868305E+00 1.0805448268E+01 + 1.1240842923E+01 6.0901408106E+00 1.0867596941E+01 + 3.4628428861E+00 7.1006026414E+00 1.0954203545E+01 + 8.1897966984E+00 6.4921155118E+00 1.0749752999E+01 + 1.7651669711E-01 1.0862761443E+01 2.9464181908E+00 + 4.5144134339E+00 1.1281254132E+01 3.2626604235E+00 + 7.6588930568E+00 1.0789754328E+01 2.4572360346E+00 + 1.1453415358E+01 2.2537057805E+00 3.0555689850E+00 + 3.8247239442E+00 2.7863728603E+00 3.3590841625E+00 + 7.9636801514E+00 2.4321283067E+00 2.8474335063E+00 + 1.7122594647E-01 6.2805520719E+00 3.3683863013E+00 + 4.5675679030E+00 6.9271740158E+00 3.3620303888E+00 + 8.5154179838E+00 6.2647989602E+00 3.7972828457E+00 + 1.1484891898E+01 1.0886300528E+01 6.9937467589E+00 + 4.0194837601E+00 1.0782393534E+01 7.0099222584E+00 + 8.1384384184E+00 1.0707927172E+01 7.7353393996E+00 + 1.1017872288E+00 2.5425496449E+00 7.1326830685E+00 + 3.7664490368E+00 2.8152524679E+00 7.1837024092E+00 + 8.4314036616E+00 2.7359296004E+00 7.1089647754E+00 + 6.9803648230E-02 6.3312723647E+00 7.1939847641E+00 + 4.6287218841E+00 7.0593527495E+00 6.4209786607E+00 + 7.6080729639E+00 6.7337900165E+00 7.0371844666E+00 + 5.6081072875E-02 9.1546850736E-02 3.2305119576E-01 + 3.8996639504E+00 2.5160282901E-02 2.1190124185E-01 + 8.0948002368E+00 1.1854823402E+01 1.1958567329E+01 + 1.1906306501E+01 3.9800648020E+00 1.3469390687E-01 + 3.9484504614E+00 3.9377084046E+00 3.3751202561E-01 + 7.8250426155E+00 4.0524311098E+00 1.7953359270E-01 + 8.5539482246E-02 8.1503980711E+00 3.3383063809E-01 + 3.6784278107E+00 7.9845633198E+00 2.5864832650E-01 + 8.0966510951E+00 7.8902760803E+00 4.7522579496E-02 + 1.1995793209E+01 1.1891383523E+01 4.4327370230E+00 + 4.1468484340E+00 1.1953764149E+01 4.2899590978E+00 + 7.8695584801E+00 1.0454246135E-01 4.3682002738E+00 + 1.1941348021E+01 4.0050443428E+00 4.3017059308E+00 + 3.9295845253E+00 3.8015261335E+00 3.9396341147E+00 + 8.0667103711E+00 4.1967051450E+00 4.4614154179E+00 + 1.1625985576E-01 8.0167203291E+00 4.3124978639E+00 + 4.0727583150E+00 8.1745198762E+00 4.2687192927E+00 + 7.9079291872E+00 8.0329553271E+00 4.2820063583E+00 + 1.1980589833E+01 1.1972851262E+01 8.5689040615E+00 + 4.2381638489E+00 1.0649990352E-01 8.0063061765E+00 + 8.2104297897E+00 3.3175650919E-02 8.0449296384E+00 + 1.1945092031E+01 3.9268984344E+00 8.3142581466E+00 + 3.9506263727E+00 4.0473068384E+00 8.1512765799E+00 + 7.8666491147E+00 4.0080907576E+00 8.4118632869E+00 + 1.2481629186E-01 7.6700231837E+00 8.2392340889E+00 + 4.1168104490E+00 7.9449383369E+00 8.2508559659E+00 + 7.9376472109E+00 8.0294437281E+00 8.2055167229E+00 +:V: + -2.1306056151E-03 8.9105208021E-03 7.2573277446E-03 + -4.5329707026E-04 -7.1187034751E-04 7.4550310542E-03 + 1.1101808006E-02 -7.6608573335E-03 -8.4011398709E-03 + -6.9663690241E-03 -6.4564049843E-03 -1.1415676469E-02 + 4.8483241851E-03 5.3884808340E-03 -2.0602212130E-03 + -7.7700472540E-03 1.4985796149E-03 -1.9527012196E-03 + -1.9279746000E-02 -1.0370426954E-02 1.5931034921E-03 + 8.9069736309E-04 -8.9475876894E-04 4.7280602166E-03 + 7.5116803003E-03 -6.4017262072E-03 -3.8863711336E-04 + -1.0518701061E-02 -3.7731805009E-03 -1.4583229686E-02 + -1.3996979103E-03 -1.1207706299E-03 -8.5158439999E-03 + 9.2752891080E-04 -5.6866730957E-03 3.9795768303E-03 + 1.0688378545E-02 -3.7276396823E-03 5.2259105902E-03 + 1.4007276524E-02 3.5039557898E-03 -3.3919848740E-03 + -1.7021456373E-02 8.7444371061E-03 -8.9019086495E-03 + -9.0217530592E-04 -1.4015667678E-02 -5.0113962788E-03 + -9.3841756745E-03 9.5346606086E-03 -2.1961024253E-03 + -4.0646568362E-03 -1.8721719730E-03 -9.6323799210E-03 + 6.4778101984E-03 -1.0827415502E-02 1.0573010200E-03 + 1.0184706958E-02 4.0162529235E-03 -1.0030639926E-02 + -4.8025904864E-03 -8.7363099053E-03 -2.0826227086E-03 + 1.0382512019E-02 -5.8701677017E-03 -7.7598102144E-03 + -7.3849536274E-05 -1.5198233963E-04 -9.4891401569E-03 + -5.0044005362E-04 -1.2745766603E-03 -4.2171061168E-03 + -4.0110004219E-03 2.1021851914E-03 -5.3943599216E-04 + 1.1539404170E-03 -7.5661583709E-03 -1.0874753464E-02 + -7.5721005950E-03 -1.9204074218E-03 -2.5950933941E-03 + 7.2540868284E-03 -7.1996208870E-03 1.1948449168E-02 + -9.6990289647E-03 -8.5897566567E-05 7.4489456678E-03 + 9.0209430738E-03 6.0901962397E-03 -3.4006964408E-03 + 2.6504487498E-03 8.8490052149E-03 7.2881335422E-04 + -5.3884481528E-03 4.3330179362E-03 -1.0340959819E-02 + 9.7235033847E-04 3.4750940399E-03 -5.7780437503E-03 + -1.2731089950E-02 -4.8387021725E-03 -3.4906658516E-03 + -9.5960986277E-03 8.9913752967E-03 -4.1519195789E-03 + 4.2326608913E-03 1.4791420953E-03 -7.4245334142E-03 + 2.9033664049E-03 4.0951299794E-03 -3.6790737082E-03 + 9.6914405966E-03 1.0390720580E-02 -1.6293218921E-04 + -5.5532287084E-03 4.7406219170E-03 -1.1090469429E-02 + -8.9034494925E-03 -3.2722792762E-03 -2.2213135399E-04 + -3.2342202904E-03 1.1799453567E-03 1.8696773743E-03 + -5.4527707613E-04 -1.0876973684E-03 -5.1033551490E-03 + 1.9815688038E-03 -2.2982428909E-03 3.2318475914E-03 + 9.2224823645E-03 6.3922116210E-03 3.0379735996E-03 + 1.0107381745E-02 -4.6821904664E-03 1.1223320959E-02 + -8.8198063156E-03 6.4522942522E-03 -2.7838921580E-03 + -7.6943539912E-05 2.9412741474E-03 -2.3070143257E-03 + 2.4464942540E-03 6.8885312609E-04 9.2933905026E-03 + 1.8224599771E-02 -2.7605112178E-04 -2.6321593224E-04 + -4.6273892575E-03 4.1831326076E-03 6.1513257725E-04 + 7.5061821714E-03 2.7367105824E-03 -8.1342549169E-04 + 4.3453899499E-04 -2.8624882417E-03 8.0634368081E-04 + 1.0439416106E-02 8.2274205309E-03 -1.1833809185E-02 + -6.4748738426E-03 3.5847219199E-03 -2.0175119904E-03 + 8.9833903727E-04 1.5172230831E-03 1.5967236381E-03 + -1.6041856244E-03 2.7095370366E-04 -2.3490469606E-05 + 1.2580999896E-03 -1.8764906616E-03 -3.6854959815E-03 + -1.6105605173E-03 2.0909759908E-04 -9.3492100966E-04 + -8.6451947082E-04 -9.9992637796E-04 1.9050803451E-03 + -2.8873559821E-03 8.2736135402E-04 -5.9441859688E-04 + 1.5158092258E-03 2.2451669618E-03 1.9382884457E-03 + -5.2507293933E-03 -2.8426422089E-04 8.0762444577E-04 + 1.5055035465E-03 -1.8955921238E-03 -2.6277562717E-03 + -6.7596227299E-05 -1.7246573862E-03 3.4986022943E-03 + 2.2938519409E-03 -4.9009222019E-04 1.4295804333E-03 + -2.1896513068E-03 1.3121919345E-03 2.7067022916E-03 + -1.0061652775E-03 -8.8486827245E-05 1.3772003832E-03 + -1.1562245388E-03 -2.8035345830E-03 -4.3841095736E-03 + 1.0982393458E-03 3.1521040463E-03 3.8862411324E-03 + 1.9153879585E-03 2.2343912889E-04 1.7204642876E-03 + 1.1242180467E-03 3.0115538047E-03 7.7870843309E-04 + -1.5048190209E-03 6.7373375913E-04 9.8753793318E-04 + -3.2034693617E-04 -5.1109192100E-04 5.9186280310E-03 + 3.9221608985E-03 1.8128844104E-03 -3.4462148592E-03 + 3.6265068503E-03 4.3461688707E-04 -2.4265432498E-03 + -9.9717482010E-04 -1.2558896216E-03 1.5313320950E-03 + -7.9571906536E-04 9.4076622651E-04 -1.0588672544E-03 + -2.2010381717E-03 1.4156945826E-04 3.1331510806E-03 + 2.0492201396E-03 -5.2904998781E-03 3.2698028274E-04 + 1.8731133920E-03 -9.1017261976E-04 5.6373922087E-04 + -9.7204392773E-04 4.9098247414E-04 -1.4532846817E-04 +:F: + -7.2640297539E-02 -4.2438112507E-01 8.9984251736E-03 + 3.1115596563E-02 4.7965522296E-01 -2.4251514874E-01 + 6.3113540588E-02 1.5073612977E-01 -9.6736862656E-02 + 5.3358822504E-02 -1.9907784054E-01 -1.9099511776E-01 + 8.2099065739E-02 -1.1413888451E-01 -4.3819600807E-02 + -2.7962657546E-01 -3.4526038346E-01 3.8166087741E-02 + -1.3593592921E-01 5.3650555064E-02 -1.3115800813E-01 + 2.0683324058E-01 -1.8215764826E-01 -1.4528756682E-01 + 1.2596647861E-01 4.0528433597E-01 -3.4256175021E-01 + -5.1492504455E-02 -9.2264070890E-02 -1.0460594745E-01 + -1.0067910916E-02 -6.5137329476E-02 -9.1785465221E-02 + 1.6987997590E-01 8.0365442369E-01 -8.3887599364E-01 + 2.3747177312E-01 -1.6362056585E-01 -1.0092405098E-01 + 7.4224715926E-02 -1.7449035666E-01 -1.0295610982E-01 + -5.0257407111E-02 -1.4194964268E-02 -6.1986433257E-02 + -5.3794248361E-02 1.5969340798E-01 -3.6712090916E-01 + -1.0335611844E-01 -9.6447623119E-02 -6.7185261226E-02 + -4.0505875721E-03 -5.8819227482E-02 -2.9873495157E-02 + 9.6891577464E-02 1.6593558585E-01 -2.3731853900E-01 + 8.5919626565E-02 -5.6004696701E-02 -8.5159999741E-02 + -5.5300749083E-01 8.5188543044E-01 -1.0598893361E+00 + 8.3351814487E-02 -7.8707556311E-02 -9.7405857417E-02 + -9.1379978040E-03 -4.9388528621E-03 -4.2142500682E-02 + 3.3154630786E-02 -1.1686640108E-01 -6.2720368515E-02 + 1.8863599960E-02 -1.9101103053E-01 -2.6267716952E-02 + -2.0607036342E-02 6.7123090881E-02 -2.4855294823E-02 + -6.5637649471E-02 1.6716992552E-02 -1.2409945022E-01 + 5.2968474352E-02 3.8412555088E-02 -2.4456303859E-02 + -2.0857628386E-01 2.0822776913E-01 -5.3102242019E-02 + 8.2984991942E-01 -1.4764062358E+00 -1.6745873031E+00 + 4.0665124521E-01 -1.0364713567E+00 -1.3487124947E+00 + -1.9320160524E-02 6.6546161367E-03 -5.8278900980E-02 + 5.3787586803E-03 -3.1636094182E-02 -4.6004752920E-02 + -1.3057891510E-01 3.3823746318E-01 7.7360748716E-02 + -1.0612940477E-01 -8.7595235690E-02 -2.2637426406E-01 + 2.5711056110E-01 2.6481552836E-01 -2.0957258252E-01 + 1.6502152344E-02 -4.7741719424E-02 -7.0071301175E-02 + 3.2788762410E-01 -4.1384155442E-01 -6.7195238630E-01 + -1.9170970520E-02 3.8570538350E-02 -3.8891880838E-02 + -1.4443973273E-02 1.1553780638E-01 6.7193215577E-02 + -1.3016542497E-01 -1.0377731860E+00 -6.1291048822E-01 + -3.9186349523E-03 8.4820690173E-02 -7.9631897885E-02 + -1.1787720051E-01 2.7086385619E-01 -1.0672745391E-01 + 4.0576601601E-02 -2.6014459409E-02 -1.0276925888E-01 + 7.5864375017E-02 -2.8506294319E-02 -2.1423072165E-02 + -8.9667349308E-02 6.3370318326E-02 -9.3938137661E-02 + -3.4285729389E-02 -1.1322433844E-01 -9.0841139744E-02 + 5.0250313074E-03 -5.2069736413E-01 -1.0362026235E-01 + 3.9471473568E-02 -1.1064398563E-02 -4.3601103884E-02 + -8.9531957454E-02 -1.3675609939E-01 -1.3618196386E-01 + 4.5029848461E-02 -6.5061964019E-03 -5.8994389013E-02 + -5.4161448885E-02 6.3711359718E-03 -8.4963050901E-02 + 5.1448322885E-02 -6.9795590023E-02 -3.2582254014E-02 + -6.3228344921E-02 2.6480169342E-02 -8.6008990864E-02 + 2.6443031673E-04 4.4046027031E-03 -1.8772528372E-02 + 5.2257179636E-02 -3.6560210268E-01 3.0078218453E-01 + -8.9649835135E-01 1.3548748784E+00 1.7990930755E+00 + -2.8700807556E-01 1.3694364198E+00 1.4793773570E+00 + -1.5617086480E-02 2.2247766993E-02 2.4845996732E-02 + -1.1772334831E-02 -6.1351846489E-02 1.5626686666E-01 + 1.0963656667E-01 -1.2613923244E-01 1.1078529262E-01 + 3.0717230728E-02 -2.3565259142E-02 3.6429031591E-01 + -1.6295852195E-01 -2.5481754983E-01 4.7512248712E-01 + 1.2150338190E-02 2.4384218449E-02 1.1857767461E-01 + -2.4598825277E-01 4.7304500393E-01 7.3210259881E-01 + -1.3470774760E-01 -8.4158631206E-01 8.9689737273E-01 + -8.6549208605E-02 -2.0546042848E-01 1.7097260620E-01 + 8.4897253677E-02 1.1390119816E+00 7.1379307450E-01 + 7.0282785560E-03 -7.6280962408E-02 1.7238021047E-02 + 3.1546346774E-02 -4.5664605430E-02 4.4754159017E-01 + -1.2627827039E-01 2.0454407726E-01 1.0813806318E-01 + 3.5001578527E-02 8.9435847281E-02 6.7684528112E-02 + -1.4075322677E-02 -6.6724034946E-02 3.7153535682E-01 + 6.8454102921E-03 8.8476858671E-02 2.0456607896E-01 + 5.7019946522E-01 -2.8131425159E-01 1.2246177983E+00 + -5.2823329256E-02 -9.7591191998E-02 5.4687597921E-02 + 1.8134412313E-02 2.2911404964E-01 2.2709743214E-01 + -2.7741969771E-02 -1.3255022350E-02 5.6712139431E-02 + 2.1708420806E-02 1.8056917995E-01 1.5294350941E-01 + -2.8890100985E-02 3.2279298203E-02 1.4144051368E-01 + 8.5180365604E-02 5.2379675045E-02 2.0438917939E-01 +:STRIO: + -2.7229695626E+02 1.5215123059E-01 -1.0008422408E+01 + 1.5215123059E-01 -1.5486168859E+02 -3.0069003259E+00 + -1.0008422408E+01 -3.0069003259E+00 -2.2227262303E+02 +:STRESS: + -1.3444991363E+02 1.6142403164E+01 1.4964808657E+01 + 1.6142403164E+01 -4.5461336456E+02 -3.2720812534E+01 + 1.4964808657E+01 -3.2720812534E+01 -3.3484226648E+02 +:PRESIO: 2.1647708929E+02 +:PRES: 3.0796851489E+02 +:PRESIG: 2.1918305291E+02 +:MIND: +H - H: 9.7846894932E-01 +O - O: 3.5974991433E+00 +H - O: 1.0216502018E+00 +:MDSTEP: 17 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 50000 +:TIO: 50274.3168000587 +:TEN: -2.4683567083E+01 +:KEN: 2.3586561154E-01 +:KENIG: 2.3881393168E-01 +:FEN: -2.4919432694E+01 +:UEN: -2.4703821893E+01 +:TSEN: -2.1561080159E-01 +:TENX: -2.4696324766E+01 +:R: + 1.1875348406E+01 2.1797866581E+00 1.1609002201E+01 + 3.9516585761E+00 1.2832047296E+00 1.1683103613E+01 + 8.7198949229E+00 8.8892151641E-01 1.0635369149E+01 + 1.1497306216E+01 5.1484914235E+00 1.0447082300E+01 + 4.2847262545E+00 5.8756904240E+00 1.1007075561E+01 + 7.6044628120E+00 5.7283283422E+00 1.0987680759E+01 + 1.0820013408E+01 8.7161288067E+00 1.1322194398E+01 + 3.9867807448E+00 9.4931002978E+00 1.1511084921E+01 + 8.4747910516E+00 8.9057799458E+00 1.1193273375E+01 + 1.1314102796E+01 1.2999235995E+00 2.2311348873E+00 + 3.9137542573E+00 1.4130398219E+00 2.6288505045E+00 + 8.0289844215E+00 9.1055441666E-01 3.5364994773E+00 + 6.2925344497E-01 5.2844437427E+00 3.5110859415E+00 + 4.9040766880E+00 5.7835624759E+00 2.9575850320E+00 + 6.9333431009E+00 6.0615892155E+00 2.6084476985E+00 + 1.1957877946E+01 8.4411230045E+00 2.9160085858E+00 + 3.4396278898E+00 1.0125199347E+01 3.0046528368E+00 + 7.7180131742E+00 9.3907381582E+00 2.5054711607E+00 + 4.0734970794E-01 6.7373246556E-01 7.2747930145E+00 + 4.6232129812E+00 1.7743160473E+00 6.5162942493E+00 + 7.7699883673E+00 6.5916152650E-01 7.2022457184E+00 + 6.5026890031E-01 5.1327797179E+00 6.6838020202E+00 + 4.0116959400E+00 5.4535013029E+00 6.5124438226E+00 + 7.9232796420E+00 5.4587455273E+00 6.8850807498E+00 + 1.1710881001E+01 9.7057650374E+00 7.0894086203E+00 + 4.1014945968E+00 8.9080382356E+00 6.4331803402E+00 + 7.5241083768E+00 9.3176235363E+00 7.0229634320E+00 + 4.2490815725E-01 1.0079144306E+01 1.1931098879E+01 + 3.4387071205E+00 1.0444315155E+01 1.1654923385E+01 + 8.4985468424E+00 1.1272750782E+01 1.1201471723E+01 + 1.0000321547E-01 3.2413895118E+00 1.1404621099E+01 + 3.6397788455E+00 2.8299252995E+00 1.0497365576E+01 + 8.0927397133E+00 2.7987995987E+00 1.0781420898E+01 + 1.1187834065E+01 6.0708965245E+00 1.0853326133E+01 + 3.4228693607E+00 7.1376217939E+00 1.0936488283E+01 + 8.2079177583E+00 6.4988553232E+00 1.0718528681E+01 + 1.8857463692E-01 1.0879603586E+01 2.9310242468E+00 + 4.5552978142E+00 1.1323307025E+01 3.2604219071E+00 + 7.6358588464E+00 1.0809469613E+01 2.4112325218E+00 + 1.1416522705E+01 2.2404279222E+00 3.0548057876E+00 + 3.8110317591E+00 2.7888422042E+00 3.3653977878E+00 + 7.9614136599E+00 2.4278228160E+00 2.8261209839E+00 + 1.7915499920E-01 6.2716681162E+00 3.3815172847E+00 + 4.6058421322E+00 6.9535763268E+00 3.3743679739E+00 + 8.5574377065E+00 6.2453489977E+00 3.8436959594E+00 + 1.1448170430E+01 1.0913159620E+01 6.9820031899E+00 + 4.0190854230E+00 1.0794306462E+01 7.0001601053E+00 + 8.1485782580E+00 1.0709566981E+01 7.7735715538E+00 + 1.1773263911E+00 2.5413810791E+00 7.1314919079E+00 + 3.7470839037E+00 2.8322517449E+00 7.1859320022E+00 + 8.4625830136E+00 2.7472440555E+00 7.1054599956E+00 + 7.1476515556E-02 6.3194368934E+00 7.1971251587E+00 + 4.6720593530E+00 7.0932506658E+00 6.3719125114E+00 + 7.5811207262E+00 6.7486918970E+00 7.0286320597E+00 + 5.9800148153E-02 9.7829232380E-02 3.2965590754E-01 + 3.8930381583E+00 2.6174869802E-02 2.1189212547E-01 + 8.0997459154E+00 1.1847451979E+01 1.1943837036E+01 + 1.1899554911E+01 3.9813316894E+00 1.3125693077E-01 + 3.9448668960E+00 3.9335753681E+00 3.4540607145E-01 + 7.8130859167E+00 4.0558382935E+00 1.7711857004E-01 + 9.1846844280E-02 8.1596557884E+00 3.4188734151E-01 + 3.6566995268E+00 7.9833796010E+00 2.6209851772E-01 + 8.1028359212E+00 7.8823539314E+00 3.6783250135E-02 + 1.1995516930E+01 1.1884250828E+01 4.4472554904E+00 + 4.1562725839E+00 1.1951873841E+01 4.2960918707E+00 + 7.8604541603E+00 1.0972816263E-01 4.3796684382E+00 + 1.1937157278E+01 4.0046178187E+00 4.3074574434E+00 + 3.9248227930E+00 3.7902536299E+00 3.9216936605E+00 + 8.0712589875E+00 4.2097320635E+00 4.4775089627E+00 + 1.2419853691E-01 8.0176319558E+00 4.3197514773E+00 + 4.0773754200E+00 8.1870472197E+00 4.2719747216E+00 + 7.9017097028E+00 8.0357706957E+00 4.2861144590E+00 + 1.1979259518E+01 1.1970715862E+01 8.5935152145E+00 + 4.2544030514E+00 1.1403091530E-01 7.9920992686E+00 + 8.2256100919E+00 3.4892477294E-02 8.0352429091E+00 + 1.1940948389E+01 3.9216706325E+00 8.3206136708E+00 + 3.9473375207E+00 4.0512686105E+00 8.1469595586E+00 + 7.8575289964E+00 4.0086729515E+00 8.4248507106E+00 + 1.3330613692E-01 7.6481741630E+00 8.2406325548E+00 + 4.1245564112E+00 7.9411798077E+00 8.2532312101E+00 + 7.9336480435E+00 8.0314916743E+00 8.2049749706E+00 +:V: + -2.2007193121E-03 8.4768534087E-03 7.2630697677E-03 + -4.0395473576E-04 -1.4713628351E-04 7.1610969166E-03 + 1.1158554730E-02 -7.4363219293E-03 -8.6195883449E-03 + -6.8465810110E-03 -6.6994177804E-03 -1.1691840573E-02 + 4.8949660268E-03 5.2083231758E-03 -2.0891542833E-03 + -8.0678758011E-03 1.1559695052E-03 -1.9109246999E-03 + -1.9493370505E-02 -1.0280710683E-02 1.4034473502E-03 + 1.1468850105E-03 -1.0303165236E-03 4.5050506513E-03 + 7.6523403131E-03 -5.9581556366E-03 -7.6189508608E-04 + -1.0490193818E-02 -3.9839224265E-03 -1.4752665938E-02 + -1.4237496132E-03 -1.1982012710E-03 -8.6813361247E-03 + 1.0747827550E-03 -5.0271019292E-03 3.2854555176E-03 + 1.0969942832E-02 -3.8232009685E-03 5.1072525572E-03 + 1.4020929453E-02 3.2717457830E-03 -3.4863601740E-03 + -1.6997314231E-02 8.7685529216E-03 -8.9404657031E-03 + -9.4500458244E-04 -1.3819337781E-02 -5.4641708635E-03 + -9.4812838875E-03 9.4912601913E-03 -2.2532476405E-03 + -4.0338148622E-03 -2.0352269369E-03 -9.6732249792E-03 + 6.5826818272E-03 -1.0627918625E-02 7.4198361778E-04 + 1.0260053748E-02 3.9359423157E-03 -1.0137724435E-02 + -5.2404872249E-03 -8.0295592423E-03 -2.9301332562E-03 + 1.0477374945E-02 -6.0050192387E-03 -7.9049310448E-03 + -9.8887650107E-05 -1.5039705244E-04 -9.5625202384E-03 + -3.7977768727E-04 -1.5058578309E-03 -4.3253615753E-03 + -3.9328091633E-03 1.8180521840E-03 -4.9624633706E-04 + 1.0833748611E-03 -7.4126292715E-03 -1.0912293683E-02 + -7.6206923238E-03 -1.8432053921E-03 -2.7737461316E-03 + 7.3262968232E-03 -7.1772455786E-03 1.1879144850E-02 + -9.9419766710E-03 4.2096725810E-05 7.3602404827E-03 + 9.5762786681E-03 5.0114380213E-03 -4.5831238088E-03 + 2.9922108576E-03 8.1830229443E-03 -2.9686477814E-04 + -5.3581226592E-03 4.3480992822E-03 -1.0419692399E-02 + 9.2668465233E-04 3.4059804680E-03 -5.8893504127E-03 + -1.2829830635E-02 -4.4710513056E-03 -3.3799732699E-03 + -9.7306982533E-03 8.9317239099E-03 -4.4632710823E-03 + 4.4615848898E-03 1.6844317008E-03 -7.6759372912E-03 + 2.9111108717E-03 3.9895219185E-03 -3.8686185442E-03 + 9.9763534731E-03 1.0017382484E-02 -7.8531264418E-04 + -5.5691855566E-03 4.8850857547E-03 -1.1118034035E-02 + -8.8941273538E-03 -3.1677051129E-03 -9.0526315694E-05 + -3.3494427619E-03 4.0231621985E-04 1.3922108546E-03 + -5.2331510981E-04 -9.7272806832E-04 -5.1668655481E-03 + 1.8513014464E-03 -2.0500932418E-03 3.0957562168E-03 + 9.2850099023E-03 6.3487353572E-03 2.9030415628E-03 + 1.0233748534E-02 -4.7550596486E-03 1.1176092098E-02 + -8.9292375689E-03 6.6128519938E-03 -2.9134470908E-03 + -1.4818593580E-04 2.7460161694E-03 -2.4225819310E-03 + 2.4424599136E-03 1.3643968265E-04 9.1510934435E-03 + 1.8280761556E-02 -2.8553144270E-04 -2.7565655944E-04 + -4.7414889632E-03 4.0079995994E-03 4.8679736286E-04 + 7.5663753769E-03 2.6960104515E-03 -8.8790762397E-04 + 3.2630191609E-04 -2.8587155673E-03 7.7014873774E-04 + 1.0476288667E-02 8.1735855388E-03 -1.1919976463E-02 + -6.5166648793E-03 3.6449641776E-03 -2.1479072165E-03 + 8.9442661092E-04 1.5259299954E-03 1.6030320238E-03 + -1.5913726433E-03 2.3199308892E-04 2.1158051366E-05 + 1.1664393837E-03 -1.7739395667E-03 -3.5164367054E-03 + -1.6403540031E-03 3.4790547937E-04 -7.8713938762E-04 + -8.7070642934E-04 -9.9994202668E-04 1.9172893420E-03 + -2.8920723833E-03 8.2678456786E-04 -5.6463213044E-04 + 1.5351909419E-03 2.2107689490E-03 1.9641046702E-03 + -5.2543955272E-03 -2.9465798559E-04 8.7475738037E-04 + 1.4848616302E-03 -1.9252748827E-03 -2.5613176853E-03 + -6.7669667573E-05 -1.7109745590E-03 3.5227999269E-03 + 2.2663693592E-03 -4.3939882981E-04 1.5227672221E-03 + -2.2092906669E-03 1.2246279104E-03 2.7949254496E-03 + -1.0192794444E-03 -1.2328685342E-04 1.4057893625E-03 + -1.1510245900E-03 -2.6927102399E-03 -4.3198294513E-03 + 1.0982246335E-03 3.1458873432E-03 3.8937955467E-03 + 1.9243189922E-03 2.2404500265E-04 1.7908270605E-03 + 1.1067080285E-03 3.0449112864E-03 7.8942161975E-04 + -1.5069274253E-03 6.9343385025E-04 9.9401338942E-04 + -3.2197356757E-04 -5.2497893788E-04 5.9875317913E-03 + 3.9314107329E-03 1.8369169187E-03 -3.4207171405E-03 + 3.6930053836E-03 4.2493977339E-04 -2.3058371967E-03 + -1.0130391383E-03 -1.2653285407E-03 1.5446693717E-03 + -7.9104802844E-04 9.7353079561E-04 -1.0267228062E-03 + -2.2086697407E-03 1.4695986336E-04 3.1548034565E-03 + 2.0503020770E-03 -5.2729430837E-03 3.5008164688E-04 + 1.8698666909E-03 -9.1255906205E-04 5.8586462166E-04 + -9.5737078445E-04 4.9291653481E-04 -1.0271263759E-04 +:F: + -4.4838856091E-02 -3.7479590459E-01 -2.2639100165E-02 + 5.7973206110E-02 5.2528510651E-01 -3.0380583549E-01 + 1.1709495945E-03 2.7305357963E-01 -2.6349497014E-01 + 1.8218641511E-01 -2.1115131063E-01 -2.6180188298E-01 + -1.5216378713E-02 -2.2340162943E-01 -7.8055819296E-04 + -2.2360557570E-01 -2.6791523324E-01 4.2415122561E-02 + -1.8000372032E-01 1.3968645934E-01 -2.1078074485E-01 + 2.4506503403E-01 -5.5566632320E-02 -2.6616123512E-01 + 9.9084564775E-02 4.0323485108E-01 -3.1882657613E-01 + 1.3664884751E-01 -2.6948523863E-01 -1.4830842976E-01 + -2.8035413134E-02 -6.8648522250E-02 -1.7405343263E-01 + 8.8501368659E-02 3.8599368848E-01 -4.0650431717E-01 + 2.2730107866E-01 6.2079958601E-03 -1.2689899270E-01 + -9.5989179456E-02 -2.4927222727E-01 -5.3453286091E-02 + 1.4902075107E-01 2.8290237090E-02 2.2770037348E-02 + -1.9279882280E-02 2.3489227826E-01 -4.2025523892E-01 + -3.8225380615E-02 -1.1917540168E-02 -2.7055150642E-02 + 7.2155283568E-02 -2.2451225115E-01 -1.1005874982E-02 + 6.8017922837E-02 2.2380162685E-01 -3.2595362068E-01 + 1.4398527082E-02 -9.9765322420E-02 -7.2009804820E-02 + -2.0864099480E-01 4.3153868150E-01 -4.3790132225E-01 + 5.0964732681E-02 -1.4142250998E-01 -1.3474979449E-01 + -3.5070956020E-02 8.2524436180E-03 -5.6968457953E-02 + 1.8270724114E-01 -2.8955333119E-01 -1.1562131517E-01 + 1.3312657549E-01 -3.2032946524E-01 1.0471624185E-01 + -1.0846155816E-01 2.3029434042E-01 -6.0765686541E-03 + 4.2387552269E-03 1.2665094673E-01 -1.8454933812E-01 + 5.1405614846E-02 2.4956788739E-02 -1.3782488657E-01 + -1.9088776006E-01 1.9289404156E-02 -1.2884489694E-01 + 1.2643992924E-01 -4.5877217923E-01 -4.1347010609E-01 + 1.9139247091E-01 -1.7494458139E-01 -4.7462196558E-01 + 9.0855567606E-02 5.8894350533E-03 -4.7537053533E-02 + -8.9644906846E-02 -1.0247793764E-01 -1.3262740411E-01 + -2.9087338311E-03 3.3036409808E-01 1.3062184915E-01 + -1.0131658478E-01 -4.7836858446E-02 -3.1274870305E-01 + 1.3540930487E-01 9.4788156347E-02 -2.1237413588E-01 + -1.2288336305E-02 -1.5319926272E-01 -2.5435475847E-01 + 1.4610433743E-01 -2.8309099732E-01 -4.3245758279E-01 + 9.0800568821E-03 2.0233445326E-01 2.6378717089E-02 + 6.0235111041E-02 8.0865204810E-02 1.6718173094E-01 + -6.3773198241E-02 -3.4666834331E-01 -2.4090164924E-01 + 4.4699700040E-02 1.2286267186E-01 -1.6360852336E-02 + -1.1990130179E-01 1.7723737273E-01 -1.4549694902E-01 + 4.0143027620E-02 -7.2164806786E-02 -1.4676018169E-01 + 1.1528624797E-01 -8.5484805813E-02 -9.9284892749E-02 + -7.5645421276E-02 2.0048549606E-01 -1.2692465033E-01 + -9.1941978903E-02 -2.4308736553E-01 -1.0675538317E-01 + -2.0222280170E-02 -4.6229391928E-01 -1.7952897315E-01 + 3.8159849943E-04 -4.8599010106E-03 2.2379061520E-02 + -9.7837861099E-02 -1.8790523585E-01 -9.3678600257E-02 + 3.7182255341E-02 -7.4738917382E-02 -7.0566213135E-02 + -1.3942471551E-01 9.7277868083E-03 1.8056021325E-02 + -2.0272036380E-02 -5.2801340258E-02 -8.1530042426E-02 + 1.0299526499E-02 6.8698029330E-02 -1.3886258934E-01 + -7.8877542489E-02 7.8804917762E-02 6.6081893468E-02 + 1.7029395735E-01 -1.9092262489E-01 3.2950218857E-01 + -4.2900023677E-01 1.4034384971E-01 6.8127583949E-01 + -9.1147215956E-02 5.8269558015E-01 6.2915626888E-01 + -4.9082259979E-02 3.6185883621E-03 9.7634113260E-02 + 2.0585759480E-02 3.1632512341E-02 2.7931506064E-01 + 1.2415502853E-01 -4.1754497536E-01 2.0272918389E-01 + 5.4565931130E-02 -1.1560031719E-01 5.6140550884E-01 + -1.6742842297E-01 -1.1433999622E-01 5.3040658325E-01 + -1.1422539782E-02 2.1357721370E-01 1.3140306101E-01 + -2.0143878919E-01 2.5466243228E-01 5.4480071371E-01 + -8.5137518736E-02 -4.2754998585E-01 2.7668579305E-01 + -7.2148147331E-02 -2.8301069740E-01 1.9628383291E-01 + 1.8601565236E-02 4.9706876931E-01 3.0711693808E-01 + -3.5887694765E-02 -9.3627428721E-02 -1.2087245323E-02 + 4.4436215101E-02 4.8379857830E-02 4.9988912072E-01 + -1.4999263110E-01 1.8732325527E-01 2.2632734905E-02 + -2.5476919994E-02 1.7081462495E-01 -2.1259653856E-03 + -5.0730013109E-04 -1.1578866305E-01 4.4579335524E-01 + 2.1278515637E-02 2.0315379196E-01 2.4493268983E-01 + 2.7300775937E-01 1.3350063321E-01 5.4098794165E-01 + -1.4489355818E-01 -2.7596334852E-03 9.3455180913E-02 + 6.8500024061E-02 2.0841623454E-01 2.5385575253E-01 + -2.2462113844E-02 8.5581712386E-02 1.6690745963E-01 + -5.9912054957E-02 2.0505539291E-01 1.6432105668E-01 + -6.5765242210E-02 -4.2189479110E-02 1.5588338845E-01 + 1.4711244061E-01 -3.7913127524E-02 4.0040708731E-01 +:STRIO: + -2.7713887923E+02 7.3593442462E-01 -8.7661593566E+00 + 7.3593442462E-01 -1.4888612391E+02 -2.3676789292E+00 + -8.7661593566E+00 -2.3676789292E+00 -2.2444717090E+02 +:STRESS: + -1.3910531879E+02 7.4857374506E+00 1.3443027578E+01 + 7.4857374506E+00 -4.0688489218E+02 -4.1082796436E+01 + 1.3443027578E+01 -4.1082796436E+01 -3.0340482326E+02 +:PRESIO: 2.1682405801E+02 +:PRES: 2.8313167807E+02 +:PRESIG: 2.1953435874E+02 +:MIND: +H - H: 1.0150431230E+00 +O - O: 3.5701000264E+00 +H - O: 1.0200146580E+00 +:MDSTEP: 18 +:MDTM: 19.05 +:TWIST: 0 +:TEL: 50000 +:TIO: 50273.7293320081 +:TEN: -2.4680496476E+01 +:KEN: 2.3586285539E-01 +:KENIG: 2.3881114108E-01 +:FEN: -2.4916359331E+01 +:UEN: -2.4699791714E+01 +:TSEN: -2.1656761762E-01 +:TENX: -2.4693184449E+01 +:R: + 1.1866141737E+01 2.2139750687E+00 1.1638989992E+01 + 3.9501227308E+00 1.2838187904E+00 1.1712015210E+01 + 8.7660500883E+00 8.5879999536E-01 1.0599104727E+01 + 1.1469412400E+01 5.1202907724E+00 1.0398114802E+01 + 4.3049367056E+00 5.8967123780E+00 1.0998432879E+01 + 7.5705731500E+00 5.7324859152E+00 1.0979875785E+01 + 1.0738968712E+01 8.6739323080E+00 1.1327508537E+01 + 3.9920947289E+00 9.4887095140E+00 1.1529098574E+01 + 8.5066722060E+00 8.8820752105E+00 1.1189380048E+01 + 1.1271032792E+01 1.2828186223E+00 2.1697717968E+00 + 3.9078002913E+00 1.4079242083E+00 2.5925388693E+00 + 8.0336357774E+00 8.9066044480E-01 3.5491421575E+00 + 6.7515482873E-01 5.2686452075E+00 3.5319144759E+00 + 4.9618446593E+00 5.7965144167E+00 2.9430408259E+00 + 6.8633880601E+00 6.0979223140E+00 2.5715224037E+00 + 1.1953924477E+01 8.3845121315E+00 2.8924302898E+00 + 3.4003237695E+00 1.0164428020E+01 2.9952702997E+00 + 7.7014970229E+00 9.3817977771E+00 2.4654365154E+00 + 4.3473438277E-01 6.3029567629E-01 7.2771032305E+00 + 4.6656826815E+00 1.7903631284E+00 6.4741964174E+00 + 7.7478277818E+00 6.2695522230E-01 7.1891072791E+00 + 6.9372256333E-01 5.1076134370E+00 6.6507931232E+00 + 4.0112053056E+00 5.4528984598E+00 6.4727600786E+00 + 7.9221341186E+00 5.4518432619E+00 6.8669216855E+00 + 1.1694924528E+01 9.7125390269E+00 7.0875998480E+00 + 4.1057230498E+00 8.8779151847E+00 6.3880323069E+00 + 7.4925986101E+00 9.3102947160E+00 7.0110615075E+00 + 4.5532980162E-01 1.0049516883E+01 1.1979910929E+01 + 3.3971422191E+00 1.0444534166E+01 1.1685065881E+01 + 8.5384491901E+00 1.1292410572E+01 1.1181553283E+01 + 1.1282465067E-01 3.2748277855E+00 1.1402288545E+01 + 3.6178288049E+00 2.8479230024E+00 1.0454158469E+01 + 8.0963638830E+00 2.8126484126E+00 1.0756753501E+01 + 1.1134762360E+01 6.0531729303E+00 1.0839650393E+01 + 3.3823868002E+00 7.1744525879E+00 1.0917299994E+01 + 8.2266863077E+00 6.5060428557E+00 1.0686286241E+01 + 2.0058656138E-01 1.0895747906E+01 2.9144313901E+00 + 4.5969006646E+00 1.1364080602E+01 3.2561672429E+00 + 7.6128455009E+00 1.0830145559E+01 2.3653090754E+00 + 1.1379876270E+01 2.2275143246E+00 3.0548204885E+00 + 3.7970298314E+00 2.7896993213E+00 3.3705953443E+00 + 7.9593532384E+00 2.4240855239E+00 2.8047124428E+00 + 1.8653301532E-01 6.2636013379E+00 3.3939828640E+00 + 4.6443389151E+00 6.9796671035E+00 3.3860335339E+00 + 8.6000334276E+00 6.2254828210E+00 3.8896898448E+00 + 1.1411062509E+01 1.0940977405E+01 6.9696575781E+00 + 4.0182585181E+00 1.0805098350E+01 6.9898916856E+00 + 8.1586333478E+00 1.0709055293E+01 7.8110031537E+00 + 1.2529375865E+00 2.5401887925E+00 7.1304038644E+00 + 3.7272451037E+00 2.8483917094E+00 7.1877273835E+00 + 8.4939645315E+00 2.7582209553E+00 7.1016233113E+00 + 7.2501602097E-02 6.3076357192E+00 7.2003525654E+00 + 4.7153427163E+00 7.1269341998E+00 6.3224210213E+00 + 7.5541913888E+00 6.7639275815E+00 7.0194249798E+00 + 6.3476437764E-02 1.0416365906E-01 3.3630550483E-01 + 3.8865060443E+00 2.7078465481E-02 2.1207618243E-01 + 8.1044446780E+00 1.1840155982E+01 1.1929492464E+01 + 1.1892743604E+01 3.9829413801E+00 1.2818562222E-01 + 3.9412512215E+00 3.9294406092E+00 3.5336470051E-01 + 7.8011301667E+00 4.0592671917E+00 1.7486505916E-01 + 9.8232862620E-02 8.1686773160E+00 3.5007039498E-01 + 3.6349830253E+00 7.9821270066E+00 2.6588106079E-01 + 8.1089283389E+00 7.8743573787E+00 2.6344901364E-02 + 1.1995233697E+01 1.1877236715E+01 4.4618645004E+00 + 4.1655873984E+00 1.1950131079E+01 4.3025497554E+00 + 7.8512914581E+00 1.1466802128E-01 4.3913094851E+00 + 1.1932920338E+01 4.0040249732E+00 4.3133293833E+00 + 3.9200675378E+00 3.7792620656E+00 3.9039165783E+00 + 8.0757907940E+00 4.2227162056E+00 4.4936103890E+00 + 1.3217065374E-01 8.0185727947E+00 4.3273049140E+00 + 4.0819088809E+00 8.1996960390E+00 4.2752464474E+00 + 7.8954694973E+00 8.0386888286E+00 4.2902251340E+00 + 1.1977927667E+01 1.1968510592E+01 8.6184106189E+00 + 4.2706698326E+00 1.2168803714E-01 7.9780227476E+00 + 8.2409645726E+00 3.6689169682E-02 8.0258643431E+00 + 1.1936715945E+01 3.9164363504E+00 8.3270298973E+00 + 3.9440857704E+00 4.0553562584E+00 8.1427873537E+00 + 7.8483872267E+00 4.0093058621E+00 8.4379480684E+00 + 1.4176875258E-01 7.6264250420E+00 8.2421286601E+00 + 4.1322710204E+00 7.9373930479E+00 8.2557000555E+00 + 7.9297314063E+00 8.0335192974E+00 8.2046674666E+00 +:V: + -2.2722276918E-03 8.0302702489E-03 7.2644514938E-03 + -3.5030754997E-04 4.5933261834E-04 6.8477214767E-03 + 1.1194392040E-02 -7.1892399330E-03 -8.8199336248E-03 + -6.7211002171E-03 -6.8924027765E-03 -1.1933654873E-02 + 4.9290600070E-03 5.0279242059E-03 -2.1118730900E-03 + -8.3301062581E-03 8.6526396531E-04 -1.8720051388E-03 + -1.9633868146E-02 -1.0180634974E-02 1.2332765846E-03 + 1.4020310506E-03 -1.1298350434E-03 4.2767010738E-03 + 7.7936627623E-03 -5.4812911373E-03 -1.1492102296E-03 + -1.0441506800E-02 -4.1633096482E-03 -1.4870396875E-02 + -1.4461622213E-03 -1.2658577534E-03 -8.8257511552E-03 + 1.2551760661E-03 -4.3023690409E-03 2.5012455488E-03 + 1.1235505409E-02 -3.8858686890E-03 4.9803202909E-03 + 1.4002713173E-02 3.0457572685E-03 -3.5691869426E-03 + -1.6927142799E-02 8.7762757909E-03 -8.9526974425E-03 + -9.8741208297E-04 -1.3615191036E-02 -5.8885316709E-03 + -9.5564938551E-03 9.4391030175E-03 -2.3014525217E-03 + -3.9953987551E-03 -2.1842950869E-03 -9.6899703757E-03 + 6.6830104916E-03 -1.0414091897E-02 4.3167742305E-04 + 1.0310378695E-02 3.8604927433E-03 -1.0215863330E-02 + -5.7302374308E-03 -7.3399566644E-03 -3.7909921836E-03 + 1.0548143915E-02 -6.1146053604E-03 -8.0254758556E-03 + -1.2191589451E-04 -1.4372839293E-04 -9.6140345097E-03 + -2.6011313270E-04 -1.7211892287E-03 -4.4199597867E-03 + -3.8486239484E-03 1.5455470230E-03 -4.4943687194E-04 + 1.0070641064E-03 -7.2379350133E-03 -1.0917538053E-02 + -7.6536542889E-03 -1.7546007599E-03 -2.9421319933E-03 + 7.3802792333E-03 -7.1388521751E-03 1.1786030667E-02 + -1.0164218760E-02 1.3930313644E-04 7.2595003950E-03 + 1.0197087921E-02 3.9914668363E-03 -5.7539343861E-03 + 3.4220870873E-03 7.4004608071E-03 -1.4823032892E-03 + -5.3166214375E-03 4.3499013998E-03 -1.0469623896E-02 + 8.8054577941E-04 3.3266159420E-03 -5.9845258074E-03 + -1.2897790738E-02 -4.1315095702E-03 -3.2668124395E-03 + -9.8458016451E-03 8.8491901895E-03 -4.7670245470E-03 + 4.6596723551E-03 1.8294043328E-03 -7.9000097584E-03 + 2.9133180538E-03 3.8770537742E-03 -4.0445555795E-03 + 1.0267659463E-02 9.6385428292E-03 -1.4264644222E-03 + -5.5745451740E-03 5.0089178263E-03 -1.1118374888E-02 + -8.8691339426E-03 -3.0791618886E-03 3.2033292357E-05 + -3.4875534380E-03 -5.0980811036E-04 8.6503525978E-04 + -5.0040172102E-04 -8.6118883459E-04 -5.2172976687E-03 + 1.7201239575E-03 -1.8277626241E-03 2.9571663469E-03 + 9.3358252729E-03 6.2760762219E-03 2.7598975808E-03 + 1.0333694389E-02 -4.8127467080E-03 1.1104612639E-02 + -9.0228822907E-03 6.7440865228E-03 -3.0331931112E-03 + -2.2195142677E-04 2.5391482001E-03 -2.5324855281E-03 + 2.4289574995E-03 -4.4950827788E-04 9.0101273109E-03 + 1.8293757348E-02 -2.9957282378E-04 -2.8524217116E-04 + -4.8438959735E-03 3.8014632012E-03 3.4525170168E-04 + 7.6117229487E-03 2.6479922441E-03 -9.5675495298E-04 + 2.2028195043E-04 -2.8679678187E-03 7.2602920667E-04 + 1.0494743426E-02 8.0934973238E-03 -1.1973705697E-02 + -6.5454838472E-03 3.6832254887E-03 -2.2725373591E-03 + 8.8915876210E-04 1.5314895187E-03 1.6056206283E-03 + -1.5747581470E-03 1.8772649347E-04 6.4784134175E-05 + 1.0611721154E-03 -1.6763158996E-03 -3.3417166078E-03 + -1.6775926880E-03 4.9891364358E-04 -6.1843526513E-04 + -8.7536178186E-04 -9.9776603633E-04 1.9249302531E-03 + -2.8901179841E-03 8.2423157288E-04 -5.3404266495E-04 + 1.5485896517E-03 2.1734468292E-03 1.9830207121E-03 + -5.2468451967E-03 -3.0600821641E-04 9.3982932394E-04 + 1.4576702109E-03 -1.9542197921E-03 -2.4877316377E-03 + -6.7634451365E-05 -1.6935090466E-03 3.5381262462E-03 + 2.2303106263E-03 -3.9128642796E-04 1.6145896347E-03 + -2.2288328532E-03 1.1280173918E-03 2.8876669838E-03 + -1.0316881259E-03 -1.5825113137E-04 1.4301988702E-03 + -1.1394603536E-03 -2.5597354627E-03 -4.2401926548E-03 + 1.0954633208E-03 3.1327785643E-03 3.8918381168E-03 + 1.9290193325E-03 2.2720535717E-04 1.8547645091E-03 + 1.0854961004E-03 3.0726403879E-03 7.9703029581E-04 + -1.5058052779E-03 7.1150367595E-04 9.9706211473E-04 + -3.2281876373E-04 -5.3682906120E-04 6.0441971025E-03 + 3.9339300265E-03 1.8575115294E-03 -3.3884019739E-03 + 3.7592336504E-03 4.2219219927E-04 -2.1813635901E-03 + -1.0268497627E-03 -1.2725599771E-03 1.5538478433E-03 + -7.8377104456E-04 1.0056656925E-03 -9.9216360817E-04 + -2.2122215664E-03 1.5196765242E-04 3.1694561990E-03 + 2.0469396590E-03 -5.2435081127E-03 3.7246787481E-04 + 1.8631570907E-03 -9.1285584795E-04 6.0578005540E-04 + -9.4006543841E-04 4.9408017838E-04 -6.0487690246E-05 +:F: + -8.2823618401E-02 -4.1669289307E-01 2.6986379694E-02 + 3.7266839716E-02 5.5253236499E-01 -2.5128025350E-01 + 6.5427560847E-02 1.6413983076E-01 -9.4816507362E-02 + 3.9043058034E-02 -1.3357890681E-01 -1.7101115537E-01 + 7.7085247281E-02 -9.5858647596E-02 -4.0140872839E-02 + -2.4454855703E-01 -2.4844441128E-01 2.6257561583E-02 + -7.4774616707E-02 3.5497070389E-02 -9.1292243278E-02 + 2.0869571856E-01 -1.2157245780E-01 -1.3850312518E-01 + 1.5407580807E-01 4.4272787034E-01 -3.6973339664E-01 + -5.2851182461E-02 -5.0370912960E-02 -6.4772781961E-02 + -1.2168524733E-02 -5.1907016229E-02 -8.4871266557E-02 + 2.3238521675E-01 9.0073926209E-01 -9.8638874381E-01 + 2.4753092404E-01 -1.1858083588E-01 -9.7363120107E-02 + 6.7265623375E-02 -1.5151709970E-01 -9.4659792869E-02 + -2.8734301926E-02 -1.2280980703E-02 -4.6837522319E-02 + -5.6335588903E-02 1.2433143802E-01 -3.3536934178E-01 + -9.7911938380E-02 -7.8307671258E-02 -5.9204518186E-02 + -4.9302537470E-03 -4.0951367149E-02 -2.1274412638E-02 + 1.1200706107E-01 1.5345715172E-01 -2.2534939449E-01 + 7.7714344094E-02 -3.3303468908E-02 -6.9503956125E-02 + -6.6313960183E-01 7.9197645047E-01 -1.0928360113E+00 + 7.7539177958E-02 -5.4904980715E-02 -8.1548998839E-02 + -5.8820848463E-03 3.5603605096E-03 -3.7076492718E-02 + 2.9869442693E-02 -9.3539752398E-02 -5.3631242738E-02 + 1.5468581219E-02 -1.6351085558E-01 -2.1652672168E-02 + -2.6880701959E-02 7.8253066339E-02 -6.0860516746E-03 + -6.4805618743E-02 3.0342898804E-02 -1.1543930729E-01 + 4.6443472153E-02 4.1409218749E-02 -2.4569874775E-02 + -2.0668454497E-01 1.5348308500E-01 -4.8280014585E-02 + 9.7939649900E-01 -1.3526814638E+00 -1.6685638673E+00 + 5.7339068053E-01 -1.2137443289E+00 -1.6322934096E+00 + -1.8492373953E-02 -1.5541805908E-03 -4.3918129908E-02 + 7.8852599383E-03 -3.7686785469E-02 -3.8058284862E-02 + -1.2121574896E-01 2.7192701798E-01 6.9614627079E-02 + -1.0578686750E-01 -9.6521242994E-02 -2.2826402740E-01 + 2.1780653213E-01 1.6330528153E-01 -1.8786107124E-01 + 1.6969250081E-02 -4.5647376919E-02 -5.9339468860E-02 + 3.7422175596E-01 -3.8759844450E-01 -7.0724338752E-01 + -2.0055949052E-02 1.9020187332E-02 -2.9880073261E-02 + -1.8131580308E-02 7.5674551127E-02 5.0615561681E-02 + -1.8255836126E-01 -1.2743132830E+00 -6.9566635802E-01 + -4.1128338773E-03 7.5118738406E-02 -7.4616030298E-02 + -1.1275367201E-01 2.1736906911E-01 -1.0000768365E-01 + 5.2587516952E-02 -5.5316253962E-02 -1.0688850428E-01 + 6.5009261130E-02 -1.8278773335E-02 -2.4842339665E-02 + -9.3111561798E-02 3.4475248623E-02 -8.6654503828E-02 + -3.9197420170E-02 -1.2385661128E-01 -8.9203338901E-02 + -3.1389724951E-03 -5.7905519273E-01 -6.8621861545E-02 + 2.7476387453E-02 -2.0169713928E-02 -3.9487022890E-02 + -8.5401375384E-02 -1.7812078166E-01 -1.5775873061E-01 + 4.5382963883E-02 -9.9000029436E-03 -5.2024962508E-02 + -4.8915848817E-02 -2.6916007959E-02 -9.6267531227E-02 + 5.5799462355E-02 -8.7407899610E-02 -1.7065456390E-02 + -6.3215655449E-02 2.5174030176E-04 -8.3197566609E-02 + 6.3562817447E-03 2.8415606985E-03 -2.6219448850E-02 + 6.0977833550E-02 -4.3355491159E-01 2.8645629669E-01 + -1.0547539150E+00 1.2342408227E+00 1.7781542416E+00 + -4.3798360763E-01 1.5499632444E+00 1.7509865409E+00 + -1.8443543405E-02 2.5033400532E-02 1.4207140434E-02 + 1.0232702528E-03 -6.5965303313E-02 1.5138005076E-01 + 6.8184545218E-02 -1.0479640443E-01 6.8391652995E-02 + 4.1159388157E-02 -4.5252279467E-02 3.5909242807E-01 + -2.1338912901E-01 -2.9828844343E-01 5.0318508983E-01 + 1.1779725419E-02 2.9461818465E-02 9.2262635263E-02 + -3.0295101635E-01 4.2368125604E-01 7.5470200382E-01 + -1.9533050193E-01 -9.3386745946E-01 1.0384250199E+00 + -1.0514682632E-01 -2.1087138302E-01 1.5123889628E-01 + 1.4228147513E-01 1.3747034389E+00 8.0826134971E-01 + -8.2456663449E-04 -8.4934457602E-02 -7.4921616166E-03 + 2.5904489811E-02 -3.2983366880E-03 4.0648717983E-01 + -1.4718857621E-01 2.1045671923E-01 8.6420037972E-02 + 3.8201837730E-02 8.5730476189E-02 4.7224447312E-02 + -1.2091325503E-02 -5.2597933729E-02 3.6659696769E-01 + 2.2422453651E-02 9.1402011521E-02 2.0421713470E-01 + 6.6964571431E-01 -1.7141185500E-01 1.2115647930E+00 + -5.2181188788E-02 -1.0195183399E-01 3.9322518070E-02 + 3.2600156970E-02 2.4727955950E-01 2.3192820012E-01 + -3.2252095375E-02 -1.4577516714E-02 4.6487324820E-02 + 1.6683068478E-02 1.9959974872E-01 1.5245283411E-01 + -2.5092684380E-02 3.6111499881E-02 1.2649553382E-01 + 9.5224446494E-02 5.5361260691E-02 1.9551384427E-01 +:STRIO: + -2.8116659846E+02 1.2475034682E+00 -7.2312373655E+00 + 1.2475034682E+00 -1.4295508036E+02 -1.7525500493E+00 + -7.2312373655E+00 -1.7525500493E+00 -2.2634289429E+02 +:STRESS: + -1.4752545839E+02 1.5566287089E+01 2.0342369763E+01 + 1.5566287089E+01 -4.3476851876E+02 -3.2382787210E+01 + 2.0342369763E+01 -3.2382787210E+01 -3.4295328169E+02 +:PRESIO: 2.1682152437E+02 +:PRES: 3.0841575295E+02 +:PRESIG: 2.1953179342E+02 +:MIND: +H - H: 1.0559685771E+00 +O - O: 3.5426671556E+00 +H - O: 1.0236200322E+00 +:MDSTEP: 19 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 50000 +:TIO: 50191.5140496368 +:TEN: -2.4683209612E+01 +:KEN: 2.3547713641E-01 +:KENIG: 2.3842060062E-01 +:FEN: -2.4918686748E+01 +:UEN: -2.4702119131E+01 +:TSEN: -2.1656761762E-01 +:TENX: -2.4694814804E+01 +:R: + 1.1856561004E+01 2.2461831381E+00 1.1669066682E+01 + 3.9487621371E+00 1.2870026179E+00 1.1739722455E+01 + 8.8124532310E+00 8.2947890600E-01 1.0562443515E+01 + 1.1441734313E+01 5.0915031442E+00 1.0348411563E+01 + 4.3254810764E+00 5.9172626823E+00 1.0989614015E+01 + 7.5355872055E+00 5.7354825823E+00 1.0972202506E+01 + 1.0657675194E+01 8.6319525204E+00 1.1332391467E+01 + 3.9983731226E+00 9.4837585113E+00 1.1546445861E+01 + 8.5392311960E+00 8.8604591251E+00 1.1183771389E+01 + 1.1227769549E+01 1.2655002118E+00 2.1081823615E+00 + 3.9017969908E+00 1.4025733623E+00 2.5558767698E+00 + 8.0393625620E+00 8.7498124771E-01 3.5571804625E+00 + 7.2215168972E-01 5.2523143130E+00 3.5522645976E+00 + 5.0198549666E+00 5.8087456335E+00 2.9280740140E+00 + 6.7933848349E+00 6.1341538743E+00 2.5344243370E+00 + 1.1949713752E+01 8.3285488654E+00 2.8673205886E+00 + 3.3606121737E+00 1.0203244443E+01 2.9856237952E+00 + 7.6849781199E+00 9.3726778065E+00 2.4253518241E+00 + 4.6260667429E-01 5.8762589334E-01 7.2783622420E+00 + 4.7084620242E+00 1.8062356617E+00 6.4318266853E+00 + 7.7226091903E+00 5.9847274876E-01 7.1709007538E+00 + 7.3748385143E-01 5.0822224813E+00 6.6174451815E+00 + 4.0106879059E+00 5.4523129171E+00 6.4329523446E+00 + 7.9211289552E+00 5.4445142620E+00 6.8485353083E+00 + 1.1679059521E+01 9.7185440447E+00 7.0856925528E+00 + 4.1098212794E+00 8.8481930009E+00 6.3429111369E+00 + 7.4608258609E+00 9.3031160152E+00 6.9986370766E+00 + 4.8593033307E-01 1.0020118315E+01 2.7951787627E-02 + 3.3546665681E+00 1.0445466952E+01 1.1714946928E+01 + 8.5828591661E+00 1.1305753326E+01 1.1153896613E+01 + 1.2829797144E-01 3.3025785545E+00 1.1392365009E+01 + 3.5958195592E+00 2.8658914791E+00 1.0410799850E+01 + 8.1000203077E+00 2.8263049730E+00 1.0731939194E+01 + 1.1081191589E+01 6.0367360685E+00 1.0826315231E+01 + 3.3414615683E+00 7.2107893290E+00 1.0897073214E+01 + 8.2464452092E+00 6.5139813407E+00 1.0653209230E+01 + 2.1266275078E-01 1.0911660132E+01 2.8975827503E+00 + 4.6401936428E+00 1.1403001144E+01 3.2486275074E+00 + 7.5897669757E+00 1.0850884722E+01 2.3193027444E+00 + 1.1343190269E+01 2.2149685659E+00 3.0550706476E+00 + 3.7821957094E+00 2.7846269707E+00 3.3725501369E+00 + 7.9572762010E+00 2.4207022702E+00 2.7829829337E+00 + 1.9337745655E-01 6.2565556728E+00 3.4059679483E+00 + 4.6830332998E+00 7.0054686488E+00 3.3971875652E+00 + 8.6428795300E+00 6.2055558860E+00 3.9355119468E+00 + 1.1373566761E+01 1.0968921580E+01 6.9569239162E+00 + 4.0172502677E+00 1.0815300837E+01 6.9792208194E+00 + 8.1686615457E+00 1.0705850323E+01 7.8480697612E+00 + 1.3285842016E+00 2.5389041287E+00 7.1291334472E+00 + 3.7070332413E+00 2.8636832868E+00 7.1887866381E+00 + 8.5255188296E+00 2.7691383827E+00 7.0975492829E+00 + 7.3297867226E-02 6.2957237477E+00 7.2031281676E+00 + 4.7588327742E+00 7.1601699247E+00 6.2729106239E+00 + 7.5270008679E+00 6.7791458170E+00 7.0098420966E+00 + 6.7151957021E-02 1.1049200837E-01 3.4293161990E-01 + 3.8800176254E+00 2.7727044012E-02 2.1242777849E-01 + 8.1085199780E+00 1.1833591739E+01 1.1916206805E+01 + 1.1885684114E+01 3.9854568444E+00 1.2614353813E-01 + 3.9376291643E+00 3.9253255645E+00 3.6132192349E-01 + 7.7891896274E+00 4.0626532665E+00 1.7270295860E-01 + 1.0465100887E-01 8.1776264437E+00 3.5828350143E-01 + 3.6133171695E+00 7.9808494410E+00 2.6986928471E-01 + 8.1148883389E+00 7.8661959054E+00 1.6214001656E-02 + 1.1994957710E+01 1.1870248430E+01 4.4765096901E+00 + 4.1747134047E+00 1.1948638577E+01 4.3094417413E+00 + 7.8420255580E+00 1.1905492026E-01 4.4035444620E+00 + 1.1928626997E+01 4.0033093548E+00 4.3192827205E+00 + 3.9154014218E+00 3.7690890340E+00 3.8866345830E+00 + 8.0803165791E+00 4.2356347372E+00 4.5096877492E+00 + 1.4014819859E-01 8.0195105521E+00 4.3350871798E+00 + 4.0863505999E+00 8.2124526544E+00 4.2785647870E+00 + 7.8892592912E+00 8.0416536035E+00 4.2943584424E+00 + 1.1976590364E+01 1.1966277212E+01 8.6434902963E+00 + 4.2869298654E+00 1.2938933082E-01 7.9640830304E+00 + 8.2566924682E+00 3.8383278360E-02 8.0172067958E+00 + 1.1932458114E+01 3.9111487570E+00 8.3334613116E+00 + 3.9408570865E+00 4.0595837307E+00 8.1387560773E+00 + 7.8392377409E+00 4.0099294618E+00 8.4510566450E+00 + 1.5023079625E-01 7.6048193977E+00 8.2437122215E+00 + 4.1399615058E+00 7.9336320649E+00 8.2582399660E+00 + 7.9258753243E+00 8.0355768650E+00 8.2044748418E+00 +:V: + -2.3427574606E-03 7.5320890265E-03 7.2521572563E-03 + -2.9670604347E-04 1.1314152404E-03 6.4980933785E-03 + 1.1223202278E-02 -6.9093465685E-03 -9.0057453432E-03 + -6.5872186215E-03 -7.0459389246E-03 -1.2166730431E-02 + 4.9435600789E-03 4.8465620903E-03 -2.1166601283E-03 + -8.5757107809E-03 5.7636375494E-04 -1.8244743233E-03 + -1.9712759906E-02 -1.0075470072E-02 1.0735863247E-03 + 1.6685341380E-03 -1.1990112221E-03 4.0285589851E-03 + 7.9533134774E-03 -4.9716684745E-03 -1.5577218523E-03 + -1.0369971124E-02 -4.3024780091E-03 -1.4939498352E-02 + -1.4649450883E-03 -1.3248106704E-03 -8.9423552387E-03 + 1.4425986643E-03 -3.5419431752E-03 1.6619046339E-03 + 1.1505700506E-02 -3.9184769799E-03 4.8432404933E-03 + 1.3931165614E-02 2.8216900849E-03 -3.6255917067E-03 + -1.6789667351E-02 8.7963590206E-03 -8.9368312532E-03 + -1.0258921980E-03 -1.3405617516E-02 -6.3162021968E-03 + -9.6000819008E-03 9.3956648039E-03 -2.3453786641E-03 + -3.9580601738E-03 -2.3257700959E-03 -9.6886415638E-03 + 6.7852960204E-03 -1.0175824455E-02 9.9198859003E-05 + 1.0324374066E-02 3.7918038960E-03 -1.0262208788E-02 + -6.2480308876E-03 -6.6361090931E-03 -4.6641056606E-03 + 1.0599983752E-02 -6.1944121503E-03 -8.1097048151E-03 + -1.4266336977E-04 -1.1520109718E-04 -9.6567210256E-03 + -1.3873720385E-04 -1.9245210259E-03 -4.5045530647E-03 + -3.7545732562E-03 1.2838328414E-03 -3.9163472155E-04 + 9.2770030780E-04 -7.0336691561E-03 -1.0859858866E-02 + -7.6728423099E-03 -1.6461328536E-03 -3.0960013138E-03 + 7.4224403910E-03 -7.0536604065E-03 1.1674765103E-02 + -1.0391816768E-02 1.9631809631E-04 7.1448191629E-03 + 1.0840902170E-02 2.9650194285E-03 -6.9400524394E-03 + 3.8715856718E-03 6.5693296964E-03 -2.7151512781E-03 + -5.2663732737E-03 4.3404409755E-03 -1.0465429256E-02 + 8.3991961777E-04 3.2333579358E-03 -6.0682493635E-03 + -1.2955562500E-02 -3.7930833747E-03 -3.1558614670E-03 + -9.9342574940E-03 8.7261121374E-03 -5.0865049767E-03 + 4.8581096241E-03 1.9396720996E-03 -8.1171849436E-03 + 2.9115288939E-03 3.7697134973E-03 -4.2212490425E-03 + 1.0549316976E-02 9.2245412753E-03 -2.1098216920E-03 + -5.5776245150E-03 5.1153168963E-03 -1.1083346107E-02 + -8.8318877418E-03 -3.0185794186E-03 1.4507821486E-04 + -3.6265747525E-03 -1.4663194741E-03 3.1828487827E-04 + -4.6983657138E-04 -7.5663296602E-04 -5.2422546352E-03 + 1.5931893310E-03 -1.6217674130E-03 2.8104540525E-03 + 9.3918037247E-03 6.1625192238E-03 2.6005130843E-03 + 1.0385862575E-02 -4.8406665314E-03 1.1000802969E-02 + -9.1089656735E-03 6.8657421876E-03 -3.1470424262E-03 + -3.0443772556E-04 2.3043632951E-03 -2.6413245435E-03 + 2.3940703680E-03 -1.0821927864E-03 8.8436021404E-03 + 1.8272275331E-02 -3.0999664190E-04 -2.6982156805E-04 + -4.9281609170E-03 3.5402907947E-03 1.8086963270E-04 + 7.6332073294E-03 2.5963715738E-03 -1.0077517680E-03 + 1.2124762340E-04 -2.9061878623E-03 6.7658155468E-04 + 1.0495999206E-02 7.9704163959E-03 -1.1982668273E-02 + -6.5714351334E-03 3.6989824412E-03 -2.4037280750E-03 + 8.8230011958E-04 1.5325589188E-03 1.6035918579E-03 + -1.5525854382E-03 1.4026135376E-04 1.0970097411E-04 + 9.4661283808E-04 -1.5750498656E-03 -3.1539096129E-03 + -1.7140879158E-03 6.5621900250E-04 -4.3999639527E-04 + -8.7843193945E-04 -9.9442328377E-04 1.9261482735E-03 + -2.8813401887E-03 8.1993246244E-04 -5.0287297102E-04 + 1.5560129638E-03 2.1282643263E-03 1.9948738622E-03 + -5.2289192208E-03 -3.1926963709E-04 1.0100075027E-03 + 1.4227432268E-03 -1.9805259042E-03 -2.4030617812E-03 + -6.7894504191E-05 -1.6725304113E-03 3.5455861170E-03 + 2.1878831133E-03 -3.4167715305E-04 1.7074715645E-03 + -2.2454388894E-03 1.0270195579E-03 2.9757296316E-03 + -1.0441314686E-03 -1.9493292098E-04 1.4516133770E-03 + -1.1237212924E-03 -2.4158935359E-03 -4.1511050475E-03 + 1.0893816305E-03 3.1114226222E-03 3.8811922037E-03 + 1.9311825943E-03 2.3267214833E-04 1.9184900891E-03 + 1.0589308686E-03 3.0953468299E-03 7.9695796332E-04 + -1.5029881925E-03 7.2501039446E-04 9.9553353228E-04 + -3.2468150764E-04 -5.4845959241E-04 6.0889029075E-03 + 3.9274502513E-03 1.8765870319E-03 -3.3484944161E-03 + 3.8244612117E-03 4.2335541218E-04 -2.0506071724E-03 + -1.0358261477E-03 -1.2771258054E-03 1.5562254672E-03 + -7.7316012898E-04 1.0381864869E-03 -9.5385827189E-04 + -2.2121242513E-03 1.5702820590E-04 3.1764438873E-03 + 2.0383326374E-03 -5.2011622900E-03 3.9436581197E-04 + 1.8532605000E-03 -9.1147315953E-04 6.2035867191E-04 + -9.1866664358E-04 4.9398705098E-04 -1.5479397671E-05 +:F: + -5.1263699783E-02 -4.3904170231E-01 -2.1288850958E-02 + 5.6754843059E-02 6.4477013797E-01 -3.4468265077E-01 + 2.8303790836E-02 3.0647680949E-01 -2.6919207762E-01 + 1.7361159233E-01 -1.6570035388E-01 -2.8889062752E-01 + -3.2586145105E-02 -2.0768387812E-01 2.3611001991E-02 + -2.2396587496E-01 -2.6219301402E-01 5.1190411454E-02 + -1.4007278078E-01 1.1294535344E-01 -1.8809865434E-01 + 2.7070381661E-01 -5.7717528859E-03 -2.8668425077E-01 + 1.5950073746E-01 4.4303278581E-01 -3.6132393150E-01 + 1.4048102071E-01 -2.1299313714E-01 -1.1458208566E-01 + -2.6732070016E-02 -5.7767349109E-02 -1.5604679610E-01 + 1.0578172750E-01 4.3564593278E-01 -4.9721246431E-01 + 2.7575296492E-01 4.5828016260E-02 -1.2758679245E-01 + -1.4140231158E-01 -2.3551499013E-01 -1.9222512636E-02 + 2.0905148351E-01 8.1311547450E-02 4.1087433010E-02 + -1.5863301225E-02 1.9680850637E-01 -4.4775459370E-01 + -1.5891872877E-02 3.6856072551E-02 -2.7668844945E-02 + 5.6189401763E-02 -2.1900586233E-01 -1.3133885533E-02 + 9.5308496973E-02 2.3087378547E-01 -3.6445442226E-01 + -1.3691683741E-02 -7.4236226327E-02 -5.1707198326E-02 + -2.7970218722E-01 4.3223509431E-01 -4.7472096356E-01 + 5.4706817446E-02 -1.1026640958E-01 -9.8740424576E-02 + -3.1487994321E-02 4.6641060812E-02 -7.5341957279E-02 + 1.8505759061E-01 -2.7469632355E-01 -1.1362382462E-01 + 1.3723202407E-01 -2.9618410128E-01 1.2277064584E-01 + -1.1047690025E-01 2.5764595256E-01 6.7260282536E-02 + 1.6277217655E-03 1.5595083908E-01 -1.6944189520E-01 + 5.6563630554E-02 8.3046394209E-02 -1.2863268562E-01 + -2.3675852707E-01 -5.1531247320E-02 -1.2817619395E-01 + 2.0457318954E-01 -4.5810596723E-01 -4.6324214244E-01 + 2.3920309838E-01 -2.3666071274E-01 -5.6642964753E-01 + 8.7702359027E-02 1.2324274016E-03 1.1649140905E-02 + -7.6813082318E-02 -1.1558466922E-01 -1.3358695787E-01 + -3.0499060973E-02 3.1441661201E-01 1.1535757096E-01 + -8.8929602863E-02 -8.8839309894E-02 -3.5814592932E-01 + 1.5287386798E-01 3.9791012298E-02 -2.2844860924E-01 + -9.0963229894E-03 -1.3058601758E-01 -2.7032686209E-01 + 1.6577963956E-01 -3.1228681464E-01 -5.1378557788E-01 + -6.5764845807E-03 1.8925994644E-01 4.9999630438E-02 + 5.0731238856E-02 2.0409853761E-02 1.5060020378E-01 + -7.7979707926E-02 -4.2914751063E-01 -2.7365839048E-01 + 5.6585841852E-02 1.0760629969E-01 1.0421466486E-02 + -1.0652111905E-01 1.4213713636E-01 -1.4975494829E-01 + 8.2420026381E-02 -1.2287202806E-01 -1.6616515794E-01 + 6.7007024220E-02 -4.9651164477E-02 -1.1768290906E-01 + -9.4261692315E-02 2.0752937810E-01 -1.2738117438E-01 + -1.0837870369E-01 -2.8416361132E-01 -1.1401946326E-01 + -4.9703751124E-02 -5.4812521515E-01 -1.9341549420E-01 + 3.7318130750E-03 4.9007614078E-04 6.5836086730E-02 + -8.2878401397E-02 -2.7204952661E-01 -1.3334830013E-01 + 2.1720775075E-02 -7.1878597547E-02 -4.2323389544E-02 + -1.2641914135E-01 -5.1956694663E-02 1.1060900473E-02 + -1.3739462781E-02 -1.0082551931E-01 -4.4316525560E-02 + -7.7879751410E-03 4.1755440373E-02 -1.5879992940E-01 + -7.6471399602E-02 5.8437125278E-02 4.5952805184E-02 + 2.0487173853E-01 -2.3151257386E-01 3.5021332988E-01 + -5.3208589496E-01 1.4620946691E-01 7.7499640892E-01 + -1.2829926091E-01 6.8794753677E-01 7.5187767715E-01 + -5.1328599476E-02 -7.8750642927E-03 6.1032040901E-02 + 3.5891929920E-02 3.0061508960E-02 2.7297786752E-01 + 8.3396310998E-02 -4.6815534934E-01 1.5888294563E-01 + 5.3984073983E-02 -1.5136860159E-01 6.6092181285E-01 + -2.3621984717E-01 -1.3235173250E-01 6.1828549110E-01 + -1.7493368131E-02 2.1593461432E-01 1.1980982291E-01 + -2.2935599844E-01 2.6554849614E-01 6.0647813125E-01 + -1.0651685193E-01 -4.5932148551E-01 2.9303136152E-01 + -1.0178962422E-01 -3.1224691059E-01 1.9448162922E-01 + 4.5776819102E-02 5.8075292004E-01 3.2280785448E-01 + -5.2092400282E-02 -1.2240659229E-01 -2.5624216072E-02 + 6.2815097993E-02 8.7398329436E-02 5.4992675500E-01 + -1.9548033436E-01 2.0303179292E-01 -6.3415519478E-02 + -4.3786614923E-02 1.2658043605E-01 -3.8768093580E-02 + -2.3962415836E-02 -1.2793510559E-01 4.4734118370E-01 + 4.6014367577E-03 2.3414763900E-01 2.5756966748E-01 + 3.6540323039E-01 2.0057620602E-01 5.7038725989E-01 + -1.0561807398E-01 -9.2914897711E-04 4.1116583069E-02 + 9.3715001355E-02 2.4258549256E-01 2.7945282560E-01 + -3.3060630237E-02 9.0668937194E-02 1.4779912150E-01 + -7.6602862714E-02 2.4071944309E-01 1.6821349200E-01 + -5.8590083681E-02 -4.4091056392E-02 9.7775232713E-02 + 1.7882194519E-01 -4.1783087839E-02 4.3867174787E-01 +:STRIO: + -2.8437189522E+02 1.7914206483E+00 -5.4153162972E+00 + 1.7914206483E+00 -1.3705467572E+02 -1.2259688011E+00 + -5.4153162972E+00 -1.2259688011E+00 -2.2797426313E+02 +:STRESS: + -1.5643601093E+02 4.4854604334E+00 1.8977768161E+01 + 4.4854604334E+00 -3.9538164703E+02 -4.3425607946E+01 + 1.8977768161E+01 -4.3425607946E+01 -3.1403300889E+02 +:PRESIO: 2.1646694469E+02 +:PRES: 2.8861688895E+02 +:PRESIG: 2.1917278150E+02 +:MIND: +H - H: 1.1014245903E+00 +O - O: 3.5152918072E+00 +H - O: 1.0415027046E+00 +:MDSTEP: 20 +:MDTM: 19.11 +:TWIST: 0 +:TEL: 50000 +:TIO: 50093.552560973 +:TEN: -2.4684819459E+01 +:KEN: 2.3501754297E-01 +:KENIG: 2.3795526226E-01 +:FEN: -2.4919837002E+01 +:UEN: -2.4702063906E+01 +:TSEN: -2.1777309670E-01 +:TENX: -2.4694635913E+01 +:R: + 1.1846771175E+01 2.2762524496E+00 1.1698952821E+01 + 3.9476694837E+00 1.2931736424E+00 1.1765743231E+01 + 8.8588466074E+00 8.0167162016E-01 1.0524642751E+01 + 1.1414947467E+01 5.0620330140E+00 1.0297516933E+01 + 4.3458114182E+00 5.9367850846E+00 1.0980931752E+01 + 7.4996668178E+00 5.7372514490E+00 1.0964790530E+01 + 1.0575978199E+01 8.5906255540E+00 1.1336385243E+01 + 4.0058906274E+00 9.4787957599E+00 1.1562407806E+01 + 8.5724323864E+00 8.8409680900E+00 1.1176500376E+01 + 1.1185291023E+01 1.2472445523E+00 2.0462479210E+00 + 3.8956877229E+00 1.3969703098E+00 2.5186010200E+00 + 8.0455635793E+00 8.6137468577E-01 3.5628832415E+00 + 7.7028712076E-01 5.2362461636E+00 3.5719597185E+00 + 5.0770313631E+00 5.8198449254E+00 2.9130634378E+00 + 6.7245664788E+00 6.1706530265E+00 2.4976302283E+00 + 1.1945442118E+01 8.2736708038E+00 2.8402061951E+00 + 3.3209476555E+00 1.0242113957E+01 2.9758780647E+00 + 7.6687706942E+00 9.3625676711E+00 2.3853281658E+00 + 4.9083707397E-01 5.4615916474E-01 7.2779234339E+00 + 4.7510474420E+00 1.8217148045E+00 6.3893456565E+00 + 7.6961673463E+00 5.7208604960E-01 7.1505431725E+00 + 7.8136614046E-01 5.0563963359E+00 6.5837398563E+00 + 4.0100257257E+00 5.4519459455E+00 6.3929156568E+00 + 7.9209870013E+00 5.4359307935E+00 6.8296768035E+00 + 1.1663880685E+01 9.7231541095E+00 7.0843617046E+00 + 4.1133935308E+00 8.8197588762E+00 6.2982400110E+00 + 7.4291574424E+00 9.2966840374E+00 6.9854629182E+00 + 5.1670057747E-01 9.9911952816E+00 7.5843862852E-02 + 3.3112198237E+00 1.0446157378E+01 1.1744141208E+01 + 8.6280847469E+00 1.1316926167E+01 1.1124171023E+01 + 1.4483598441E-01 3.3291448078E+00 1.1379838928E+01 + 3.5742849842E+00 2.8838109605E+00 1.0367627426E+01 + 8.1033085691E+00 2.8393827041E+00 1.0706579548E+01 + 1.1027642210E+01 6.0218106751E+00 1.0813556864E+01 + 3.3002476306E+00 7.2466024798E+00 1.0875243373E+01 + 8.2668544925E+00 6.5220805974E+00 1.0619171127E+01 + 2.2465988198E-01 1.0926916933E+01 2.8795289436E+00 + 4.6841253150E+00 1.1440351643E+01 3.2387226576E+00 + 7.5667281695E+00 1.0872440404E+01 2.2736689256E+00 + 1.1306851796E+01 2.2025558809E+00 3.0560200351E+00 + 3.7670443153E+00 2.7775753892E+00 3.3732270111E+00 + 7.9554685005E+00 2.4178294747E+00 2.7613680416E+00 + 1.9970594231E-01 6.2501921195E+00 3.4172204701E+00 + 4.7219929280E+00 7.0306205051E+00 3.4075352903E+00 + 8.6859065920E+00 6.1854588605E+00 3.9806475054E+00 + 1.1335747079E+01 1.0997745247E+01 6.9436369669E+00 + 4.0157413433E+00 1.0824151459E+01 6.9680524888E+00 + 8.1784281792E+00 1.0700107426E+01 7.8841244852E+00 + 1.4040177777E+00 2.5376256552E+00 7.1281729055E+00 + 3.6864977157E+00 2.8776638061E+00 7.1892228633E+00 + 8.5570779863E+00 2.7796884686E+00 7.0932909428E+00 + 7.3504110750E-02 6.2836065597E+00 7.2059467276E+00 + 4.8021265206E+00 7.1928357917E+00 6.2233450288E+00 + 7.4998569581E+00 6.7945117843E+00 6.9995502958E+00 + 7.0771537491E-02 1.1683527715E-01 3.4956444277E-01 + 3.8736688415E+00 2.8238184879E-02 2.1298322021E-01 + 8.1122715329E+00 1.1827133037E+01 1.1903415073E+01 + 1.1878571054E+01 3.9883671790E+00 1.2454761117E-01 + 3.9339881049E+00 3.9212184444E+00 3.6929062348E-01 + 7.7773064546E+00 4.0660466185E+00 1.7070716732E-01 + 1.1109840519E-01 8.1862743900E+00 3.6656456000E-01 + 3.5917488850E+00 7.9794871976E+00 2.7423208023E-01 + 8.1206919707E+00 7.8579818466E+00 6.4757265145E-03 + 1.1994672327E+01 1.1863407774E+01 4.4911803803E+00 + 4.1836774169E+00 1.1947305998E+01 4.3166675993E+00 + 7.8327255526E+00 1.2315970108E-01 4.4159136350E+00 + 1.1924287173E+01 4.0024132143E+00 4.3253317215E+00 + 3.9107763015E+00 3.7592867943E+00 3.8695941016E+00 + 8.0847981006E+00 4.2484423025E+00 4.5257011521E+00 + 1.4813820186E-01 8.0204965919E+00 4.3431675170E+00 + 4.0906644122E+00 8.2252892168E+00 4.2818359148E+00 + 7.8830423781E+00 8.0446834137E+00 4.2984564787E+00 + 1.1975243112E+01 1.1963975777E+01 8.6687553405E+00 + 4.3031430701E+00 1.3720417416E-01 7.9503364760E+00 + 8.2725862683E+00 4.0189588512E-02 8.0089093597E+00 + 1.1928151450E+01 3.9058767235E+00 8.3398971969E+00 + 3.9376930700E+00 4.0639402694E+00 8.1349005915E+00 + 7.8300967758E+00 4.0106042145E+00 8.4642117790E+00 + 1.5862224669E-01 7.5834204036E+00 8.2453893850E+00 + 4.1475942873E+00 7.9298567375E+00 8.2608293514E+00 + 7.9221356182E+00 8.0376037180E+00 8.2045394787E+00 +:V: + -2.4149980062E-03 7.0307098958E-03 7.2389699126E-03 + -2.3966758016E-04 1.8230108240E-03 6.1440908561E-03 + 1.1236826598E-02 -6.6141393902E-03 -9.1773053572E-03 + -6.4544544780E-03 -7.1563085936E-03 -1.2366669217E-02 + 4.9475696331E-03 4.6675460619E-03 -2.1162898429E-03 + -8.7847989438E-03 3.3140064759E-04 -1.7825288784E-03 + -1.9726084440E-02 -9.9606721378E-03 9.2849876039E-04 + 1.9291801651E-03 -1.2352653073E-03 3.7805288609E-03 + 8.1097077022E-03 -4.4494257517E-03 -1.9668567330E-03 + -1.0284726890E-02 -4.4179619784E-03 -1.4965229759E-02 + -1.4825449255E-03 -1.3759911627E-03 -9.0415094708E-03 + 1.6567529221E-03 -2.7729404093E-03 7.8289396988E-04 + 1.1757661145E-02 -3.9242126818E-03 4.7026109642E-03 + 1.3831076647E-02 2.6046039702E-03 -3.6703587943E-03 + -1.6614613885E-02 8.8041565530E-03 -8.9034930819E-03 + -1.0620951386E-03 -1.3195527774E-02 -6.7037190404E-03 + -9.6258954145E-03 9.3468145088E-03 -2.3811649839E-03 + -3.9156845511E-03 -2.4545860973E-03 -9.6686163578E-03 + 6.8814964220E-03 -9.9348025698E-03 -2.1790722608E-04 + 1.0318877044E-02 3.7274742611E-03 -1.0285394155E-02 + -6.7644742072E-03 -6.0111308628E-03 -5.4655627580E-03 + 1.0632669981E-02 -6.2542033831E-03 -8.1729861343E-03 + -1.6184668084E-04 -8.3424188841E-05 -9.6824292560E-03 + -1.9880403397E-05 -2.1124514411E-03 -4.5767503050E-03 + -3.6578247792E-03 1.0358351292E-03 -3.3114855581E-04 + 8.4284414814E-04 -6.8139771454E-03 -1.0774799186E-02 + -7.6797673818E-03 -1.5299852655E-03 -3.2396968133E-03 + 7.4506784601E-03 -6.9517341508E-03 1.1545930775E-02 + -1.0598131410E-02 2.2549680379E-04 7.0222927210E-03 + 1.1452522846E-02 2.0960833742E-03 -7.9693692342E-03 + 4.3895621910E-03 5.7445797594E-03 -4.0030253646E-03 + -5.2082183226E-03 4.3210708649E-03 -1.0438807607E-02 + 7.9926294741E-04 3.1332853826E-03 -6.1383912358E-03 + -1.2985639694E-02 -3.4847282200E-03 -3.0477254993E-03 + -1.0006291557E-02 8.5920539594E-03 -5.3918806114E-03 + 5.0229803965E-03 2.0014287789E-03 -8.3076156309E-03 + 2.9054563773E-03 3.6588778531E-03 -4.3849461000E-03 + 1.0821543632E-02 8.8370980295E-03 -2.7661242763E-03 + -5.5729973874E-03 5.2048151491E-03 -1.1027139003E-02 + -8.7836384049E-03 -2.9697978666E-03 2.4862487315E-04 + -3.7885561322E-03 -2.4988655078E-03 -2.3963515320E-04 + -4.3884183508E-04 -6.5545592786E-04 -5.2567967120E-03 + 1.4701296088E-03 -1.4437514809E-03 2.6647276457E-03 + 9.4392569582E-03 6.0292648648E-03 2.4366948481E-03 + 1.0418817110E-02 -4.8546522241E-03 1.0879557796E-02 + -9.1818307605E-03 6.9636641770E-03 -3.2513329868E-03 + -3.8879231734E-04 2.0639349923E-03 -2.7435473515E-03 + 2.3520236659E-03 -1.7187163719E-03 8.6883847971E-03 + 1.8215528984E-02 -3.2458567592E-04 -2.5272432565E-04 + -5.0027005263E-03 3.2582162370E-03 7.0955557076E-06 + 7.6432648324E-03 2.5398246137E-03 -1.0534034446E-03 + 2.4903484059E-05 -2.9549127582E-03 6.2018786558E-04 + 1.0485776428E-02 7.8276024241E-03 -1.1964892345E-02 + -6.5870339445E-03 3.6972025541E-03 -2.5288730463E-03 + 8.7467089275E-04 1.5310189275E-03 1.5989838199E-03 + -1.5278322572E-03 8.9714514363E-05 1.5207489600E-04 + 8.3231477286E-04 -1.4917089383E-03 -2.9808243564E-03 + -1.7561670803E-03 8.1081051603E-04 -2.5464714516E-04 + -8.8033707726E-04 -9.8924375072E-04 1.9238705099E-03 + -2.8679609727E-03 8.1426230929E-04 -4.7130816272E-04 + 1.5580913107E-03 2.0802882467E-03 2.0017130135E-03 + -5.2019905184E-03 -3.3381801648E-04 1.0770402934E-03 + 1.3827188013E-03 -2.0052670732E-03 -2.3139538767E-03 + -6.8091177629E-05 -1.6485492062E-03 3.5457109031E-03 + 2.1401570805E-03 -2.9792358713E-04 1.7936185639E-03 + -2.2617735676E-03 9.2415314688E-04 3.0638283913E-03 + -1.0559851792E-03 -2.3091346863E-04 1.4690843306E-03 + -1.1022870589E-03 -2.2581074231E-03 -4.0539340958E-03 + 1.0810103579E-03 3.0856103182E-03 3.8643988908E-03 + 1.9296757321E-03 2.4048473210E-04 1.9748526469E-03 + 1.0295808395E-03 3.1126372961E-03 7.9370677823E-04 + -1.4977220156E-03 7.3729877662E-04 9.9126537302E-04 + -3.2548637319E-04 -5.5806610703E-04 6.1208827352E-03 + 3.9157153600E-03 1.8925374248E-03 -3.3029340306E-03 + 3.8847047211E-03 4.3538766090E-04 -1.9287682849E-03 + -1.0431606899E-03 -1.2799680066E-03 1.5551681177E-03 + -7.6024313029E-04 1.0700670544E-03 -9.1401197590E-04 + -2.2086647782E-03 1.6179854214E-04 3.1781415295E-03 + 2.0264868538E-03 -5.1513791744E-03 4.1561624995E-04 + 1.8407957053E-03 -9.0856956452E-04 6.3299741257E-04 + -8.9550126648E-04 4.9325753478E-04 2.8626188109E-05 +:F: + -9.2337687334E-02 -4.0505820103E-01 4.4317735573E-02 + 4.2864405725E-02 5.9344292966E-01 -2.4373427529E-01 + 6.7909009743E-02 1.7465439609E-01 -9.3909277636E-02 + 2.0455684172E-02 -7.5923146352E-02 -1.4498981111E-01 + 7.1420762093E-02 -7.9867371123E-02 -3.6523952600E-02 + -2.0317377245E-01 -1.7011673710E-01 1.1769004423E-02 + -1.0041440658E-02 2.6777541095E-02 -6.3256240039E-02 + 2.0391395380E-01 -6.6444290234E-02 -1.2894896828E-01 + 1.6985911627E-01 4.5461925163E-01 -3.7687592916E-01 + -5.5248560179E-02 -2.0142154609E-02 -2.7008772001E-02 + -1.3986782186E-02 -4.1822561007E-02 -7.7774363875E-02 + 2.8463748857E-01 9.1037722258E-01 -1.0566665525E+00 + 2.4648170585E-01 -8.1162144290E-02 -9.1662320935E-02 + 5.2582342764E-02 -1.3277998515E-01 -8.3704891886E-02 + -5.1322635503E-03 -1.1030647793E-02 -3.9052346785E-02 + -5.5151672221E-02 9.1169659804E-02 -2.8247906852E-01 + -9.1608812463E-02 -6.3558868067E-02 -5.1065133818E-02 + -6.1448629133E-03 -2.5184229769E-02 -1.3347138069E-02 + 1.1942413992E-01 1.3286935767E-01 -1.9932088583E-01 + 7.0107473009E-02 -1.5949895342E-02 -5.5361251884E-02 + -6.7956825754E-01 6.3760162441E-01 -9.8168421507E-01 + 7.1437856204E-02 -3.5873463287E-02 -6.5892237510E-02 + -3.5707900586E-03 9.1794132241E-03 -3.2334506195E-02 + 2.5603890958E-02 -7.2137634527E-02 -4.3761907493E-02 + 1.0894529575E-02 -1.3699059960E-01 -1.7623576251E-02 + -3.4608629564E-02 8.8280019685E-02 1.4502536014E-02 + -6.3151760849E-02 4.0223150566E-02 -1.0617066469E-01 + 4.1289449866E-02 5.3142262279E-02 -2.5818658385E-02 + -1.9708944397E-01 1.0472469038E-01 -4.4093851026E-02 + 9.5355117509E-01 -1.0694858686E+00 -1.4133197399E+00 + 7.0755850493E-01 -1.1891742334E+00 -1.7432436231E+00 + -1.7961377116E-02 -7.8780486168E-03 -3.1370034562E-02 + 9.8345726617E-03 -4.1800377537E-02 -3.0166875462E-02 + -1.0610579728E-01 2.1009790334E-01 5.6876308060E-02 + -1.0298093164E-01 -9.3816619742E-02 -2.1800127165E-01 + 1.7172680656E-01 8.2565749831E-02 -1.6254287016E-01 + 1.6956670517E-02 -4.2516950368E-02 -4.8101191424E-02 + 3.8639382000E-01 -3.1816867721E-01 -6.6788365800E-01 + -2.0951477411E-02 2.8357590094E-03 -2.1023987692E-02 + -2.1483142120E-02 4.7060428753E-02 3.4630856532E-02 + -2.3358159297E-01 -1.4180644852E+00 -7.1733251554E-01 + -4.4314626495E-03 6.7625348813E-02 -6.9917957641E-02 + -1.0229512638E-01 1.6431142823E-01 -9.1600222480E-02 + 6.2261325306E-02 -7.4790944775E-02 -1.0873747241E-01 + 5.8242257778E-02 -6.2800476226E-03 -2.7582079469E-02 + -9.3836200418E-02 1.0783302038E-02 -7.8422524591E-02 + -4.3714557891E-02 -1.2899479838E-01 -8.4861219716E-02 + -9.7836434533E-03 -5.9175058764E-01 -2.6147904790E-02 + 1.2428138173E-02 -2.8444530278E-02 -3.7135109658E-02 + -8.1392642419E-02 -2.0730953566E-01 -1.7478929319E-01 + 4.5124482046E-02 -1.2120388941E-02 -4.5392901508E-02 + -4.4284606042E-02 -5.3402327058E-02 -1.0709676733E-01 + 6.2844423549E-02 -1.0226020662E-01 -8.7723468967E-04 + -6.2112077414E-02 -2.1205570950E-02 -7.9356029051E-02 + 1.3542938854E-02 -2.1500660574E-03 -2.9426275303E-02 + 6.6028452761E-02 -4.7601630143E-01 2.5449187511E-01 + -1.0357391730E+00 9.5190857406E-01 1.5115822167E+00 + -5.5395770376E-01 1.5312197452E+00 1.8463323363E+00 + -2.0350657112E-02 3.0456743886E-02 4.8712160715E-03 + 6.5137389043E-03 -6.8467653908E-02 1.4769774773E-01 + 2.5244439490E-02 -1.0176726778E-01 3.9423333995E-02 + 6.0421757774E-02 -7.0590399848E-02 3.3828791980E-01 + -2.5721134523E-01 -3.1833728623E-01 5.1919614730E-01 + 1.1254436607E-02 3.7941357892E-02 6.2548570555E-02 + -3.3399457389E-01 3.3567236024E-01 6.9850937306E-01 + -2.3880755455E-01 -9.4277788098E-01 1.1041503411E+00 + -1.1899068119E-01 -2.0640475559E-01 1.2647495874E-01 + 2.0004149519E-01 1.5271045155E+00 8.3963941793E-01 + -1.0780042464E-02 -8.4069145842E-02 -1.4125421864E-02 + 1.4244223861E-02 3.4913581480E-02 3.4469185653E-01 + -1.6555814694E-01 1.9909630895E-01 5.8040544348E-02 + 4.1689635927E-02 8.4091216799E-02 2.9128721708E-02 + -3.9550590710E-03 -3.5825486186E-02 3.1495374666E-01 + 2.9525228134E-02 8.6955992643E-02 2.1604557291E-01 + 6.8116793139E-01 -8.8907453625E-03 1.0478243598E+00 + -5.0843454966E-02 -1.0430651571E-01 2.3199918401E-02 + 4.9535390916E-02 2.6104829209E-01 2.3534243062E-01 + -3.0700796006E-02 -1.5223757544E-02 3.7995392408E-02 + 1.2939628139E-02 1.9823480381E-01 1.5232977960E-01 + -2.3251872203E-02 3.8718695319E-02 1.1251965408E-01 + 1.0191714839E-01 5.6629763380E-02 1.8414110591E-01 +:STRIO: + -2.8679342662E+02 2.2212649640E+00 -3.4154326020E+00 + 2.2212649640E+00 -1.3179766809E+02 -8.2047303026E-01 + -3.4154326020E+00 -8.2047303026E-01 -2.2954226868E+02 +:STRESS: + -1.5928902684E+02 1.1948395203E+01 2.3979632974E+01 + 1.1948395203E+01 -4.1046962378E+02 -2.8954150423E+01 + 2.3979632974E+01 -2.8954150423E+01 -3.4184980331E+02 +:PRESIO: 2.1604445446E+02 +:PRES: 3.0386948464E+02 +:PRESIG: 2.1874501014E+02 +:MIND: +H - H: 1.1506461194E+00 +O - O: 3.4880100333E+00 +H - O: 1.0647044718E+00 +:MDSTEP: 21 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 50000 +:TIO: 50039.913283342 +:TEN: -2.4686029950E+01 +:KEN: 2.3476589040E-01 +:KENIG: 2.3770046403E-01 +:FEN: -2.4920795840E+01 +:UEN: -2.4703022744E+01 +:TSEN: -2.1777309670E-01 +:TENX: -2.4693714946E+01 +:R: + 1.1836593137E+01 2.3043149787E+00 1.1728920473E+01 + 3.9467804997E+00 1.3020757721E+00 1.1790523486E+01 + 8.9053623997E+00 7.7479138483E-01 1.0486563034E+01 + 1.1388367110E+01 5.0323328192E+00 1.0246160546E+01 + 4.3663889411E+00 5.9558552352E+00 1.0972115949E+01 + 7.4629520749E+00 5.7382226939E+00 1.0957464068E+01 + 1.0494574509E+01 8.5495949473E+00 1.1340068550E+01 + 4.0143241141E+00 9.4735449985E+00 1.1577704312E+01 + 8.6062844868E+00 8.8236700509E+00 1.1167508877E+01 + 1.1142732603E+01 1.2289712887E+00 1.9844457314E+00 + 3.8895389022E+00 1.3911962895E+00 2.4811190861E+00 + 8.0530610502E+00 8.5205381477E-01 3.5636536448E+00 + 8.1936726151E-01 5.2198678447E+00 3.5911470767E+00 + 5.1342141073E+00 5.8302812145E+00 2.8977264794E+00 + 6.6560106438E+00 6.2069490589E+00 2.4608078107E+00 + 1.1940932057E+01 8.2194446174E+00 2.8118923983E+00 + 3.2810226265E+00 1.0280526473E+01 2.9659356691E+00 + 7.6526021645E+00 9.3523826144E+00 2.3454090484E+00 + 5.1950477683E-01 5.0548221693E-01 7.2765605252E+00 + 4.7937813339E+00 1.8370554427E+00 6.3467842214E+00 + 7.6666786596E+00 5.4877106772E-01 7.1257099797E+00 + 8.2539768728E-01 5.0305110099E+00 6.5498686873E+00 + 4.0093497131E+00 5.4516231430E+00 6.3528953601E+00 + 7.9209645786E+00 5.4270479333E+00 6.8106934797E+00 + 1.1648815621E+01 9.7271086141E+00 7.0829545256E+00 + 4.1167901463E+00 8.7918531663E+00 6.2538221377E+00 + 7.3973274348E+00 9.2904656768E+00 6.9718503735E+00 + 5.4753458904E-01 9.9626394679E+00 1.2341671456E-01 + 3.2670383066E+00 1.0447331421E+01 1.1773009173E+01 + 8.6775517706E+00 1.1323084319E+01 1.1088003680E+01 + 1.6459207731E-01 3.3500763178E+00 1.1359266895E+01 + 3.5527565796E+00 2.9016192799E+00 1.0324488921E+01 + 8.1066288333E+00 2.8522118372E+00 1.0681185290E+01 + 1.0973822753E+01 6.0079233785E+00 1.0801115799E+01 + 3.2587268013E+00 7.2818307910E+00 1.0852491665E+01 + 8.2879765908E+00 6.5305297035E+00 1.0584519583E+01 + 2.3668586214E-01 1.0941912739E+01 2.8613268116E+00 + 4.7296691379E+00 1.1476068698E+01 3.2257564322E+00 + 7.5436879026E+00 1.0893919563E+01 2.2281273303E+00 + 1.1270564734E+01 2.1904134615E+00 3.0571263464E+00 + 3.7508708867E+00 2.7639656643E+00 3.3705687676E+00 + 7.9536477362E+00 2.4152827805E+00 2.7395182946E+00 + 2.0553289195E-01 6.2446183390E+00 3.4280006484E+00 + 4.7610796690E+00 7.0553202668E+00 3.4173348274E+00 + 8.7290251716E+00 6.1654162880E+00 4.0254671189E+00 + 1.1297648862E+01 1.1026499068E+01 6.9300410020E+00 + 4.0140356260E+00 1.0832366019E+01 6.9565364163E+00 + 8.1881087234E+00 1.0691639504E+01 7.9199077131E+00 + 1.4791951984E+00 2.5362203651E+00 7.1270438531E+00 + 3.6656695393E+00 2.8906231136E+00 7.1888453061E+00 + 8.5887154426E+00 2.7901383502E+00 7.0888394539E+00 + 7.3503776073E-02 6.2712917174E+00 7.2082560512E+00 + 4.8455320538E+00 7.2248906915E+00 6.1739816076E+00 + 7.4725374620E+00 6.8097153033E+00 6.9889326797E+00 + 7.4383976205E-02 1.2315089339E-01 3.5615245732E-01 + 3.8673850886E+00 2.8468828258E-02 2.1368517550E-01 + 8.1154017851E+00 1.1821257880E+01 1.1891560531E+01 + 1.1871163642E+01 3.9921608485E+00 1.2403804559E-01 + 3.9303502956E+00 3.9171462255E+00 3.7722901329E-01 + 7.7654765384E+00 4.0693858110E+00 1.6880605326E-01 + 1.1753373578E-01 8.1948268384E+00 3.7483421443E-01 + 3.5703056831E+00 7.9780893419E+00 2.7877454968E-01 + 8.1263210377E+00 7.8496158064E+00 1.1997678826E+01 + 1.1994394713E+01 1.1856617772E+01 4.5058266017E+00 + 4.1924088113E+00 1.1946175263E+01 4.3242718722E+00 + 7.8233245930E+00 1.2669607231E-01 4.4288770366E+00 + 1.1919895822E+01 4.0014000989E+00 4.3314295133E+00 + 3.9062874096E+00 3.7504183816E+00 3.8531155424E+00 + 8.0892546697E+00 4.2611474108E+00 4.5416396607E+00 + 1.5610328756E-01 8.0214989459E+00 4.3514158039E+00 + 4.0948634571E+00 8.2381887945E+00 4.2851273726E+00 + 7.8768757142E+00 8.0477497923E+00 4.3025544968E+00 + 1.1973899153E+01 1.1961662968E+01 8.6940994360E+00 + 4.3193060755E+00 1.4503735007E-01 7.9367734646E+00 + 8.2888122739E+00 4.1983183127E-02 8.0012592098E+00 + 1.1923832974E+01 3.9005656300E+00 8.3463198687E+00 + 3.9345711874E+00 4.0684313390E+00 8.1311987753E+00 + 7.8209758938E+00 4.0112672566E+00 8.4773343921E+00 + 1.6698634617E-01 7.5622263797E+00 8.2471486508E+00 + 4.1551817103E+00 7.9261197621E+00 8.2634737625E+00 + 7.9184710738E+00 8.0396552537E+00 8.2047115310E+00 +:V: + -2.4869601707E-03 6.5017811469E-03 7.2206821690E-03 + -1.8313903634E-04 2.5433210843E-03 5.7799685254E-03 + 1.1251360770E-02 -6.3131137011E-03 -9.3363053589E-03 + -6.3191711832E-03 -7.2349820169E-03 -1.2544375427E-02 + 4.9386076714E-03 4.5026316332E-03 -2.1082818294E-03 + -8.9835802893E-03 9.8293837604E-05 -1.7395091251E-03 + -1.9673936289E-02 -9.8623353838E-03 7.9793815632E-04 + 2.1935563018E-03 -1.2482744154E-03 3.5199303688E-03 + 8.2734599229E-03 -3.9208562116E-03 -2.3811295586E-03 + -1.0194950923E-02 -4.4881289444E-03 -1.4946064514E-02 + -1.4976388468E-03 -1.4191991718E-03 -9.1194822671E-03 + 1.8767124516E-03 -2.0005817322E-03 -1.2009993878E-04 + 1.2017673939E-02 -3.9084630571E-03 4.5614674595E-03 + 1.3687841107E-02 2.3860994048E-03 -3.6879848098E-03 + -1.6393110779E-02 8.8337694783E-03 -8.8807857524E-03 + -1.0974238297E-03 -1.3009623061E-02 -7.0756274460E-03 + -9.6362067394E-03 9.3090494281E-03 -2.4141858198E-03 + -3.8764953027E-03 -2.5741874453E-03 -9.6418784989E-03 + 6.9821230781E-03 -9.7036413653E-03 -5.3562048388E-04 + 1.0292212161E-02 3.6700207878E-03 -1.0290113878E-02 + -7.3084887083E-03 -5.4085322029E-03 -6.2585682408E-03 + 1.0656367255E-02 -6.2870331458E-03 -8.2118258180E-03 + -1.7937907585E-04 -3.8347021819E-05 -9.7039818921E-03 + 9.8810473443E-05 -2.2820864637E-03 -4.6437257060E-03 + -3.5540996579E-03 8.0822797072E-04 -2.6468659544E-04 + 7.5382862843E-04 -6.5812582143E-03 -1.0632913154E-02 + -7.6832020019E-03 -1.4058630775E-03 -3.3718345771E-03 + 7.4907763491E-03 -6.8076784651E-03 1.1420205068E-02 + -1.0819139823E-02 2.2191577962E-04 6.8974345016E-03 + 1.2085152157E-02 1.2443990666E-03 -8.9933614848E-03 + 4.9252868783E-03 4.9173108044E-03 -5.3137998841E-03 + -5.1482612248E-03 4.2935053227E-03 -1.0380656611E-02 + 7.5810009719E-04 3.0251711938E-03 -6.2000205061E-03 + -1.3009224654E-02 -3.1907839993E-03 -2.9444436761E-03 + -1.0062483907E-02 8.4453705400E-03 -5.7044688196E-03 + 5.1851167581E-03 2.0344618882E-03 -8.4922982586E-03 + 2.8983953463E-03 3.5548873195E-03 -4.5475207608E-03 + 1.1097839705E-02 8.4550126386E-03 -3.4340715538E-03 + -5.5696983341E-03 5.2822787541E-03 -1.0944881224E-02 + -8.7309192944E-03 -2.9470417710E-03 3.3949143574E-04 + -3.9538371091E-03 -3.5481057774E-03 -7.9970610282E-04 + -4.0491062606E-04 -5.6122032328E-04 -5.2615658297E-03 + 1.3513014341E-03 -1.2838968056E-03 2.5194504450E-03 + 9.4953248520E-03 5.8760617438E-03 2.2698369676E-03 + 1.0434086946E-02 -4.8378022193E-03 1.0752706946E-02 + -9.2484419207E-03 7.0560299337E-03 -3.3403938890E-03 + -4.8321906421E-04 1.8063947865E-03 -2.8429835978E-03 + 2.2970912390E-03 -2.3676634584E-03 8.5350853744E-03 + 1.8136522890E-02 -3.3876909032E-04 -2.1242601261E-04 + -5.0629924345E-03 2.9451722829E-03 -1.7973683461E-04 + 7.6405828922E-03 2.4844194115E-03 -1.0860634524E-03 + -6.5433112483E-05 -3.0285907489E-03 5.5100433966E-04 + 1.0479201694E-02 7.6577084058E-03 -1.1908437665E-02 + -6.6047063712E-03 3.6804162739E-03 -2.6615145039E-03 + 8.6749983425E-04 1.5261103019E-03 1.5908197212E-03 + -1.5000223300E-03 3.7024245700E-05 1.9256628877E-04 + 7.1392476522E-04 -1.4079652997E-03 -2.8049464300E-03 + -1.7994077995E-03 9.6821018916E-04 -6.6011124274E-05 + -8.8193353843E-04 -9.8440589230E-04 1.9190391250E-03 + -2.8517573545E-03 8.0744615133E-04 -4.3934800451E-04 + 1.5540217240E-03 2.0291822808E-03 2.0024593467E-03 + -5.1715900579E-03 -3.5052659486E-04 1.1462170502E-03 + 1.3370893979E-03 -2.0290811476E-03 -2.2201723875E-03 + -6.8172172918E-05 -1.6236953571E-03 3.5423498396E-03 + 2.0887654099E-03 -2.5550413420E-04 1.8779817100E-03 + -2.2780576004E-03 8.2075972104E-04 3.1481782437E-03 + -1.0686010531E-03 -2.6745146411E-04 1.4845749030E-03 + -1.0783874707E-03 -2.0961843585E-03 -3.9535517115E-03 + 1.0707190834E-03 3.0548751133E-03 3.8444058332E-03 + 1.9274085792E-03 2.5067285893E-04 2.0291108173E-03 + 9.9617266778E-04 3.1279819935E-03 7.8288543605E-04 + -1.4922434985E-03 7.4620344267E-04 9.8471400138E-04 + -3.2685596030E-04 -5.6763734127E-04 6.1449515968E-03 + 3.9006232721E-03 1.9088612468E-03 -3.2540263515E-03 + 3.9461111341E-03 4.5129143934E-04 -1.8075989162E-03 + -1.0471734194E-03 -1.2825794333E-03 1.5490591660E-03 + -7.4550050189E-04 1.1032656695E-03 -8.7393949000E-04 + -2.2037024455E-03 1.6693119954E-04 3.1756396034E-03 + 2.0123004061E-03 -5.0962081089E-03 4.3773155353E-04 + 1.8278682331E-03 -9.0483898556E-04 6.4120002992E-04 + -8.7041818424E-04 4.9220469851E-04 7.3583458397E-05 +:F: + -5.4790504634E-02 -4.8127392286E-01 -1.9892076041E-02 + 5.5889409660E-02 7.0331006868E-01 -3.5616451540E-01 + 4.6421650911E-02 3.0921029364E-01 -2.6140847469E-01 + 1.6958698219E-01 -1.2047637618E-01 -2.6873773436E-01 + -4.8429565529E-02 -1.7699530996E-01 3.4121850023E-02 + -2.1987883441E-01 -2.4228562585E-01 5.0789274410E-02 + -5.2397814361E-02 6.9886973972E-02 -1.6187797539E-01 + 2.8195366156E-01 3.3559716189E-02 -3.0524706686E-01 + 1.8551525186E-01 4.5139287698E-01 -3.7615645213E-01 + 1.3412098572E-01 -1.3955702298E-01 -5.6674707761E-02 + -2.4556035459E-02 -4.5934322950E-02 -1.3221784657E-01 + 1.2000862477E-01 4.4286133047E-01 -5.4481347349E-01 + 3.0898612261E-01 7.8311073999E-02 -1.2260383108E-01 + -1.9871499147E-01 -2.3573095916E-01 2.3431890703E-02 + 2.6869674156E-01 1.3305707727E-01 9.3921832666E-03 + -1.6106341138E-02 1.3593189425E-01 -4.3241786969E-01 + -2.5226805092E-03 6.9900769704E-02 -2.6467635776E-02 + 4.5091598165E-02 -2.0706989094E-01 -1.5160230176E-02 + 1.1389647936E-01 2.0047246495E-01 -3.6803442453E-01 + -3.6351417258E-02 -5.6995071317E-02 -3.4006731466E-02 + -3.4221557782E-01 3.8791452322E-01 -4.7316521224E-01 + 5.4450469086E-02 -7.1807166299E-02 -6.7592538893E-02 + -2.8916999179E-02 7.0416900125E-02 -8.2255452773E-02 + 1.8555060775E-01 -2.4650057092E-01 -1.1150513597E-01 + 1.4497831691E-01 -2.6007525962E-01 1.3334219809E-01 + -1.1723516432E-01 2.7240181503E-01 1.5328612350E-01 + -3.4171507651E-03 1.6871362686E-01 -1.5458291727E-01 + 8.8749460323E-02 1.4860378889E-01 -1.0712876501E-01 + -2.7980937482E-01 -1.0932507701E-01 -1.2291861312E-01 + 2.6290149545E-01 -4.3030799219E-01 -4.7247600759E-01 + 2.8077159416E-01 -2.3843134547E-01 -6.2190166783E-01 + 8.3707447325E-02 -7.1833048742E-03 5.2726120949E-02 + -7.6827055947E-02 -1.2601563733E-01 -1.2787522523E-01 + -3.8104832479E-02 2.8579361591E-01 1.0300993307E-01 + -7.5829152813E-02 -9.9695333661E-02 -3.8095849175E-01 + 1.5647246919E-01 -8.0003615446E-03 -2.3165279836E-01 + -6.6563973190E-03 -1.1382013255E-01 -2.7585588928E-01 + 1.9069491030E-01 -2.9251161132E-01 -5.4306910182E-01 + -1.7044946527E-02 1.7604797302E-01 8.0667257831E-02 + 4.6197855005E-02 -2.9924521734E-02 1.2910033389E-01 + -9.0498969029E-02 -4.6961843854E-01 -2.8167472182E-01 + 6.1386298742E-02 9.4987104455E-02 2.0046475418E-02 + -9.7687643757E-02 1.0892041085E-01 -1.4606728750E-01 + 1.1186356354E-01 -1.5050227298E-01 -1.6914618842E-01 + 5.0958880334E-02 -1.9362586790E-03 -1.1261408791E-01 + -9.7032940983E-02 2.0847685991E-01 -1.0573087706E-01 + -1.2745837661E-01 -3.1326922036E-01 -1.1376667856E-01 + -6.9500346673E-02 -5.7713017753E-01 -1.7838452953E-01 + -9.6962415880E-03 6.3803053845E-04 1.0689069485E-01 + -6.5328484763E-02 -3.2436921619E-01 -1.5778141279E-01 + 1.0267484180E-02 -6.6526961588E-02 -2.1045508592E-02 + -1.1634988231E-01 -1.0103076779E-01 -1.1191908150E-02 + 7.9928863362E-03 -1.3859233574E-01 7.2001555636E-03 + -2.1203225704E-02 2.0424041118E-02 -1.7669879375E-01 + -6.0265207013E-02 2.8466839762E-02 1.3952392535E-02 + 2.3173629847E-01 -2.6354720606E-01 3.2766820162E-01 + -5.8654859342E-01 1.3915900497E-01 7.8938009512E-01 + -1.6739132551E-01 7.4551057290E-01 8.0553402181E-01 + -5.7276267074E-02 -2.3896248891E-02 4.7103594335E-02 + 4.3308022293E-02 2.2987127628E-02 2.7482794924E-01 + 1.4631344708E-02 -4.9091633662E-01 9.6302121266E-02 + 4.4228498008E-02 -1.8658529884E-01 7.0739528205E-01 + -3.0163999788E-01 -1.4384654299E-01 6.6241566407E-01 + -1.6657768331E-02 2.1046835042E-01 1.1163665569E-01 + -2.5898591902E-01 2.4561620987E-01 6.0675655863E-01 + -1.3292224042E-01 -4.6167752956E-01 2.8035590090E-01 + -1.2546214271E-01 -3.2477420242E-01 1.8446513545E-01 + 6.9031228038E-02 6.2169348176E-01 3.2652189116E-01 + -6.7167214570E-02 -1.5765598903E-01 -2.6979679270E-02 + 7.4358315698E-02 1.2421017616E-01 5.4614653460E-01 + -2.4253640662E-01 2.1255482240E-01 -1.6144986469E-01 + -5.7864593911E-02 8.7947765328E-02 -5.9796206811E-02 + -3.5767562626E-02 -1.3443273935E-01 4.0818965891E-01 + 1.8906675675E-03 2.6224757622E-01 2.6909464239E-01 + 4.3019087036E-01 2.6103585729E-01 5.4520754627E-01 + -7.1137236896E-02 -1.2664166919E-02 -1.2348698549E-02 + 1.1142335965E-01 2.7537705002E-01 2.7422907294E-01 + -3.7230737324E-02 9.7930029075E-02 1.2535548664E-01 + -8.6852268813E-02 2.5989919226E-01 1.8642565037E-01 + -4.4467248280E-02 -4.2773239096E-02 4.3068449410E-02 + 1.9682382677E-01 -4.0675320162E-02 4.5345830903E-01 +:STRIO: + -2.8892724881E+02 2.6565472374E+00 -1.2330869108E+00 + 2.6565472374E+00 -1.2719443135E+02 -4.8194623852E-01 + -1.2330869108E+00 -4.8194623852E-01 -2.3131767364E+02 +:STRESS: + -1.7377821657E+02 1.0068768769E+00 2.4201621823E+01 + 1.0068768769E+00 -3.8278899217E+02 -4.4491077438E+01 + 2.4201621823E+01 -4.4491077438E+01 -3.2092784746E+02 +:PRESIO: 2.1581311794E+02 +:PRES: 2.9249835207E+02 +:PRESIG: 2.1851078191E+02 +:MIND: +H - H: 1.1964945873E+00 +O - O: 3.4609011430E+00 +H - O: 1.0999514149E+00 +:MDSTEP: 22 +:MDTM: 19.09 +:TWIST: 0 +:TEL: 50000 +:TIO: 50030.473391323 +:TEN: -2.4691333820E+01 +:KEN: 2.3472160246E-01 +:KENIG: 2.3765562249E-01 +:FEN: -2.4926055422E+01 +:UEN: -2.4706867417E+01 +:TSEN: -2.1918800489E-01 +:TENX: -2.4696741444E+01 +:R: + 1.1826208305E+01 2.3300109620E+00 1.1758655404E+01 + 3.9461552399E+00 1.3142025197E+00 1.1813533598E+01 + 8.9518759486E+00 7.4947306208E-01 1.0447447614E+01 + 1.1362698824E+01 5.0022121955E+00 1.0193796591E+01 + 4.3866451829E+00 5.9740140797E+00 1.0963499899E+01 + 7.4253881085E+00 5.7380641695E+00 1.0950407791E+01 + 1.0413308690E+01 8.5090810562E+00 1.1342982815E+01 + 4.0240275534E+00 9.4684746842E+00 1.1591511557E+01 + 8.6408396255E+00 8.8085493739E+00 1.1156812543E+01 + 1.1100996368E+01 1.2101354695E+00 1.9226697544E+00 + 3.8833048336E+00 1.3852359812E+00 2.4431986358E+00 + 8.0610807534E+00 8.4483332651E-01 3.5618902222E+00 + 8.6965254975E-01 5.2039299175E+00 3.6096751844E+00 + 5.1902061930E+00 5.8395738506E+00 2.8825701664E+00 + 6.5890237363E+00 6.2436930589E+00 2.4242014524E+00 + 1.1936368317E+01 8.1661036670E+00 2.7817029640E+00 + 3.2412728514E+00 1.0319083734E+01 2.9559169132E+00 + 7.6367187663E+00 9.3412835823E+00 2.3056064661E+00 + 5.4856718534E-01 4.6592679266E-01 7.2734947766E+00 + 4.8361462791E+00 1.8520595444E+00 6.3042641686E+00 + 7.6357387543E+00 5.2736681980E-01 7.0987956112E+00 + 8.6947591188E-01 5.0044134190E+00 6.5158422249E+00 + 4.0085425702E+00 5.4516288818E+00 6.3126804692E+00 + 7.9218039934E+00 5.4170618758E+00 6.7912812039E+00 + 1.1634494413E+01 9.7298367603E+00 7.0821732031E+00 + 4.1196263929E+00 8.7653432256E+00 6.2103241645E+00 + 7.3656306179E+00 9.2850599754E+00 6.9575836638E+00 + 5.7863637380E-01 9.9349075262E+00 1.7026925511E-01 + 3.2217642040E+00 1.0447992239E+01 1.1801171091E+01 + 8.7280081043E+00 1.1327215200E+01 1.1049811440E+01 + 1.8555960913E-01 3.3698024841E+00 1.1335902971E+01 + 3.5317177463E+00 2.9193108418E+00 1.0281797306E+01 + 8.1095767490E+00 2.8643956504E+00 1.0655316076E+01 + 1.0920078368E+01 5.9954283966E+00 1.0789211395E+01 + 3.2170482498E+00 7.3164311231E+00 1.0828077258E+01 + 8.3097264620E+00 6.5389020871E+00 1.0548954472E+01 + 2.4862461080E-01 1.0956309717E+01 2.8419287929E+00 + 4.7758853018E+00 1.1510260010E+01 3.2103288108E+00 + 7.5206763738E+00 1.0916115735E+01 2.1831736414E+00 + 1.1234662157E+01 2.1781889300E+00 3.0588270435E+00 + 3.7343529041E+00 2.7482386760E+00 3.3666148214E+00 + 7.9521205883E+00 2.4131891509E+00 2.7178639701E+00 + 2.1087887372E-01 6.2395765080E+00 3.4380519784E+00 + 4.8005028819E+00 7.0792053976E+00 3.4263029258E+00 + 8.7721784888E+00 6.1454585830E+00 4.0695538398E+00 + 1.1259278421E+01 1.1056086440E+01 6.9160176728E+00 + 4.0117459554E+00 1.0839087227E+01 6.9445459195E+00 + 8.1974211605E+00 1.0680530934E+01 7.9546949154E+00 + 1.5539755305E+00 2.5348246193E+00 7.1264165089E+00 + 3.6446355036E+00 2.9020152995E+00 7.1877367498E+00 + 8.6202524243E+00 2.8002303307E+00 7.0843110719E+00 + 7.2963091803E-02 6.2585653395E+00 7.2105025828E+00 + 4.8887714385E+00 7.2561518282E+00 6.1248827953E+00 + 7.4452474318E+00 6.8249424770E+00 6.9775441629E+00 + 7.7944264395E-02 1.2945357629E-01 3.6271777717E-01 + 3.8612662448E+00 2.8544311512E-02 2.1457541118E-01 + 8.1181744590E+00 1.1815491593E+01 1.1880223006E+01 + 1.1863693056E+01 3.9963726068E+00 1.2400181306E-01 + 3.9266960362E+00 3.9130791061E+00 3.8515776607E-01 + 7.7537273415E+00 4.0727228051E+00 1.6707451734E-01 + 1.2394748364E-01 8.2030522265E+00 3.8312144389E-01 + 3.5489887579E+00 7.9765889474E+00 2.8370931763E-01 + 8.1317473931E+00 7.8412048463E+00 1.1988715962E+01 + 1.1994108661E+01 1.1849982615E+01 4.5204695017E+00 + 4.2009479030E+00 1.1945193420E+01 4.3321952679E+00 + 7.8138899466E+00 1.2994596788E-01 4.4419436374E+00 + 1.1915451686E+01 4.0002018521E+00 4.3376065945E+00 + 3.9018598977E+00 3.7419549663E+00 3.8369050501E+00 + 8.0936511000E+00 4.2737008490E+00 4.5574877555E+00 + 1.6407454539E-01 8.0225692240E+00 4.3599447625E+00 + 4.0989010415E+00 8.2511522311E+00 4.2883090266E+00 + 7.8707040990E+00 8.0508532287E+00 4.3065983646E+00 + 1.1972540577E+01 1.1959282396E+01 8.7195634882E+00 + 4.3353944946E+00 1.5298716325E-01 7.9234312924E+00 + 8.3052137991E+00 4.3920990088E-02 7.9939636354E+00 + 1.1919493133E+01 3.8952720045E+00 8.3527052435E+00 + 3.9315290671E+00 4.0730623730E+00 8.1276746198E+00 + 7.8118759587E+00 4.0119844475E+00 8.4904688395E+00 + 1.7526049916E-01 7.5412835552E+00 8.2490086697E+00 + 4.1627076039E+00 7.9223752802E+00 8.2661309693E+00 + 7.9149387616E+00 8.0416734017E+00 8.2051478870E+00 +:V: + -2.5604846351E-03 5.9839469333E-03 7.2069577102E-03 + -1.2471629468E-04 3.2581956241E-03 5.4268173811E-03 + 1.1262107357E-02 -6.0074675127E-03 -9.4893052475E-03 + -6.1925394036E-03 -7.2852755013E-03 -1.2700392449E-02 + 4.9245979606E-03 4.3441068187E-03 -2.0975190997E-03 + -9.1567129986E-03 -1.0221565823E-04 -1.7030421493E-03 + -1.9577064388E-02 -9.7629360307E-03 6.7768675310E-04 + 2.4512309680E-03 -1.2361323762E-03 3.2653819090E-03 + 8.4309697815E-03 -3.4007184444E-03 -2.7854616581E-03 + -1.0103779361E-02 -4.5452000506E-03 -1.4903204273E-02 + -1.5125965352E-03 -1.4578500494E-03 -9.1891784390E-03 + 2.1102065391E-03 -1.2751956089E-03 -1.0027892591E-03 + 1.2264581802E-02 -3.8756767762E-03 4.4236587527E-03 + 1.3524016437E-02 2.1734643750E-03 -3.6948046262E-03 + -1.6147357746E-02 8.8624930096E-03 -8.8559188485E-03 + -1.1295931174E-03 -1.2834181041E-02 -7.4068428793E-03 + -9.6384821102E-03 9.2741875806E-03 -2.4416740749E-03 + -3.8364983042E-03 -2.6852696084E-03 -9.6073458960E-03 + 7.0798884965E-03 -9.4830758772E-03 -8.3253807804E-04 + 1.0258008352E-02 3.6188825949E-03 -1.0283987616E-02 + -7.8054645684E-03 -4.9094765672E-03 -6.9325059565E-03 + 1.0672517967E-02 -6.3090470205E-03 -8.2388476964E-03 + -1.9563003524E-04 8.6559726525E-06 -9.7193271270E-03 + 2.1429696068E-04 -2.4394731403E-03 -4.7029402062E-03 + -3.4521291248E-03 5.9490583906E-04 -1.9661253235E-04 + 6.5980150324E-04 -6.3418436449E-03 -1.0473250545E-02 + -7.6821887511E-03 -1.2777396088E-03 -3.4967371423E-03 + 7.5264189477E-03 -6.6516147400E-03 1.1290181921E-02 + -1.1026475290E-02 1.9661867445E-04 6.7724463403E-03 + 1.2616403343E-02 5.6966933942E-04 -9.7953151972E-03 + 5.4799520166E-03 4.2102201363E-03 -6.5510451115E-03 + -5.0861420409E-03 4.2615038480E-03 -1.0312123592E-02 + 7.1785809777E-04 2.9144510518E-03 -6.2548107459E-03 + -1.3017668772E-02 -2.9259461261E-03 -2.8485513542E-03 + -1.0111423731E-02 8.3009917218E-03 -6.0035441830E-03 + 5.3207812412E-03 2.0344710322E-03 -8.6595573609E-03 + 2.8901297956E-03 3.4519414492E-03 -4.7010680968E-03 + 1.1353853689E-02 8.1196793230E-03 -4.0418822671E-03 + -5.5646296191E-03 5.3503966499E-03 -1.0853866128E-02 + -8.6761620639E-03 -2.9337467201E-03 4.2277480895E-04 + -4.1364520767E-03 -4.5946990353E-03 -1.3290304095E-03 + -3.7103612428E-04 -4.7043996461E-04 -5.2619135542E-03 + 1.2408013675E-03 -1.1521106254E-03 2.3790195437E-03 + 9.5503875554E-03 5.7165753472E-03 2.1042638114E-03 + 1.0443118887E-02 -4.8121024401E-03 1.0620652263E-02 + -9.3097518411E-03 7.1351322142E-03 -3.4229160611E-03 + -5.7905198234E-04 1.5487448432E-03 -2.9371592190E-03 + 2.2393498218E-03 -2.9915558267E-03 8.4015255457E-03 + 1.8040238254E-02 -3.5733896837E-04 -1.7188186355E-04 + -5.1180861010E-03 2.6229867759E-03 -3.7200937255E-04 + 7.6346395590E-03 2.4270926092E-03 -1.1150028071E-03 + -1.5309687083E-04 -3.1123708038E-03 4.7616390352E-04 + 1.0474150342E-02 7.4781662186E-03 -1.1838468273E-02 + -6.6183546372E-03 3.6527395404E-03 -2.7900289588E-03 + 8.6061147614E-04 1.5199314732E-03 1.5820132136E-03 + -1.4715570562E-03 -1.5829195037E-05 2.2949916888E-04 + 6.0741220581E-04 -1.3459127469E-03 -2.6556620978E-03 + -1.8434359834E-03 1.1096862456E-03 1.1248556918E-04 + -8.8320567294E-04 -9.7869180427E-04 1.9126910144E-03 + -2.8347483697E-03 8.0028073145E-04 -4.0755826325E-04 + 1.5464526705E-03 1.9766763172E-03 2.0009545586E-03 + -5.1399333029E-03 -3.6870379059E-04 1.2124010144E-03 + 1.2889488987E-03 -2.0513553894E-03 -2.1261514923E-03 + -6.8241395555E-05 -1.5977476128E-03 3.5364782200E-03 + 2.0371492345E-03 -2.2031586373E-04 1.9527691346E-03 + -2.2941352883E-03 7.2291722092E-04 3.2277812869E-03 + -1.0811855822E-03 -3.0279422398E-04 1.4974366566E-03 + -1.0511492494E-03 -1.9332356667E-03 -3.8561683030E-03 + 1.0592615201E-03 3.0231877001E-03 3.8228943650E-03 + 1.9235360633E-03 2.6274604543E-04 2.0774324651E-03 + 9.6154527184E-04 3.1402504702E-03 7.6904231475E-04 + -1.4858238030E-03 7.5473158134E-04 9.7661349317E-04 + -3.2713539203E-04 -5.7588214866E-04 6.1636549988E-03 + 3.8833238895E-03 1.9237065311E-03 -3.2034532819E-03 + 4.0012192129E-03 4.7711381613E-04 -1.7036869990E-03 + -1.0505535222E-03 -1.2848528190E-03 1.5409955666E-03 + -7.2917937350E-04 1.1364596670E-03 -8.3363333824E-04 + -2.1973916894E-03 1.7195376083E-04 3.1708523315E-03 + 1.9974867045E-03 -5.0381991433E-03 4.5957556706E-04 + 1.8141595325E-03 -9.0066071591E-04 6.4817706930E-04 + -8.4482442930E-04 4.9090901740E-04 1.1736190815E-04 +:F: + -9.7472008521E-02 -3.8497376329E-01 5.7428917134E-02 + 4.6565843279E-02 5.9141958810E-01 -2.2304492144E-01 + 6.9283140995E-02 1.8083621455E-01 -9.1154776788E-02 + 1.6557464294E-03 -3.1173095702E-02 -1.1673240302E-01 + 6.5871633225E-02 -6.6627138858E-02 -3.3053017566E-02 + -1.6550536507E-01 -1.1389651468E-01 -7.8649784431E-04 + 5.6027474732E-02 2.2455204727E-02 -4.5392184702E-02 + 1.9568713592E-01 -2.2653522826E-02 -1.1778884803E-01 + 1.6595610626E-01 4.4110836465E-01 -3.6423145804E-01 + -5.9283966034E-02 -5.8462246628E-04 4.7105186231E-03 + -1.4931628523E-02 -3.5068024619E-02 -7.0154422345E-02 + 3.1185696110E-01 8.3158523704E-01 -1.0279276872E+00 + 2.3380296565E-01 -5.3478068221E-02 -8.3626680063E-02 + 2.4491546131E-02 -1.2240577614E-01 -6.7228874711E-02 + 2.8188660047E-02 -6.0926511363E-03 -4.1337396628E-02 + -5.0593162353E-02 6.4798411113E-02 -2.1807150799E-01 + -8.4235590609E-02 -5.2076730471E-02 -4.3198512984E-02 + -7.1448629480E-03 -1.2816259112E-02 -6.1067038504E-03 + 1.2011091469E-01 1.0897933337E-01 -1.6525212711E-01 + 6.3785559598E-02 -2.5617492415E-03 -4.3404083587E-02 + -6.0542427083E-01 4.5427942488E-01 -7.8056028313E-01 + 6.5770090360E-02 -2.1351666373E-02 -5.1003845232E-02 + -1.5589397449E-03 1.2947169674E-02 -2.8356634339E-02 + 2.0931895694E-02 -5.3327989526E-02 -3.3788495787E-02 + 6.0851501005E-03 -1.1282766381E-01 -1.4401786493E-02 + -4.3718820439E-02 9.7411679190E-02 3.9746577369E-02 + -6.0722946581E-02 4.7355708113E-02 -9.6757881906E-02 + 3.9008209538E-02 7.0852436138E-02 -2.6370858064E-02 + -1.8223046687E-01 6.6185915394E-02 -4.0434314430E-02 + 7.8676646050E-01 -7.6043040805E-01 -1.0326663683E+00 + 7.4913455149E-01 -9.7840442070E-01 -1.6267363254E+00 + -1.7285566776E-02 -1.2947494854E-02 -1.9793024772E-02 + 1.1679146919E-02 -4.5167070304E-02 -2.2898148749E-02 + -8.8587797769E-02 1.5838859163E-01 4.2463340866E-02 + -9.7678214944E-02 -8.4898653700E-02 -2.0053396433E-01 + 1.2959417528E-01 2.5478260628E-02 -1.3905626529E-01 + 1.6815502820E-02 -3.8973252461E-02 -3.6580402884E-02 + 3.6041361412E-01 -2.3201184458E-01 -5.6866870102E-01 + -2.1733993579E-02 -9.4203703199E-03 -1.2545430243E-02 + -2.3634273275E-02 2.8303380438E-02 2.2107277460E-02 + -2.6859940464E-01 -1.4243912021E+00 -6.6770020133E-01 + -4.5449150261E-03 6.1838851912E-02 -6.5825213620E-02 + -8.7469884434E-02 1.1471754866E-01 -8.2358746971E-02 + 6.7678280749E-02 -8.3044325480E-02 -1.0619037887E-01 + 5.4678231077E-02 6.1746488678E-03 -3.0231954515E-02 + -9.1513677960E-02 -7.0665806199E-03 -6.9877841451E-02 + -4.7328467863E-02 -1.2999630768E-01 -7.8322857759E-02 + -1.3597868521E-02 -5.5408961409E-01 1.3824773148E-02 + -6.0832307864E-03 -3.6611050853E-02 -3.6521304975E-02 + -7.6226151058E-02 -2.2403384676E-01 -1.8612037301E-01 + 4.4728347141E-02 -1.4225171295E-02 -3.9805293950E-02 + -4.0305191980E-02 -7.4141547470E-02 -1.1733921797E-01 + 7.2954829214E-02 -1.1537373611E-01 1.5177717809E-02 + -5.9786426419E-02 -3.8116329626E-02 -7.4976692510E-02 + 2.1979146807E-02 -1.1812900380E-02 -3.0053706011E-02 + 6.8618539518E-02 -4.8151272867E-01 2.0785722594E-01 + -8.7134038939E-01 6.4254676188E-01 1.1309273157E+00 + -5.7804795138E-01 1.3216067707E+00 1.7147076180E+00 + -2.0847658764E-02 3.7602215834E-02 -6.0541634032E-03 + 2.8422806004E-03 -6.9286543184E-02 1.4486654073E-01 + -1.5738406804E-02 -1.1340333490E-01 1.8941164270E-02 + 5.0940597834E-02 -9.4420529763E-02 3.0689134766E-01 + -2.8811937374E-01 -3.0955374594E-01 5.1608927048E-01 + 1.1030670034E-02 4.5845320358E-02 4.6829853246E-02 + -3.2868578376E-01 2.3468317590E-01 5.7911324614E-01 + -2.4980625761E-01 -8.6629399382E-01 1.0602303356E+00 + -1.2539667660E-01 -1.9336547989E-01 9.8675986751E-02 + 2.4271466880E-01 1.5402125563E+00 7.8136219007E-01 + -2.1892368764E-02 -8.2264424311E-02 -1.5177097065E-02 + 2.2777349410E-03 6.3649607499E-02 2.7568269783E-01 + -1.7933090473E-01 1.7424224271E-01 1.9023308468E-02 + 4.6926628804E-02 8.3554459489E-02 1.2356582506E-02 + 9.5301000787E-03 -2.0887271862E-02 2.7532311360E-01 + 1.9363207584E-02 7.7877402499E-02 2.2437535863E-01 + 6.1833000172E-01 1.3497720439E-01 8.0132998496E-01 + -4.8068856888E-02 -1.0693797905E-01 3.9081962233E-03 + 6.8602215177E-02 2.6935534567E-01 2.3629512730E-01 + -2.3755405670E-02 -1.5507156087E-02 2.3446240717E-02 + 1.4518903577E-02 2.1314766936E-01 1.5239103237E-01 + -2.4811046352E-02 4.0180732718E-02 9.9335152905E-02 + 1.0584130548E-01 5.5907117058E-02 1.7078186513E-01 +:STRIO: + -2.9058995702E+02 2.9326385928E+00 9.5120203519E-01 + 2.9326385928E+00 -1.2352390777E+02 -2.3354148654E-01 + 9.5120203519E-01 -2.3354148654E-01 -2.3320335136E+02 +:STRESS: + -1.6867034540E+02 6.3883927526E+00 2.5082785766E+01 + 6.3883927526E+00 -3.8323406411E+02 -2.3495084036E+01 + 2.5082785766E+01 -2.3495084036E+01 -3.3255390004E+02 +:PRESIO: 2.1577240538E+02 +:PRES: 2.9481943652E+02 +:PRESIG: 2.1846956045E+02 +:MIND: +H - H: 1.2393551313E+00 +O - O: 3.4339592482E+00 +H - O: 1.1120717412E+00 +:MDSTEP: 23 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 50000 +:TIO: 50086.2156149368 +:TEN: -2.4690241900E+01 +:KEN: 2.3498312115E-01 +:KENIG: 2.3792041017E-01 +:FEN: -2.4925225022E+01 +:UEN: -2.4706037017E+01 +:TSEN: -2.1918800489E-01 +:TENX: -2.4693258597E+01 +:R: + 1.1815422346E+01 2.3537918955E+00 1.1788509579E+01 + 3.9457493111E+00 1.3290154284E+00 1.1835393903E+01 + 8.9984805967E+00 7.2511999338E-01 1.0408102852E+01 + 1.1337165494E+01 4.9720961603E+00 1.0141150212E+01 + 4.4071068697E+00 5.9917735035E+00 1.0954773085E+01 + 7.3872418568E+00 5.7373775468E+00 1.0943382847E+01 + 1.0332705964E+01 8.4688723106E+00 1.1345671850E+01 + 4.0345915650E+00 9.4633243164E+00 1.1604703386E+01 + 8.6759940606E+00 8.7955519767E+00 1.1144477915E+01 + 1.1059191780E+01 1.1913903262E+00 1.8612219450E+00 + 3.8770323386E+00 1.3791423848E+00 2.4051404348E+00 + 8.0705088175E+00 8.4151014722E-01 3.5553623078E+00 + 9.2077419253E-01 5.1878226846E+00 3.6277231023E+00 + 5.2460343898E+00 5.8482520150E+00 2.8671768199E+00 + 6.5224998548E+00 6.2802265854E+00 2.3875846413E+00 + 1.1931592271E+01 8.1133280834E+00 2.7506505869E+00 + 3.2013290091E+00 1.0357208003E+01 2.9457472372E+00 + 7.6208809427E+00 9.3301800678E+00 2.2659728737E+00 + 5.7804323953E-01 4.2707354088E-01 7.2696768717E+00 + 4.8785973645E+00 1.8669773580E+00 6.2617533871E+00 + 7.6021409347E+00 5.0817816699E-01 7.0683901163E+00 + 9.1364099722E-01 4.9783460762E+00 6.4817476316E+00 + 4.0077321902E+00 5.4516947129E+00 6.2725332938E+00 + 7.9227364447E+00 5.4068776993E+00 6.7718082783E+00 + 1.1620272469E+01 9.7320274590E+00 7.0813288792E+00 + 4.1222455664E+00 8.7394170611E+00 6.1672264256E+00 + 7.3338089882E+00 9.2799009748E+00 6.9429383903E+00 + 6.0976508816E-01 9.9076420903E+00 2.1676703973E-01 + 3.1758683803E+00 1.0448957118E+01 1.1829005620E+01 + 8.7818676588E+00 1.1327794502E+01 1.1007013323E+01 + 2.0990182574E-01 3.3848875742E+00 1.1305101055E+01 + 3.5107029602E+00 2.9368545642E+00 1.0239225451E+01 + 8.1125642812E+00 2.8763093190E+00 1.0629468796E+01 + 1.0866189092E+01 5.9837308522E+00 1.0777563194E+01 + 3.1751227727E+00 7.3504656706E+00 1.0802852712E+01 + 8.3319702715E+00 6.5473512688E+00 1.0512919984E+01 + 2.6058224911E-01 1.0970454339E+01 2.8224570893E+00 + 4.8235459187E+00 1.1543204437E+01 3.1923370394E+00 + 7.4976780165E+00 1.0938158112E+01 2.1383845839E+00 + 1.1198827843E+01 2.1661564378E+00 3.0606219646E+00 + 3.7166695648E+00 2.7259754307E+00 3.3595799792E+00 + 7.9505799076E+00 2.4113930537E+00 2.6960113481E+00 + 2.1579217846E-01 6.2350923719E+00 3.4476710354E+00 + 4.8400448965E+00 7.1025864819E+00 3.4347334586E+00 + 8.8153717469E+00 6.1256285033E+00 4.1132815889E+00 + 1.1220673277E+01 1.1085494301E+01 6.9017393918E+00 + 4.0092478651E+00 1.0845171466E+01 6.9322511771E+00 + 8.2066242828E+00 1.0666904499E+01 7.9893738339E+00 + 1.6283568434E+00 2.5332657884E+00 7.1256226866E+00 + 3.6233517976E+00 2.9123106887E+00 7.1857694304E+00 + 8.6518407395E+00 2.8102062185E+00 7.0796203044E+00 + 7.2237929094E-02 6.2455577807E+00 7.2121931051E+00 + 4.9321352058E+00 7.2867222238E+00 6.0760979003E+00 + 7.4178150880E+00 6.8399171571E+00 6.9658639539E+00 + 8.1499748272E-02 1.3571810428E-01 3.6923297709E-01 + 3.8552178507E+00 2.8337948126E-02 2.1558273766E-01 + 8.1204240361E+00 1.1810129503E+01 1.1869602787E+01 + 1.1855921607E+01 4.0013360392E+00 1.2496810717E-01 + 3.9230477085E+00 3.9090541328E+00 3.9304366795E-01 + 7.7420380602E+00 4.0760027519E+00 1.6543624959E-01 + 1.3032023122E-01 8.2111705411E+00 3.9137865631E-01 + 3.5278073028E+00 7.9750407977E+00 2.8879901427E-01 + 8.1369784212E+00 7.8326546366E+00 1.1980099221E+01 + 1.1993830475E+01 1.1843407156E+01 4.5350671750E+00 + 4.2092525207E+00 1.1944353631E+01 4.3404179038E+00 + 7.8043560523E+00 1.3267335046E-01 4.4555652189E+00 + 1.1910956282E+01 3.9988965130E+00 4.3438107308E+00 + 3.8975962189E+00 3.7344338581E+00 3.8212316837E+00 + 8.0980129349E+00 4.2861439571E+00 4.5732484013E+00 + 1.7200761207E-01 8.0236714024E+00 4.3685925861E+00 + 4.1028137775E+00 8.2641532479E+00 4.2914860257E+00 + 7.8645905149E+00 8.0539901203E+00 4.3106294054E+00 + 1.1971194308E+01 1.1956901416E+01 8.7450622285E+00 + 4.3514144641E+00 1.6094308405E-01 7.9102864330E+00 + 8.3218954533E+00 4.5928091207E-02 7.9871726578E+00 + 1.1915146709E+01 3.8899421140E+00 8.3590612433E+00 + 3.9285421321E+00 4.0778278997E+00 8.1243060659E+00 + 7.8028072558E+00 4.0126890175E+00 8.5035518701E+00 + 1.8350211488E-01 7.5205691654E+00 8.2509485478E+00 + 4.1701816796E+00 7.9186728520E+00 8.2688330685E+00 + 7.9114858334E+00 8.0437142243E+00 8.2056819115E+00 +:V: + -2.6345805281E-03 5.4526522406E-03 7.1947693193E-03 + -6.9211504063E-05 3.9788105951E-03 5.0775557579E-03 + 1.1276466466E-02 -5.7082416208E-03 -9.6266848258E-03 + -6.0717271090E-03 -7.3030198621E-03 -1.2821695993E-02 + 4.9033998860E-03 4.2070525588E-03 -2.0824352822E-03 + -9.3220184630E-03 -2.8549194925E-04 -1.6703108769E-03 + -1.9401423839E-02 -9.6798108045E-03 5.7060297886E-04 + 2.7063921626E-03 -1.2081083196E-03 3.0048325458E-03 + 8.5832765384E-03 -2.8855125804E-03 -3.1860862959E-03 + -1.0026943652E-02 -4.5563759340E-03 -1.4817779026E-02 + -1.5254427825E-03 -1.4899834766E-03 -9.2397759857E-03 + 2.3487692881E-03 -5.6322132101E-04 -1.8890360433E-03 + 1.2515284209E-02 -3.8306039619E-03 4.2904142673E-03 + 1.3333974379E-02 1.9554326261E-03 -3.6752439895E-03 + -1.5875406790E-02 8.9171950033E-03 -8.8666969235E-03 + -1.1613444715E-03 -1.2688297054E-02 -7.7057691095E-03 + -9.6340570111E-03 9.2479269240E-03 -2.4701829086E-03 + -3.8024658331E-03 -2.7862638242E-03 -9.5716689845E-03 + 7.1804766923E-03 -9.2868013088E-03 -1.1153155173E-03 + 1.0212215899E-02 3.5713657802E-03 -1.0265150949E-02 + -8.3206101509E-03 -4.4444726646E-03 -7.5812088868E-03 + 1.0686008469E-02 -6.3058812803E-03 -8.2478040829E-03 + -2.1105109824E-04 6.4690035827E-05 -9.7308899500E-03 + 3.2674951146E-04 -2.5736244206E-03 -4.7553055322E-03 + -3.3474942687E-03 4.0506825270E-04 -1.2885111280E-04 + 5.6263900875E-04 -6.0999949932E-03 -1.0260772095E-02 + -7.6828382463E-03 -1.1486041774E-03 -3.6114660863E-03 + 7.5847843912E-03 -6.4608502399E-03 1.1177153343E-02 + -1.1249444619E-02 1.4606374880E-04 6.6502099660E-03 + 1.3159578035E-02 -8.2163983419E-05 -1.0579192517E-02 + 6.0493417284E-03 3.5175178819E-03 -7.7945048829E-03 + -5.0296515002E-03 4.2204104550E-03 -1.0221171451E-02 + 6.7774928213E-04 2.7991812362E-03 -6.3008252350E-03 + -1.3021688961E-02 -2.6806312088E-03 -2.7591803433E-03 + -1.0149528480E-02 8.1555230787E-03 -6.2993720284E-03 + 5.4492939800E-03 2.0121223737E-03 -8.8183939249E-03 + 2.8821040763E-03 3.3543144770E-03 -4.8477163482E-03 + 1.1614904481E-02 7.8079308120E-03 -4.6405159250E-03 + -5.5642391201E-03 5.4068106568E-03 -1.0744729768E-02 + -8.6226816569E-03 -2.9402230899E-03 4.8941576041E-04 + -4.3213002089E-03 -5.6405471972E-03 -1.8496523164E-03 + -3.3619204205E-04 -3.8739473160E-04 -5.2597076102E-03 + 1.1345851899E-03 -1.0373665318E-03 2.2448893111E-03 + 9.6120924064E-03 5.5518662850E-03 1.9429441091E-03 + 1.0448124275E-02 -4.7574916161E-03 1.0497192691E-02 + -9.3649104467E-03 7.2079582526E-03 -3.4869321977E-03 + -6.8471989980E-04 1.2833315901E-03 -3.0263533356E-03 + 2.1753603157E-03 -3.6049817619E-03 8.2841905395E-03 + 1.7925011200E-02 -3.7993177525E-04 -1.1517398788E-04 + -5.1596228052E-03 2.2876243000E-03 -5.7030837105E-04 + 7.6200656284E-03 2.3710696701E-03 -1.1328387980E-03 + -2.3428583990E-04 -3.2154093970E-03 3.8198167940E-04 + 1.0484968382E-02 7.2791522958E-03 -1.1734214159E-02 + -6.6354081056E-03 3.6136540888E-03 -2.9238584884E-03 + 8.5553570738E-04 1.5103274100E-03 1.5699340102E-03 + -1.4415191106E-03 -6.9964989769E-05 2.6295981241E-04 + 5.0067229689E-04 -1.2843324358E-03 -2.5088341662E-03 + -1.8890051182E-03 1.2515363265E-03 2.9096680370E-04 + -8.8412654209E-04 -9.7329824951E-04 1.9053459114E-03 + -2.8164323087E-03 7.9169313646E-04 -3.7593201636E-04 + 1.5331775573E-03 1.9232095608E-03 1.9938295746E-03 + -5.1076466657E-03 -3.8860817125E-04 1.2780803226E-03 + 1.2356641761E-03 -2.0733473405E-03 -2.0305005844E-03 + -6.7965117425E-05 -1.5724184962E-03 3.5286421076E-03 + 1.9841471133E-03 -1.8769033831E-04 2.0235487286E-03 + -2.3105532052E-03 6.2685169447E-04 3.3038863618E-03 + -1.0948834733E-03 -3.3761266308E-04 1.5080866454E-03 + -1.0223121385E-03 -1.7697031772E-03 -3.7585272032E-03 + 1.0465990297E-03 2.9880126525E-03 3.7999015123E-03 + 1.9191929527E-03 2.7642996246E-04 2.1220255373E-03 + 9.2375982536E-04 3.1515548656E-03 7.4775795345E-04 + -1.4797265542E-03 7.6031925405E-04 9.6768745911E-04 + -3.2794780723E-04 -5.8404431816E-04 6.1752913160E-03 + 3.8643186082E-03 1.9387885090E-03 -3.1514397203E-03 + 4.0572544329E-03 5.0598625633E-04 -1.6037741812E-03 + -1.0507426199E-03 -1.2881577748E-03 1.5286369026E-03 + -7.1129875801E-04 1.1710352579E-03 -7.9450378265E-04 + -2.1904044390E-03 1.7707175054E-04 3.1628778039E-03 + 1.9818294581E-03 -4.9774139448E-03 4.8215553904E-04 + 1.8010862966E-03 -8.9573241519E-04 6.5209320778E-04 + -8.1846663753E-04 4.8974642985E-04 1.6072139978E-04 +:F: + -5.8139999673E-02 -5.0599760995E-01 -1.2576944529E-02 + 5.1136374277E-02 7.2208653249E-01 -3.4887090846E-01 + 6.0301057470E-02 2.9660341577E-01 -2.4115624571E-01 + 1.5632005613E-01 -6.7712405639E-02 -2.1660303767E-01 + -5.8144525659E-02 -1.3734670912E-01 4.0545763215E-02 + -2.1347001979E-01 -2.1346255579E-01 4.3352531739E-02 + 7.5985336097E-02 3.5425712568E-02 -1.3906526858E-01 + 2.8139315635E-01 6.1148127377E-02 -3.1609228092E-01 + 1.8316601635E-01 4.4506608266E-01 -3.7500598823E-01 + 1.0281541258E-01 -6.1296592132E-02 9.7940463503E-03 + -2.1917046331E-02 -3.5625508186E-02 -1.0482600112E-01 + 1.3251198656E-01 4.2466392028E-01 -5.5973899015E-01 + 3.2596693570E-01 9.7959129599E-02 -1.1282726177E-01 + -2.3805606458E-01 -2.4583583405E-01 6.7943184786E-02 + 3.0702786499E-01 1.8536600758E-01 -5.9646748093E-02 + -1.6388297884E-02 7.6491525359E-02 -3.8272161475E-01 + 3.1009743247E-03 9.0957796478E-02 -3.0125676341E-02 + 3.2324904361E-02 -1.9185410557E-01 -1.9080879684E-02 + 1.2442261038E-01 1.5300518972E-01 -3.4606333831E-01 + -5.0604594572E-02 -4.8643686370E-02 -1.8025064444E-02 + -3.8413695555E-01 3.2855127252E-01 -4.3880440599E-01 + 5.6821995835E-02 -3.1277037478E-02 -4.1036942820E-02 + -2.7712703863E-02 8.6929435152E-02 -8.1999110280E-02 + 1.8132521905E-01 -2.0812506399E-01 -1.0290791464E-01 + 1.4838755682E-01 -2.1977884269E-01 1.3326906533E-01 + -1.2323401254E-01 2.7475097596E-01 2.4195234946E-01 + -1.1382272836E-02 1.7083398714E-01 -1.3986830048E-01 + 1.3445050585E-01 2.0746847273E-01 -7.0663125045E-02 + -3.1671235403E-01 -1.5440837293E-01 -1.1472207252E-01 + 2.9714579163E-01 -3.9522354676E-01 -4.5388323127E-01 + 3.1555831133E-01 -2.1641497454E-01 -6.4836729818E-01 + 7.0922406910E-02 -2.0882930788E-02 8.6541681486E-02 + -7.6483202664E-02 -1.3321219782E-01 -1.1681964392E-01 + -3.8796185276E-02 2.5149483240E-01 9.0398770894E-02 + -6.3569887530E-02 -9.7517598533E-02 -3.8178084079E-01 + 1.4842681232E-01 -4.6491965050E-02 -2.2380655231E-01 + -4.4176599086E-03 -1.0302014708E-01 -2.6801660204E-01 + 2.0937577597E-01 -2.4822334344E-01 -5.3482640715E-01 + -2.8962385205E-02 1.5930703271E-01 1.0667694517E-01 + 3.8754615917E-02 -6.6932265251E-02 1.0048476847E-01 + -9.8817102738E-02 -4.8069842133E-01 -2.7180157593E-01 + 6.3175537811E-02 8.1719978238E-02 2.1157861370E-02 + -9.0241762595E-02 7.9001415038E-02 -1.3455587343E-01 + 1.3042017959E-01 -1.5750735944E-01 -1.6168617802E-01 + 5.0683265159E-02 4.6645294908E-02 -9.1563034696E-02 + -9.2703540835E-02 2.0266590573E-01 -7.5747063258E-02 + -1.4621389206E-01 -3.2840132432E-01 -1.0765784480E-01 + -7.9686035099E-02 -5.6605030195E-01 -1.4520654450E-01 + -3.2526431252E-02 -6.9269229023E-03 1.3593062168E-01 + -4.5018543686E-02 -3.4902223932E-01 -1.7048580485E-01 + -1.7518640769E-04 -6.3136387691E-02 -2.2581571091E-03 + -1.0570627535E-01 -1.3811432486E-01 -4.6001729499E-02 + 4.3045589327E-02 -1.7000581945E-01 6.1165273282E-02 + -3.1709281464E-02 2.2398354767E-03 -1.8914086368E-01 + -3.0652144157E-02 -1.2555042502E-02 -2.4777266034E-02 + 2.4839095755E-01 -2.8554606541E-01 2.8237111686E-01 + -5.9422294508E-01 1.2993267664E-01 7.5152286086E-01 + -2.0189193186E-01 7.6665750846E-01 8.1864541471E-01 + -5.6975626593E-02 -3.3096065394E-02 4.2459564703E-02 + 4.8320854080E-02 6.5031707244E-03 2.7267250165E-01 + -5.8620795975E-02 -4.9801283777E-01 2.7053742790E-02 + 2.8757662329E-02 -2.1423028541E-01 7.1126646930E-01 + -3.7117555730E-01 -1.5207668981E-01 6.8117000462E-01 + -1.2128397684E-02 1.9528724530E-01 1.0175566903E-01 + -2.7172035852E-01 2.1073013461E-01 5.6551796107E-01 + -1.5077555297E-01 -4.3977741935E-01 2.5328363696E-01 + -1.4771671409E-01 -3.2144974538E-01 1.6185421842E-01 + 8.8148373423E-02 6.3156861665E-01 3.1713358254E-01 + -7.9541692601E-02 -1.9359018187E-01 -2.9658038672E-02 + 7.7394614433E-02 1.4922245859E-01 5.0761494483E-01 + -2.8470425673E-01 2.1606895622E-01 -2.6372860562E-01 + -6.9669817796E-02 5.0868093391E-02 -6.6991696745E-02 + -4.5023725316E-02 -1.3683748652E-01 3.4149168111E-01 + -3.3500178221E-03 2.7662796560E-01 2.7648073393E-01 + 4.6798363546E-01 3.0850445711E-01 4.8721904489E-01 + -3.1678768820E-02 -3.4080929411E-02 -6.5702094981E-02 + 1.3087236093E-01 3.0318478330E-01 2.5614017215E-01 + -3.8599440288E-02 1.0053012566E-01 9.6357413821E-02 + -8.9490382112E-02 2.7720354181E-01 2.0077994742E-01 + -2.7052131160E-02 -3.6532224417E-02 3.6218026427E-03 + 2.0508176898E-01 -3.6340244299E-02 4.5126572045E-01 +:STRIO: + -2.9217764990E+02 3.2022594207E+00 3.2012654026E+00 + 3.2022594207E+00 -1.2057040823E+02 1.9822734755E-02 + 3.2012654026E+00 1.9822734755E-02 -2.3529037648E+02 +:STRESS: + -1.8910252771E+02 -2.8790765136E+00 2.8108329377E+01 + -2.8790765136E+00 -3.7158117497E+02 -4.2953860316E+01 + 2.8108329377E+01 -4.2953860316E+01 -3.2555395962E+02 +:PRESIO: 2.1601281154E+02 +:PRES: 2.9541255410E+02 +:PRESIG: 2.1871297168E+02 +:MIND: +H - H: 1.2752224061E+00 +O - O: 3.4072273537E+00 +H - O: 1.1237638321E+00 +:MDSTEP: 24 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49935.7707760598 +:TEN: -2.4692811253E+01 +:KEN: 2.3427729826E-01 +:KENIG: 2.3720576449E-01 +:FEN: -2.4927088552E+01 +:UEN: -2.4707900547E+01 +:TSEN: -2.1918800489E-01 +:TENX: -2.4693121571E+01 +:R: + 1.1804424870E+01 2.3750949884E+00 1.1818143733E+01 + 3.9455829802E+00 1.3471004185E+00 1.1855516224E+01 + 9.0451128707E+00 7.0227575249E-01 1.0367851540E+01 + 1.1312496117E+01 4.9418288214E+00 1.0087783287E+01 + 4.4271878399E+00 6.0087991458E+00 1.0946281752E+01 + 7.3483110994E+00 5.7357036436E+00 1.0936597201E+01 + 1.0252892388E+01 8.4290457218E+00 1.1347700717E+01 + 4.0464047472E+00 9.4584857128E+00 1.1616356338E+01 + 8.7118085134E+00 8.7846911634E+00 1.1130469106E+01 + 1.1018090844E+01 1.1724621018E+00 1.8001522875E+00 + 3.8706920537E+00 1.3729163886E+00 2.3668016301E+00 + 8.0805010230E+00 8.4017645793E-01 3.5462711533E+00 + 9.7313235713E-01 5.1722574318E+00 3.6451495080E+00 + 5.3004551555E+00 5.8557419047E+00 2.8521822397E+00 + 6.4577615125E+00 6.3174228764E+00 2.3508891669E+00 + 1.1926766001E+01 8.0611933419E+00 2.7179895485E+00 + 3.1616158219E+00 1.0395548134E+01 2.9354927625E+00 + 7.6052789344E+00 9.3182459877E+00 2.2264652779E+00 + 6.0793733887E-01 3.8914096865E-01 7.2642730416E+00 + 4.9205836851E+00 1.8815885776E+00 6.2193890810E+00 + 7.5669416642E+00 4.9061869905E-01 7.0361120938E+00 + 9.5783076500E-01 4.9522746606E+00 6.4476471153E+00 + 4.0067975418E+00 5.4521637567E+00 6.2322227983E+00 + 7.9245056481E+00 5.3957824422E+00 6.7519630316E+00 + 1.1606816411E+01 9.7331859759E+00 7.0811078267E+00 + 4.1242784468E+00 8.7149067916E+00 6.1254852825E+00 + 7.3021068011E+00 9.2755630005E+00 6.9277230703E+00 + 6.4134945444E-01 9.8814874419E+00 2.6268502895E-01 + 3.1287507061E+00 1.0449199934E+01 1.1856156854E+01 + 8.8368151100E+00 1.1326535846E+01 1.0962339770E+01 + 2.3557722810E-01 3.3988862881E+00 1.1271455864E+01 + 3.4901312062E+00 2.9542063547E+00 1.0197285853E+01 + 8.1151805662E+00 2.8875400497E+00 1.0603219122E+01 + 1.0812411467E+01 5.9732642015E+00 1.0766397734E+01 + 3.1331291606E+00 7.3838632280E+00 1.0775992320E+01 + 8.3547827214E+00 6.5555388676E+00 1.0476041569E+01 + 2.7245463892E-01 1.0984044111E+01 2.8018465426E+00 + 4.8719205223E+00 1.1574818126E+01 3.1719597505E+00 + 7.4746697165E+00 1.0960820731E+01 2.0943332645E+00 + 1.1163367457E+01 2.1538783579E+00 3.0628736674E+00 + 3.6986232070E+00 2.7016010825E+00 3.3513213880E+00 + 7.9493408601E+00 2.4099860649E+00 2.6743752630E+00 + 2.2025993571E-01 6.2309992766E+00 3.4566133398E+00 + 4.8799783020E+00 7.1251097529E+00 3.4423677214E+00 + 8.8585664501E+00 6.1061223356E+00 4.1563475122E+00 + 1.1181846769E+01 1.1115683819E+01 6.8871867596E+00 + 4.0060845032E+00 1.0849698165E+01 6.9195231989E+00 + 8.2154076371E+00 1.0650723955E+01 8.0231908782E+00 + 1.7021844465E+00 2.5316832390E+00 7.1254642188E+00 + 3.6019743251E+00 2.9209300055E+00 7.1830212836E+00 + 8.6832572199E+00 2.8198349860E+00 7.0749444496E+00 + 7.1025952128E-02 6.2319794515E+00 7.2136609122E+00 + 4.9754640370E+00 7.3163378587E+00 6.0278610896E+00 + 7.3903840550E+00 6.8548211615E+00 6.9533688978E+00 + 8.5018068611E-02 1.4194137816E-01 3.7569842278E-01 + 3.8493473689E+00 2.7965821759E-02 2.1674963513E-01 + 8.1223141551E+00 1.1804872380E+01 1.1859479276E+01 + 1.1848074243E+01 4.0067206529E+00 1.2640760651E-01 + 3.9193858351E+00 3.9050316088E+00 4.0091168940E-01 + 7.7304403056E+00 4.0792687414E+00 1.6396620817E-01 + 1.3662421680E-01 8.2189538514E+00 3.9960697445E-01 + 3.5067573324E+00 7.9733758283E+00 2.9427683679E-01 + 8.1419642039E+00 7.8240618410E+00 1.1971927225E+01 + 1.1993546706E+01 1.1836981427E+01 4.5496452839E+00 + 4.2173533764E+00 1.1943641545E+01 4.3489265246E+00 + 7.7947856581E+00 1.3512894987E-01 4.4692610773E+00 + 1.1906398888E+01 3.9974103779E+00 4.3500758691E+00 + 3.8934071401E+00 3.7273225743E+00 3.8058285149E+00 + 8.1023046683E+00 4.2984065583E+00 4.5889063849E+00 + 1.7994295986E-01 8.0248548228E+00 4.3774902525E+00 + 4.1065389414E+00 8.2772101523E+00 4.2944916947E+00 + 7.8584693134E+00 8.0571397571E+00 4.3145994703E+00 + 1.1969829014E+01 1.1954453357E+01 8.7706224929E+00 + 4.3673457423E+00 1.6901759917E-01 7.8973743232E+00 + 8.3387602931E+00 4.8104623433E-02 7.9807031900E+00 + 1.1910805304E+01 3.8846211622E+00 8.3653444333E+00 + 3.9256478536E+00 4.0827448142E+00 8.1211054443E+00 + 7.7937650931E+00 4.0134485253E+00 8.5166203819E+00 + 1.9164680946E-01 7.5001289295E+00 8.2529952641E+00 + 4.1775994801E+00 7.9149691186E+00 8.2715226551E+00 + 7.9081714546E+00 8.0457227597E+00 8.2064767757E+00 +:V: + -2.6855798754E-03 4.8505899712E-03 7.1434398852E-03 + -1.2140934662E-05 4.7697975231E-03 4.6589394809E-03 + 1.1282779518E-02 -5.3482191786E-03 -9.8375321645E-03 + -5.8673420741E-03 -7.3236202021E-03 -1.2975140480E-02 + 4.8071504050E-03 4.0420228752E-03 -2.0249617167E-03 + -9.5088650514E-03 -5.1688890164E-04 -1.6140744304E-03 + -1.9167106362E-02 -9.5950348489E-03 4.1673472262E-04 + 3.0067731655E-03 -1.1275904869E-03 2.6284111912E-03 + 8.7359892431E-03 -2.3709797463E-03 -3.5884020413E-03 + -9.8661046732E-03 -4.5804187495E-03 -1.4705693381E-02 + -1.5412144390E-03 -1.5175157571E-03 -9.2962999110E-03 + 2.4879972887E-03 -9.0103044181E-05 -2.5082205545E-03 + 1.2814784416E-02 -3.6962995748E-03 4.1407229193E-03 + 1.2985892774E-02 1.6629071759E-03 -3.5662708642E-03 + -1.5436121202E-02 9.0909655635E-03 -8.9095296413E-03 + -1.1722234482E-03 -1.2547852530E-02 -8.0757189742E-03 + -9.5779788855E-03 9.3039342643E-03 -2.4881800540E-03 + -3.7489050080E-03 -2.9816911116E-03 -9.5397387775E-03 + 7.2813998187E-03 -9.0771833100E-03 -1.4874065944E-03 + 1.0097127062E-02 3.4984215141E-03 -1.0225439116E-02 + -8.7163587376E-03 -4.0664261931E-03 -8.0187809255E-03 + 1.0691686147E-02 -6.2966841369E-03 -8.2401637820E-03 + -2.4108785750E-04 1.6387154892E-04 -9.7670110635E-03 + 5.2870005999E-04 -2.7846893690E-03 -4.8404038426E-03 + -3.1618304791E-03 1.6514610870E-04 2.1418290463E-05 + 4.1754364949E-04 -5.7575323858E-03 -9.9083644038E-03 + -7.6544846096E-03 -9.5163922095E-04 -3.7426764697E-03 + 7.7075768182E-03 -6.1769545444E-03 1.1048069751E-02 + -1.1551508792E-02 -3.8170123446E-05 6.4852552866E-03 + 1.3424564604E-02 -5.1633830234E-04 -1.1023317164E-02 + 6.3796165562E-03 3.2629821966E-03 -8.4827273160E-03 + -4.9253015898E-03 4.1691530652E-03 -1.0057993221E-02 + 5.8654216666E-04 2.6320679828E-03 -6.3929179881E-03 + -1.2992089088E-02 -2.3923633369E-03 -2.6447661035E-03 + -1.0160531922E-02 8.0027990256E-03 -6.6908149429E-03 + 5.5813373255E-03 1.9408356099E-03 -9.0169883911E-03 + 2.8630742312E-03 3.2223541390E-03 -5.1174790779E-03 + 1.1788805143E-02 7.4996658398E-03 -5.2080961853E-03 + -5.5708004658E-03 5.5487848728E-03 -1.0556539680E-02 + -8.5337841556E-03 -3.0085914431E-03 5.9294752433E-04 + -4.4107508430E-03 -6.1501085628E-03 -2.1406085430E-03 + -2.6193245499E-04 -2.9378631477E-04 -5.2073145608E-03 + 1.0290760766E-03 -9.4990885657E-04 2.0826110346E-03 + 9.7069021105E-03 5.3457633335E-03 1.7526647731E-03 + 1.0450433052E-02 -4.6660123845E-03 1.0342851307E-02 + -9.4130218427E-03 7.3930636646E-03 -3.5431330381E-03 + -8.4893299253E-04 9.0374094708E-04 -3.1284113109E-03 + 2.0702769209E-03 -4.2139482776E-03 8.0849740995E-03 + 1.7779093765E-02 -3.8858611337E-04 4.4580442570E-05 + -5.1733667192E-03 1.8818740804E-03 -7.6035569236E-04 + 7.5746858730E-03 2.2893139819E-03 -1.1235380236E-03 + -3.4768602601E-04 -3.3599142337E-03 3.2100640696E-04 + 1.0484678406E-02 7.0415382963E-03 -1.1585249763E-02 + -6.6355184330E-03 3.5932378813E-03 -3.1211957520E-03 + 8.4764666599E-04 1.4987833456E-03 1.5563956149E-03 + -1.3979771820E-03 -1.1077387135E-04 2.9962221146E-04 + 4.1456546947E-04 -1.2593237954E-03 -2.3910815002E-03 + -1.9083547527E-03 1.3532585203E-03 4.0470071427E-04 + -8.8733614098E-04 -9.7289550514E-04 1.9009315469E-03 + -2.7940152431E-03 7.8767289868E-04 -3.3553870507E-04 + 1.5139644781E-03 1.8421399497E-03 1.9842804243E-03 + -5.0761824156E-03 -4.1763371945E-04 1.3711196882E-03 + 1.1738738776E-03 -2.0839248707E-03 -1.9228183821E-03 + -6.9044535808E-05 -1.5368115266E-03 3.5230858159E-03 + 1.9347212251E-03 -1.5816967520E-04 2.0903015110E-03 + -2.3197739418E-03 5.6217869954E-04 3.3203026806E-03 + -1.1103721212E-03 -3.8091460814E-04 1.5216470933E-03 + -1.0037100444E-03 -1.6707157649E-03 -3.6936564399E-03 + 1.0292609080E-03 2.9431207781E-03 3.7745343481E-03 + 1.9195990895E-03 2.9660503508E-04 2.1802696224E-03 + 8.7702202121E-04 3.1650202919E-03 7.0269641600E-04 + -1.4818265864E-03 7.6210855130E-04 9.5262524747E-04 + -3.3277755423E-04 -6.0027503097E-04 6.1872802456E-03 + 3.8425189226E-03 1.9676702117E-03 -3.0949855530E-03 + 4.1021216385E-03 5.4810615609E-04 -1.5285428575E-03 + -1.0480553064E-03 -1.2868759568E-03 1.5089049991E-03 + -6.8806227454E-04 1.2084995759E-03 -7.5504913249E-04 + -2.1838489923E-03 1.9047231588E-04 3.1579455941E-03 + 1.9583221737E-03 -4.9105072353E-03 5.0822513136E-04 + 1.7880039614E-03 -8.9580057077E-04 6.4781772502E-04 + -7.8488070411E-04 4.8207633403E-04 2.2318545615E-04 +:F: + -5.8299653131E-02 -5.1332623182E-01 -8.9176030752E-03 + 4.9838005398E-02 7.2539249110E-01 -3.4736718620E-01 + 6.0540743958E-02 2.8914483284E-01 -2.2794230276E-01 + 1.4869327065E-01 -3.9957590587E-02 -1.8130945372E-01 + -6.5626251768E-02 -1.1569479006E-01 4.1579541322E-02 + -2.0992025237E-01 -2.0144788951E-01 4.0574871651E-02 + 1.5278652165E-01 2.1487139348E-02 -1.2944010524E-01 + 2.7991228328E-01 7.0518505698E-02 -3.2513855042E-01 + 1.7224924307E-01 4.4331156656E-01 -3.7251526248E-01 + 8.6197672617E-02 -2.5809647202E-02 4.5822724162E-02 + -2.0999503639E-02 -2.7892979446E-02 -8.5650294094E-02 + 1.3829181366E-01 4.1252194712E-01 -5.6143591292E-01 + 3.2910392075E-01 1.0401702577E-01 -1.1208528069E-01 + -2.5230892815E-01 -2.5616924741E-01 9.0426020746E-02 + 3.2107782270E-01 2.1080031282E-01 -1.0281844264E-01 + -1.4275284841E-02 5.0331356435E-02 -3.5108103878E-01 + 3.1435315404E-03 9.8677641466E-02 -2.5936719292E-02 + 2.6114258930E-02 -1.8329700987E-01 -1.7077548515E-02 + 1.2511740673E-01 1.3008062910E-01 -3.2749931133E-01 + -5.5123291994E-02 -4.6564968897E-02 -1.1013752490E-02 + -4.0159093659E-01 3.0158192514E-01 -4.1422790055E-01 + 5.7149400951E-02 -1.3630008745E-02 -2.5516815953E-02 + -2.7836305238E-02 9.0349172473E-02 -7.6911428356E-02 + 1.8153991339E-01 -1.9281124775E-01 -9.4876268126E-02 + 1.4975905007E-01 -2.0360395767E-01 1.3311993222E-01 + -1.2972356260E-01 2.7591434804E-01 2.8598667663E-01 + -1.2788454820E-02 1.6881222659E-01 -1.2892786024E-01 + 1.5796994224E-01 2.3537748385E-01 -5.0612112018E-02 + -3.3062222543E-01 -1.7230665417E-01 -1.1444040284E-01 + 3.0271562655E-01 -3.7887274989E-01 -4.3995765189E-01 + 3.3148097995E-01 -2.0274526953E-01 -6.5316562517E-01 + 6.6048796322E-02 -2.9391567469E-02 1.0475005966E-01 + -7.9376505877E-02 -1.3722362418E-01 -1.0844332919E-01 + -3.5044039894E-02 2.3587885554E-01 8.6564844857E-02 + -5.4672967397E-02 -9.5230816552E-02 -3.7663358437E-01 + 1.3971505943E-01 -6.0919086301E-02 -2.1561278353E-01 + -1.4643243278E-03 -9.9410210590E-02 -2.5956721736E-01 + 2.1324173273E-01 -2.2493367192E-01 -5.2117944134E-01 + -3.6803599440E-02 1.4610957803E-01 1.2407428444E-01 + 3.5773431021E-02 -8.3413506570E-02 8.8669946115E-02 + -1.0250073518E-01 -4.8169079302E-01 -2.6439082424E-01 + 6.5818973157E-02 8.1238634100E-02 2.1038239213E-02 + -8.6650839128E-02 6.6685075914E-02 -1.3265573569E-01 + 1.3186462395E-01 -1.5561831866E-01 -1.5833211720E-01 + 5.4975826196E-02 7.0047408440E-02 -8.1306911503E-02 + -8.4005596722E-02 1.9707631037E-01 -5.8240988794E-02 + -1.5291711102E-01 -3.3520579418E-01 -1.0352883924E-01 + -8.6332870437E-02 -5.5360311760E-01 -1.2909783478E-01 + -5.3147665717E-02 -1.2179733819E-02 1.4748486628E-01 + -2.9607615336E-02 -3.5141620903E-01 -1.7354595511E-01 + -6.5890050896E-03 -5.9431954398E-02 7.8133085228E-03 + -9.8545207073E-02 -1.5051093788E-01 -5.8887362406E-02 + 5.8343017573E-02 -1.8245568224E-01 9.0105035722E-02 + -3.2977807301E-02 -3.4809864512E-03 -1.9074937023E-01 + -1.4912058463E-02 -3.4167757829E-02 -4.5559977775E-02 + 2.5636024290E-01 -2.9723272075E-01 2.5664226604E-01 + -5.8538901470E-01 1.2473940196E-01 7.2078241463E-01 + -2.1771535353E-01 7.6916661382E-01 8.1296259867E-01 + -5.6694656080E-02 -3.6350221720E-02 4.2188693230E-02 + 5.1397528958E-02 -2.2593342031E-03 2.6980074920E-01 + -9.4841503787E-02 -5.0050259870E-01 -8.2226049060E-03 + 2.2067727625E-02 -2.2643530059E-01 7.0375958643E-01 + -4.0765263019E-01 -1.5765238904E-01 6.8558534996E-01 + -8.3908711788E-03 1.8709140929E-01 9.2064407880E-02 + -2.7438485292E-01 1.9244680518E-01 5.3515174970E-01 + -1.5807088882E-01 -4.2684003938E-01 2.3405945271E-01 + -1.5595316441E-01 -3.1726569812E-01 1.4643662701E-01 + 9.6111377548E-02 6.3230519613E-01 3.1049789753E-01 + -8.4959880882E-02 -2.1086193582E-01 -3.5869579648E-02 + 7.6524706938E-02 1.5756294825E-01 4.8027400192E-01 + -3.0523732062E-01 2.1776306491E-01 -3.1608501258E-01 + -7.4285842706E-02 3.3148646127E-02 -7.1402020605E-02 + -4.8628606550E-02 -1.3789152696E-01 3.0490092237E-01 + -6.7303891143E-03 2.8168563726E-01 2.7894084378E-01 + 4.8005619264E-01 3.2648648040E-01 4.5335676044E-01 + -1.1423873872E-02 -4.7236980779E-02 -9.5451261476E-02 + 1.4296830128E-01 3.1728325764E-01 2.4073635911E-01 + -3.7764324684E-02 1.0273634388E-01 7.8053182238E-02 + -9.0089092457E-02 2.8512781039E-01 2.0528624809E-01 + -1.8986291667E-02 -3.3587959343E-02 -1.3767202584E-02 + 2.0691221077E-01 -3.4367365366E-02 4.4490432186E-01 +:STRIO: + -2.9165973090E+02 3.4430807270E+00 4.9466179096E+00 + 3.4430807270E+00 -1.1814075015E+02 4.3985494722E-01 + 4.9466179096E+00 4.3985494722E-01 -2.3629142923E+02 +:STRESS: + -1.9914706762E+02 -4.8101115380E+00 2.9384711484E+01 + -4.8101115380E+00 -3.6768444644E+02 -4.2434084652E+01 + 2.9384711484E+01 -4.2434084652E+01 -3.2828125921E+02 +:PRESIO: 2.1536397009E+02 +:PRES: 2.9837092442E+02 +:PRESIG: 2.1805601972E+02 +:MIND: +H - H: 1.3127440968E+00 +O - O: 3.3807100171E+00 +H - O: 1.1386931491E+00 +:MDSTEP: 25 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49865.0845264299 +:TEN: -2.4695211984E+01 +:KEN: 2.3394566858E-01 +:KENIG: 2.3686998944E-01 +:FEN: -2.4929157652E+01 +:UEN: -2.4709969648E+01 +:TSEN: -2.1918800489E-01 +:TENX: -2.4693057980E+01 +:R: + 1.1793217234E+01 2.3938979057E+00 1.1847573502E+01 + 3.9456489265E+00 1.3684534244E+00 1.1873915294E+01 + 9.0917697167E+00 6.8089944823E-01 1.0326763434E+01 + 1.1288652698E+01 4.9115424569E+00 1.0033868187E+01 + 4.4468537096E+00 6.0251940589E+00 1.0938030145E+01 + 7.3086199488E+00 5.7331037673E+00 1.0930037237E+01 + 1.0174227064E+01 8.3895379271E+00 1.1349117527E+01 + 4.0594523914E+00 9.4540010886E+00 1.1626435812E+01 + 8.7482256192E+00 8.7759480650E+00 1.1114808022E+01 + 1.0977616116E+01 1.1535181659E+00 1.7396312330E+00 + 3.8642891543E+00 1.3665951477E+00 2.3282760737E+00 + 8.0910802625E+00 8.4076515050E-01 3.5346236513E+00 + 1.0267303499E+00 5.1572606645E+00 3.6619597367E+00 + 5.3534053180E+00 5.8620013883E+00 2.8376899129E+00 + 6.3948697649E+00 6.3553931856E+00 2.3139182030E+00 + 1.1921900006E+01 8.0095789922E+00 2.6838783243E+00 + 3.1221356489E+00 1.0434135487E+01 2.9251742811E+00 + 7.5898839664E+00 9.3055266267E+00 2.1870956933E+00 + 6.3824785320E-01 3.5202089607E-01 7.2573785855E+00 + 4.9620831844E+00 1.8959032680E+00 6.1772066479E+00 + 7.5300716865E+00 4.7455583831E-01 7.0020886331E+00 + 1.0020427949E+00 4.9262833623E+00 6.4136156941E+00 + 4.0057388096E+00 5.4530496479E+00 6.1917769637E+00 + 7.9271078820E+00 5.3838531227E+00 6.7317864898E+00 + 1.1594129586E+01 9.7333929324E+00 7.0815059715E+00 + 4.1256979320E+00 8.6918122020E+00 6.0853013472E+00 + 7.2705196070E+00 9.2720325603E+00 6.9119929133E+00 + 6.7349345031E-01 9.8565693335E+00 3.0811551498E-01 + 3.0803573328E+00 1.0448641517E+01 1.1882627492E+01 + 8.8928656462E+00 1.1323525275E+01 1.0915869509E+01 + 2.6265024770E-01 3.4118668073E+00 1.1234963536E+01 + 3.4699792138E+00 2.9713262668E+00 1.0156063201E+01 + 8.1174139729E+00 2.8980719800E+00 1.0576610395E+01 + 1.0758766931E+01 5.9639501351E+00 1.0755695542E+01 + 3.0911127040E+00 7.4166350111E+00 1.0747531217E+01 + 8.3781183015E+00 6.5633986307E+00 1.0438365047E+01 + 2.8425493325E-01 1.0997097648E+01 2.7801443667E+00 + 4.9210189976E+00 1.1605213734E+01 3.1492750696E+00 + 7.4516171081E+00 1.0984036989E+01 2.0511002143E+00 + 1.1128268172E+01 2.1412805774E+00 3.0655246176E+00 + 3.6802002653E+00 2.6751246438E+00 3.3418808398E+00 + 7.9484141781E+00 2.4089639477E+00 2.6529558410E+00 + 2.2430086212E-01 6.2272382646E+00 3.4648906355E+00 + 4.9203042293E+00 7.1467867214E+00 3.4492249724E+00 + 8.9017787978E+00 6.0870486313E+00 4.1987991244E+00 + 1.1142843827E+01 1.1146622182E+01 6.8724437947E+00 + 4.0022286540E+00 1.0852643845E+01 6.9063846131E+00 + 8.2237419011E+00 1.0632062417E+01 8.0562226205E+00 + 1.7753592739E+00 2.5300528517E+00 7.1259912900E+00 + 3.5805769806E+00 2.9278705405E+00 7.1794826007E+00 + 8.7144703228E+00 2.8291348953E+00 7.0703305834E+00 + 6.9363165533E-02 6.2177770870E+00 7.2148472743E+00 + 5.0188254066E+00 7.3449435965E+00 5.9803078732E+00 + 7.3629507990E+00 6.8696270348E+00 6.9400570501E+00 + 8.8508323727E-02 1.4811045665E-01 3.8210168353E-01 + 3.8436589914E+00 2.7422039332E-02 2.1806009640E-01 + 8.1238517772E+00 1.1799717068E+01 1.1849832668E+01 + 1.1840142806E+01 4.0125251523E+00 1.2831428384E-01 + 3.9157109695E+00 3.9010099655E+00 4.0876109211E-01 + 7.7189363748E+00 4.0825154477E+00 1.6266192342E-01 + 1.4283810536E-01 8.2264018602E+00 4.0778523188E-01 + 3.4858360323E+00 7.9715876874E+00 3.0013580846E-01 + 8.1466843329E+00 7.8154241734E+00 1.1964200831E+01 + 1.1993259595E+01 1.1830700376E+01 4.5641970162E+00 + 4.2252493272E+00 1.1943045841E+01 4.3577010908E+00 + 7.7851755241E+00 1.3732159836E-01 4.4830183934E+00 + 1.1901775421E+01 3.9957470064E+00 4.3563921269E+00 + 3.8892972686E+00 3.7206199213E+00 3.7906915178E+00 + 8.1065231468E+00 4.3104784880E+00 4.6044572880E+00 + 1.8787938459E-01 8.0261238143E+00 4.3866196542E+00 + 4.1100652365E+00 8.2903225050E+00 4.2972961127E+00 + 7.8523383657E+00 8.0602914431E+00 4.3185059726E+00 + 1.1968442811E+01 1.1951938178E+01 8.7962203610E+00 + 4.3831854659E+00 1.7721232181E-01 7.8846962424E+00 + 8.3558129217E+00 5.0459983452E-02 7.9745342456E+00 + 1.1906481100E+01 3.8793018701E+00 8.3715372843E+00 + 3.9228530442E+00 4.0878201061E+00 8.1180631123E+00 + 7.7847505925E+00 4.0142638950E+00 8.5296626316E+00 + 1.9969406050E-01 7.4799677428E+00 8.2551506928E+00 + 4.1849653874E+00 7.9112661268E+00 8.2741894034E+00 + 7.9049962242E+00 8.0477001639E+00 8.2075272701E+00 +:V: + -2.7368906943E-03 4.2473891464E-03 7.0991593698E-03 + 4.2855442076E-05 5.5593472026E-03 4.2466042127E-03 + 1.1292754325E-02 -5.0012565889E-03 -1.0034501480E-02 + -5.6763941497E-03 -7.3141702715E-03 -1.3090093941E-02 + 4.7051808626E-03 3.9034826334E-03 -1.9673326810E-03 + -9.6930301957E-03 -7.3355340779E-04 -1.5622296082E-03 + -1.8853579495E-02 -9.5288957160E-03 2.7373501493E-04 + 3.3035319358E-03 -1.0385553275E-03 2.2452718532E-03 + 8.8776003586E-03 -1.8614391061E-03 -3.9873757257E-03 + -9.7297848296E-03 -4.5672083922E-03 -1.4559942879E-02 + -1.5563410529E-03 -1.5364647501E-03 -9.3335117670E-03 + 2.6334646283E-03 3.6613144783E-04 -3.1254375233E-03 + 1.3118406829E-02 -3.5581396850E-03 3.9945577296E-03 + 1.2633356081E-02 1.3603322973E-03 -3.4339600773E-03 + -1.4993991404E-02 9.2952311826E-03 -9.0052544980E-03 + -1.1809140647E-03 -1.2440635605E-02 -8.4088416917E-03 + -9.5259709627E-03 9.3706051024E-03 -2.5026835695E-03 + -3.7039248508E-03 -3.1670648405E-03 -9.5092139370E-03 + 7.3836344587E-03 -8.8979637604E-03 -1.8359823632E-03 + 9.9819266167E-03 3.4281991956E-03 -1.0181959626E-02 + -9.1311427502E-03 -3.7214645888E-03 -8.4268789610E-03 + 1.0701814786E-02 -6.2704403102E-03 -8.2186406415E-03 + -2.7163541752E-04 2.6561650934E-04 -9.8004584911E-03 + 7.2944067630E-04 -2.9778126370E-03 -4.9165842340E-03 + -2.9772853337E-03 -5.4744401838E-05 1.6996795827E-04 + 2.6643802810E-04 -5.4188874780E-03 -9.5124799042E-03 + -7.6302696062E-03 -7.5935524092E-04 -3.8620041806E-03 + 7.8588900241E-03 -5.8669162962E-03 1.0947063880E-02 + -1.1869796907E-02 -2.4074005685E-04 6.3241968312E-03 + 1.3696363385E-02 -9.3013974620E-04 -1.1451518033E-02 + 6.7262760542E-03 3.0258533712E-03 -9.1725790482E-03 + -4.8294149610E-03 4.1098815732E-03 -9.8795743247E-03 + 4.9284433777E-04 2.4628180741E-03 -6.4768499732E-03 + -1.2962347240E-02 -2.1242350944E-03 -2.5366964968E-03 + -1.0164589527E-02 7.8573596125E-03 -7.0749822508E-03 + 5.7032420638E-03 1.8547579297E-03 -9.2076046115E-03 + 2.8484499664E-03 3.0959628953E-03 -5.3772124525E-03 + 1.1969154138E-02 7.2221686924E-03 -5.7570011930E-03 + -5.5882878601E-03 5.6768024706E-03 -1.0353915882E-02 + -8.4517801764E-03 -3.0951696092E-03 6.8259606221E-04 + -4.5051747467E-03 -6.6594805435E-03 -2.4222837944E-03 + -1.8546163123E-04 -2.0090499483E-04 -5.1576013122E-03 + 9.2867173883E-04 -8.7689713615E-04 1.9247217840E-03 + 9.8058265098E-03 5.1456779634E-03 1.5683052432E-03 + 1.0461977256E-02 -4.5515003259E-03 1.0205249116E-02 + -9.4524195670E-03 7.5725144259E-03 -3.5801675203E-03 + -1.0198698412E-03 5.2002161237E-04 -3.2260552877E-03 + 1.9600360365E-03 -4.8049225149E-03 7.9081907652E-03 + 1.7616267348E-02 -4.0424405110E-04 2.1545560923E-04 + -5.1706250574E-03 1.4784535794E-03 -9.5203970618E-04 + 7.5249094764E-03 2.2131966756E-03 -1.1035146222E-03 + -4.5258725746E-04 -3.5177034407E-03 2.4568579021E-04 + 1.0505540252E-02 6.7948428771E-03 -1.1409675366E-02 + -6.6389218773E-03 3.5680773399E-03 -3.3198113380E-03 + 8.4241060240E-04 1.4847447506E-03 1.5405693755E-03 + -1.3540723808E-03 -1.5305215194E-04 3.3245364289E-04 + 3.3086421988E-04 -1.2356172092E-03 -2.2795468037E-03 + -1.9303909040E-03 1.4550339917E-03 5.1685414207E-04 + -8.9076560512E-04 -9.7321164381E-04 1.8972342370E-03 + -2.7722099160E-03 7.8267689237E-04 -2.9593007070E-04 + 1.4904021378E-03 1.7618630547E-03 1.9705047349E-03 + -5.0475548767E-03 -4.4826946811E-04 1.4627656691E-03 + 1.1075762618E-03 -2.0960161155E-03 -1.8158660369E-03 + -6.9575047066E-05 -1.5030899328E-03 3.5173345753E-03 + 1.8860137511E-03 -1.3140590876E-04 2.1528229434E-03 + -2.3306563744E-03 4.9995642656E-04 3.3349591842E-03 + -1.1272049899E-03 -4.2340078918E-04 1.5333748496E-03 + -9.8446318262E-04 -1.5728514000E-03 -3.6313257675E-03 + 1.0115905106E-03 2.8971069918E-03 3.7495792399E-03 + 1.9204556672E-03 3.1772992389E-04 2.2348618380E-03 + 8.2798123301E-04 3.1797533372E-03 6.5080160058E-04 + -1.4850421948E-03 7.6171264243E-04 9.3743562754E-04 + -3.3818854936E-04 -6.1678566826E-04 6.1960690394E-03 + 3.8216170055E-03 1.9977331723E-03 -3.0396284491E-03 + 4.1494884656E-03 5.9255405644E-04 -1.4591805532E-03 + -1.0428384372E-03 -1.2880007568E-03 1.4855400734E-03 + -6.6340488163E-04 1.2481792576E-03 -7.1839111843E-04 + -2.1779166277E-03 2.0420358331E-04 3.1514761049E-03 + 1.9355503433E-03 -4.8445105193E-03 5.3494182871E-04 + 1.7767149586E-03 -8.9575081383E-04 6.4152325622E-04 + -7.5156272789E-04 4.7487758000E-04 2.8439473155E-04 +:F: + -5.7495254934E-02 -5.1645537710E-01 -4.9046204279E-03 + 4.7966056365E-02 7.2371851492E-01 -3.4434507477E-01 + 5.9905268209E-02 2.7990580302E-01 -2.1227185249E-01 + 1.3786701281E-01 -9.8717924102E-03 -1.4144121069E-01 + -7.2167558430E-02 -9.4172427991E-02 4.2592536718E-02 + -2.0450631601E-01 -1.8900201568E-01 3.7038671967E-02 + 2.3096704044E-01 8.9392710043E-03 -1.2136120608E-01 + 2.7579698931E-01 7.7735641445E-02 -3.3307408426E-01 + 1.5938078657E-01 4.4228661087E-01 -3.7046913465E-01 + 6.6710146025E-02 7.6417364859E-03 7.9829114584E-02 + -1.9958577089E-02 -1.9654709547E-02 -6.5208683402E-02 + 1.4333942642E-01 3.9892968152E-01 -5.6027393073E-01 + 3.2809011356E-01 1.0831952383E-01 -1.1045896664E-01 + -2.5715360215E-01 -2.6739513744E-01 1.1268031109E-01 + 3.2559459481E-01 2.3560938419E-01 -1.4869594709E-01 + -1.1865994344E-02 2.6354975919E-02 -3.1550353530E-01 + 2.2791570507E-03 1.0469905925E-01 -2.2530549587E-02 + 1.9847998686E-02 -1.7387606281E-01 -1.5399824373E-02 + 1.2316891831E-01 1.0638519978E-01 -3.0663592502E-01 + -5.8081345735E-02 -4.6617683200E-02 -4.6401049345E-03 + -4.1621253979E-01 2.7557207055E-01 -3.8532317434E-01 + 5.8190820488E-02 3.0465455346E-03 -1.1159305194E-02 + -2.8744214002E-02 9.2287154207E-02 -7.1529473728E-02 + 1.8066688093E-01 -1.7636600906E-01 -8.4807503510E-02 + 1.5002529367E-01 -1.8638211783E-01 1.3155015462E-01 + -1.3550200932E-01 2.7460238756E-01 3.2866076766E-01 + -1.3764727856E-02 1.6486563313E-01 -1.1758396529E-01 + 1.8157370810E-01 2.6039121724E-01 -2.8666022352E-02 + -3.4118501367E-01 -1.8869260311E-01 -1.1328144464E-01 + 3.0336992819E-01 -3.6255119908E-01 -4.2272908746E-01 + 3.4376763540E-01 -1.8973750750E-01 -6.5223713658E-01 + 5.9839784322E-02 -3.8189955761E-02 1.2136373428E-01 + -8.2103173315E-02 -1.4015083996E-01 -9.9171011147E-02 + -3.0247953402E-02 2.1971841821E-01 8.1769742525E-02 + -4.5024342668E-02 -9.0871671665E-02 -3.6822554499E-01 + 1.2811891406E-01 -7.4668096505E-02 -2.0582248738E-01 + 1.4850114857E-03 -9.6287134458E-02 -2.4943270339E-01 + 2.1514086618E-01 -2.0086115428E-01 -5.0348117536E-01 + -4.5031716299E-02 1.3231135337E-01 1.4059610151E-01 + 3.2557140877E-02 -9.8110550684E-02 7.6335241937E-02 + -1.0575309137E-01 -4.8115939468E-01 -2.5658086907E-01 + 6.7944400219E-02 8.1451782306E-02 2.0077424838E-02 + -8.2741389756E-02 5.4658348422E-02 -1.2949314515E-01 + 1.3260323507E-01 -1.5195711085E-01 -1.5394688536E-01 + 6.0688943893E-02 9.1361399848E-02 -6.9544999957E-02 + -7.1807373078E-02 1.8970048407E-01 -3.9941365491E-02 + -1.5914210193E-01 -3.3973605734E-01 -9.8787094848E-02 + -9.1095972321E-02 -5.3690884052E-01 -1.1206091328E-01 + -7.4934133455E-02 -1.9233983847E-02 1.5714394060E-01 + -1.2595121545E-02 -3.4969904076E-01 -1.7464497574E-01 + -1.3093122221E-02 -5.5250380189E-02 1.7610429577E-02 + -9.1383423476E-02 -1.6099344010E-01 -7.2290558153E-02 + 7.4222387710E-02 -1.9266982062E-01 1.1704456840E-01 + -3.3472928424E-02 -8.6115445579E-03 -1.9126892880E-01 + 2.1419774452E-03 -5.6019379834E-02 -6.5744250443E-02 + 2.6350671316E-01 -3.0870923358E-01 2.2934799683E-01 + -5.6840915560E-01 1.1949247889E-01 6.8376197826E-01 + -2.3190635278E-01 7.6806049452E-01 8.0245975875E-01 + -5.5959537113E-02 -3.8458535861E-02 4.2953115411E-02 + 5.4991249686E-02 -1.1451602946E-02 2.6611775735E-01 + -1.2894051437E-01 -5.0165589568E-01 -4.3146208075E-02 + 1.5811820580E-02 -2.3703376555E-01 6.9149946793E-01 + -4.4511350021E-01 -1.6401372166E-01 6.8800589752E-01 + -4.1037741395E-03 1.7871913024E-01 8.1306363284E-02 + -2.7460022955E-01 1.7463258414E-01 5.0019947950E-01 + -1.6355047008E-01 -4.1251320857E-01 2.1327332022E-01 + -1.6238759960E-01 -3.1114698373E-01 1.2943759896E-01 + 1.0352768083E-01 6.3098288019E-01 3.0399118721E-01 + -9.0536297347E-02 -2.2712234155E-01 -4.4177088262E-02 + 7.4371440367E-02 1.6264587864E-01 4.4944033901E-01 + -3.2493050476E-01 2.1942573156E-01 -3.6705001397E-01 + -7.8323857868E-02 1.6350447242E-02 -7.4549563694E-02 + -5.1956923154E-02 -1.3901336522E-01 2.6672059610E-01 + -1.1077706791E-02 2.8574597962E-01 2.8020470907E-01 + 4.8641553667E-01 3.4175789684E-01 4.1711105755E-01 + 9.4334983545E-03 -6.1708437351E-02 -1.2590454850E-01 + 1.5601128778E-01 3.3126978083E-01 2.2312266077E-01 + -3.6221704160E-02 1.0523286337E-01 5.8760907761E-02 + -9.0387062292E-02 2.9323443197E-01 2.0930596558E-01 + -1.1404055522E-02 -3.0472257539E-02 -2.8418775777E-02 + 2.0755257788E-01 -3.2590386118E-02 4.3690197300E-01 +:STRIO: + -2.9134054258E+02 3.6115205941E+00 6.6500743684E+00 + 3.6115205941E+00 -1.1640468600E+02 1.0058976022E+00 + 6.6500743684E+00 1.0058976022E+00 -2.3743211057E+02 +:STRESS: + -2.0879706958E+02 -6.6802461675E+00 3.0435206716E+01 + -6.6802461675E+00 -3.6440040871E+02 -4.1667293576E+01 + 3.0435206716E+01 -4.1667293576E+01 -3.3079024646E+02 +:PRESIO: 2.1505911305E+02 +:PRES: 3.0132924158E+02 +:PRESIG: 2.1774735196E+02 +:MIND: +H - H: 1.2658674748E+00 +O - O: 3.3544230205E+00 +H - O: 1.1568115476E+00 +:MDSTEP: 26 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49915.3108709149 +:TEN: -2.4697227398E+01 +:KEN: 2.3418130913E-01 +:KENIG: 2.3710857549E-01 +:FEN: -2.4931408707E+01 +:UEN: -2.4712220703E+01 +:TSEN: -2.1918800489E-01 +:TENX: -2.4693105927E+01 +:R: + 1.1781795506E+01 2.4102135684E+00 1.1876841533E+01 + 3.9459373207E+00 1.3930666282E+00 1.1890628314E+01 + 9.1384844652E+00 6.6092398933E-01 1.0284883525E+01 + 1.1265562131E+01 4.8813532526E+00 9.9795507952E+00 + 4.4660915677E+00 6.0410742123E+00 1.0930015305E+01 + 7.2681664634E+00 5.7296384226E+00 1.0923680258E+01 + 1.0097005815E+01 8.3502581947E+00 1.1349964034E+01 + 4.0737192566E+00 9.4498986521E+00 1.1634920862E+01 + 8.7852109516E+00 8.7693002735E+00 1.1097500389E+01 + 1.0937642311E+01 1.1346991683E+00 1.6797666806E+00 + 3.8578237984E+00 1.3602124760E+00 2.2896295912E+00 + 8.1022752318E+00 8.4320373331E-01 3.5204291774E+00 + 1.0815989480E+00 5.1428377556E+00 3.6781776085E+00 + 5.4049112136E+00 5.8669895057E+00 2.8237893146E+00 + 6.3337870732E+00 6.3942784009E+00 2.2764312492E+00 + 1.1917001880E+01 7.9583307497E+00 2.6484629357E+00 + 3.0828524775E+00 1.0473026871E+01 2.9147998873E+00 + 7.5746538664E+00 9.2920598257E+00 2.1478404852E+00 + 6.6898725662E-01 3.1557016030E-01 7.2490926351E+00 + 5.0031169961E+00 1.9099338702E+00 6.1352018422E+00 + 7.4914428679E+00 4.5984860767E-01 6.9664363440E+00 + 1.0463163091E+00 4.9004289378E+00 6.3796931371E+00 + 4.0045515855E+00 5.4543599470E+00 6.1511899156E+00 + 7.9305368640E+00 5.3711610694E+00 6.7113113627E+00 + 1.1582199398E+01 9.7327333342E+00 7.0825131685E+00 + 4.1264814296E+00 8.6701019415E+00 6.0468334859E+00 + 7.2390176362E+00 9.2692844428E+00 6.8957909589E+00 + 7.0632891574E-01 9.8329781665E+00 3.5319835991E-01 + 3.0306079650E+00 1.0447209429E+01 1.1908447050E+01 + 8.9500604044E+00 1.1318845195E+01 1.0867655474E+01 + 2.9119192600E-01 3.4239048749E+00 1.1195614461E+01 + 3.4502002769E+00 2.9881879844E+00 1.0115598819E+01 + 8.1192555385E+00 2.9079033060E+00 1.0549666748E+01 + 1.0705235219E+01 5.9557004423E+00 1.0745423630E+01 + 3.0490855425E+00 7.4488300354E+00 1.0717494424E+01 + 8.4019386933E+00 6.5708745156E+00 1.0399910565E+01 + 2.9600640562E-01 1.1009642382E+01 2.7573862731E+00 + 4.9708847763E+00 1.1634533001E+01 3.1243592834E+00 + 7.4284642175E+00 1.1007758093E+01 2.0087242441E+00 + 1.1093485817E+01 2.1282866455E+00 3.0685175592E+00 + 3.6613731848E+00 2.6465386683E+00 3.3312932802E+00 + 7.9478074124E+00 2.4083249272E+00 2.6317307987E+00 + 2.2793844872E-01 6.2237488502E+00 3.4725274682E+00 + 4.9610555690E+00 7.1676556317E+00 3.4553348999E+00 + 8.9450689516E+00 6.0684892807E+00 4.2407273149E+00 + 1.1103691568E+01 1.1178295448E+01 6.8575849512E+00 + 3.9976519392E+00 1.0853997847E+01 6.8928492877E+00 + 8.2316137534E+00 1.0610995536E+01 8.0885779715E+00 + 1.8478405836E+00 2.5283408382E+00 7.1272456649E+00 + 3.5592221769E+00 2.9331542658E+00 7.1751495578E+00 + 8.7454752383E+00 2.8381343040E+00 7.0658202876E+00 + 6.7283836373E-02 6.2028941132E+00 7.2156923098E+00 + 5.0623267293E+00 7.3725194859E+00 5.9335227598E+00 + 7.3354916254E+00 6.8843230050E+00 6.9259197858E+00 + 9.1983350854E-02 1.5421765557E-01 3.8843627352E-01 + 3.8381515265E+00 2.6700344529E-02 2.1949845317E-01 + 8.1250498313E+00 1.1794655958E+01 1.1840631357E+01 + 1.1832113241E+01 4.0187512736E+00 1.3068109852E-01 + 3.9120207404E+00 3.8969848277E+00 4.1659854318E-01 + 7.7075189125E+00 4.0857401289E+00 1.6151937707E-01 + 1.4894727104E-01 8.2335214190E+00 4.1589964883E-01 + 3.4650227623E+00 7.9696694132E+00 3.0637138511E-01 + 8.1511219487E+00 7.8067314041E+00 1.1956913146E+01 + 1.1992971441E+01 1.1824553467E+01 4.5787275722E+00 + 4.2329474561E+00 1.1942555045E+01 4.3667266560E+00 + 7.7755151511E+00 1.3926272693E-01 4.4968354359E+00 + 1.1897078848E+01 3.9939095839E+00 4.3627542335E+00 + 3.8852673282E+00 3.7143178069E+00 3.7758037160E+00 + 8.1106687765E+00 4.3223606346E+00 4.6199089359E+00 + 1.9582181480E-01 8.0274819011E+00 4.3959687040E+00 + 4.1133849177E+00 8.3035012263E+00 4.2998727011E+00 + 7.8461905766E+00 8.0634378065E+00 4.3223504455E+00 + 1.1967032778E+01 1.1949353604E+01 8.8218532936E+00 + 4.3989439214E+00 1.8553540575E-01 7.8722418403E+00 + 8.3730694035E+00 5.3004023127E-02 7.9686382844E+00 + 1.1902182829E+01 3.8739716181E+00 8.3776272867E+00 + 3.9201626399E+00 4.0930651031E+00 8.1151655892E+00 + 7.7757574802E+00 4.0151369367E+00 8.5426776519E+00 + 2.0765047133E-01 7.4600731859E+00 8.2574183101E+00 + 4.1922898474E+00 7.9075628048E+00 8.2768269456E+00 + 7.9019573275E+00 8.0496491779E+00 8.2088282294E+00 +:V: + -2.7887039710E-03 3.6493841716E-03 7.0654342657E-03 + 9.5199115469E-05 6.3450873350E-03 3.8437504946E-03 + 1.1310697558E-02 -4.6711470335E-03 -1.0219886797E-02 + -5.5049810369E-03 -7.2758723431E-03 -1.3168257200E-02 + 4.6007309422E-03 3.7928154642E-03 -1.9104721890E-03 + -9.8772199717E-03 -9.3570246594E-04 -1.5162285696E-03 + -1.8470142700E-02 -9.4843427056E-03 1.4002757421E-04 + 3.5954618689E-03 -9.4395793607E-04 1.8575112691E-03 + 9.0112256174E-03 -1.3564436141E-03 -4.3857950465E-03 + -9.6253431427E-03 -4.5216592858E-03 -1.4390262494E-02 + -1.5714449019E-03 -1.5470817405E-03 -9.3546133293E-03 + 2.7856326309E-03 8.0444792461E-04 -3.7393677331E-03 + 1.3427840967E-02 -3.4196768715E-03 3.8546837562E-03 + 1.2292761886E-02 1.0474163245E-03 -3.2806169518E-03 + -1.4566476545E-02 9.5333658874E-03 -9.1599499617E-03 + -1.1876589040E-03 -1.2369660363E-02 -8.7054173033E-03 + -9.4834675595E-03 9.4505435810E-03 -2.5157443983E-03 + -3.6692124595E-03 -3.3430781949E-03 -9.4848541251E-03 + 7.4878214138E-03 -8.7535483639E-03 -2.1599349872E-03 + 9.8729475287E-03 3.3599563556E-03 -1.0140213619E-02 + -9.5661361172E-03 -3.4096975502E-03 -8.8051174049E-03 + 1.0722254917E-02 -6.2314062781E-03 -8.1886592410E-03 + -3.0375097619E-04 3.6852989144E-04 -9.8356187964E-03 + 9.2828057305E-04 -3.1534304266E-03 -4.9839295813E-03 + -2.7963706609E-03 -2.5379573350E-04 3.1536460784E-04 + 1.1021060938E-04 -5.0890028691E-03 -9.0793179826E-03 + -7.6131669834E-03 -5.7394693022E-04 -3.9709588344E-03 + 8.0418208502E-03 -5.5369078044E-03 1.0880886259E-02 + -1.2205918440E-02 -4.5992613567E-04 6.1708348626E-03 + 1.3976005440E-02 -1.3243810483E-03 -1.1865892385E-02 + 7.0882506282E-03 2.8065385107E-03 -9.8618291661E-03 + -4.7455944382E-03 4.0441443385E-03 -9.6922534835E-03 + 3.9710061861E-04 2.2935689768E-03 -6.5548127527E-03 + -1.2937434408E-02 -1.8775313509E-03 -2.4369885197E-03 + -1.0165712977E-02 7.7249280399E-03 -7.4519091102E-03 + 5.8147539676E-03 1.7556002078E-03 -9.3931721297E-03 + 2.8395205031E-03 2.9758660542E-03 -5.6278338711E-03 + 1.2159394971E-02 6.9790651889E-03 -6.2859354467E-03 + -5.6196401414E-03 5.7931809235E-03 -1.0142787027E-02 + -8.3807960371E-03 -3.1992922453E-03 7.5842957620E-04 + -4.6062462407E-03 -7.1705318731E-03 -2.6956313454E-03 + -1.0741224670E-04 -1.0805300826E-04 -5.1138490208E-03 + 8.3407505411E-04 -8.1825856456E-04 1.7734033650E-03 + 9.9129649103E-03 4.9556609898E-03 1.3914598443E-03 + 1.0488962151E-02 -4.4186312764E-03 1.0090324935E-02 + -9.4837590395E-03 7.7479985190E-03 -3.5990936886E-03 + -1.1975095448E-03 1.3466624264E-04 -3.3202553476E-03 + 1.8477184217E-03 -5.3760641056E-03 7.7582067103E-03 + 1.7443806344E-02 -4.2919624162E-04 3.9551998450E-04 + -5.1522284945E-03 1.0822059137E-03 -1.1438295472E-03 + 7.4742603951E-03 2.1441808710E-03 -1.0736326841E-03 + -5.4942973408E-04 -3.6883121148E-03 1.5568580191E-04 + 1.0552722492E-02 6.5447197948E-03 -1.1215306997E-02 + -6.6477860262E-03 3.5405122046E-03 -3.5201205630E-03 + 8.4037530000E-04 1.4689163502E-03 1.5232986801E-03 + -1.3105422063E-03 -1.9685629645E-04 3.6145167477E-04 + 2.5079108679E-04 -1.2138011885E-03 -2.1760567178E-03 + -1.9557676138E-03 1.5570906124E-03 6.2703952517E-04 + -8.9477764752E-04 -9.7452862822E-04 1.8952874172E-03 + -2.7522368602E-03 7.7702821330E-04 -2.5732389739E-04 + 1.4635614132E-03 1.6833678074E-03 1.9535169021E-03 + -5.0240435001E-03 -4.8049750119E-04 1.5531152461E-03 + 1.0371850813E-03 -2.1107082281E-03 -1.7107029431E-03 + -6.9524295233E-05 -1.4719466504E-03 3.5129009450E-03 + 1.8392336315E-03 -1.0733810793E-04 2.2115745341E-03 + -2.3440315803E-03 4.4055601650E-04 3.3492170931E-03 + -1.1456510572E-03 -4.6504252045E-04 1.5438130281E-03 + -9.6510166997E-04 -1.4770686711E-03 -3.5731820570E-03 + 9.9402657963E-04 2.8514696319E-03 3.7264789898E-03 + 1.9224924278E-03 3.3950476608E-04 2.2864723435E-03 + 7.7714747452E-04 3.1972596476E-03 5.9262616296E-04 + -1.4899823104E-03 7.5965206988E-04 9.2270700039E-04 + -3.4430136360E-04 -6.3388292119E-04 6.2044472070E-03 + 3.8032635831E-03 2.0297977994E-03 -2.9869306425E-03 + 4.2004901270E-03 6.3923220214E-04 -1.3966289761E-03 + -1.0355121824E-03 -1.2923165419E-03 1.4591515049E-03 + -6.3750575665E-04 1.2906664855E-03 -6.8512541843E-04 + -2.1735384782E-03 2.1841486603E-04 3.1448307066E-03 + 1.9144507299E-03 -4.7816397702E-03 5.6250405236E-04 + 1.7679659640E-03 -8.9598906414E-04 6.3391309479E-04 + -7.1901021728E-04 4.6832935978E-04 3.4431271915E-04 +:F: + -5.5623947657E-02 -5.1531127587E-01 -8.7133144571E-04 + 4.5513023341E-02 7.1707390370E-01 -3.4013327648E-01 + 5.8310128562E-02 2.6934988096E-01 -1.9431236015E-01 + 1.2381149156E-01 2.2142804883E-02 -9.7675448997E-02 + -7.7762822123E-02 -7.2947717396E-02 4.3565717616E-02 + -1.9734124934E-01 -1.7635046546E-01 3.2889152754E-02 + 3.0735069849E-01 -2.4584288305E-03 -1.1449519727E-01 + 2.6896713186E-01 8.2676212148E-02 -3.3983564888E-01 + 1.4625098791E-01 4.4218894999E-01 -3.6903017647E-01 + 4.4814631192E-02 3.8522004551E-02 1.1089022419E-01 + -1.8811841983E-02 -1.0978957294E-02 -4.3657553549E-02 + 1.4758241571E-01 3.8390279540E-01 -5.5616628859E-01 + 3.2281622999E-01 1.1090481971E-01 -1.0794220729E-01 + -2.5244695276E-01 -2.7908139029E-01 1.3397407941E-01 + 3.2065471231E-01 2.5920001959E-01 -1.9540805436E-01 + -9.1601125844E-03 4.8998741148E-03 -2.7653570049E-01 + 5.7651810229E-04 1.0915771050E-01 -1.9834695442E-02 + 1.3626548376E-02 -1.6355837080E-01 -1.3905092332E-02 + 1.1865919547E-01 8.2633036396E-02 -2.8390334116E-01 + -5.9591750550E-02 -4.8634894242E-02 1.1357628968E-03 + -4.2767595639E-01 2.5081934605E-01 -3.5218235988E-01 + 5.9952967592E-02 1.8509164147E-02 1.7194021576E-03 + -3.0484603617E-02 9.2888614814E-02 -6.5923676909E-02 + 1.7876513993E-01 -1.5891847191E-01 -7.2606970220E-02 + 1.4918512925E-01 -1.6827109675E-01 1.2849870540E-01 + -1.4048706054E-01 2.7106203069E-01 3.6952013754E-01 + -1.4098950849E-02 1.5928803950E-01 -1.0582147988E-01 + 2.0401949250E-01 2.8207045942E-01 -5.4626775983E-03 + -3.4767452461E-01 -2.0321384670E-01 -1.1132335854E-01 + 2.9893387802E-01 -3.4615374914E-01 -4.0219452195E-01 + 3.5180084213E-01 -1.7743941539E-01 -6.4444733993E-01 + 5.2428968048E-02 -4.7395149105E-02 1.3650963163E-01 + -8.4518258635E-02 -1.4223017266E-01 -8.9059769435E-02 + -2.4456783785E-02 2.0308909699E-01 7.6290304950E-02 + -3.4638453007E-02 -8.4770791960E-02 -3.5661658094E-01 + 1.1390560207E-01 -8.7623122673E-02 -1.9476799113E-01 + 4.3878179036E-03 -9.3784135177E-02 -2.3766227200E-01 + 2.1486619255E-01 -1.7658808335E-01 -4.8180558573E-01 + -5.3461134870E-02 1.1817173746E-01 1.5602213660E-01 + 2.9190761899E-02 -1.1083668797E-01 6.3834731283E-02 + -1.0853756050E-01 -4.7919810548E-01 -2.4838048966E-01 + 6.9536496664E-02 8.2254065576E-02 1.8377723651E-02 + -7.8508781831E-02 4.2995778289E-02 -1.2508952001E-01 + 1.3298430021E-01 -1.4688410800E-01 -1.4878723520E-01 + 6.7269510551E-02 1.1031832800E-01 -5.7001762060E-02 + -5.6186938714E-02 1.8045231213E-01 -2.1094547137E-02 + -1.6478076682E-01 -3.4207525169E-01 -9.3501812588E-02 + -9.3810415735E-02 -5.1621632764E-01 -9.4429848591E-02 + -9.7381510866E-02 -2.8259997695E-02 1.6494771140E-01 + 5.8273008049E-03 -3.4417338444E-01 -1.7394144158E-01 + -1.9548027396E-02 -5.0661116368E-02 2.7136440123E-02 + -8.4417032290E-02 -1.6950182446E-01 -8.5997676176E-02 + 9.0012432967E-02 -2.0053659411E-01 1.4167981299E-01 + -3.3027148625E-02 -1.3181586812E-02 -1.9056989838E-01 + 2.0215212345E-02 -7.7626398774E-02 -8.4902595267E-02 + 2.6968227442E-01 -3.1982694557E-01 2.0076705279E-01 + -5.4348036228E-01 1.1391925654E-01 6.4089205918E-01 + -2.4400108259E-01 7.6299752829E-01 7.8656992361E-01 + -5.4822131601E-02 -3.9227883367E-02 4.4676910634E-02 + 5.9104302898E-02 -2.0897994697E-02 2.6168543125E-01 + -1.6003999178E-01 -5.0107375316E-01 -7.7407181357E-02 + 1.0203065804E-02 -2.4577227667E-01 6.7452867210E-01 + -4.8276285999E-01 -1.7090113190E-01 6.8844184498E-01 + 5.9841640120E-04 1.7031533620E-01 6.9499492446E-02 + -2.7224639948E-01 1.5763146970E-01 4.6101957287E-01 + -1.6698901895E-01 -3.9686892679E-01 1.9070033680E-01 + -1.6679435072E-01 -3.0322844588E-01 1.1119137290E-01 + 1.1042903680E-01 6.2760695615E-01 2.9756847729E-01 + -9.6362039497E-02 -2.4220162905E-01 -5.4805790246E-02 + 7.0982743091E-02 1.6446334010E-01 4.1580652772E-01 + -3.4343801072E-01 2.2104951630E-01 -4.1585956267E-01 + -8.1647031628E-02 7.5158395769E-04 -7.6767680028E-02 + -5.4984378136E-02 -1.4012113783E-01 2.2778643267E-01 + -1.6428320575E-02 2.8879394783E-01 2.8028052638E-01 + 4.8643155944E-01 3.5408256512E-01 3.7859861226E-01 + 3.0841139627E-02 -7.7477141052E-02 -1.5697905658E-01 + 1.6985226945E-01 3.4511770392E-01 2.0354271477E-01 + -3.4073178736E-02 1.0806203885E-01 3.8572218046E-02 + -9.0414942105E-02 3.0151640669E-01 2.1280138777E-01 + -4.4411891780E-03 -2.7262958359E-02 -4.0226989167E-02 + 2.0701730782E-01 -3.1157491888E-02 4.2740280268E-01 +:STRIO: + -2.9150017050E+02 3.7154747124E+00 8.3003076927E+00 + 3.7154747124E+00 -1.1543769139E+02 1.7224106285E+00 + 8.3003076927E+00 1.7224106285E+00 -2.3888932874E+02 +:STRESS: + -2.1790595751E+02 -8.4451345753E+00 3.1262028316E+01 + -8.4451345753E+00 -3.6168064418E+02 -4.0665581913E+01 + 3.1262028316E+01 -4.0665581913E+01 -3.3299708441E+02 +:PRESIO: 2.1527573021E+02 +:PRES: 3.0419456203E+02 +:PRESIG: 2.1796667684E+02 +:MIND: +H - H: 1.2001853162E+00 +O - O: 3.3283586022E+00 +H - O: 1.1780791162E+00 +:MDSTEP: 27 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50047.7512474617 +:TEN: -2.4699011014E+01 +:KEN: 2.3480266278E-01 +:KENIG: 2.3773769606E-01 +:FEN: -2.4933813676E+01 +:UEN: -2.4714625672E+01 +:TSEN: -2.1918800489E-01 +:TENX: -2.4693230408E+01 +:R: + 1.1770159464E+01 2.4240720164E+00 1.1905992453E+01 + 3.9464360589E+00 1.4209163493E+00 1.1905696479E+01 + 9.1852896708E+00 6.4227712155E-01 1.0242262603E+01 + 1.1243136003E+01 4.8513835459E+00 9.9249894196E+00 + 4.4848938167E+00 6.0565540989E+00 1.0922233836E+01 + 7.2269523811E+00 5.7253671223E+00 1.0917500642E+01 + 1.0021510851E+01 8.3111187765E+00 1.1350275314E+01 + 4.0891806577E+00 9.4461961851E+00 1.1641794225E+01 + 8.8227329077E+00 8.7647326166E+00 1.1078545063E+01 + 1.0898031135E+01 1.1161318450E+00 1.6206485901E+00 + 3.8512960162E+00 1.3538034510E+00 2.2509295613E+00 + 8.1141126382E+00 8.4741654690E-01 3.5037055318E+00 + 1.1377554272E+00 5.1289858368E+00 3.6938313208E+00 + 5.4550452497E+00 5.8706617141E+00 2.8105648708E+00 + 6.2744301359E+00 6.4342176733E+00 2.2381812208E+00 + 1.1912080116E+01 7.9073032428E+00 2.6118995429E+00 + 3.0437237343E+00 1.0512275177E+01 2.9043734154E+00 + 7.5595459100E+00 9.2778851379E+00 2.1086723142E+00 + 7.0015921730E-01 2.7964415388E-01 7.2395196497E+00 + 5.0437154263E+00 1.9236843100E+00 6.0933645765E+00 + 7.4509762456E+00 4.4636352243E-01 6.9292855039E+00 + 1.0906973437E+00 4.8747603836E+00 6.3459096103E+00 + 4.0032273131E+00 5.4560967543E+00 6.1104533660E+00 + 7.9347831607E+00 5.3577796938E+00 6.6905779911E+00 + 1.1571008425E+01 9.7312944795E+00 7.0841134927E+00 + 4.1266091836E+00 8.6497349285E+00 6.0102310523E+00 + 7.2075718513E+00 9.2672870095E+00 6.8791599350E+00 + 7.3998543392E-01 9.8107886590E+00 3.9808167119E-01 + 2.9794354466E+00 1.0444838722E+01 1.1933649649E+01 + 9.0084230980E+00 1.1312574929E+01 1.0817759052E+01 + 3.2125785081E-01 3.4350720386E+00 1.1153423224E+01 + 3.4307413355E+00 3.0047643630E+00 1.0075924987E+01 + 8.1206973099E+00 2.9170358383E+00 1.0522413402E+01 + 1.0651796670E+01 5.9484261902E+00 1.0735545851E+01 + 3.0070597969E+00 7.4805068379E+00 1.0685916785E+01 + 8.4261962845E+00 6.5779144155E+00 1.0360699720E+01 + 3.0773286869E-01 1.1021702926E+01 2.7336118905E+00 + 5.0215562150E+00 1.1662918562E+01 3.0973012288E+00 + 7.4051523799E+00 1.1031936600E+01 1.9672368653E+00 + 1.1058973448E+01 2.1148279503E+00 3.0717955217E+00 + 3.6421145562E+00 2.6158367168E+00 3.3195926194E+00 + 7.9475260642E+00 2.4080705358E+00 2.6106731327E+00 + 2.3119722376E-01 6.2204726781E+00 3.4795536216E+00 + 5.0022673460E+00 7.1877614877E+00 3.4607299445E+00 + 8.9885044178E+00 6.0505141743E+00 4.2822287024E+00 + 1.1064429502E+01 1.1210684761E+01 6.8426854995E+00 + 3.9923273162E+00 1.0853757302E+01 6.8789318300E+00 + 8.2390193445E+00 1.0587611642E+01 8.1203696045E+00 + 1.9195894560E+00 2.5265041393E+00 7.1292615579E+00 + 3.5379769403E+00 2.9368185162E+00 7.1700251038E+00 + 8.7762695607E+00 2.8468635717E+00 7.0614534935E+00 + 6.4820329581E-02 6.1872811094E+00 7.2161345272E+00 + 5.1060782147E+00 7.3990571374E+00 5.8875766345E+00 + 7.3079850782E+00 6.8989009622E+00 6.9109517264E+00 + 9.5456777531E-02 1.6025586050E-01 3.9469673542E-01 + 3.8328230685E+00 2.5794377403E-02 2.2104867813E-01 + 8.1259253868E+00 1.1789681027E+01 1.1831840434E+01 + 1.1823971982E+01 4.0253996052E+00 1.3349881886E-01 + 3.9083127022E+00 3.8929522952E+00 4.2443184905E-01 + 7.6961801245E+00 4.0889401304E+00 1.6053429876E-01 + 1.5493923312E-01 8.2403204076E+00 4.2393744619E-01 + 3.4442958607E+00 7.9676148021E+00 3.1297739190E-01 + 8.1552600640E+00 7.7979722581E+00 1.1950056269E+01 + 1.1992684749E+01 1.1818529917E+01 4.5932426461E+00 + 4.2404566160E+00 1.1942158340E+01 4.3759869965E+00 + 7.7657944272E+00 1.4096423651E-01 4.5107106403E+00 + 1.1892302863E+01 3.9919019071E+00 4.3691567971E+00 + 3.8813175429E+00 3.7084071118E+00 3.7611474671E+00 + 8.1147420316E+00 4.3340552222E+00 4.6352688399E+00 + 2.0377508003E-01 8.0289309329E+00 4.4055248355E+00 + 4.1164909052E+00 8.3167583260E+00 4.3021961086E+00 + 7.8400187827E+00 8.0665724551E+00 4.3261351675E+00 + 1.1965596033E+01 1.1946697060E+01 8.8475204346E+00 + 4.4146318939E+00 1.9399524754E-01 7.8599994794E+00 + 8.3905437278E+00 5.5745330876E-02 7.9629865336E+00 + 1.1897919201E+01 3.8686166420E+00 8.3836019497E+00 + 3.9175819715E+00 4.0984916911E+00 8.1123983071E+00 + 7.7667791794E+00 4.0160698091E+00 8.5556649557E+00 + 2.1552326497E-01 7.4404318318E+00 8.2598016308E+00 + 4.1995834156E+00 7.9038578431E+00 8.2794307710E+00 + 7.8990512502E+00 8.0515724397E+00 8.2103741423E+00 +:V: + -2.8389481977E-03 3.0594266880E-03 7.0397623655E-03 + 1.4429017713E-04 7.1204098287E-03 3.4497722668E-03 + 1.1331932775E-02 -4.3571499162E-03 -1.0388352100E-02 + -5.3546157660E-03 -7.2045740248E-03 -1.3201790419E-02 + 4.4932495140E-03 3.7081507619E-03 -1.8537491799E-03 + -1.0056645908E-02 -1.1232519334E-03 -1.4761176326E-03 + -1.8014544154E-02 -9.4570537277E-03 1.4152952584E-05 + 3.8787667931E-03 -8.4600185724E-04 1.4654395784E-03 + 9.1348371185E-03 -8.5387455921E-04 -4.7834916619E-03 + -9.5518303811E-03 -4.4455701329E-03 -1.4195734045E-02 + -1.5859466581E-03 -1.5484774022E-03 -9.3556454628E-03 + 2.9428350817E-03 1.2236108328E-03 -4.3462793998E-03 + 1.3734420011E-02 -3.2815160100E-03 3.7206655824E-03 + 1.1970163491E-02 7.2326976510E-04 -3.1065598790E-03 + -1.4158672622E-02 9.8008511116E-03 -9.3706451870E-03 + -1.1917873423E-03 -1.2327831797E-02 -8.9597608577E-03 + -9.4482100907E-03 9.5391320497E-03 -2.5273335120E-03 + -3.6434341999E-03 -3.5079232558E-03 -9.4637181572E-03 + 7.5889958810E-03 -8.6405820822E-03 -2.4572138809E-03 + 9.7683902758E-03 3.2904269433E-03 -1.0097546422E-02 + -1.0015040035E-02 -3.1279177360E-03 -9.1466860239E-03 + 1.0750350504E-02 -6.1791111691E-03 -8.1494329291E-03 + -3.3832154966E-04 4.7119828129E-04 -9.8691833773E-03 + 1.1240722342E-03 -3.3097933784E-03 -5.0385563010E-03 + -2.6191708490E-03 -4.3137753473E-04 4.5603139385E-04 + -5.0411553902E-05 -4.7681764911E-03 -8.6078786416E-03 + -7.5999469052E-03 -3.9662406662E-04 -4.0680186614E-03 + 8.2519335907E-03 -5.1887997639E-03 1.0846928056E-02 + -1.2551360766E-02 -6.9347803319E-04 6.0238354635E-03 + 1.4253696046E-02 -1.6991137390E-03 -1.2259645005E-02 + 7.4586205281E-03 2.6029751906E-03 -1.0539923605E-02 + -4.6734589019E-03 3.9701176800E-03 -9.4943182721E-03 + 2.9949348102E-04 2.1241974457E-03 -6.6239396133E-03 + -1.2912126492E-02 -1.6517401372E-03 -2.3452788766E-03 + -1.0159947392E-02 7.6045938748E-03 -7.8162331078E-03 + 5.9115052792E-03 1.6437264613E-03 -9.5697446955E-03 + 2.8352522829E-03 2.8602009286E-03 -5.8661156818E-03 + 1.2353322548E-02 6.7675988598E-03 -6.7892906648E-03 + -5.6631117981E-03 5.8960552634E-03 -9.9210491107E-03 + -8.3181551235E-03 -3.3177145253E-03 8.2035869829E-04 + -4.7120256163E-03 -7.6800819565E-03 -2.9597483222E-03 + -2.8283814308E-05 -1.4472645467E-05 -5.0751146175E-03 + 7.4523303480E-04 -7.7313355466E-04 1.6292197661E-03 + 1.0025029690E-02 4.7752288481E-03 1.2221339754E-03 + 1.0528723265E-02 -4.2686467549E-03 9.9951669629E-03 + -9.5003332936E-03 7.9151488458E-03 -3.5984068165E-03 + -1.3809553675E-03 -2.5044377034E-04 -3.4095377162E-03 + 1.7349522791E-03 -5.9221427903E-03 7.6327586890E-03 + 1.7255537947E-02 -4.6550360706E-04 5.8279779877E-04 + -5.1151501739E-03 6.9633836646E-04 -1.3337165258E-03 + 7.4204326056E-03 2.0818921907E-03 -1.0338494540E-03 + -6.3851900749E-04 -3.8685009485E-03 5.0677261733E-05 + 1.0622360790E-02 6.2914366622E-03 -1.1001137242E-02 + -6.6588814286E-03 3.5099921273E-03 -3.7198391774E-03 + 8.4137478625E-04 1.4508861613E-03 1.5042551770E-03 + -1.2670610450E-03 -2.4210889184E-04 3.8639626746E-04 + 1.7523608654E-04 -1.1935144986E-03 -2.0805257133E-03 + -1.9835533204E-03 1.6584826055E-03 7.3440595470E-04 + -8.9903623714E-04 -9.7633039793E-04 1.8946086358E-03 + -2.7331152628E-03 7.7045237038E-04 -2.1968630494E-04 + 1.4334290304E-03 1.6062844481E-03 1.9328001243E-03 + -5.0038896281E-03 -5.1392083841E-04 1.6411385162E-03 + 9.6233454013E-04 -2.1273888027E-03 -1.6069224869E-03 + -6.8823667719E-05 -1.4428574630E-03 3.5085118126E-03 + 1.7940953234E-03 -8.5753336943E-05 2.2653822723E-03 + -2.3588553962E-03 3.8392989616E-04 3.3617673444E-03 + -1.1650618455E-03 -5.0550634259E-04 1.5523403964E-03 + -9.4536249311E-04 -1.3830582451E-03 -3.5179872084E-03 + 9.7618884789E-04 2.8054171021E-03 3.7036715238E-03 + 1.9249263375E-03 3.6139162600E-04 2.3341127311E-03 + 7.2440755487E-04 3.2165251833E-03 5.2828880849E-04 + -1.4960573304E-03 7.5587494981E-04 9.0823244258E-04 + -3.5096357028E-04 -6.5137917613E-04 6.2104044509E-03 + 3.7860708954E-03 2.0631052258E-03 -2.9360286989E-03 + 4.2529058834E-03 6.8755394199E-04 -1.3406370230E-03 + -1.0256723724E-03 -1.2995793811E-03 1.4291783313E-03 + -6.1003638825E-04 1.3355702619E-03 -6.5523496922E-04 + -2.1699336013E-03 2.3310290197E-04 3.1368832622E-03 + 1.8944164492E-03 -4.7202574294E-03 5.9068871718E-04 + 1.7610767484E-03 -8.9622068986E-04 6.2518489701E-04 + -6.8711406203E-04 4.6221238472E-04 4.0271051274E-04 +:F: + -5.2596921119E-02 -5.0989264102E-01 2.8502000383E-03 + 4.2486080398E-02 7.0540492007E-01 -3.3501692358E-01 + 5.5776857977E-02 2.5789354600E-01 -1.7441033030E-01 + 1.0662632641E-01 5.5650387970E-02 -5.0826314504E-02 + -8.2463597632E-02 -5.2126631104E-02 4.4484572202E-02 + -1.8857420155E-01 -1.6370342281E-01 2.8259638763E-02 + 3.7878601501E-01 -1.2960233436E-02 -1.0855248397E-01 + 2.5942444623E-01 8.5267663786E-02 -3.4532057531E-01 + 1.3450160741E-01 4.4297599420E-01 -3.6825134096E-01 + 2.1070181758E-02 6.6375662141E-02 1.3819747517E-01 + -1.7594428473E-02 -1.9408383650E-03 -2.1283040284E-02 + 1.5094852102E-01 3.6741882580E-01 -5.4905008622E-01 + 3.1331816179E-01 1.1188235849E-01 -1.0453866151E-01 + -2.3868879484E-01 -2.9066763647E-01 1.5362800994E-01 + 3.0676525729E-01 2.8109624866E-01 -2.4131216787E-01 + -6.1980459386E-03 -1.3909169582E-02 -2.3478999729E-01 + -1.8094496589E-03 1.1223537942E-01 -1.7758577871E-02 + 7.4939268357E-03 -1.5233288322E-01 -1.2466222071E-02 + 1.1189047511E-01 5.9339722590E-02 -2.5967102433E-01 + -5.9866057578E-02 -5.2426361274E-02 6.3865757617E-03 + -4.3567360825E-01 2.2760323233E-01 -3.1503177272E-01 + 6.2372468338E-02 3.2513773434E-02 1.2844630721E-02 + -3.3082317496E-02 9.2294478801E-02 -6.0152734127E-02 + 1.7590556003E-01 -1.4059966083E-01 -5.8220941708E-02 + 1.4727603063E-01 -1.4944548204E-01 1.2394340632E-01 + -1.4459456283E-01 2.6551522515E-01 4.0815326570E-01 + -1.3732645596E-02 1.5238401426E-01 -9.3682349526E-02 + 2.2412158094E-01 3.0003270768E-01 1.8434278895E-02 + -3.4937378809E-01 -2.1549130485E-01 -1.0863324729E-01 + 2.8949169128E-01 -3.2961221182E-01 -3.7852760678E-01 + 3.5508323806E-01 -1.6586667894E-01 -6.2873848681E-01 + 4.3922677239E-02 -5.7053534162E-02 1.5033197247E-01 + -8.6493646087E-02 -1.4369243879E-01 -7.8167749282E-02 + -1.7780862360E-02 1.8603810285E-01 7.0466500970E-02 + -2.3677167367E-02 -7.7251841070E-02 -3.4196204440E-01 + 9.7487017794E-02 -9.9611924613E-02 -1.8280465614E-01 + 7.1716472891E-03 -9.1966008613E-02 -2.2432113649E-01 + 2.1224973467E-01 -1.5263447319E-01 -4.5631193933E-01 + -6.1804833089E-02 1.0397120613E-01 1.7013688586E-01 + 2.5743146573E-02 -1.2147587894E-01 5.1483526060E-02 + -1.1076808666E-01 -4.7591037309E-01 -2.3979634668E-01 + 7.0546956077E-02 8.3542089333E-02 1.6052879299E-02 + -7.3957985152E-02 3.1783825972E-02 -1.1952039897E-01 + 1.3330396364E-01 -1.4076289867E-01 -1.4313952774E-01 + 7.4240845881E-02 1.2677019995E-01 -4.4263772689E-02 + -3.7281844453E-02 1.6925564442E-01 -1.9617753505E-03 + -1.6973682462E-01 -3.4231464600E-01 -8.7772643666E-02 + -9.4391232237E-02 -4.9178928893E-01 -7.6468336218E-02 + -1.1996804868E-01 -3.9243745410E-02 1.7097883510E-01 + 2.5397425764E-02 -3.3517266567E-01 -1.7167599201E-01 + -2.5818306727E-02 -4.5716672433E-02 3.6414844349E-02 + -7.7822503924E-02 -1.7602233969E-01 -9.9813454503E-02 + 1.0509410072E-01 -2.0602841468E-01 1.6377680679E-01 + -3.1561310514E-02 -1.7245072457E-02 -1.8857268091E-01 + 3.8945717282E-02 -9.8529198956E-02 -1.0266276050E-01 + 2.7472711262E-01 -3.3039861117E-01 1.7121085639E-01 + -5.1110296479E-01 1.0780419163E-01 5.9289830073E-01 + -2.5357123482E-01 7.5368705806E-01 7.6472957713E-01 + -5.3323695505E-02 -3.8462642587E-02 4.7289249286E-02 + 6.3710870748E-02 -3.0418128685E-02 2.5655900431E-01 + -1.8747545094E-01 -4.9834767873E-01 -1.1075732112E-01 + 5.4665928047E-03 -2.5243776996E-01 6.5296672834E-01 + -5.1972260316E-01 -1.7799512925E-01 6.8689675762E-01 + 5.5798976434E-03 1.6200448383E-01 5.6700011756E-02 + -2.6725735372E-01 1.4173238029E-01 4.1809990072E-01 + -1.6816357635E-01 -3.7997279443E-01 1.6617789720E-01 + -1.6898164654E-01 -2.9367555844E-01 9.2075921691E-02 + 1.1688179208E-01 6.2214506996E-01 2.9117577442E-01 + -1.0252057029E-01 -2.5598342314E-01 -6.7905778075E-02 + 6.6441274857E-02 1.6311534743E-01 3.8014666001E-01 + -3.6043292263E-01 2.2261109516E-01 -4.6183693663E-01 + -8.4070039875E-02 -1.3436942505E-02 -7.8395880266E-02 + -5.7640321711E-02 -1.4116790687E-01 1.8889594028E-01 + -2.2799875232E-02 2.9079869886E-01 2.7919551051E-01 + 4.7958967014E-01 3.6323270792E-01 3.3804642070E-01 + 5.2762251091E-02 -9.4438423247E-02 -1.8852216225E-01 + 1.8428478374E-01 3.5879016071E-01 1.8226623705E-01 + -3.1441005159E-02 1.1126754065E-01 1.7604603614E-02 + -9.0195396713E-02 3.0993570377E-01 2.1575081340E-01 + 1.7958918343E-03 -2.4023859803E-02 -4.9183153123E-02 + 2.0532793137E-01 -3.0214207738E-02 4.1654086182E-01 +:STRIO: + -2.9195448575E+02 3.7569788583E+00 9.8771682307E+00 + 3.7569788583E+00 -1.1512548169E+02 2.5911189945E+00 + 9.8771682307E+00 2.5911189945E+00 -2.4046079754E+02 +:STRESS: + -2.2638872788E+02 -1.0065099407E+01 3.1865561963E+01 + -1.0065099407E+01 -3.5945819003E+02 -3.9446939067E+01 + 3.1865561963E+01 -3.9446939067E+01 -3.3478967180E+02 +:PRESIO: 2.1584692166E+02 +:PRES: 3.0687886324E+02 +:PRESIG: 2.1854500818E+02 +:MIND: +H - H: 1.1474362525E+00 +O - O: 3.3025062459E+00 +H - O: 1.2024553299E+00 +:MDSTEP: 28 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50169.1096126414 +:TEN: -2.4700966349E+01 +:KEN: 2.3537202437E-01 +:KENIG: 2.3831417467E-01 +:FEN: -2.4936338373E+01 +:UEN: -2.4717150368E+01 +:TSEN: -2.1918800489E-01 +:TENX: -2.4693345749E+01 +:R: + 1.1758322302E+01 2.4355097486E+00 1.1935048221E+01 + 3.9471303515E+00 1.4519401324E+00 1.1919151978E+01 + 9.2321799979E+00 6.2489787706E-01 1.0198989777E+01 + 1.1221288697E+01 4.8217838557E+00 9.8703947659E+00 + 4.5032429888E+00 6.0717342213E+00 1.0914687998E+01 + 7.1850153528E+00 5.7203510671E+00 1.0911475312E+01 + 9.9480566157E+00 8.2720646769E+00 1.1350081054E+01 + 4.1057899658E+00 9.4429036763E+00 1.1647037519E+01 + 8.8607402939E+00 8.7622402042E+00 1.1057949166E+01 + 1.0858665153E+01 1.0979419734E+00 1.5623924524E+00 + 3.8447107558E+00 1.3474092395E+00 2.2122745448E+00 + 8.1266074006E+00 8.5332088376E-01 3.4844929456E+00 + 1.1951589050E+00 5.1157052799E+00 3.7089410934E+00 + 5.5038838131E+00 5.8729696988E+00 2.7981034242E+00 + 6.2167192790E+00 6.4753145299E+00 2.1989521810E+00 + 1.1907147855E+01 7.8564008504E+00 2.5743811720E+00 + 3.0047320814E+00 1.0551899035E+01 2.8939031996E+00 + 7.5445289517E+00 9.2630553527E+00 2.0695918641E+00 + 7.3173515901E-01 2.4412745436E-01 7.2287757159E+00 + 5.0838847299E+00 1.9371400239E+00 6.0517125549E+00 + 7.4086357660E+00 4.3398612469E-01 6.8908090317E+00 + 1.1352031598E+00 4.8493383495E+00 6.3123113873E+00 + 4.0017542500E+00 5.4582559438E+00 6.0695887967E+00 + 7.9398310020E+00 5.3437947886E+00 6.6696511953E+00 + 1.1560543374E+01 9.7291665862E+00 7.0862837613E+00 + 4.1260646130E+00 8.6306773486E+00 5.9756611810E+00 + 7.1761791877E+00 9.2660050461E+00 6.8621554633E+00 + 7.7455816920E-01 9.7900757448E+00 4.4288374038E-01 + 2.9268298667E+00 1.0441475562E+01 1.1958253776E+01 + 9.0679138783E+00 1.1304796456E+01 1.0766289362E+01 + 3.5286184917E-01 3.4454269887E+00 1.1108467478E+01 + 3.4115588350E+00 3.0210140078E+00 1.0037097187E+01 + 8.1217318329E+00 2.9254667539E+00 1.0494898196E+01 + 1.0598474211E+01 5.9420434012E+00 1.0726032220E+01 + 2.9650803069E+00 7.5117069063E+00 1.0652867661E+01 + 8.4508166426E+00 6.5844652974E+00 1.0320785287E+01 + 3.1944905025E-01 1.1033291309E+01 2.7088836174E+00 + 5.0730254402E+00 1.1690489367E+01 3.0682235634E+00 + 7.3816400537E+00 1.1056508297E+01 1.9266942851E+00 + 1.1024709026E+01 2.1008548705E+00 3.0753005102E+00 + 3.6224128628E+00 2.5830376412E+00 3.3068212682E+00 + 7.9475735541E+00 2.4082052634E+00 2.5897683571E+00 + 2.3410024014E-01 6.2173563697E+00 3.4859983047E+00 + 5.0439452680E+00 7.2071385354E+00 3.4654398393E+00 + 9.0321233274E+00 6.0331949369E+00 4.3233701007E+00 + 1.1025140203E+01 1.1243740073E+01 6.8278323353E+00 + 3.9862338209E+00 1.0851927109E+01 6.8646582934E+00 + 8.2459588154E+00 1.0562029632E+01 8.1516877169E+00 + 1.9905141108E+00 2.5244919265E+00 7.1320643972E+00 + 3.5169287103E+00 2.9389117827E+00 7.1641220232E+00 + 8.8068294132E+00 2.8553479605E+00 7.0572721363E+00 + 6.2004385839E-02 6.1709082848E+00 7.2161113234E+00 + 5.1501553259E+00 7.4245388123E+00 5.8425623355E+00 + 7.2804341648E+00 6.9133445840E+00 6.8951631338E+00 + 9.8940068685E-02 1.6621398086E-01 4.0087386849E-01 + 3.8276751178E+00 2.4698521712E-02 2.2269328364E-01 + 8.1264987314E+00 1.1784787652E+01 1.1823428999E+01 + 1.1815712677E+01 4.0324640633E+00 1.3675336867E-01 + 3.9045872619E+00 3.8889122598E+00 4.3226368777E-01 + 7.6849207649E+00 4.0921104407E+00 1.5970295036E-01 + 1.6079925598E-01 8.2468026200E+00 4.3188057113E-01 + 3.4236492284E+00 7.9654201746E+00 3.1994076913E-01 + 8.1590787950E+00 7.7891415691E+00 1.1943626670E+01 + 1.1992402388E+01 1.1812623525E+01 4.6077369116E+00 + 4.2477815290E+00 1.1941846013E+01 4.3854574588E+00 + 7.7560114867E+00 1.4243716476E-01 4.5246314516E+00 + 1.1887445797E+01 3.9897299186E+00 4.3755894103E+00 + 3.8774508114E+00 3.7028823015E+00 3.7467160315E+00 + 8.1187401740E+00 4.3455565938E+00 4.6505319094E+00 + 2.1173763448E-01 8.0304699863E+00 4.4152677892E+00 + 4.1193745183E+00 8.3300963400E+00 4.3042407381E+00 + 7.8338207637E+00 8.0696875882E+00 4.3298599608E+00 + 1.1964130915E+01 1.1943967822E+01 8.8732026234E+00 + 4.4302481954E+00 2.0259372642E-01 7.8479659485E+00 + 8.4082335975E+00 5.8688907968E-02 7.9575535292E+00 + 1.1893702289E+01 3.8632263389E+00 8.3894441257E+00 + 3.9151186914E+00 4.1041079649E+00 8.1097479265E+00 + 7.7578158732E+00 4.0170642955E+00 8.5686142643E+00 + 2.2331402687E-01 7.4210448010E+00 8.2623022866E+00 + 4.2068509136E+00 7.9001526060E+00 8.2819961460E+00 + 7.8962760797E+00 8.0534708769E+00 8.2121579505E+00 +:V: + -2.8839094855E-03 2.4793129889E-03 7.0155728807E-03 + 1.8941362764E-04 7.8739430317E-03 3.0623506569E-03 + 1.1345698602E-02 -4.0560851187E-03 -1.0529217331E-02 + -5.2239731536E-03 -7.0928515350E-03 -1.3176775552E-02 + 4.3797797164E-03 3.6456115078E-03 -1.7956313313E-03 + -1.0221092737E-02 -1.2955533626E-03 -1.4410282693E-03 + -1.7478497810E-02 -9.4379938330E-03 -1.0491993617E-04 + 4.1473245869E-03 -7.4656185165E-04 1.0691246789E-03 + 9.2430306073E-03 -3.5192113641E-04 -5.1772638719E-03 + -9.5025370553E-03 -4.3388159739E-03 -1.3968742862E-02 + -1.5984259795E-03 -1.5390155299E-03 -9.3279674393E-03 + 3.1015750243E-03 1.6212161003E-03 -4.9393810177E-03 + 1.4021896251E-02 -3.1425118138E-03 3.5902231489E-03 + 1.1664618466E-02 3.8761155548E-04 -2.9113154436E-03 + -1.3767637023E-02 1.0087036000E-02 -9.6274030088E-03 + -1.1920628629E-03 -1.2301407007E-02 -9.1618449340E-03 + -9.4127575648E-03 9.6267290621E-03 -2.5358887440E-03 + -3.6233300236E-03 -3.6577213928E-03 -9.4376616066E-03 + 7.6784036127E-03 -8.5506486887E-03 -2.7245468925E-03 + 9.6610764983E-03 3.2148779515E-03 -1.0045836595E-02 + -1.0465455982E-02 -2.8713234847E-03 -9.4398596380E-03 + 1.0777561329E-02 -6.1100579838E-03 -8.0960967252E-03 + -3.7605779464E-04 5.7200171025E-04 -9.8925630040E-03 + 1.3149313698E-03 -3.4433720204E-03 -5.0737899081E-03 + -2.4445054178E-03 -5.8662741576E-04 5.8999240778E-04 + -2.1442692012E-04 -4.4542417483E-03 -8.0934418099E-03 + -7.5832931114E-03 -2.2823678274E-04 -4.1494283660E-03 + 8.4788935294E-03 -4.8224218841E-03 1.0836210395E-02 + -1.2889760194E-02 -9.3808286478E-04 5.8786602432E-03 + 1.4511962737E-02 -2.0529744711E-03 -1.2619301379E-02 + 7.8256248288E-03 2.4119661761E-03 -1.1188889961E-02 + -4.6100966959E-03 3.8839017227E-03 -9.2790012807E-03 + 2.0026408524E-04 1.9533873891E-03 -6.6778128476E-03 + -1.2874437675E-02 -1.4456975413E-03 -2.2596941103E-03 + -1.0138052769E-02 7.4911266334E-03 -8.1582329582E-03 + 5.9863779453E-03 1.5189361184E-03 -9.7284501155E-03 + 2.8330333826E-03 2.7456463305E-03 -6.0855074015E-03 + 1.2537758057E-02 6.5811358832E-03 -7.2575002716E-03 + -5.7135630235E-03 5.9806022234E-03 -9.6817628657E-03 + -8.2567480512E-03 -3.4452027537E-03 8.6810112885E-04 + -4.8178394577E-03 -8.1803803151E-03 -3.2118361366E-03 + 5.1308885913E-05 8.0390734841E-05 -5.0376719883E-03 + 6.6178595939E-04 -7.4022485467E-04 1.4919376087E-03 + 1.0133521236E-02 4.6011248736E-03 1.0595217286E-03 + 1.0572440230E-02 -4.1007623833E-03 9.9110465887E-03 + -9.4906046572E-03 8.0651850430E-03 -3.5749973824E-03 + -1.5682824405E-03 -6.3297927844E-04 -3.4906280078E-03 + 1.6226117256E-03 -6.4344320851E-03 7.5253168423E-03 + 1.7036968095E-02 -5.1486735141E-04 7.7495497409E-04 + -5.0540389521E-03 3.2370277125E-04 -1.5191082102E-03 + 7.3573563419E-03 2.0248639347E-03 -9.8357353017E-04 + -7.1989576506E-04 -4.0527909606E-03 -6.9388216798E-05 + 1.0704132426E-02 6.0321593275E-03 -1.0760675414E-02 + -6.6653468802E-03 3.4740672822E-03 -3.9143836365E-03 + 8.4474016416E-04 1.4295448007E-03 1.4823716883E-03 + -1.2226938785E-03 -2.8852669856E-04 4.0687592002E-04 + 1.0498589776E-04 -1.1738071506E-03 -1.9917427667E-03 + -2.0116652059E-03 1.7572292238E-03 8.3752020233E-04 + -9.0272788349E-04 -9.7754704832E-04 1.8936925296E-03 + -2.7124283640E-03 7.6229511850E-04 -1.8290041644E-04 + 1.3993222992E-03 1.5295229848E-03 1.9068548615E-03 + -4.9826520297E-03 -5.4780676299E-04 1.7248564007E-03 + 8.8234335429E-04 -2.1442378114E-03 -1.5033732671E-03 + -6.7387439539E-05 -1.4145441630E-03 3.5010322382E-03 + 1.7494086070E-03 -6.6381645499E-05 2.3118732962E-03 + -2.3727770715E-03 3.2987955802E-04 3.3694652633E-03 + -1.1841230070E-03 -5.4416891684E-04 1.5575495092E-03 + -9.2448666349E-04 -1.2898810072E-03 -3.4626912854E-03 + 9.5718371350E-04 2.7567200479E-03 3.6776211506E-03 + 1.9259553270E-03 3.8265819028E-04 2.3756037752E-03 + 6.6936361749E-04 3.2347887244E-03 4.5777425019E-04 + -1.5018408415E-03 7.4995190449E-04 8.9328737339E-04 + -3.5781289600E-04 -6.6871090009E-04 6.2087057296E-03 + 3.7666426894E-03 2.0957519383E-03 -2.8845378057E-03 + 4.3021255431E-03 7.3648432403E-04 -1.2902605026E-03 + -1.0123811978E-03 -1.3088243098E-03 1.3943505726E-03 + -5.8039992171E-04 1.3817313579E-03 -6.2834558469E-04 + -2.1651822593E-03 2.4812911323E-04 3.1248535234E-03 + 1.8738461794E-03 -4.6562746852E-03 6.1892398469E-04 + 1.7544204392E-03 -8.9567794338E-04 6.1520239192E-04 + -6.5542888414E-04 4.5604842084E-04 4.5909798542E-04 +:F: + -4.8377648484E-02 -5.0029286247E-01 5.9931742291E-03 + 3.8908553206E-02 6.8856892122E-01 -3.2925157426E-01 + 5.2283840118E-02 2.4594838820E-01 -1.5296092930E-01 + 8.6467952842E-02 9.0121096338E-02 -1.9823960887E-03 + -8.6410032940E-02 -3.1867024711E-02 4.5311035283E-02 + -1.7833226454E-01 -1.5131720771E-01 2.3324060432E-02 + 4.4267972241E-01 -2.2838567487E-02 -1.0332190789E-01 + 2.4727330315E-01 8.5521910397E-02 -3.4941130044E-01 + 1.2546340114E-01 4.4432746081E-01 -3.6802941210E-01 + -3.7449313926E-03 9.0894052241E-02 1.6123217152E-01 + -1.6315524584E-02 7.3678280932E-03 1.5743252288E-03 + 1.5334576213E-01 3.4943749756E-01 -5.3886185263E-01 + 2.9972809446E-01 1.1138324234E-01 -1.0024691795E-01 + -2.1699571075E-01 -3.0155282535E-01 1.7104892677E-01 + 2.8497667718E-01 3.0064755431E-01 -2.8487223427E-01 + -3.0798990873E-03 -2.9945542022E-02 -1.9103223090E-01 + -4.7412676637E-03 1.1404388767E-01 -1.6106703917E-02 + 1.4321311864E-03 -1.4020939410E-01 -1.0925966320E-02 + 1.0323329969E-01 3.7053689576E-02 -2.3436472390E-01 + -5.9152960447E-02 -5.7807815852E-02 1.1216884892E-02 + -4.4002076899E-01 2.0613384206E-01 -2.7433028341E-01 + 6.5335399733E-02 4.4857039741E-02 2.2018278294E-02 + -3.6591949800E-02 9.0634483301E-02 -5.4237523880E-02 + 1.7215835655E-01 -1.2160708579E-01 -4.1654441368E-02 + 1.4435895006E-01 -1.3011781525E-01 1.1790230313E-01 + -1.4776444218E-01 2.5820770859E-01 4.4420080265E-01 + -1.2656524268E-02 1.4446192428E-01 -8.1241632645E-02 + 2.4076669189E-01 3.1395038662E-01 4.2463743980E-02 + -3.4560505175E-01 -2.2507812561E-01 -1.0539823068E-01 + 2.7538325145E-01 -3.1287422689E-01 -3.5214285618E-01 + 3.5326874622E-01 -1.5498327714E-01 -6.0429412716E-01 + 3.4418490035E-02 -6.7158850017E-02 1.6297989975E-01 + -8.7950582446E-02 -1.4472864233E-01 -6.6580278162E-02 + -1.0329338843E-02 1.6858906796E-01 6.4602695755E-02 + -1.2257800084E-02 -6.8676244547E-02 -3.2451272626E-01 + 7.9392093912E-02 -1.1042553162E-01 -1.7029061477E-01 + 9.7834439487E-03 -9.0879850880E-02 -2.0950242049E-01 + 2.0717562317E-01 -1.2941524899E-01 -4.2727494642E-01 + -6.9766676362E-02 9.0016586947E-02 1.8269966570E-01 + 2.2243828286E-02 -1.2994685329E-01 3.9558411877E-02 + -1.1234968467E-01 -4.7137041282E-01 -2.3080459345E-01 + 7.0938891785E-02 8.5231123216E-02 1.3183584262E-02 + -6.9103280276E-02 2.1101100843E-02 -1.1286249270E-01 + 1.3375535150E-01 -1.3397520730E-01 -1.3733867428E-01 + 8.1217839174E-02 1.4063069924E-01 -3.1793236642E-02 + -1.5447984132E-02 1.5620640320E-01 1.7103999490E-02 + -1.7393324645E-01 -3.4053834502E-01 -8.1727502647E-02 + -9.2809927312E-02 -4.6387640400E-01 -5.8525410310E-02 + -1.4190860908E-01 -5.2068059365E-02 1.7540490893E-01 + 4.5679702317E-02 -3.2307512397E-01 -1.6820030798E-01 + -3.1759447150E-02 -4.0457019184E-02 4.5465624875E-02 + -7.1755963363E-02 -1.8058253837E-01 -1.1355868286E-01 + 1.1880158863E-01 -2.0915950652E-01 1.8318871346E-01 + -2.9046953433E-02 -2.0829543287E-02 -1.8519147696E-01 + 5.7927041280E-02 -1.1829336291E-01 -1.1870051105E-01 + 2.7848643720E-01 -3.4020883703E-01 1.4103808784E-01 + -4.7209039159E-01 1.0098529894E-01 5.4078410008E-01 + -2.6015836414E-01 7.3989796348E-01 7.3649659339E-01 + -5.1540371956E-02 -3.5928006353E-02 5.0725532382E-02 + 6.8754397276E-02 -3.9812736189E-02 2.5078869139E-01 + -2.1089366190E-01 -4.9310751981E-01 -1.4294582500E-01 + 1.7838298551E-03 -2.5686797732E-01 6.2707055768E-01 + -5.5512348335E-01 -1.8488288818E-01 6.8334552637E-01 + 1.0699706607E-02 1.5388341634E-01 4.3024902080E-02 + -2.5960598348E-01 1.2719359496E-01 3.7204913231E-01 + -1.6687431441E-01 -3.6190359948E-01 1.3958755278E-01 + -1.6881503729E-01 -2.8268729287E-01 7.2512712300E-02 + 1.2296665294E-01 6.1453180668E-01 2.8474885002E-01 + -1.0906751518E-01 -2.6835827373E-01 -8.3561202526E-02 + 6.0856223841E-02 1.5879730790E-01 3.4331979817E-01 + -3.7555236568E-01 2.2406317633E-01 -5.0441622473E-01 + -8.5344978689E-02 -2.6052261605E-02 -7.9756284159E-02 + -5.9777262870E-02 -1.4208441907E-01 1.5083399508E-01 + -3.0192137582E-02 2.9172054365E-01 2.7700570475E-01 + 4.6555916856E-01 3.6899721798E-01 2.9584016215E-01 + 7.5122396401E-02 -1.1241892075E-01 -2.2029247688E-01 + 1.9909452840E-01 3.7223264110E-01 1.5961731232E-01 + -2.8463215668E-02 1.1488184137E-01 -3.9935993765E-03 + -8.9744392662E-02 3.1841657480E-01 2.1814143878E-01 + 7.2214888255E-03 -2.0793777486E-02 -5.5368432403E-02 + 2.0250908957E-01 -2.9882253574E-02 4.0446130495E-01 +:STRIO: + -2.9220168573E+02 3.7342300327E+00 1.1345435497E+01 + 3.7342300327E+00 -1.1522771208E+02 3.6066125652E+00 + 1.1345435497E+01 3.6066125652E+00 -2.4168155737E+02 +:STRESS: + -2.3411251216E+02 -1.1497682591E+01 3.2267421901E+01 + -1.1497682591E+01 -3.5764144890E+02 -3.8025976728E+01 + 3.2267421901E+01 -3.8025976728E+01 -3.3604373029E+02 +:PRESIO: 2.1637031840E+02 +:PRES: 3.0926589712E+02 +:PRESIG: 2.1907494738E+02 +:MIND: +H - H: 1.1090247559E+00 +O - O: 3.2768729823E+00 +H - O: 1.2298795963E+00 +:MDSTEP: 29 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50192.5049916837 +:TEN: -2.4703459928E+01 +:KEN: 2.3548178549E-01 +:KENIG: 2.3842530781E-01 +:FEN: -2.4938941714E+01 +:UEN: -2.4719753709E+01 +:TSEN: -2.1918800489E-01 +:TENX: -2.4693371361E+01 +:R: + 1.1746314508E+01 2.4445716572E+00 1.1963999137E+01 + 3.9480021828E+00 1.4860202730E+00 1.1931016835E+01 + 9.2790990232E+00 6.0874029571E-01 1.0155204142E+01 + 1.1199942758E+01 4.7927379013E+00 9.8160402201E+00 + 4.5211070384E+00 6.0866970162E+00 1.0907387063E+01 + 7.1424415790E+00 5.7146551313E+00 1.0905585825E+01 + 9.8769938302E+00 8.2330828512E+00 1.1349407807E+01 + 4.1234718765E+00 9.4400234066E+00 1.1650634042E+01 + 8.8991568235E+00 8.7618228360E+00 1.1035738024E+01 + 1.0819461549E+01 1.0802573228E+00 1.5051511874E+00 + 3.8380797912E+00 1.3410784479E+00 2.1738033644E+00 + 8.1397573124E+00 8.6082120691E-01 3.4628653729E+00 + 1.2536923167E+00 5.1030026860E+00 3.7235162719E+00 + 5.5514915191E+00 5.8738665929E+00 2.7864933151E+00 + 6.1605955315E+00 6.5176200575E+00 2.1585792084E+00 + 1.1902223813E+01 7.8055918308E+00 2.5361468926E+00 + 2.9658964694E+00 1.0591871617E+01 2.8834059908E+00 + 7.5295872222E+00 9.2476420928E+00 2.0306391358E+00 + 7.6364636738E-01 2.0894504194E-01 7.2169923477E+00 + 5.1235958604E+00 1.9502658039E+00 6.0103028402E+00 + 7.3644449810E+00 4.2262263120E-01 6.8512341516E+00 + 1.1798091810E+00 4.8242407460E+00 6.2789688589E+00 + 4.0001179640E+00 5.4608262215E+00 6.0286589379E+00 + 7.9456553745E+00 5.3293089482E+00 6.6486265026E+00 + 1.1550796583E+01 9.7264440829E+00 7.0889917119E+00 + 4.1248362429E+00 8.6129060342E+00 5.9433122524E+00 + 7.1448711009E+00 9.2653998851E+00 6.8448513215E+00 + 8.1009125450E-01 9.7709155503E+00 4.8767843509E-01 + 2.8728593689E+00 1.0437082395E+01 1.1982256027E+01 + 9.1284119918E+00 1.1295600372E+01 1.0713419202E+01 + 3.8596226633E-01 3.4550148374E+00 1.1060910408E+01 + 3.3926237898E+00 3.0368775292E+00 9.9992036554E+00 + 8.1223531484E+00 2.9331869817E+00 1.0467199412E+01 + 1.0545347283E+01 5.9364727658E+00 1.0716862080E+01 + 2.9232355920E+00 7.5424455305E+00 1.0618462274E+01 + 8.4756933016E+00 6.5904733965E+00 1.0280262222E+01 + 3.3115716684E-01 1.1044404684E+01 2.6832952438E+00 + 5.1252218424E+00 1.1717333201E+01 3.0372942232E+00 + 7.3579110715E+00 1.1081385862E+01 1.8871853907E+00 + 1.0990704388E+01 2.0863420677E+00 3.0789732202E+00 + 3.6022793363E+00 2.5481990855E+00 3.2930362760E+00 + 7.9479503001E+00 2.4087352285E+00 2.5690202770E+00 + 2.3666905184E-01 6.2143522956E+00 3.4918893715E+00 + 5.0860540829E+00 7.2258048519E+00 3.4694903612E+00 + 9.0759202576E+00 6.0166079446E+00 4.3641759579E+00 + 1.0985958576E+01 1.1277369927E+01 6.8131264392E+00 + 3.9793603262E+00 1.0848523656E+01 6.8500703588E+00 + 8.2524355439E+00 1.0534409990E+01 8.1825909911E+00 + 2.0604557878E+00 2.5222470746E+00 7.1356690984E+00 + 3.4961887580E+00 2.9394949796E+00 7.1574646999E+00 + 8.8371022037E+00 2.8636057029E+00 7.0533210374E+00 + 5.8868033664E-02 6.1537715205E+00 7.2155608064E+00 + 5.1945829217E+00 7.4489326876E+00 5.7986044145E+00 + 7.2528741595E+00 6.9276255047E+00 6.8785865274E+00 + 1.0244132123E-01 1.7207572956E-01 4.0695339169E-01 + 3.8227134996E+00 2.3408759410E-02 2.2441283999E-01 + 8.1267934391E+00 1.1779975667E+01 1.1815372157E+01 + 1.1807338982E+01 4.0399288590E+00 1.4042366593E-01 + 3.9008487001E+00 3.8848696677E+00 4.4008941902E-01 + 7.6737530217E+00 4.0952429958E+00 1.5902202788E-01 + 1.6650921424E-01 8.2529669237E+00 4.3970384594E-01 + 3.4030979252E+00 7.9630853853E+00 3.2723897838E-01 + 8.1625555212E+00 7.7802431109E+00 1.1937625966E+01 + 1.1992127571E+01 1.1806834077E+01 4.6221901422E+00 + 4.2549212069E+00 1.1941609478E+01 4.3951021999E+00 + 7.7461756547E+00 1.4369177130E-01 4.5385703045E+00 + 1.1882512209E+01 3.9874025691E+00 4.3820350442E+00 + 3.8736736333E+00 3.6977420214E+00 3.7325169844E+00 + 8.1226562894E+00 4.3568485407E+00 4.6656764217E+00 + 2.1969940767E-01 8.0320948560E+00 4.4251669800E+00 + 4.1220253875E+00 8.3435044476E+00 4.3059811118E+00 + 7.8276011501E+00 8.0727732634E+00 4.3335211129E+00 + 1.1962637538E+01 1.1941167974E+01 8.8988557189E+00 + 4.4457755302E+00 2.1132350020E-01 7.8361493285E+00 + 8.4261148835E+00 6.1834785555E-02 7.9523183054E+00 + 1.1889548555E+01 3.8577949231E+00 8.3951308232E+00 + 3.9127830656E+00 4.1099162255E+00 8.1072029732E+00 + 7.7488768577E+00 4.0181214087E+00 8.5815021029E+00 + 2.3101673987E-01 7.4019324738E+00 8.2649190643E+00 + 4.2140894457E+00 7.8964521319E+00 8.2845174334E+00 + 7.8936319842E+00 8.0553431733E+00 8.2141700905E+00 +:V: + -2.9200039320E-03 1.9122134342E-03 6.9866435008E-03 + 2.2978354402E-04 8.5930649976E-03 2.6800600810E-03 + 1.1342093055E-02 -3.7653535931E-03 -1.0632786724E-02 + -5.1121319506E-03 -6.9347670079E-03 -1.3081700971E-02 + 4.2578079692E-03 3.6016114543E-03 -1.7348932500E-03 + -1.0360932832E-02 -1.4519340761E-03 -1.4100842862E-03 + -1.6858824910E-02 -9.4191264420E-03 -2.1776495097E-04 + 4.3948791156E-03 -6.4775600583E-04 6.6976678259E-04 + 9.3321050657E-03 1.4952207639E-04 -5.5631861449E-03 + -9.4707395615E-03 -4.2021081476E-03 -1.3703763445E-02 + -1.6075517336E-03 -1.5173202124E-03 -9.2641541429E-03 + 3.2581123571E-03 1.9940203257E-03 -5.5108295082E-03 + 1.4274593333E-02 -3.0019232190E-03 3.4616106706E-03 + 1.1375273017E-02 4.1654649311E-05 -2.6957458851E-03 + -1.3390969376E-02 1.0380697704E-02 -9.9188229318E-03 + -1.1874286348E-03 -1.2277616802E-02 -9.3028667988E-03 + -9.3703159714E-03 9.7044181564E-03 -2.5398708907E-03 + -3.6059820122E-03 -3.7885202163E-03 -9.3991491100E-03 + 7.7481672892E-03 -8.4756515436E-03 -2.9587508048E-03 + 9.5445696635E-03 3.1292516865E-03 -9.9777942750E-03 + -1.0904608007E-02 -2.6357570593E-03 -9.6736307910E-03 + 1.0795981247E-02 -6.0215759521E-03 -8.0247190423E-03 + -4.1762192598E-04 6.6927505096E-04 -9.8979517392E-03 + 1.4987307270E-03 -3.5508015090E-03 -5.0833377672E-03 + -2.2717133987E-03 -7.1862277497E-04 7.1506243088E-04 + -3.8040263639E-04 -4.1458347406E-03 -7.5334992159E-03 + -7.5565091602E-03 -6.9692137530E-05 -4.2116583065E-03 + 8.7113360514E-03 -4.4391544805E-03 1.0840082105E-02 + -1.3204318193E-02 -1.1894382787E-03 5.7313460563E-03 + 1.4734381293E-02 -2.3838972743E-03 -1.2932130767E-02 + 8.1769755921E-03 2.2310072559E-03 -1.1789388191E-02 + -4.5529851434E-03 3.7821621534E-03 -9.0406166326E-03 + 9.9986777156E-05 1.7801661498E-03 -6.7104907245E-03 + -1.2813620255E-02 -1.2588298529E-03 -2.1783463143E-03 + -1.0091776405E-02 7.3796963963E-03 -8.4683685633E-03 + 6.0332035171E-03 1.3816958714E-03 -9.8611891905E-03 + 2.8304097794E-03 2.6293274367E-03 -6.2795544598E-03 + 1.2700023495E-02 6.4135455231E-03 -7.6808436388E-03 + -5.7658663716E-03 6.0425218643E-03 -9.4195621736E-03 + -8.1901356060E-03 -3.5764337704E-03 9.0158967473E-04 + -4.9190365126E-03 -8.6632350242E-03 -3.4487307935E-03 + 1.3053442548E-04 1.7678063767E-04 -4.9981787267E-03 + 5.8358647853E-04 -7.1828135025E-04 1.3616375901E-03 + 1.0230642610E-02 4.4304508305E-03 9.0291130484E-04 + 1.0611619843E-02 -3.9149442414E-03 9.8297183307E-03 + -9.4443089557E-03 8.1897821880E-03 -3.5265023067E-03 + -1.7571645388E-03 -1.0098589647E-03 -3.5604686266E-03 + 1.5119400248E-03 -6.9038937178E-03 7.4298759115E-03 + 1.6776175208E-02 -5.7873896957E-04 9.6948072475E-04 + -4.9646568225E-03 -3.2418151789E-05 -1.6975230816E-03 + 7.2798429319E-03 1.9718649256E-03 -9.2238656331E-04 + -7.9362972049E-04 -4.2356549138E-03 -2.0408480778E-04 + 1.0787614093E-02 5.7650799837E-03 -1.0488960142E-02 + -6.6607945601E-03 3.4306085335E-03 -4.0989436757E-03 + 8.4980020816E-04 1.4040024207E-03 1.4567896938E-03 + -1.1767271503E-03 -3.3570851920E-04 4.2251584601E-04 + 4.0855931129E-05 -1.1538850527E-03 -1.9086975394E-03 + -2.0380543933E-03 1.8512339958E-03 9.3472823918E-04 + -9.0511227282E-04 -9.7715226877E-04 1.8911764501E-03 + -2.6880319287E-03 7.5201052854E-04 -1.4694319515E-04 + 1.3607820437E-03 1.4523398601E-03 1.8744277568E-03 + -4.9563078113E-03 -5.8136863980E-04 1.8022752798E-03 + 7.9690761790E-04 -2.1595022209E-03 -1.3992681991E-03 + -6.5158206620E-05 -1.3858940874E-03 3.4876411921E-03 + 1.7042226711E-03 -4.8971966007E-05 2.3488439236E-03 + -2.3835764514E-03 2.7834747412E-04 3.3694029303E-03 + -1.2015565455E-03 -5.8039036224E-04 1.5582049733E-03 + -9.0182538917E-04 -1.1969278394E-03 -3.4046568465E-03 + 9.3623342927E-04 2.7034935970E-03 3.6451395584E-03 + 1.9239447401E-03 4.0258820048E-04 2.4089806167E-03 + 6.1184759513E-04 3.2494932357E-03 3.8134169723E-04 + -1.5059739494E-03 7.4154733475E-04 8.7720834309E-04 + -3.6447334968E-04 -6.8531296857E-04 6.1947112132E-03 + 3.7419264514E-03 2.1259169056E-03 -2.8304120035E-03 + 4.3437382038E-03 7.8490780545E-04 -1.2447084050E-03 + -9.9482650249E-04 -1.3191373730E-03 1.3536312674E-03 + -5.4814803802E-04 1.4279822601E-03 -6.0414791780E-04 + -2.1575659851E-03 2.6334345633E-04 3.1062590106E-03 + 1.8513328335E-03 -4.5861335952E-03 6.4661845483E-04 + 1.7465135633E-03 -8.9367065001E-04 6.0388352346E-04 + -6.2363095287E-04 4.4939348598E-04 5.1291238739E-04 +:F: + -4.3007869279E-02 -4.8671430797E-01 8.3529430004E-03 + 3.4789453921E-02 6.6649539066E-01 -3.2304212556E-01 + 4.7841456253E-02 2.3390015269E-01 -1.3042939155E-01 + 6.3718843837E-02 1.2489758528E-01 4.7613807267E-02 + -8.9752283515E-02 -1.2282983291E-02 4.6031201097E-02 + -1.6678086165E-01 -1.3944247495E-01 1.8269956621E-02 + 4.9712826938E-01 -3.2182231152E-02 -9.8697355032E-02 + 2.3269425017E-01 8.3490152846E-02 -3.5200650005E-01 + 1.2002541414E-01 4.4569116401E-01 -3.6811322196E-01 + -2.8846957114E-02 1.1190535630E-01 1.7964809751E-01 + -1.4953030290E-02 1.6829437274E-02 2.4509496804E-02 + 1.5465346942E-01 3.2994006819E-01 -5.2556266924E-01 + 2.8213403782E-01 1.0956438717E-01 -9.5160698928E-02 + -1.8893102733E-01 -3.1113100664E-01 1.8564884684E-01 + 2.5676532668E-01 3.1724058552E-01 -3.2470570201E-01 + 1.4101712211E-04 -4.3195839866E-02 -1.4623872169E-01 + -8.0449769852E-03 1.1476519600E-01 -1.4802296022E-02 + -4.5536198547E-03 -1.2715938299E-01 -9.0938599425E-03 + 9.3159693188E-02 1.6254092573E-02 -2.0845719208E-01 + -5.7676398918E-02 -6.4544554760E-02 1.5659382876E-02 + -4.4061287464E-01 1.8656401671E-01 -2.3078484667E-01 + 6.8692936335E-02 5.5393966738E-02 2.9110157163E-02 + -4.0986351276E-02 8.8030177464E-02 -4.8264587669E-02 + 1.6762975559E-01 -1.0211612959E-01 -2.3003587415E-02 + 1.4051428644E-01 -1.1054164383E-01 1.1045123656E-01 + -1.4993581801E-01 2.4939066165E-01 4.7733335922E-01 + -1.0843202521E-02 1.3584274691E-01 -6.8589011436E-02 + 2.5295694619E-01 3.2355453073E-01 6.6197667291E-02 + -3.3583060460E-01 -2.3152241183E-01 -1.0183562919E-01 + 2.5713980114E-01 -2.9594606531E-01 -3.2367336538E-01 + 3.4615559699E-01 -1.4474491320E-01 -5.7057241407E-01 + 2.4032140579E-02 -7.7616582029E-02 1.7456349076E-01 + -8.8813235306E-02 -1.4552139079E-01 -5.4347531776E-02 + -2.2292670909E-03 1.5073994765E-01 5.9097788674E-02 + -5.0810072053E-04 -5.9487348223E-02 -3.0461016616E-01 + 6.0246569506E-02 -1.1980416214E-01 -1.5754555318E-01 + 1.2147895252E-02 -9.0558190198E-02 -1.9334298041E-01 + 1.9964439825E-01 -1.0734369396E-01 -3.9506926013E-01 + -7.7068640202E-02 7.6457994442E-02 1.9348974972E-01 + 1.8886620117E-02 -1.3619609410E-01 2.8254022364E-02 + -1.1317818121E-01 -4.6566040154E-01 -2.2138707955E-01 + 7.0683643791E-02 8.7242920549E-02 9.8645717476E-03 + -6.3994581325E-02 1.1039834288E-02 -1.0525669572E-01 + 1.3443177100E-01 -1.2687181457E-01 -1.3171349138E-01 + 8.7867681893E-02 1.5189456346E-01 -2.0017820732E-02 + 8.7967821370E-03 1.4150498702E-01 3.5717056861E-02 + -1.7728903935E-01 -3.3681904291E-01 -7.5474741884E-02 + -8.9114142568E-02 -4.3289820356E-01 -4.0832071024E-02 + -1.6269932320E-01 -6.6554713789E-02 1.7842135331E-01 + 6.6092013749E-02 -3.0831612791E-01 -1.6391276142E-01 + -3.7237401627E-02 -3.4945275709E-02 5.4302419873E-02 + -6.6362054607E-02 -1.8325066128E-01 -1.2705558864E-01 + 1.3044499608E-01 -2.0999504449E-01 1.9981879647E-01 + -2.5438008245E-02 -2.3967116513E-02 -1.8036351136E-01 + 7.6698891530E-02 -1.3653125967E-01 -1.3274384002E-01 + 2.8080894054E-01 -3.4901921790E-01 1.1064671980E-01 + -4.2762706662E-01 9.3380683106E-02 4.8586482347E-01 + -2.6336424545E-01 7.2152062427E-01 7.0164342853E-01 + -4.9546324810E-02 -3.1410175869E-02 5.4937041015E-02 + 7.4150044319E-02 -4.8864710769E-02 2.4442350938E-01 + -2.3012786786E-01 -4.8506414965E-01 -1.7370217961E-01 + -6.7354950662E-04 -2.5895671875E-01 5.9721408664E-01 + -5.8811643484E-01 -1.9109488149E-01 6.7776874590E-01 + 1.5820674236E-02 1.4603949514E-01 2.8645690143E-02 + -2.4934692976E-01 1.1423126474E-01 3.2361458342E-01 + -1.6296462595E-01 -3.4275507239E-01 1.1089237548E-01 + -1.6623509254E-01 -2.7050349305E-01 5.2956398314E-02 + 1.2876269320E-01 6.0469040305E-01 2.7822163862E-01 + -1.1600917700E-01 -2.7923635072E-01 -1.0175876048E-01 + 5.4366744088E-02 1.5179293295E-01 3.0623995397E-01 + -3.8846382977E-01 2.2534614801E-01 -5.4308599969E-01 + -8.5182912366E-02 -3.6940466993E-02 -8.1150446726E-02 + -6.1172455870E-02 -1.4274924559E-01 1.1428884698E-01 + -3.8593692157E-02 2.9150871986E-01 2.7378108625E-01 + 4.4427008976E-01 3.7122010498E-01 2.5254701035E-01 + 9.7783136920E-02 -1.3116694379E-01 -2.5193724719E-01 + 2.1402731198E-01 3.8537436257E-01 1.3594675241E-01 + -2.5275953523E-02 1.1893772687E-01 -2.6036743607E-02 + -8.9069308447E-02 3.2684256384E-01 2.1995469787E-01 + 1.1762340957E-02 -1.7617125028E-02 -5.8918950305E-02 + 1.9859138341E-01 -3.0275324785E-02 3.9135380632E-01 +:STRIO: + -2.9177736760E+02 3.6473692509E+00 1.2663843888E+01 + 3.6473692509E+00 -1.1551579842E+02 4.7551154363E+00 + 1.2663843888E+01 4.7551154363E+00 -2.4212048931E+02 +:STRESS: + -2.4102579533E+02 -1.2725442692E+01 3.2493989264E+01 + -1.2725442692E+01 -3.5617276937E+02 -3.6424125679E+01 + 3.2493989264E+01 -3.6424125679E+01 -3.3670588905E+02 +:PRESIO: 2.1647121844E+02 +:PRES: 3.1130148458E+02 +:PRESIG: 2.1917710867E+02 +:MIND: +H - H: 1.0861410343E+00 +O - O: 3.2514898334E+00 +H - O: 1.2602567671E+00 +:MDSTEP: 30 +:MDTM: 0.15 +:TWIST: 0 +:TEL: 50000 +:TIO: 50095.3423793053 +:TEN: -2.4706551732E+01 +:KEN: 2.3502594003E-01 +:KENIG: 2.3796376428E-01 +:FEN: -2.4941577672E+01 +:UEN: -2.4722389667E+01 +:TSEN: -2.1918800489E-01 +:TENX: -2.4693285860E+01 +:R: + 1.1734178908E+01 2.4513204545E+00 1.1992815709E+01 + 3.9490302650E+00 1.5229899540E+00 1.1941311451E+01 + 9.3259595385E+00 5.9376489933E-01 1.0111074976E+01 + 1.1179020186E+01 4.7644452974E+00 9.7622316691E+00 + 4.5384477146E+00 6.1015133341E+00 1.0900343424E+01 + 7.0993483143E+00 5.7083460773E+00 1.0899816348E+01 + 9.8086632207E+00 8.1941847524E+00 1.1348280514E+01 + 4.1421280335E+00 9.4375478518E+00 1.1652575335E+01 + 8.9379007018E+00 8.7634764938E+00 1.1011951215E+01 + 1.0780358477E+01 1.0631977891E+00 1.4490859723E+00 + 3.8314190765E+00 1.3348636192E+00 2.1356759738E+00 + 8.1535463685E+00 8.6980799151E-01 3.4389278935E+00 + 1.3131851635E+00 5.0908845542E+00 3.7375626413E+00 + 5.5979376949E+00 5.8733141109E+00 2.7758142568E+00 + 6.1059990662E+00 6.5611449898E+00 2.1169406286E+00 + 1.1897329868E+01 7.7548861424E+00 2.4974625141E+00 + 2.9272557352E+00 1.0632137830E+01 2.8729028495E+00 + 7.5147137020E+00 9.2317308270E+00 1.9918771176E+00 + 7.9579913433E-01 1.7404843942E-01 7.2043119515E+00 + 5.1628018535E+00 1.9630135363E+00 5.9692134112E+00 + 7.3184734719E+00 4.1219296137E-01 6.8108247953E+00 + 1.2244672981E+00 4.7995503056E+00 6.2459608061E+00 + 3.9983012372E+00 5.4637896938E+00 5.9877498131E+00 + 7.9522229193E+00 5.3144357865E+00 6.6276207624E+00 + 1.1541760224E+01 9.7232248157E+00 7.0921960939E+00 + 4.1229193395E+00 8.5963984482E+00 5.9133721403E+00 + 7.1136998944E+00 9.2654288124E+00 6.8273323156E+00 + 8.4658588839E-01 9.7533715963E+00 5.3251251664E-01 + 2.8176529371E+00 1.0431640960E+01 5.0448894966E-03 + 9.1897417899E+00 1.1285085738E+01 1.0659362952E+01 + 4.2047132931E-01 3.4638735695E+00 1.1010989578E+01 + 3.3739135033E+00 3.0522859633E+00 9.9623468859E+00 + 8.1225585510E+00 2.9401856566E+00 1.0439414015E+01 + 1.0492527679E+01 5.9316350502E+00 1.0708021055E+01 + 2.8816387277E+00 7.5727242631E+00 1.0582848864E+01 + 8.5007008264E+00 6.5958895384E+00 1.0239250267E+01 + 3.4285165572E-01 1.1055031311E+01 2.6569625364E+00 + 5.1780327227E+00 1.1743518323E+01 3.0047162385E+00 + 7.3339662868E+00 1.1106469528E+01 1.8488107578E+00 + 1.0956990735E+01 2.0712839338E+00 3.0827551013E+00 + 3.5817409178E+00 2.5114076345E+00 3.2783062147E+00 + 7.9486528486E+00 2.4096669342E+00 2.5484420425E+00 + 2.3892549344E-01 6.2114174222E+00 3.4972566983E+00 + 5.1285350311E+00 7.2437707197E+00 3.4729053579E+00 + 9.1198631149E+00 6.0008251026E+00 4.4046449118E+00 + 1.0947052062E+01 1.1311455441E+01 6.7986742456E+00 + 3.9717051019E+00 1.0843577318E+01 6.8352193608E+00 + 8.2584599508E+00 1.0504946343E+01 8.2131199716E+00 + 2.1292241353E+00 2.5197067537E+00 7.1400803301E+00 + 3.4758795640E+00 2.9386437405E+00 7.1500864361E+00 + 8.8670211541E+00 2.8716518813E+00 7.0496455909E+00 + 5.5442437326E-02 6.1358867266E+00 7.2144238941E+00 + 5.2393502823E+00 7.4722060771E+00 5.7558367320E+00 + 7.2253608859E+00 6.9417097976E+00 6.8612719416E+00 + 1.0596645022E-01 1.7782265851E-01 4.1291900581E-01 + 3.8179456145E+00 2.1922791467E-02 2.2618676070E-01 + 8.1268365395E+00 1.1775247013E+01 1.1807647363E+01 + 1.1798861484E+01 4.0477705745E+00 1.4448195849E-01 + 3.8971035450E+00 3.8808328964E+00 4.4790045410E-01 + 7.6626953786E+00 4.0983282703E+00 1.5848798366E-01 + 1.7205057568E-01 8.2588109649E+00 4.4737885467E-01 + 3.3826691141E+00 7.9606132590E+00 3.3484247617E-01 + 8.1656678460E+00 7.7712862116E+00 1.1932057136E+01 + 1.1991863642E+01 1.1801164572E+01 4.6365736869E+00 + 4.2618725101E+00 1.1941441099E+01 4.4048783455E+00 + 7.7363034219E+00 1.4473861813E-01 4.5524906005E+00 + 1.1877510997E+01 3.9849310917E+00 4.3884730770E+00 + 3.8699942714E+00 3.6929857734E+00 3.7185653936E+00 + 8.1264812091E+00 4.3679098214E+00 4.6806709245E+00 + 2.2764533803E-01 8.0337986962E+00 4.4351859026E+00 + 4.1244334423E+00 8.3569640426E+00 4.3073937760E+00 + 7.8213689575E+00 8.0758189052E+00 4.3371129603E+00 + 1.1961117349E+01 1.1938301466E+01 8.9244221972E+00 + 4.4611874711E+00 2.2017139132E-01 7.8245633247E+00 + 8.4441488180E+00 6.5178741292E-02 7.9472619383E+00 + 1.1885476790E+01 3.8523193487E+00 8.4006363208E+00 + 3.9105864529E+00 4.1159149144E+00 8.1047526656E+00 + 7.7399765250E+00 4.0192416915E+00 8.5942976670E+00 + 2.3862135524E-01 7.3831253888E+00 8.2676487056E+00 + 4.2212915675E+00 7.8927634916E+00 8.2869892208E+00 + 7.8911197277E+00 8.0571865857E+00 8.2163988510E+00 +:V: + -2.9455580268E-03 1.3632753220E-03 6.9511607010E-03 + 2.6470922913E-04 9.2693580843E-03 2.3036949164E-03 + 1.1318569314E-02 -3.4849044389E-03 -1.0696627595E-02 + -5.0211610217E-03 -6.7300118438E-03 -1.2915235838E-02 + 4.1276142435E-03 3.5748365024E-03 -1.6715701227E-03 + -1.0473177783E-02 -1.5926370333E-03 -1.3831799573E-03 + -1.6166147221E-02 -9.3986035358E-03 -3.2484766452E-04 + 4.6178367176E-03 -5.5220955621E-04 2.6987201859E-04 + 9.4049108814E-03 6.4895520398E-04 -5.9398180512E-03 + -9.4549224558E-03 -4.0392517144E-03 -1.3404882859E-02 + -1.6129960233E-03 -1.4832009661E-03 -9.1634165192E-03 + 3.4103955785E-03 2.3393873674E-03 -6.0552818015E-03 + 1.4485809423E-02 -2.8610006653E-03 3.3354358646E-03 + 1.1107208920E-02 -3.1196069804E-04 -2.4634975095E-03 + -1.3033915996E-02 1.0676096321E-02 -1.0237900928E-02 + -1.1776705366E-03 -1.2251709518E-02 -9.3809545077E-03 + -9.3199557699E-03 9.7696308451E-03 -2.5392318396E-03 + -3.5908255095E-03 -3.8985811768E-03 -9.3465909187E-03 + 7.7958726575E-03 -8.4125835663E-03 -3.1587020178E-03 + 9.4185196683E-03 3.0319584401E-03 -9.8926587874E-03 + -1.1325989025E-02 -2.4190807447E-03 -9.8438447684E-03 + 1.0804457597E-02 -5.9151944615E-03 -7.9368057569E-03 + -4.6381068640E-04 7.6174964637E-04 -9.8840458048E-03 + 1.6741071970E-03 -3.6310663756E-03 -5.0643626598E-03 + -2.1018251338E-03 -8.2698430910E-04 8.2941993508E-04 + -5.4679665816E-04 -3.8445504988E-03 -6.9318703231E-03 + -7.5178477622E-03 7.8116215267E-05 -4.2539011058E-03 + 8.9420327856E-03 -4.0442337243E-03 1.0856380300E-02 + -1.3485715632E-02 -1.4430630006E-03 5.5816344466E-03 + 1.4914374840E-02 -2.6907840406E-03 -1.3194047060E-02 + 8.5049805478E-03 2.0594510165E-03 -1.2328332091E-02 + -4.5024835354E-03 3.6643234003E-03 -8.7796721404E-03 + -3.9701005851E-07 1.6048356183E-03 -6.7204035962E-03 + -1.2727498893E-02 -1.0916565750E-03 -2.1005115764E-03 + -1.0019676755E-02 7.2699630684E-03 -8.7424633279E-03 + 6.0503770797E-03 1.2339525312E-03 -9.9663663206E-03 + 2.8266693804E-03 2.5102771820E-03 -6.4456967323E-03 + 1.2835364579E-02 6.2627277902E-03 -8.0543106567E-03 + -5.8181876949E-03 6.0815109095E-03 -9.1359396916E-03 + -8.1171137157E-03 -3.7081302359E-03 9.2149023957E-04 + -5.0138178102E-03 -9.1252466556E-03 -3.6690459143E-03 + 2.0846777197E-04 2.7477900142E-04 -4.9564855456E-03 + 5.1093232035E-04 -7.0644048808E-04 1.2393317846E-03 + 1.0315066420E-02 4.2630959717E-03 7.5206982431E-04 + 1.0644247280E-02 -3.7140523967E-03 9.7490088108E-03 + -9.3580890021E-03 8.2859972691E-03 -3.4534059830E-03 + -1.9459547944E-03 -1.3780404479E-03 -3.6182988637E-03 + 1.4052476148E-03 -7.3256065184E-03 7.3451090000E-03 + 1.6473307112E-02 -6.5856794310E-04 1.1644036175E-03 + -4.8468787028E-03 -3.6866401474E-04 -1.8676851986E-03 + 7.1877110301E-03 1.9229545011E-03 -8.5058612814E-04 + -8.6032230284E-04 -4.4140656199E-03 -3.5264707449E-04 + 1.0868412919E-02 5.4924879716E-03 -1.0188408835E-02 + -6.6431290769E-03 3.3797412311E-03 -4.2709872852E-03 + 8.5635363987E-04 1.3743802429E-03 1.4276735708E-03 + -1.1293135911E-03 -3.8334482990E-04 4.3325056607E-04 + -1.6391505284E-05 -1.1337416700E-03 -1.8315576824E-03 + -2.0618928890E-03 1.9394215190E-03 1.0247965376E-03 + -9.0604023829E-04 -9.7472554016E-04 1.8869192274E-03 + -2.6595827562E-03 7.3959063118E-04 -1.1194629774E-04 + 1.3183155639E-03 1.3751073033E-03 1.8355842293E-03 + -4.9240689172E-03 -6.1412421342E-04 1.8724902807E-03 + 7.0652192109E-04 -2.1727275683E-03 -1.2949211729E-03 + -6.2144926947E-05 -1.3567323711E-03 3.4678305445E-03 + 1.6587597483E-03 -3.3309760405E-05 2.3756709166E-03 + -2.3905388568E-03 2.2953523657E-04 3.3608599820E-03 + -1.2168282020E-03 -6.1387616082E-04 1.5541478656E-03 + -8.7734590995E-04 -1.1045481392E-03 -3.3435675817E-03 + 9.1320859453E-04 2.6457163694E-03 3.6054729756E-03 + 1.9185302509E-03 4.2073843512E-04 2.4339115447E-03 + 5.5224551063E-04 3.2601449909E-03 2.9971016834E-04 + -1.5080233799E-03 7.3084057709E-04 8.5988986178E-04 + -3.7075028905E-04 -7.0101681305E-04 6.1679101742E-03 + 3.7113425104E-03 2.1530917753E-03 -2.7735265975E-03 + 4.3760863104E-03 8.3210997775E-04 -1.2039811975E-03 + -9.7290296989E-04 -1.3303953299E-03 1.3069980804E-03 + -5.1329049103E-04 1.4739783719E-03 -5.8271205377E-04 + -2.1467967182E-03 2.7873956930E-04 3.0806971162E-03 + 1.8267077981E-03 -4.5093970384E-03 6.7354455720E-04 + 1.7370097117E-03 -8.9009823150E-04 5.9153305356E-04 + -5.9185379926E-04 4.4209323800E-04 5.6384967920E-04 +:F: + -3.6579467458E-02 -4.6948313605E-01 9.8382387592E-03 + 3.0144357131E-02 6.3916788296E-01 -3.1659211402E-01 + 4.2436015704E-02 2.2211224990E-01 -1.0730827609E-01 + 3.8848246230E-02 1.5924543456E-01 9.6625346751E-02 + -9.2688193773E-02 6.5384623414E-03 4.6620111839E-02 + -1.5406865523E-01 -1.2828622973E-01 1.3250647291E-02 + 5.4106155177E-01 -4.1029255604E-02 -9.4716910891E-02 + 2.1595844156E-01 7.9271701564E-02 -3.5300238171E-01 + 1.1853099317E-01 4.4629575682E-01 -3.6808362734E-01 + -5.3354287930E-02 1.2940595274E-01 1.9337173531E-01 + -1.3489841129E-02 2.6301829348E-02 4.7068898192E-02 + 1.5477082027E-01 3.0892301089E-01 -5.0916522884E-01 + 2.6075188108E-01 1.0663950299E-01 -8.9396866493E-02 + -1.5630011421E-01 -3.1870596989E-01 1.9691308498E-01 + 2.2359410749E-01 3.3031236938E-01 -3.5967213035E-01 + 3.4116557989E-03 -5.3737848693E-02 -1.0139189262E-01 + -1.1412306053E-02 1.1459625035E-01 -1.3664514656E-02 + -1.0462794236E-02 -1.1318603113E-01 -6.7815791923E-03 + 8.2191821072E-02 -2.6310238269E-03 -1.8244622092E-01 + -5.5752870267E-02 -7.2405504129E-02 1.9789541018E-02 + -4.3761178234E-01 1.6893983493E-01 -1.8538346470E-01 + 7.2259249497E-02 6.4041682269E-02 3.4056176270E-02 + -4.6213524543E-02 8.4608000361E-02 -4.2323122565E-02 + 1.6245027991E-01 -8.2346519874E-02 -2.4268804324E-03 + 1.3583291118E-01 -9.0990364703E-02 1.0172714125E-01 + -1.5109716691E-01 2.3932540470E-01 5.0726153216E-01 + -8.3247205790E-03 1.2681460110E-01 -5.5802218869E-02 + 2.5980546258E-01 3.2865038850E-01 8.9211087041E-02 + -3.1967857004E-01 -2.3443057551E-01 -9.8219400633E-02 + 2.3545116038E-01 -2.7887016671E-01 -2.9393774763E-01 + 3.3383083187E-01 -1.3504995366E-01 -5.2752254580E-01 + 1.2915699810E-02 -8.8345396337E-02 1.8519073961E-01 + -8.8956271438E-02 -1.4625640078E-01 -4.1542874605E-02 + 6.3798055558E-03 1.3257440638E-01 5.4251503268E-02 + 1.1391897203E-02 -5.0092092531E-02 -2.8267747738E-01 + 4.0691306486E-02 -1.2744397003E-01 -1.4488026423E-01 + 1.4177392541E-02 -9.1001282239E-02 -1.7600453662E-01 + 1.8963971993E-01 -8.6730973697E-02 -3.6017055513E-01 + -8.3404226815E-02 6.3474793636E-02 2.0227103390E-01 + 1.5807495132E-02 -1.4024262243E-01 1.7728264292E-02 + -1.1310892449E-01 -4.5886219418E-01 -2.1152661775E-01 + 6.9754814503E-02 8.9500678169E-02 6.1927839499E-03 + -5.8709548693E-02 1.6939845917E-03 -9.6882611868E-02 + 1.3530758904E-01 -1.1979630885E-01 -1.2663804097E-01 + 9.3985030292E-02 1.6056252402E-01 -9.2678188665E-03 + 3.4803767049E-02 1.2546319477E-01 5.3471231354E-02 + -1.7971361459E-01 -3.3123913662E-01 -6.9110663953E-02 + -8.3442152305E-02 -3.9928365893E-01 -2.3659592892E-02 + -1.8161481191E-01 -8.2487198840E-02 1.8033116966E-01 + 8.5978173158E-02 -2.9142301443E-01 -1.5918985993E-01 + -4.2131278128E-02 -2.9253012452E-02 6.2930728713E-02 + -6.1768990398E-02 -1.8414079794E-01 -1.4013689001E-01 + 1.3932511812E-01 -2.0870218434E-01 2.1365236660E-01 + -2.0714451993E-02 -2.6715525024E-02 -1.7408497087E-01 + 9.4783272141E-02 -1.5290568729E-01 -1.4463966698E-01 + 2.8159320809E-01 -3.5658155238E-01 8.0476669372E-02 + -3.7919620874E-01 8.4999106176E-02 4.2967562806E-01 + -2.6289600963E-01 6.9860365119E-01 6.6024787253E-01 + -4.7402582864E-02 -2.4707850162E-02 5.9896142841E-02 + 7.9782327332E-02 -5.7364584188E-02 2.3751569035E-01 + -2.4518250699E-01 -4.7404550756E-01 -2.0274707830E-01 + -1.7645963374E-03 -2.5868431313E-01 5.6389137050E-01 + -6.1792768267E-01 -1.9613191579E-01 6.7018776779E-01 + 2.0813104764E-02 1.3855420271E-01 1.3780941536E-02 + -2.3659116071E-01 1.0300624171E-01 2.7373955712E-01 + -1.5632904628E-01 -3.2263772901E-01 8.0133148292E-02 + -1.6126549673E-01 -2.5738671893E-01 3.3878739729E-02 + 1.3435446389E-01 5.9254818105E-01 2.7152840027E-01 + -1.2332463039E-01 -2.8854071098E-01 -1.2238501189E-01 + 4.7114087821E-02 1.4248668714E-01 2.6983485971E-01 + -3.9882936928E-01 2.2636747724E-01 -5.7748123054E-01 + -8.3282604420E-02 -4.6000132272E-02 -8.2848575034E-02 + -6.1455644294E-02 -1.4306923357E-01 7.9818089511E-02 + -4.7980609049E-02 2.9012924026E-01 2.6961599568E-01 + 4.1597930211E-01 3.6982716733E-01 2.0888367597E-01 + 1.2053111919E-01 -1.5038831590E-01 -2.8303456686E-01 + 2.2878902063E-01 3.9814117023E-01 1.1163728922E-01 + -2.2015093826E-02 1.2345094790E-01 -4.8286756356E-02 + -8.8188895491E-02 3.3506912009E-01 2.2118461851E-01 + 1.5385056578E-02 -1.4548268721E-02 -6.0043146388E-02 + 1.9361814511E-01 -3.1482221237E-02 3.7739611198E-01 +:STRIO: + -2.9058838699E+02 3.5039494385E+00 1.3803360229E+01 + 3.5039494385E+00 -1.1590214131E+02 6.0194534917E+00 + 1.3803360229E+01 6.0194534917E+00 -2.4166599257E+02 +:STRESS: + -2.4706405029E+02 -1.3719186381E+01 3.2560254347E+01 + -1.3719186381E+01 -3.5495568854E+02 -3.4653727390E+01 + 3.2560254347E+01 -3.4653727390E+01 -3.3669151178E+02 +:PRESIO: 2.1605217363E+02 +:PRES: 3.1290375020E+02 +:PRESIG: 2.1875282580E+02 +:MIND: +H - H: 1.0795147673E+00 +O - O: 3.2264001158E+00 +H - O: 1.2934624226E+00 +:MDSTEP: 31 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49934.3492419134 +:TEN: -2.4709927848E+01 +:KEN: 2.3427062903E-01 +:KENIG: 2.3719901189E-01 +:FEN: -2.4944198477E+01 +:UEN: -2.4725010472E+01 +:TSEN: -2.1918800489E-01 +:TENX: -2.4693141165E+01 +:R: + 1.1721959825E+01 2.4558435920E+00 2.0876012315E-02 + 3.9501908715E+00 1.5626618716E+00 1.1950064417E+01 + 9.3726840631E+00 5.7992614862E-01 1.0066761487E+01 + 1.1158426419E+01 4.7370923148E+00 9.7092535028E+00 + 4.5552352867E+00 6.1162547463E+00 1.0893566062E+01 + 7.0558464684E+00 5.7014867709E+00 1.0894149313E+01 + 9.7433276847E+00 8.1553726157E+00 1.1346721877E+01 + 4.1616534188E+00 9.4354575864E+00 1.1652865418E+01 + 8.9769192099E+00 8.7671885759E+00 1.0986625977E+01 + 1.0741285653E+01 1.0468596802E+00 1.3943159340E+00 + 3.8247430970E+00 1.3288149349E+00 2.0980377197E+00 + 8.1679553997E+00 8.8016390421E-01 3.4127986398E+00 + 1.3734649678E+00 5.0793471467E+00 3.7510945718E+00 + 5.6433289732E+00 5.8712872162E+00 2.7661244410E+00 + 6.0528275340E+00 6.6058929543E+00 2.0739294315E+00 + 1.1892486509E+01 7.7042913314E+00 2.4585825841E+00 + 2.8888365152E+00 1.0672649608E+01 2.8624109245E+00 + 7.4998972906E+00 9.2154075528E+00 1.9533589549E+00 + 8.2810478378E-01 1.3938749035E-01 7.1908753318E+00 + 5.2014707680E+00 1.9753348691E+00 5.9285076202E+00 + 7.2707985929E+00 4.0262100716E-01 6.7698425393E+00 + 1.2691434040E+00 4.7753322934E+00 6.2133451689E+00 + 3.9962830498E+00 5.4671245768E+00 5.9469349323E+00 + 7.9594973526E+00 5.2992862940E+00 6.6067529611E+00 + 1.1533418116E+01 9.7196063495E+00 7.0958495838E+00 + 4.1203151779E+00 8.5811182347E+00 5.8859976446E+00 + 7.0827114707E+00 9.2660457714E+00 6.8096788988E+00 + 8.8402643766E-01 9.7374767150E+00 5.7744196931E-01 + 2.7613557679E+00 1.0425150753E+01 2.7809283183E-02 + 9.2517281395E+00 1.1273352230E+01 1.0604327197E+01 + 4.5628378154E-01 3.4720429441E+00 1.0958976372E+01 + 3.3553960193E+00 3.0671751616E+00 9.9266109146E+00 + 8.1223498658E+00 2.9464562034E+00 1.0411633269E+01 + 1.0440112827E+01 5.9274466494E+00 1.0699494473E+01 + 2.8403901525E+00 7.6025555819E+00 1.0546177186E+01 + 8.5257194811E+00 6.6006760549E+00 1.0197857568E+01 + 3.5452884567E-01 1.1065160345E+01 2.6300004528E+00 + 5.2313481622E+00 1.1769115155E+01 2.9706989704E+00 + 7.3098046976E+00 1.1131669465E+01 1.8116469320E+00 + 1.0923589862E+01 2.0556822284E+00 3.0865923546E+00 + 3.5608237135E+00 2.4727490397E+00 3.2626995967E+00 + 7.9496739689E+00 2.4110071767E+00 2.5280386932E+00 + 2.4089358060E-01 6.2085112516E+00 3.5021365071E+00 + 5.1713418853E+00 7.2610533003E+00 3.4757086811E+00 + 9.1639298177E+00 5.9858991392E+00 4.4447834404E+00 + 1.0908583326E+01 1.1345880828E+01 6.7845727300E+00 + 3.9632706375E+00 1.0837129639E+01 6.8201532700E+00 + 8.2640545171E+00 1.0473839863E+01 8.2433223697E+00 + 2.1966616156E+00 2.5168018540E+00 7.1452967074E+00 + 3.4561134336E+00 2.9364467643E+00 7.1420221657E+00 + 8.8965321728E+00 2.8795052188E+00 7.0462881576E+00 + 5.1754652562E-02 6.1172748136E+00 7.2126450235E+00 + 5.2844459449E+00 7.4943460867E+00 5.7143638519E+00 + 7.1979469436E+00 6.9555701335E+00 6.8432728314E+00 + 1.0952188834E-01 1.8343948290E-01 4.1875778891E-01 + 3.8133760247E+00 2.0239159064E-02 2.2799507467E-01 + 8.1266579096E+00 1.1770601579E+01 1.1800228335E+01 + 1.1790290685E+01 4.0559645289E+00 1.4889696518E-01 + 3.8933573105E+00 3.8768103692E+00 4.5569098546E-01 + 7.6517628610E+00 4.1013581343E+00 1.5809642514E-01 + 1.7740940942E-01 8.2643366886E+00 4.5488096052E-01 + 3.3623843709E+00 7.9580076377E+00 3.4272124234E-01 + 8.1683972385E+00 7.7622784026E+00 1.1926919202E+01 + 1.1991613740E+01 1.1795616241E+01 4.6508631177E+00 + 4.2686362881E+00 1.1941334064E+01 4.4147448996E+00 + 7.7264100228E+00 1.4558963168E-01 4.5663588180E+00 + 1.1872451139E+01 3.9823268724E+00 4.3948851657E+00 + 3.8664194963E+00 3.6886093140E+00 3.7048714493E+00 + 8.1302069489E+00 4.3787240503E+00 4.6954874625E+00 + 2.3556234274E-01 8.0355736369E+00 4.4452912292E+00 + 4.1265915050E+00 8.3704602219E+00 4.3084591978E+00 + 7.8151323986E+00 8.0788160541E+00 4.3406309184E+00 + 1.1959572073E+01 1.1935371775E+01 8.9498536944E+00 + 4.4764619294E+00 2.2912585438E-01 7.8132170488E+00 + 8.4622975671E+00 6.8714899404E-02 7.9423634581E+00 + 1.1881504326E+01 3.8467948491E+00 8.4059374424E+00 + 3.9085390388E+00 4.1221034835E+00 8.1023849499E+00 + 7.7311265528E+00 4.0204261041E+00 8.6069741529E+00 + 2.4612046168E-01 7.3646475405E+00 8.2704881157E+00 + 4.2284515191E+00 7.8890925552E+00 8.2894083911E+00 + 7.8887383744E+00 8.0589985216E+00 8.2188321545E+00 +:V: + -2.9614527460E-03 8.3827617504E-04 6.9128128412E-03 + 2.9376675360E-04 9.9018378210E-03 1.9356764121E-03 + 1.1281524595E-02 -3.2170276220E-03 -1.0727380454E-02 + -4.9564946492E-03 -6.4844662682E-03 -1.2687969293E-02 + 3.9925090768E-03 3.5666683959E-03 -1.6070708896E-03 + -1.0563323509E-02 -1.7194063352E-03 -1.3611298206E-03 + -1.5424686751E-02 -9.3820147395E-03 -4.2701296832E-04 + 4.8166631784E-03 -4.6282396283E-04 -1.2772503334E-04 + 9.4717077919E-03 1.1444390439E-03 -6.3099124571E-03 + -9.4600449002E-03 -3.8572629734E-03 -1.3086802569E-02 + -1.6156928765E-03 -1.4378321252E-03 -9.0328176384E-03 + 3.5589589938E-03 2.6565870382E-03 -6.5722934703E-03 + 1.4660795020E-02 -2.7229596187E-03 3.2147888354E-03 + 1.0872122596E-02 -6.7000805396E-04 -2.2207369333E-03 + -1.2710178897E-02 1.0975253466E-02 -1.0584408093E-02 + -1.1635770174E-03 -1.2228759758E-02 -9.4029095421E-03 + -9.2677945209E-03 9.8277746013E-03 -2.5357378025E-03 + -3.5801442158E-03 -3.9893137461E-03 -9.2856328530E-03 + 7.8259233724E-03 -8.3646549859E-03 -3.3263688412E-03 + 9.2896475032E-03 2.9241191435E-03 -9.7974142234E-03 + -1.1732312527E-02 -2.2210383966E-03 -9.9554735140E-03 + 1.0810157265E-02 -5.7972061463E-03 -7.8401803897E-03 + -5.1568740440E-04 8.4892540059E-04 -9.8574811541E-03 + 1.8411814019E-03 -3.6863484460E-03 -5.0183056964E-03 + -1.9373876535E-03 -9.1234305397E-04 9.3208967319E-04 + -7.1247461214E-04 -3.5547152611E-03 -6.2982263638E-03 + -7.4715919511E-03 2.1469417181E-04 -4.2788452333E-03 + 9.1699967400E-03 -3.6462845933E-03 1.0891009264E-02 + -1.3735193264E-02 -1.6952114674E-03 5.4333583348E-03 + 1.5058148758E-02 -2.9747924536E-03 -1.3412474357E-02 + 8.8090473526E-03 1.8983713918E-03 -1.2802845579E-02 + -4.4622978688E-03 3.5328692610E-03 -8.5035568798E-03 + -9.9836679544E-05 1.4287794940E-03 -6.7114437952E-03 + -1.2624228097E-02 -9.4545542447E-04 -2.0267963785E-03 + -9.9285003946E-03 7.1668610856E-03 -8.9838210610E-03 + 6.0418799618E-03 1.0789693309E-03 -1.0050630316E-02 + 2.8232251131E-03 2.3895433497E-03 -6.5866942074E-03 + 1.2949313492E-02 6.1312131247E-03 -8.3799671451E-03 + -5.8729269862E-03 6.1022889438E-03 -8.8399010977E-03 + -8.0427597829E-03 -3.8399999940E-03 9.2937661329E-04 + -5.1042802594E-03 -9.5703578723E-03 -3.8743090615E-03 + 2.8432467190E-04 3.7460226216E-04 -4.9162615277E-03 + 4.4441974847E-04 -7.0427278023E-04 1.1267780684E-03 + 1.0393546236E-02 4.1019388155E-03 6.0691387400E-04 + 1.0676551984E-02 -3.5038578390E-03 9.6741189931E-03 + -9.2368927310E-03 8.3579236662E-03 -3.3594065144E-03 + -2.1344412354E-03 -1.7356871628E-03 -3.6663464752E-03 + 1.3057294189E-03 -7.7010461559E-03 7.2751925781E-03 + 1.6142354277E-02 -7.5596780479E-04 1.3590302390E-03 + -4.7052197552E-03 -6.8260944631E-04 -2.0302425850E-03 + 7.0866036626E-03 1.8796129396E-03 -7.6916979531E-04 + -9.2137347819E-04 -4.5886369578E-03 -5.1438418298E-04 + 1.0950058663E-02 5.2208109346E-03 -9.8694781043E-03 + -6.6155896886E-03 3.3242163535E-03 -4.4313809796E-03 + 8.6480607315E-04 1.3419355956E-03 1.3963365413E-03 + -1.0815123929E-03 -4.3139206548E-04 4.3943028734E-04 + -6.6248023440E-05 -1.1142591870E-03 -1.7617001398E-03 + -2.0839582737E-03 2.0222803730E-03 1.1073544263E-03 + -9.0609221136E-04 -9.7059618776E-04 1.8822702602E-03 + -2.6288660374E-03 7.2564488696E-04 -7.8121022482E-05 + 1.2734663054E-03 1.2992995933E-03 1.7918936571E-03 + -4.8890339484E-03 -6.4608143138E-04 1.9361699126E-03 + 6.1234811721E-04 -2.1851094478E-03 -1.1916695185E-03 + -5.8424285206E-05 -1.3279479630E-03 3.4438795505E-03 + 1.6145296650E-03 -1.9186157002E-05 2.3937684423E-03 + -2.3948377223E-03 1.8380371953E-04 3.3458049549E-03 + -1.2303805274E-03 -6.4486040726E-04 1.5465221975E-03 + -8.5170133069E-04 -1.0139735674E-03 -3.2817662929E-03 + 8.8871199562E-04 2.5854746865E-03 3.5607574854E-03 + 1.9108915139E-03 4.3706017559E-04 2.4521316589E-03 + 4.9143195686E-04 3.2688181937E-03 2.1388913844E-04 + -1.5087059226E-03 7.1860530234E-04 8.4187413723E-04 + -3.7668174640E-04 -7.1619623209E-04 6.1327560294E-03 + 3.6772634876E-03 2.1784685419E-03 -2.7159381295E-03 + 4.4010486210E-03 8.7803412295E-04 -1.1689098773E-03 + -9.4731319071E-04 -1.3434767066E-03 1.2555404603E-03 + -4.7628912644E-04 1.5205228924E-03 -5.6450478602E-04 + -2.1343065031E-03 2.9453206345E-04 3.0502461616E-03 + 1.8012475924E-03 -4.4292292714E-03 7.0000709149E-04 + 1.7269351970E-03 -8.8557179908E-04 5.7889241256E-04 + -5.6069144306E-04 4.3433395940E-04 6.1207803787E-04 +:F: + -2.9351956196E-02 -4.4898597939E-01 1.0527462712E-02 + 2.5032715942E-02 6.0661311587E-01 -3.1003776428E-01 + 3.5998573581E-02 2.1092676618E-01 -8.4044619447E-02 + 1.2336406590E-02 1.9256486488E-01 1.4365191506E-01 + -9.5466825684E-02 2.4530419170E-02 4.7020996611E-02 + -1.4030658102E-01 -1.1802283976E-01 8.4012017965E-03 + 5.7432938876E-01 -4.9363747740E-02 -9.1550615888E-02 + 1.9741447102E-01 7.3019736837E-02 -3.5231443647E-01 + 1.2058692250E-01 4.4524324669E-01 -3.6746752589E-01 + -7.6460303401E-02 1.4345217843E-01 2.0254135787E-01 + -1.1905991322E-02 3.5641558983E-02 6.8775845222E-02 + 1.5359069926E-01 2.8638118918E-01 -4.8975626339E-01 + 2.3607746777E-01 1.0291619241E-01 -8.3096313561E-02 + -1.2099455674E-01 -3.2353561644E-01 2.0439071171E-01 + 1.8713792933E-01 3.3923930508E-01 -3.8869312657E-01 + 6.6797631281E-03 -6.1733254050E-02 -5.7484552432E-02 + -1.4564932531E-02 1.1375175373E-01 -1.2517894841E-02 + -1.6330132994E-02 -9.8316731594E-02 -3.8543165239E-03 + 7.0883995406E-02 -1.9309663549E-02 -1.5675663987E-01 + -5.3757654622E-02 -8.1130057458E-02 2.3724057920E-02 + -4.3127125531E-01 1.5321562698E-01 -1.3925482275E-01 + 7.5809862492E-02 7.0783830845E-02 3.6883497574E-02 + -5.2182672824E-02 8.0515613557E-02 -3.6483015129E-02 + 1.5674670475E-01 -6.2547163128E-02 1.9886738860E-02 + 1.3046756433E-01 -7.1726885162E-02 9.1879990385E-02 + -1.5122177691E-01 2.2826642093E-01 5.3380126984E-01 + -5.1773990893E-03 1.1764805469E-01 -4.2960571215E-02 + 2.6070263645E-01 3.2911784691E-01 1.1109049542E-01 + -2.9717594886E-01 -2.3347179022E-01 -9.4855100171E-02 + 2.1121009522E-01 -2.6175213212E-01 -2.6384317798E-01 + 3.1676059733E-01 -1.2580563253E-01 -4.7571078839E-01 + 1.2497739678E-03 -9.9214731063E-02 1.9495146303E-01 + -8.8311195794E-02 -1.4709922215E-01 -2.8264949424E-02 + 1.5257367063E-02 1.1411161806E-01 5.0343062239E-02 + 2.3248406087E-02 -4.0904501660E-02 -2.5915922148E-01 + 2.1389039281E-02 -1.3308077127E-01 -1.3254115091E-01 + 1.5762609029E-02 -9.2179014240E-02 -1.5761262867E-01 + 1.7731848387E-01 -6.7770842383E-02 -3.2315453384E-01 + -8.8438452998E-02 5.1189199412E-02 2.0883932927E-01 + 1.3129378168E-02 -1.4216087985E-01 8.0920468077E-03 + -1.1214727331E-01 -4.5107388731E-01 -2.0120998380E-01 + 6.8129541481E-02 9.1952813580E-02 2.2461433959E-03 + -5.3335020600E-02 -6.8468547087E-03 -8.7938138559E-02 + 1.3625370591E-01 -1.1307001564E-01 -1.2251930420E-01 + 9.9465617549E-02 1.6672651487E-01 2.0528774097E-04 + 6.1794954074E-02 1.0851672019E-01 7.0013895085E-02 + -1.8112297110E-01 -3.2389577463E-01 -6.2723816741E-02 + -7.6023555759E-02 -3.6348426695E-01 -7.2208374698E-03 + -1.9807946971E-01 -9.9545018948E-02 1.8147520767E-01 + 1.0467895887E-01 -2.7292569431E-01 -1.5442623010E-01 + -4.6359560484E-02 -2.3463478799E-02 7.1346107707E-02 + -5.8042810086E-02 -1.8339368104E-01 -1.5267891513E-01 + 1.4494275170E-01 -2.0548622217E-01 2.2483201959E-01 + -1.4986830072E-02 -2.9124575614E-02 -1.6635000198E-01 + 1.1173650212E-01 -1.6717377461E-01 -1.5435174095E-01 + 2.8079122690E-01 -3.6266104541E-01 5.0960304527E-02 + -3.2845998786E-01 7.5928627320E-02 3.7383492341E-01 + -2.5862440370E-01 6.7136603784E-01 6.1272271324E-01 + -4.5200222237E-02 -1.5649475646E-02 6.5593929438E-02 + 8.5517236177E-02 -6.5124513987E-02 2.3011712362E-01 + -2.5623730517E-01 -4.6000373350E-01 -2.2981730999E-01 + -1.3919746087E-03 -2.5611486841E-01 5.2770415913E-01 + -6.4398538414E-01 -1.9950298039E-01 6.6061235748E-01 + 2.5572006654E-02 1.3148375522E-01 -1.3230323207E-03 + -2.2154188729E-01 9.3613918065E-02 2.2340905020E-01 + -1.4693088040E-01 -3.0167086805E-01 4.7450124576E-02 + -1.5402127552E-01 -2.4360952923E-01 1.5718754843E-02 + 1.3982868903E-01 5.7804050912E-01 2.6459302170E-01 + -1.3096627123E-01 -2.9625364862E-01 -1.4523704850E-01 + 3.9244451627E-02 1.3129789570E-01 2.3495490182E-01 + -4.0632789116E-01 2.2700798571E-01 -6.0740039604E-01 + -7.9286736750E-02 -5.3155030611E-02 -8.5075966249E-02 + -6.0128644547E-02 -1.4295796690E-01 4.7768646822E-02 + -5.8289035876E-02 2.8752906033E-01 2.6464830127E-01 + 3.8120789251E-01 3.6485335981E-01 1.6566824201E-01 + 1.4318714510E-01 -1.6974457706E-01 -3.1311060167E-01 + 2.4312506586E-01 4.1040565231E-01 8.7103707253E-02 + -1.8788792029E-02 1.2844143112E-01 -7.0551074487E-02 + -8.7124046886E-02 3.4292332698E-01 2.2183184039E-01 + 1.8076551292E-02 -1.1605515550E-02 -5.8977128785E-02 + 1.8764671865E-01 -3.3567693144E-02 3.6271335080E-01 +:STRIO: + -2.8899543471E+02 3.3196815925E+00 1.4759758711E+01 + 3.3196815925E+00 -1.1647601091E+02 7.3869267118E+00 + 1.4759758711E+01 7.3869267118E+00 -2.4060207219E+02 +:STRESS: + -2.5225793985E+02 -1.4462517936E+01 3.2481901729E+01 + -1.4462517936E+01 -3.5387427208E+02 -3.2741902990E+01 + 3.2481901729E+01 -3.2741902990E+01 -3.3596091970E+02 +:PRESIO: 2.1535783927E+02 +:PRES: 3.1403104388E+02 +:PRESIG: 2.1804981226E+02 +:MIND: +H - H: 1.0446864491E+00 +O - O: 3.2016375177E+00 +H - O: 1.3293686232E+00 +:MDSTEP: 32 +:MDTM: 22.01 +:TWIST: 0 +:TEL: 50000 +:TIO: 49698.706946486 +:TEN: -2.4719634191E+01 +:KEN: 2.3316509607E-01 +:KENIG: 2.3607965977E-01 +:FEN: -2.4952799287E+01 +:UEN: -2.4723648313E+01 +:TSEN: -2.2915097424E-01 +:TENX: -2.4699580874E+01 +:R: + 1.1709692803E+01 2.4582515522E+00 4.9375513725E-02 + 3.9514592092E+00 1.6048610688E+00 1.1957316156E+01 + 9.4192382826E+00 5.6716563134E-01 1.0022378048E+01 + 1.1138038527E+01 4.7108299492E+00 9.6573240540E+00 + 4.5714588762E+00 6.1310035280E+00 1.0887055720E+01 + 7.0120078541E+00 5.6941295535E+00 1.0888562153E+01 + 9.6811276740E+00 8.1166116776E+00 1.1344749853E+01 + 4.1819535276E+00 9.4337210961E+00 1.1651519269E+01 + 9.0162153834E+00 8.7729390301E+00 1.0959779125E+01 + 1.0702140228E+01 1.0313048793E+00 1.3408806942E+00 + 3.8180600840E+00 1.3229752283E+00 2.0609901565E+00 + 8.1829728190E+00 8.9177338281E-01 3.3845863659E+00 + 1.4344046435E+00 5.0683703761E+00 3.7641433983E+00 + 5.6878313907E+00 5.8677743003E+00 2.7574525939E+00 + 6.0009078160E+00 6.6518914000E+00 2.0294258353E+00 + 1.1887709094E+01 7.6537753979E+00 2.4197166753E+00 + 2.8506270645E+00 1.0713396570E+01 2.8519366729E+00 + 7.4851120862E+00 9.1987460852E+00 1.9151009547E+00 + 8.6050601829E-01 1.0488717450E-01 7.1768086203E+00 + 5.2396112106E+00 1.9871909566E+00 5.8882056994E+00 + 7.2214674894E+00 3.9382880586E-01 6.7285102058E+00 + 1.3138486475E+00 4.7516174129E+00 6.1811360412E+00 + 3.9940373921E+00 5.4708088421E+00 5.9062454514E+00 + 7.9674463128E+00 5.2839560450E+00 6.5861280326E+00 + 1.1525741371E+01 9.7156813128E+00 7.0999028673E+00 + 4.1170284037E+00 8.5670070861E+00 5.8612966748E+00 + 7.0519227200E+00 9.2672039628E+00 6.7919536480E+00 + 9.2240594014E-01 9.7232231138E+00 6.2256237264E-01 + 2.7040865866E+00 1.0417624486E+01 4.9969388575E-02 + 9.3142466998E+00 1.1260489337E+01 1.0548464931E+01 + 4.9330695238E-01 3.4795698256E+00 1.0905132134E+01 + 3.3370179989E+00 3.0814966967E+00 9.8920371419E+00 + 8.1217330739E+00 2.9519991979E+00 1.0383921954E+01 + 1.0388147094E+01 5.9238177651E+00 1.0691262946E+01 + 2.7995471594E+00 7.6319818390E+00 1.0508568164E+01 + 8.5506567494E+00 6.6048107532E+00 1.0156148895E+01 + 3.6619485641E-01 1.1074788711E+01 2.6025019395E+00 + 5.2851012034E+00 1.1794212877E+01 2.9354283684E+00 + 7.2854073134E+00 1.1156924929E+01 1.7757200275E+00 + 1.0890490988E+01 2.0395337591E+00 3.0904394424E+00 + 3.5395373266E+00 2.4322772869E+00 3.2462723633E+00 + 7.9510037230E+00 2.4127642486E+00 2.5077930419E+00 + 2.4260007799E-01 6.2055943014E+00 3.5065732088E+00 + 5.2144717262E+00 7.2776866765E+00 3.4779234885E+00 + 9.2081397792E+00 5.9718542436E+00 4.4846331848E+00 + 1.0870678896E+01 1.1380561050E+01 6.7708977498E+00 + 3.9540569555E+00 1.0829226179E+01 6.8049050012E+00 + 8.2692560803E+00 1.0441271978E+01 8.2732732621E+00 + 2.2626935543E+00 2.5134562043E+00 7.1513171654E+00 + 3.4369755147E+00 2.9329997381E+00 7.1332998328E+00 + 8.9256151396E+00 2.8871930373E+00 7.0432858837E+00 + 4.7824268337E-02 6.0979466159E+00 7.2101708244E+00 + 5.3298883749E+00 7.5153731759E+00 5.6742331763E+00 + 7.1706613732E+00 6.9691953315E+00 6.8246320666E+00 + 1.1311690437E-01 1.8891815060E-01 4.2446429986E-01 + 3.8090033730E+00 1.8355923380E-02 2.2982009102E-01 + 8.1262887826E+00 1.1766034012E+01 1.1793081142E+01 + 1.1781630744E+01 4.0644913440E+00 1.5363786904E-01 + 3.8896117257E+00 3.8728077405E+00 4.6346358161E-01 + 7.6409591921E+00 4.1043281015E+00 1.5784205759E-01 + 1.8257994487E-01 8.2695539308E+00 4.6219472360E-01 + 3.3422452385E+00 7.9552712803E+00 3.5085126081E-01 + 8.1707309085E+00 7.7532191265E+00 1.1922204085E+01 + 1.1991380574E+01 1.1790184734E+01 4.6650486289E+00 + 4.2752218849E+00 1.1941282462E+01 4.4246706805E+00 + 7.7165022459E+00 1.4625835777E-01 4.5801546349E+00 + 1.1867337873E+01 3.9795992087E+00 4.4012601473E+00 + 3.8629521708E+00 3.6846019614E+00 3.6914308485E+00 + 8.1338293240E+00 4.3892872363E+00 4.7101122454E+00 + 2.4344511393E-01 8.0374124297E+00 4.4554608007E+00 + 4.1284967367E+00 8.3839915293E+00 4.3091622701E+00 + 7.8088945625E+00 8.0817605312E+00 4.3440738069E+00 + 1.1958002841E+01 1.1932379759E+01 8.9751295085E+00 + 4.4915920957E+00 2.3818356758E-01 7.8021072022E+00 + 8.4805378968E+00 7.2438568587E-02 7.9375970703E+00 + 1.1877644144E+01 3.8412111143E+00 8.4110174742E+00 + 3.9066483636E+00 4.1284870153E+00 8.1000851849E+00 + 7.7223294926E+00 4.0216769635E+00 8.6195179401E+00 + 2.5351456507E-01 7.3465033046E+00 8.2734365565E+00 + 4.2355703420E+00 7.8854413407E+00 8.2917756623E+00 + 7.8864837769E+00 8.0607777781E+00 8.2214596804E+00 +:V: + -2.9870066065E-03 4.5351301759E-04 6.8917669790E-03 + 3.2246375133E-04 1.0289206489E-02 1.6930678122E-03 + 1.1257357806E-02 -2.9836881401E-03 -1.0729448672E-02 + -4.9720497472E-03 -6.2844900053E-03 -1.2489768713E-02 + 3.9340830717E-03 3.5424375314E-03 -1.5803086470E-03 + -1.0619547141E-02 -1.7777453710E-03 -1.3587616853E-03 + -1.4709656296E-02 -9.4586880486E-03 -4.2297832014E-04 + 4.9695709809E-03 -3.9709090217E-04 -3.5909525726E-04 + 9.3989243091E-03 1.6487804286E-03 -6.6483981449E-03 + -9.4978094295E-03 -3.7381491899E-03 -1.2848730866E-02 + -1.6181265959E-03 -1.4232484851E-03 -8.9409727334E-03 + 3.7026396987E-03 2.9025826487E-03 -6.9728951283E-03 + 1.4755738277E-02 -2.6453559109E-03 3.1209405783E-03 + 1.0712781344E-02 -9.6662502295E-04 -2.0310684504E-03 + -1.2478581062E-02 1.1166807113E-02 -1.0838740709E-02 + -1.1738063614E-03 -1.2180075630E-02 -9.3951614082E-03 + -9.2415576220E-03 9.8117576147E-03 -2.5303948536E-03 + -3.5735432527E-03 -4.0079408381E-03 -9.2153248872E-03 + 7.8556654674E-03 -8.3065889166E-03 -3.4078335040E-03 + 9.2198375850E-03 2.8801463628E-03 -9.7232880965E-03 + -1.1949575735E-02 -2.0961548198E-03 -9.9913092683E-03 + 1.0804624737E-02 -5.7127687691E-03 -7.7662623150E-03 + -5.4064088062E-04 8.9787467780E-04 -9.8189164623E-03 + 1.9143758543E-03 -3.6935743310E-03 -4.9618184416E-03 + -1.8574033711E-03 -9.7056670662E-04 9.7608373024E-04 + -8.4460980879E-04 -3.3472419557E-03 -5.7999873392E-03 + -7.4516592941E-03 3.1663895723E-04 -4.3048751816E-03 + 9.2898084651E-03 -3.3506502144E-03 1.0891984658E-02 + -1.3852473950E-02 -1.8073428339E-03 5.3290355951E-03 + 1.5134152005E-02 -3.1939416263E-03 -1.3483906876E-02 + 9.0505030773E-03 1.7775197133E-03 -1.3129250655E-02 + -4.4423640481E-03 3.4388357107E-03 -8.3222675069E-03 + -1.3908852678E-04 1.3043341185E-03 -6.6768933135E-03 + -1.2539008674E-02 -8.6161459747E-04 -1.9843116419E-03 + -9.8788618491E-03 7.0815390068E-03 -9.1136198078E-03 + 6.0291932115E-03 9.5562999839E-04 -1.0105163380E-02 + 2.8191171646E-03 2.3102363068E-03 -6.6244864510E-03 + 1.3010281043E-02 6.0378352911E-03 -8.5580386183E-03 + -5.9000856333E-03 6.0757579821E-03 -8.6546157976E-03 + -7.9965515884E-03 -3.8928707726E-03 9.2777274676E-04 + -5.2341330630E-03 -1.0050470781E-02 -4.0480773735E-03 + 3.1724987568E-04 4.5019928536E-04 -4.9093558532E-03 + 3.9891012993E-04 -7.1381549585E-04 1.0478281325E-03 + 1.0425211998E-02 3.9825683602E-03 4.9706734351E-04 + 1.0698513576E-02 -3.3606947326E-03 9.5930979146E-03 + -9.1696121548E-03 8.3527885824E-03 -3.3157044652E-03 + -2.2505561032E-03 -1.9522715000E-03 -3.6857150119E-03 + 1.2499273513E-03 -7.9316036752E-03 7.2499818282E-03 + 1.5795941780E-02 -8.7841010915E-04 1.4267223633E-03 + -4.5708777831E-03 -9.0915132338E-04 -2.2007812073E-03 + 7.0358805553E-03 1.8403509027E-03 -7.3676770218E-04 + -9.6664677785E-04 -4.7157588398E-03 -6.7255630752E-04 + 1.1025289935E-02 5.0029221635E-03 -9.6380542446E-03 + -6.6058083732E-03 3.2480551555E-03 -4.5172229208E-03 + 8.7129275641E-04 1.3187320225E-03 1.3744807494E-03 + -1.0494430486E-03 -4.6704499564E-04 4.3690533859E-04 + -1.0088173685E-04 -1.0981020024E-03 -1.7153331940E-03 + -2.0953005872E-03 2.0804751003E-03 1.1672103985E-03 + -9.0433070861E-04 -9.5926879246E-04 1.8688047474E-03 + -2.6042844420E-03 7.1186996487E-04 -5.1296166683E-05 + 1.2319984881E-03 1.2444258468E-03 1.7583486773E-03 + -4.8502637379E-03 -6.6918449513E-04 1.9698151447E-03 + 5.3709590591E-04 -2.1933402227E-03 -1.1123166281E-03 + -5.5641358675E-05 -1.3069845646E-03 3.4203877880E-03 + 1.5804898828E-03 -1.2108192487E-05 2.3973503659E-03 + -2.3927109779E-03 1.4495682883E-04 3.3451233976E-03 + -1.2389417368E-03 -6.6603994620E-04 1.5387536121E-03 + -8.2407180427E-04 -9.2412064852E-04 -3.2214078353E-03 + 8.6904728396E-04 2.5398093096E-03 3.5227599864E-03 + 1.9010810559E-03 4.5001473689E-04 2.4599967816E-03 + 4.4545762809E-04 3.2688744860E-03 1.4859286537E-04 + -1.4963347127E-03 7.1608106822E-04 8.2635029335E-04 + -3.7142307773E-04 -7.2236617044E-04 6.1000676039E-03 + 3.6501172936E-03 2.1872848977E-03 -2.6644958791E-03 + 4.4039716718E-03 9.0882647603E-04 -1.1461052567E-03 + -9.2913051216E-04 -1.3601546675E-03 1.2142079470E-03 + -4.4548639226E-04 1.5591268921E-03 -5.4026856057E-04 + -2.1249664633E-03 3.0101278328E-04 3.0222811712E-03 + 1.7864955307E-03 -4.3598355143E-03 7.2097877387E-04 + 1.7137837720E-03 -8.7816853429E-04 5.7469250939E-04 + -5.3724527307E-04 4.3107053852E-04 6.4006987263E-04 +:F: + -5.0484416703E-02 -2.2669147494E-01 3.2086510404E-02 + 2.9490264702E-02 1.9815891938E-01 -9.9698790316E-02 + 5.1679345061E-02 1.6745048325E-01 -4.3945313077E-02 + -9.7479620139E-02 8.8519271720E-02 6.2384760872E-02 + 3.7654705948E-02 -2.6364137743E-02 -1.7970809145E-02 + -8.2251109599E-02 -5.8223639282E-03 -1.9955139543E-02 + 5.2064090756E-01 -1.9593295980E-01 9.3789564814E-02 + 1.3077926574E-01 3.8709637925E-02 -6.1312925087E-02 + -1.4048313303E-01 4.6641792562E-01 -3.0860548258E-01 + -1.0043111704E-01 2.4032251288E-02 6.9897486134E-02 + -1.1151448931E-02 -2.6324423637E-02 -9.8391712647E-03 + 1.4359259943E-01 1.8260256341E-01 -3.0000634201E-01 + 1.0293305662E-01 3.7689621825E-03 -4.6826612833E-02 + -3.6862233857E-02 -2.1260171583E-01 1.0773868901E-01 + 7.8133007191E-02 1.2915947597E-01 -1.8700687846E-01 + -3.8384817146E-02 6.7525849184E-03 -3.7671609905E-02 + -4.6090916527E-02 -2.8401956228E-02 -7.3479242357E-03 + -1.3397020260E-02 1.8908684448E-02 2.1496989978E-02 + 7.2781079121E-02 2.5817469685E-02 -2.6904008500E-02 + 3.7048690277E-02 3.6683747335E-02 -5.2103425107E-03 + -9.1697384325E-02 4.3506815484E-02 -3.9941689844E-02 + 3.9599806379E-02 1.2450892067E-02 3.9394608635E-03 + 1.7565974734E-03 1.6516428659E-02 -9.0460511221E-03 + -5.0279694343E-03 6.9591310374E-03 2.2585190631E-02 + -1.0438836579E-02 -4.2560769537E-02 -2.7111600848E-03 + -9.2410903169E-02 1.0012153959E-01 2.8074613941E-01 + -4.5894531724E-02 6.6437327666E-02 -5.2989431270E-02 + 5.8981134848E-02 1.5525322887E-01 1.6848836107E-02 + -7.0899361913E-02 1.4084917605E-02 -2.8018229085E-02 + 9.8666389637E-02 -1.6309645711E-01 -1.8821727562E-02 + 2.1542901943E-01 -6.7473628887E-02 -2.5408084254E-01 + -1.7448812140E-02 -2.7352441409E-02 2.9448475779E-02 + 1.7233722686E-02 -5.8023102556E-02 1.2040600759E-02 + -9.7390928356E-03 2.4281118862E-02 1.8504601458E-03 + -4.9874205824E-02 -2.8035008127E-02 -7.6157407753E-02 + 2.6023176768E-02 -7.4124820781E-02 -8.1064137201E-02 + 9.6344752278E-03 -2.1403876831E-02 1.3967387352E-02 + 8.1337859862E-02 -2.7519431725E-02 -9.1154593957E-02 + -2.7993890666E-02 -2.7738126736E-02 1.8781226612E-02 + -2.4014363230E-02 3.4836419349E-03 -1.7972213960E-04 + -1.7831066505E-01 -5.1506539465E-01 -1.5322353453E-01 + -6.1841316776E-03 4.7051409341E-02 -4.6913041054E-02 + -2.2582940200E-02 -1.8312802667E-02 -3.9641180964E-02 + 4.0590921152E-02 -5.2036399772E-02 -6.6121160467E-02 + 6.3372043651E-02 4.7692912980E-02 -3.2429914266E-02 + -4.8980282149E-02 -2.0814837388E-02 -3.1093830603E-02 + -5.0449508373E-02 -8.2025599955E-02 -1.4262539570E-02 + -8.2480754552E-03 -1.3645282751E-01 4.6614910767E-02 + -2.3194352190E-01 -1.2732538255E-01 -4.5144975390E-02 + 8.0106064517E-02 -1.3853061392E-01 -1.7288563366E-01 + 3.8122326809E-02 -2.4694862259E-02 -2.2540117715E-02 + -3.3280600638E-02 -9.6224453818E-02 -1.3503877931E-01 + 1.1595524239E-01 -1.2214891744E-01 7.3046219047E-02 + -4.4248912341E-02 -6.8023801864E-02 -3.7912592488E-02 + 5.9657010772E-02 -3.7640933391E-02 -2.6383825986E-02 + 7.3448998842E-02 -1.8154974508E-01 -4.6240036184E-02 + -1.6771732958E-01 5.0134620351E-02 1.2011069913E-01 + -9.3699905124E-02 3.3825903108E-01 3.3619140363E-01 + -1.3278907020E-02 8.6593559157E-02 -8.2874310227E-02 + 2.0336124605E-02 -6.3000493710E-02 1.4227306087E-01 + -2.1332542927E-01 -1.9687968901E-01 -7.9913689864E-02 + 9.9972711226E-02 -1.3027286472E-01 1.2661051131E-01 + -3.6449379031E-01 -1.1810284037E-01 3.5256683126E-01 + 8.4294784466E-03 4.2919241791E-02 -1.4087511696E-02 + -1.1151694416E-01 4.7757034758E-03 4.7620769129E-02 + -4.3417702799E-02 -2.3110734286E-01 2.5088408651E-01 + -8.0378328591E-02 -1.1544725609E-01 1.6709072286E-02 + 1.7274046182E-01 6.0007454113E-01 2.8741663009E-01 + -6.5491145446E-02 -1.1193678398E-01 -6.4676262598E-02 + -2.1699577624E-03 9.2244725269E-02 1.0205597816E-01 + -1.9898916240E-01 7.4680490745E-02 -2.9687655422E-01 + 1.1546862336E-01 8.3583232727E-02 -5.7098097664E-02 + 9.9867425485E-02 -1.0274085084E-02 5.4193569746E-02 + 1.2649791154E-02 3.7751647420E-02 2.1327787734E-01 + 6.5267069733E-02 1.5169157263E-01 4.9428016807E-02 + 2.6904790992E-02 -1.8992032716E-01 -1.5618759196E-01 + 1.4890246515E-01 2.7581737365E-01 2.0388523627E-01 + -4.5507445151E-02 -9.6255380277E-03 -4.4390837475E-02 + 4.4180478721E-02 2.3131600775E-01 1.3935990653E-01 + -4.5210939071E-02 3.4848192617E-02 5.2833571513E-02 + 9.2513676762E-02 2.7369208037E-02 8.9722230640E-02 +:STRIO: + -2.8691564976E+02 3.0263239379E+00 1.5416380674E+01 + 3.0263239379E+00 -1.1683460210E+02 8.4595401396E+00 + 1.5416380674E+01 8.4595401396E+00 -2.3927441784E+02 +:STRESS: + -1.9334482883E+02 -6.0311852138E+00 1.1008123537E+01 + -6.0311852138E+00 -2.7229409455E+02 -4.0063811125E+00 + 1.1008123537E+01 -4.0063811125E+00 -2.7401943256E+02 +:PRESIO: 2.1434155656E+02 +:PRES: 2.4655278531E+02 +:PRESIG: 2.1702082602E+02 +:MIND: +H - H: 1.0104832553E+00 +O - O: 3.1772087938E+00 +H - O: 1.3678743834E+00 +:MDSTEP: 33 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 50000 +:TIO: 49633.9310053878 +:TEN: -2.4721068952E+01 +:KEN: 2.3286119503E-01 +:KENIG: 2.3577195997E-01 +:FEN: -2.4953930147E+01 +:UEN: -2.4724779173E+01 +:TSEN: -2.2915097424E-01 +:TENX: -2.4698862202E+01 +:R: + 1.1697262434E+01 2.4595933622E+00 7.7859034641E-02 + 3.9528570903E+00 1.6477358570E+00 1.1964063167E+01 + 9.4657629895E+00 5.5525619556E-01 9.9780474582E+00 + 1.1117316146E+01 4.6851304253E+00 9.6059846645E+00 + 4.5877633661E+00 6.1455445928E+00 1.0880499637E+01 + 6.9680411358E+00 5.6867878838E+00 1.0882914698E+01 + 9.6217042062E+00 8.0771655849E+00 1.1343224576E+01 + 4.2027431967E+00 9.4321743297E+00 1.1649896319E+01 + 9.0546320976E+00 8.7808211453E+00 1.0931655195E+01 + 1.0662755156E+01 1.0159516359E+00 1.2880790981E+00 + 3.8113639819E+00 1.3170471255E+00 2.0241113014E+00 + 8.1985698418E+00 9.0416325480E-01 3.3551448276E+00 + 1.4954694648E+00 5.0574746174E+00 3.7768993657E+00 + 5.7319051918E+00 5.8632948950E+00 2.7493310092E+00 + 5.9496511983E+00 6.6982231826E+00 1.9843117463E+00 + 1.1882781156E+01 7.6035831206E+00 2.3809008090E+00 + 2.8124247784E+00 1.0753775915E+01 2.8414889248E+00 + 7.4703502534E+00 9.1822687971E+00 1.8771641176E+00 + 8.9305758356E-01 7.0706331643E-02 7.1626984284E+00 + 5.2777029175E+00 1.9991487103E+00 5.8481128035E+00 + 7.1719962185E+00 3.8528942337E-01 6.6872316500E+00 + 1.3584790090E+00 4.7280975521E+00 6.1491315790E+00 + 3.9918128825E+00 5.4745484513E+00 5.8657494341E+00 + 7.9753259380E+00 5.2687468070E+00 6.5657272833E+00 + 1.1518060594E+01 9.7115814374E+00 7.1039201122E+00 + 4.1133317120E+00 8.5534423189E+00 5.8380417563E+00 + 7.0210991050E+00 9.2686638292E+00 6.7740850084E+00 + 9.6083712565E-01 9.7097726187E+00 6.6749989013E-01 + 2.6468197085E+00 1.0410207147E+01 7.1871213195E-02 + 9.3768614651E+00 1.1246943844E+01 1.0492838551E+01 + 5.3111582686E-01 3.4867399653E+00 1.0850420122E+01 + 3.3186653331E+00 3.0956083998E+00 9.8578001210E+00 + 8.1211998436E+00 2.9572407962E+00 1.0356426881E+01 + 1.0336436859E+01 5.9203225833E+00 1.0683087639E+01 + 2.7587090093E+00 7.6611076915E+00 1.0470823275E+01 + 8.5755705066E+00 6.6085774663E+00 1.0114305302E+01 + 3.7783808071E-01 1.1084262014E+01 2.5752273793E+00 + 5.3389207393E+00 1.1819037635E+01 2.8999387565E+00 + 7.2610211690E+00 1.1181905501E+01 1.7400881914E+00 + 1.0857472177E+01 2.0234949036E+00 3.0942634345E+00 + 3.5175464637E+00 2.3896489868E+00 3.2292289811E+00 + 7.9522970780E+00 2.4147295481E+00 2.4874467905E+00 + 2.4419187912E-01 6.2026092291E+00 3.5108002379E+00 + 5.2575404015E+00 7.2939822694E+00 3.4798185704E+00 + 9.2523880665E+00 5.9581119921E+00 4.5241018089E+00 + 1.0832766454E+01 1.1414943978E+01 6.7571575748E+00 + 3.9446624214E+00 1.0820987722E+01 6.7896787659E+00 + 8.2743892598E+00 1.0408259186E+01 8.3032672108E+00 + 2.3272668009E+00 2.5095389179E+00 7.1570932397E+00 + 3.4183201607E+00 2.9289296514E+00 7.1238255022E+00 + 8.9547067657E+00 2.8947217456E+00 7.0401963599E+00 + 4.3762151496E-02 6.0782836242E+00 7.2070841432E+00 + 5.3756060703E+00 7.5357116213E+00 5.6346737721E+00 + 7.1433283056E+00 6.9824259456E+00 6.8059231916E+00 + 1.1672597616E-01 1.9434312148E-01 4.3012237327E-01 + 3.8046989413E+00 1.6377502758E-02 2.3160752801E-01 + 8.1258237917E+00 1.1761522170E+01 1.1786045489E+01 + 1.1772966164E+01 4.0731664684E+00 1.5854778135E-01 + 3.8858800558E+00 3.8688788713E+00 4.7114277641E-01 + 7.6302299219E+00 4.1072440707E+00 1.5767229434E-01 + 1.8759591131E-01 8.2746259433E+00 4.6941947035E-01 + 3.3222810581E+00 7.9524746364E+00 3.5900821500E-01 + 8.1728380950E+00 7.7441432632E+00 1.1917722263E+01 + 1.1991153682E+01 1.1784809734E+01 4.6791438234E+00 + 4.2817042126E+00 1.1941233950E+01 4.4345668509E+00 + 7.7066264312E+00 1.4678817456E-01 4.5940172170E+00 + 1.1862207229E+01 3.9768198712E+00 4.4076080032E+00 + 3.8596058443E+00 3.6809684306E+00 3.6782359645E+00 + 8.1373924705E+00 4.3997238913E+00 4.7246146097E+00 + 2.5128100307E-01 8.0392944823E+00 4.4656311583E+00 + 4.1302746711E+00 8.3974881740E+00 4.3096878044E+00 + 7.8027602922E+00 8.0847368090E+00 4.3474634096E+00 + 1.1956501045E+01 1.1929399053E+01 9.0002907288E+00 + 4.5066421018E+00 2.4721092669E-01 7.7911862651E+00 + 8.4987108145E+00 7.6229326333E-02 7.9328871451E+00 + 1.1873822020E+01 3.8355487167E+00 8.4159768472E+00 + 3.9048556349E+00 4.1349947729E+00 8.0979178611E+00 + 7.7135567464E+00 4.0229149604E+00 8.6319632037E+00 + 2.6089169742E-01 7.3285992230E+00 8.2764493662E+00 + 4.2426215540E+00 7.8818316166E+00 8.2941601066E+00 + 7.8842962829E+00 8.0625627312E+00 8.2241244280E+00 +:V: + -3.0354705224E-03 8.8517339429E-05 6.8599618496E-03 + 3.4256005012E-04 1.0654684586E-02 1.4922501230E-03 + 1.1272974699E-02 -2.7472975839E-03 -1.0717405701E-02 + -5.0763572783E-03 -6.0609845556E-03 -1.2278855441E-02 + 3.9266655232E-03 3.5641791309E-03 -1.5515490127E-03 + -1.0683542759E-02 -1.8199702189E-03 -1.3794528172E-03 + -1.4003383433E-02 -9.5331914561E-03 -4.1725720897E-04 + 5.1097581070E-03 -3.4245132722E-04 -5.6006500733E-04 + 9.3702310980E-03 2.1888034600E-03 -6.9948036180E-03 + -9.5653815259E-03 -3.6128752788E-03 -1.2656352980E-02 + -1.6183180181E-03 -1.3918506368E-03 -8.8455247657E-03 + 3.8390094430E-03 3.1521729132E-03 -7.3611993857E-03 + 1.4829307287E-02 -2.5698922887E-03 3.0578116175E-03 + 1.0638284109E-02 -1.2642242564E-03 -1.8222128838E-03 + -1.2300650449E-02 1.1387341229E-02 -1.1113773611E-02 + -1.2010446134E-03 -1.2180680388E-02 -9.3505917995E-03 + -9.2371678084E-03 9.8050820350E-03 -2.5443025075E-03 + -3.6085179206E-03 -4.0118513833E-03 -9.1674657074E-03 + 7.8843169416E-03 -8.2747136181E-03 -3.4883332895E-03 + 9.1794852754E-03 2.8258940875E-03 -9.6882784547E-03 + -1.2201953348E-02 -1.9647827060E-03 -1.0020320920E-02 + 1.0820853655E-02 -5.6159572708E-03 -7.7192586045E-03 + -5.7777986629E-04 9.3640462126E-04 -9.7938685786E-03 + 1.9872661663E-03 -3.6558710034E-03 -4.8721409163E-03 + -1.8359094451E-03 -9.9066399393E-04 9.8700390911E-04 + -9.6244599211E-04 -3.1598436836E-03 -5.2739065573E-03 + -7.4519456970E-03 3.9186775637E-04 -4.3402685680E-03 + 9.4290037920E-03 -3.0819182466E-03 1.0950415864E-02 + -1.3952756044E-02 -1.9299719836E-03 5.2565579029E-03 + 1.5208606436E-02 -3.4274708674E-03 -1.3528664078E-02 + 9.2667658456E-03 1.6530866672E-03 -1.3423991731E-02 + -4.4759568255E-03 3.3569064955E-03 -8.1570290044E-03 + -1.1831091576E-04 1.1985016503E-03 -6.6433487437E-03 + -1.2485740957E-02 -8.3094965779E-04 -1.9639277974E-03 + -9.8237434876E-03 7.0088026099E-03 -9.2065069396E-03 + 6.0129129182E-03 8.0523816917E-04 -1.0218992234E-02 + 2.8440113110E-03 2.2302376202E-03 -6.6323177468E-03 + 1.3079656998E-02 5.9757394582E-03 -8.6938976554E-03 + -5.9687318178E-03 6.0178363071E-03 -8.5180837388E-03 + -7.9520841890E-03 -3.9260401385E-03 9.2131277705E-04 + -5.3763223447E-03 -1.0533778069E-02 -4.2132014459E-03 + 3.2280065521E-04 5.3214089582E-04 -4.8790906395E-03 + 3.7434364205E-04 -7.2474472057E-04 9.9344125273E-04 + 1.0522338901E-02 3.8517561314E-03 3.7055497822E-04 + 1.0721014397E-02 -3.2413308857E-03 9.5609405682E-03 + -9.0836257721E-03 8.3319561817E-03 -3.2589121557E-03 + -2.3658653221E-03 -2.1334865653E-03 -3.7283395036E-03 + 1.2346911560E-03 -8.1676693768E-03 7.2789186310E-03 + 1.5481204491E-02 -9.9564635326E-04 1.4652671263E-03 + -4.4626953006E-03 -1.1265680608E-03 -2.4008569703E-03 + 7.0150911916E-03 1.8249780558E-03 -6.9071212638E-04 + -1.0194629930E-03 -4.8731724930E-03 -8.6570768178E-04 + 1.1156620420E-02 4.7636081684E-03 -9.4078108417E-03 + -6.6085942707E-03 3.1428530507E-03 -4.5956453259E-03 + 8.8692711859E-04 1.2986511479E-03 1.3605931724E-03 + -1.0234326257E-03 -5.0625141514E-04 4.3053478390E-04 + -1.2959213500E-04 -1.0814411685E-03 -1.6788373941E-03 + -2.1102181216E-03 2.1440710164E-03 1.2224200058E-03 + -9.0198532233E-04 -9.4717488063E-04 1.8515007336E-03 + -2.5840638479E-03 6.9637680467E-04 -2.9694331830E-05 + 1.1950306619E-03 1.1946090225E-03 1.7272377534E-03 + -4.8228187889E-03 -6.9127874618E-04 1.9926600437E-03 + 4.5576392445E-04 -2.2124513064E-03 -1.0314107754E-03 + -5.1933947117E-05 -1.2938209736E-03 3.4053766830E-03 + 1.5518563810E-03 -5.0042478181E-06 2.3970237151E-03 + -2.3901786173E-03 1.1648058866E-04 3.3432833504E-03 + -1.2472257757E-03 -6.7827008183E-04 1.5312210199E-03 + -7.9855644822E-04 -8.3538823046E-04 -3.1663020944E-03 + 8.5103006176E-04 2.5011044901E-03 3.4912116154E-03 + 1.8906320620E-03 4.5402305337E-04 2.4672965313E-03 + 4.0112659975E-04 3.2698412622E-03 8.6185541503E-05 + -1.4911302335E-03 7.1061377112E-04 8.1743095634E-04 + -3.6114129325E-04 -7.3718451046E-04 6.0683247054E-03 + 3.6240864028E-03 2.1997482239E-03 -2.6146505901E-03 + 4.4122068164E-03 9.4108698806E-04 -1.1317455722E-03 + -9.0991560557E-04 -1.3838036060E-03 1.1732924321E-03 + -4.2087645640E-04 1.5960411925E-03 -5.1685361949E-04 + -2.1164823569E-03 3.0665758816E-04 3.0020716743E-03 + 1.7768519833E-03 -4.2939526830E-03 7.4106590610E-04 + 1.7025613544E-03 -8.6570901738E-04 5.6745286450E-04 + -5.1251310529E-04 4.3147716166E-04 6.6533357656E-04 +:F: + -5.9569367531E-02 -4.1901856099E-01 -3.3671842099E-02 + 8.8344006026E-03 5.3413600203E-01 -2.4404619756E-01 + 6.5936644449E-02 2.2927968397E-01 -2.0250942224E-02 + -1.2776082254E-01 2.5894790458E-01 2.1316288532E-01 + -1.9456665514E-02 9.3311119402E-02 5.6523508815E-02 + -1.1634114992E-01 -8.3482210955E-02 -2.7697370889E-02 + 6.1843917172E-01 -1.2089077329E-02 -8.6987038140E-02 + 1.5827136782E-01 5.5325651134E-02 -2.9907879495E-01 + 1.6444097810E-01 5.0744286461E-01 -3.6070558118E-01 + -9.5572272240E-02 1.6900028984E-01 1.6981110990E-01 + -2.1017059418E-03 7.0823855120E-02 1.0829280127E-01 + 1.2855681057E-01 2.8458225713E-01 -4.4643233828E-01 + 1.4569702348E-01 1.0937130238E-01 -4.0575075096E-02 + -1.0180948906E-02 -3.2454239181E-01 2.4760848352E-01 + 1.3882760880E-01 3.5228264327E-01 -3.8877087892E-01 + -1.9439112049E-02 -1.0502518227E-01 4.1987980151E-02 + -1.9847006450E-02 9.4823673584E-02 -3.7586352791E-02 + -7.7339876476E-02 -5.7848840992E-02 -9.8933656956E-03 + 4.0878064818E-02 -3.5397554065E-02 -1.4349993029E-01 + -3.5261545233E-02 -1.1021530153E-01 -1.0098957781E-02 + -4.5264094446E-01 1.7347753577E-01 -9.1400601007E-02 + 7.5492179613E-02 1.1418946059E-01 1.7705766265E-02 + -7.2141332963E-02 5.9193545085E-02 -2.4748376833E-02 + 1.4997686004E-01 3.0640629050E-02 9.7356356489E-02 + 3.3854596670E-02 -9.3750138420E-04 2.9927336872E-02 + -1.2396019866E-01 2.0654996836E-01 6.0887032253E-01 + -1.4079054366E-02 6.9921838100E-02 -4.4328379976E-02 + 2.6278048155E-01 2.9608411539E-01 1.7401835186E-01 + -2.1804539589E-01 -2.4666531758E-01 -5.8394348026E-02 + 1.5455859310E-01 -2.7784076374E-01 -1.6840282259E-01 + 2.4152629273E-01 -1.3970878867E-01 -3.7503606825E-01 + -7.7762865147E-02 -9.0958192988E-02 1.9810010360E-01 + 1.8619823502E-02 -1.1984480836E-01 -5.6461093014E-03 + 4.4416076669E-03 2.3396290550E-02 1.8577734457E-02 + 6.9096939122E-02 -4.4852868017E-02 -1.6181572619E-01 + -6.8730698398E-03 -1.8579705777E-01 -2.0207691635E-01 + 5.7148822140E-02 -1.0247853575E-01 -8.0762553317E-02 + 1.4590404642E-01 -3.4767562299E-02 -2.1883223987E-01 + -1.4121055130E-01 -2.6820398144E-02 1.5504632010E-01 + 3.9309777611E-02 -9.3557124160E-02 -3.9089892193E-03 + -1.1641301253E-01 -4.2494311662E-01 -1.7283654781E-01 + 1.8590641949E-02 1.0231568833E-01 6.1578451648E-02 + -1.7937665526E-02 -6.8265721007E-03 -4.8751693593E-02 + 2.1539126282E-01 -1.4889837571E-01 -1.5497835710E-01 + 6.2030923823E-02 1.3783767380E-01 5.1774547059E-02 + 1.2877716965E-01 5.0408962379E-02 1.0566837402E-01 + -1.7264553153E-01 -2.5593595185E-01 -9.0978558468E-02 + -8.8827968105E-03 -3.4680320582E-01 6.2718492369E-02 + -2.0192436263E-01 -8.8248150193E-02 1.2510150586E-01 + 7.5875587735E-02 -2.5550981049E-01 -2.0061229163E-01 + -1.8960535447E-02 1.2032453021E-02 9.8593817919E-02 + -6.8393518704E-02 -2.2144683896E-01 -2.1394542486E-01 + 2.0566388428E-01 -2.6366861950E-01 2.5964644100E-01 + -1.3421415220E-02 -9.3211839209E-02 -1.3764857945E-01 + 2.1651726920E-01 -1.6254416122E-01 -8.2744512737E-02 + 2.2760200012E-01 -4.0211611757E-01 -1.6092125785E-02 + -2.4440896217E-01 1.1570477439E-01 2.8690710656E-01 + -2.4993468389E-01 6.9235188109E-01 5.1801309053E-01 + -1.0902360395E-02 2.3507429835E-02 -4.3199212424E-02 + 1.0033170721E-01 -1.1082092577E-01 1.5974937607E-01 + -2.3100179689E-01 -4.2824001325E-01 -2.4827902614E-01 + -1.9584960870E-02 -2.2437993023E-01 3.2109791226E-01 + -7.5083169888E-01 -2.9100918128E-01 7.2027315887E-01 + 4.0436014525E-02 6.0256440367E-02 1.8772620281E-02 + -1.9293973794E-01 9.4848710280E-02 9.9732190584E-02 + -7.2470380085E-02 -1.6212604103E-01 -6.4838466090E-02 + -1.1522764425E-01 -9.9607897874E-02 -2.5616316619E-02 + 1.3560070884E-01 5.9529921186E-01 2.8712350784E-01 + -1.3403642438E-01 -2.7403465766E-01 -1.5785154919E-01 + -2.4983366274E-02 -7.0731131107E-03 1.5704339690E-01 + -3.9925299797E-01 1.4619731491E-01 -5.7563569345E-01 + -1.3677299386E-01 -1.1545360613E-01 -1.6566006444E-02 + 2.1888642466E-02 -2.4492775836E-01 -1.1609370053E-01 + -1.4913210215E-01 2.7703134128E-01 3.2222519201E-01 + 3.3028064048E-01 3.6182042351E-01 8.0848906341E-02 + 1.8573958459E-01 -2.3050401215E-01 -3.4505557131E-01 + 1.7064213690E-01 3.4468415505E-01 9.2763580488E-02 + 3.0701053307E-02 1.0847847412E-01 -4.9623166046E-02 + -6.7214974261E-02 4.2335901805E-01 1.9021182761E-01 + -4.7451623500E-03 8.5560459164E-02 -1.1871320301E-01 + 2.2294165201E-01 5.7028935193E-03 3.0787524215E-01 +:STRIO: + -2.8608584386E+02 2.7025910975E+00 1.5746537153E+01 + 2.7025910975E+00 -1.1763552678E+02 9.6259528070E+00 + 1.5746537153E+01 9.6259528070E+00 -2.3846519821E+02 +:STRESS: + -2.5947135748E+02 -2.0146607940E+01 2.6242303503E+01 + -2.0146607940E+01 -3.4051257267E+02 -2.2288822886E+01 + 2.6242303503E+01 -2.2288822886E+01 -2.9867213369E+02 +:PRESIO: 2.1406218962E+02 +:PRES: 2.9955202128E+02 +:PRESIG: 2.1673796699E+02 +:MIND: +H - H: 9.9302128872E-01 +O - O: 3.1531290933E+00 +H - O: 1.4092969159E+00 +:MDSTEP: 34 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49899.4690032231 +:TEN: -2.4722128359E+01 +:KEN: 2.3410698585E-01 +:KENIG: 2.3703332317E-01 +:FEN: -2.4956235345E+01 +:UEN: -2.4727084371E+01 +:TSEN: -2.2915097424E-01 +:TENX: -2.4699108156E+01 +:R: + 1.1684594699E+01 2.4589834379E+00 1.0609556250E-01 + 3.9542915898E+00 1.6929569275E+00 1.1969654489E+01 + 9.5124463337E+00 5.4445022032E-01 9.9337635936E+00 + 1.1096065811E+01 4.6607160641E+00 9.5557991046E+00 + 4.6039256253E+00 6.1604731400E+00 1.0874227087E+01 + 6.9236733882E+00 5.6790815398E+00 1.0877156458E+01 + 9.5653438535E+00 8.0377886322E+00 1.1341299856E+01 + 4.2242024111E+00 9.4308896145E+00 1.1646888498E+01 + 9.0936910278E+00 8.7910366583E+00 1.0901944168E+01 + 1.0623051026E+01 1.0014326342E+00 1.2362344914E+00 + 3.8046793862E+00 1.3114670250E+00 1.9878529282E+00 + 8.2147148035E+00 9.1783641426E-01 3.3237219475E+00 + 1.5570174293E+00 5.0471218008E+00 3.7894262247E+00 + 5.7757916457E+00 5.8573213469E+00 2.7423860372E+00 + 5.8992026595E+00 6.7460450650E+00 1.9375341025E+00 + 1.1877778527E+01 7.5530621868E+00 2.3424034140E+00 + 2.7742516240E+00 1.0794467681E+01 2.8308996809E+00 + 7.4552758689E+00 9.1655749960E+00 1.8393018302E+00 + 9.2569571633E-01 3.6469569508E-02 7.1479661225E+00 + 5.3155097162E+00 2.0105562251E+00 5.8081003521E+00 + 7.1205783877E+00 3.7758344278E-01 6.6456594402E+00 + 1.4033184377E+00 4.7051831356E+00 6.1173110908E+00 + 3.9892601495E+00 5.4785512927E+00 5.8252670559E+00 + 7.9838775753E+00 5.2537282994E+00 6.5458438333E+00 + 1.1510561567E+01 9.7074902308E+00 7.1080636868E+00 + 4.1090706359E+00 8.5408806306E+00 5.8176905668E+00 + 6.9903079861E+00 9.2704440330E+00 6.7560671153E+00 + 1.0003675333E+00 9.6977409672E+00 7.1310341872E-01 + 2.5887213673E+00 1.0401666948E+01 9.3432053120E-02 + 9.4399956351E+00 1.1232150067E+01 1.0436606220E+01 + 5.6992711767E-01 3.4932380002E+00 1.0794138884E+01 + 3.3000095584E+00 3.1092525217E+00 9.8245925856E+00 + 8.1207548468E+00 2.9619087387E+00 1.0328992922E+01 + 1.0284911558E+01 5.9169472450E+00 1.0675024651E+01 + 2.7183217500E+00 7.6899325441E+00 1.0432446236E+01 + 8.6003731650E+00 6.6114686835E+00 1.0071655460E+01 + 3.8970992308E-01 1.1093228929E+01 2.5476641147E+00 + 5.3932474000E+00 1.1843621932E+01 2.8635448347E+00 + 7.2360561993E+00 1.1206682052E+01 1.7052901715E+00 + 1.0824740972E+01 2.0070721809E+00 3.0980571095E+00 + 3.4950844168E+00 2.3451811166E+00 3.2114364565E+00 + 7.9536727275E+00 2.4171641357E+00 2.4674513803E+00 + 2.4569525404E-01 6.1996019130E+00 3.5147872540E+00 + 5.3014733143E+00 7.3095340542E+00 3.4809873389E+00 + 9.2967840710E+00 5.9450540295E+00 4.5636856675E+00 + 1.0795572983E+01 1.1449451952E+01 6.7439521690E+00 + 3.9344953312E+00 1.0811585926E+01 6.7740780661E+00 + 8.2794648459E+00 1.0373739444E+01 8.3334573607E+00 + 2.3906964052E+00 2.5052239267E+00 7.1634323965E+00 + 3.4000767242E+00 2.9236849640E+00 7.1134488879E+00 + 8.9836178404E+00 2.9022824572E+00 7.0375748862E+00 + 3.9395068297E-02 6.0576538872E+00 7.2030129155E+00 + 5.4221343769E+00 7.5547599966E+00 5.5964468122E+00 + 7.1160197007E+00 6.9951813037E+00 6.7866340087E+00 + 1.2045026139E-01 1.9965575499E-01 4.3571405792E-01 + 3.8005413509E+00 1.4170097629E-02 2.3337987086E-01 + 8.1252172792E+00 1.1757092360E+01 1.1779200054E+01 + 1.1764182881E+01 4.0822191121E+00 1.6374517341E-01 + 3.8821538633E+00 3.8649762385E+00 4.7877229822E-01 + 7.6195934424E+00 4.1100859362E+00 1.5759653669E-01 + 1.9246078662E-01 8.2794312863E+00 4.7647599976E-01 + 3.3023688481E+00 7.9495555977E+00 3.6732712137E-01 + 8.1744992898E+00 7.7349259715E+00 1.1913676097E+01 + 1.1990951170E+01 1.1779487066E+01 4.6932052187E+00 + 4.2880530597E+00 1.1941241086E+01 4.4444899310E+00 + 7.6967395926E+00 1.4722145127E-01 4.6077978199E+00 + 1.1857025468E+01 3.9739910854E+00 4.4139207033E+00 + 3.8563494868E+00 3.6776947420E+00 3.6652509931E+00 + 8.1408658743E+00 4.4099670552E+00 4.7389785419E+00 + 2.5907737911E-01 8.0411664170E+00 4.4758610861E+00 + 4.1318133616E+00 8.4110274749E+00 4.3098748759E+00 + 7.7965654882E+00 8.0876360811E+00 4.3508325506E+00 + 1.1955016826E+01 1.1926284515E+01 9.0253040839E+00 + 4.5215570375E+00 2.5637169009E-01 7.7804885530E+00 + 8.5170192347E+00 8.0219734291E-02 7.9282394871E+00 + 1.1870120712E+01 3.8297694460E+00 8.4207185783E+00 + 3.9031684414E+00 4.1416835223E+00 8.0958116973E+00 + 7.7048298352E+00 4.0242124927E+00 8.6443398933E+00 + 2.6820606532E-01 7.3109997244E+00 8.2795638930E+00 + 4.2496475869E+00 7.8782834208E+00 8.2964675185E+00 + 7.8822461777E+00 8.0643453498E+00 8.2269608411E+00 +:V: + -3.0917916698E-03 -3.6850302276E-04 6.8076064420E-03 + 3.4860060479E-04 1.1202745751E-02 1.2194279758E-03 + 1.1315036126E-02 -2.4868332646E-03 -1.0705774469E-02 + -5.2243730753E-03 -5.7394044536E-03 -1.1987511159E-02 + 3.8941762525E-03 3.6700601881E-03 -1.4854537237E-03 + -1.0779081856E-02 -1.9052472801E-03 -1.4089202953E-03 + -1.3268922123E-02 -9.5318523839E-03 -5.1720690138E-04 + 5.2642837176E-03 -2.8591259896E-04 -8.9044972187E-04 + 9.5324986414E-03 2.7480231548E-03 -7.3798829144E-03 + -9.6563426856E-03 -3.4132833207E-03 -1.2439414101E-02 + -1.6173519365E-03 -1.3041571528E-03 -8.6961743873E-03 + 3.9723590293E-03 3.4490330021E-03 -7.8276556937E-03 + 1.4943266831E-02 -2.4437908513E-03 3.0109949277E-03 + 1.0621013832E-02 -1.6209633641E-03 -1.5409945765E-03 + -1.2138250176E-02 1.1753118117E-02 -1.1528989458E-02 + -1.2179566806E-03 -1.2270240749E-02 -9.2630680644E-03 + -9.2389770692E-03 9.8888098946E-03 -2.5787997591E-03 + -3.6904544889E-03 -4.0565378998E-03 -9.1539316551E-03 + 7.9072486201E-03 -8.3020036861E-03 -3.6307803273E-03 + 9.1153067949E-03 2.6904547671E-03 -9.6745754153E-03 + -1.2673893228E-02 -1.7723713691E-03 -1.0076728574E-02 + 1.0880220896E-02 -5.4727002270E-03 -7.6840088054E-03 + -6.6215069359E-04 9.9726928311E-04 -9.7965882899E-03 + 2.1495331791E-03 -3.6004124589E-03 -4.7387535993E-03 + -1.7962537723E-03 -9.7965657910E-04 1.0125835228E-03 + -1.0991910339E-03 -2.9278994924E-03 -4.5667124224E-03 + -7.4473869731E-03 4.6508973805E-04 -4.3755134414E-03 + 9.6948817298E-03 -2.7482564829E-03 1.1129647234E-02 + -1.4143737965E-02 -2.1953709104E-03 5.1814586222E-03 + 1.5329992802E-02 -3.7216814882E-03 -1.3673471811E-02 + 9.5011543989E-03 1.5000460252E-03 -1.3775712584E-02 + -4.5595202708E-03 3.2413469336E-03 -7.9121048927E-03 + -9.4894258378E-05 1.0600639761E-03 -6.6261861761E-03 + -1.2446875197E-02 -8.1490114580E-04 -1.9395598727E-03 + -9.7163585443E-03 6.9491126117E-03 -9.3518068112E-03 + 5.9813847524E-03 5.9422164435E-04 -1.0417205023E-02 + 2.9020430555E-03 2.1090258973E-03 -6.7000298674E-03 + 1.3202230393E-02 5.9311082181E-03 -8.8960452919E-03 + -6.1133812272E-03 5.9674502071E-03 -8.3242456579E-03 + -7.8881019960E-03 -4.0210253106E-03 9.1312622079E-04 + -5.4939733216E-03 -1.0980868010E-02 -4.3904493198E-03 + 3.4081693210E-04 6.4863622999E-04 -4.8023015198E-03 + 3.5570894970E-04 -7.3317533433E-04 9.4276739984E-04 + 1.0741329231E-02 3.6768892706E-03 1.9711533507E-04 + 1.0768369683E-02 -3.0802341799E-03 9.6033511624E-03 + -8.9013656929E-03 8.3604175392E-03 -3.1256355744E-03 + -2.5544532313E-03 -2.4078829924E-03 -3.8185600203E-03 + 1.2285905925E-03 -8.5142027899E-03 7.3419878585E-03 + 1.5214328908E-02 -1.1058023413E-03 1.6012876156E-03 + -4.3599810778E-03 -1.4013896272E-03 -2.6198821013E-03 + 6.9773325356E-03 1.8365593185E-03 -5.7414464312E-04 + -1.0943856344E-03 -5.1090726866E-03 -1.1099989188E-03 + 1.1361791678E-02 4.4601095542E-03 -9.0922481343E-03 + -6.6025157802E-03 3.0290024085E-03 -4.7351969246E-03 + 9.1664422625E-04 1.2722784396E-03 1.3460975186E-03 + -9.8904183916E-04 -5.6190640339E-04 4.2507888255E-04 + -1.6056872702E-04 -1.0631401243E-03 -1.6378139686E-03 + -2.1397665095E-03 2.2342639894E-03 1.2879992203E-03 + -9.0157325013E-04 -9.4082622680E-04 1.8416320396E-03 + -2.5635361042E-03 6.7886726874E-04 -7.6402498687E-06 + 1.1597639920E-03 1.1327924096E-03 1.6872316399E-03 + -4.8142769653E-03 -7.2086836488E-04 2.0301052863E-03 + 3.4708745201E-04 -2.2483443668E-03 -9.2802887473E-04 + -4.5723939211E-05 -1.2828887724E-03 3.3991739700E-03 + 1.5222082744E-03 8.1391864435E-06 2.4022772995E-03 + -2.3935531046E-03 9.5039287180E-05 3.3233065232E-03 + -1.2593152498E-03 -6.8951499751E-04 1.5229753305E-03 + -7.7751440841E-04 -7.5079930348E-04 -3.1188643014E-03 + 8.2978198548E-04 2.4563261102E-03 3.4589114367E-03 + 1.8821448424E-03 4.5087724048E-04 2.4817240274E-03 + 3.4392886819E-04 3.2828303207E-03 3.2959174598E-06 + -1.5067694411E-03 6.9261551879E-04 8.1303732786E-04 + -3.5698629822E-04 -7.7009812982E-04 6.0364371277E-03 + 3.5936339168E-03 2.2337596426E-03 -2.5634033458E-03 + 4.4453173604E-03 9.8864289501E-04 -1.1202971301E-03 + -8.8016821272E-04 -1.4147352016E-03 1.1199676558E-03 + -3.9506405370E-04 1.6417273770E-03 -5.0432868983E-04 + -2.1068280850E-03 3.2176897294E-04 2.9870101336E-03 + 1.7633317588E-03 -4.2239790093E-03 7.6626882473E-04 + 1.6977766258E-03 -8.5119045251E-04 5.4973216140E-04 + -4.8039373269E-04 4.3115560394E-04 7.0628657499E-04 +:F: + -5.2751234896E-02 -3.9292278621E-01 -3.1774591947E-02 + 3.2806247510E-03 4.8285671742E-01 -2.3485591234E-01 + 5.4192044084E-02 2.2260678962E-01 -2.2096701425E-03 + -1.5574959916E-01 2.8822797405E-01 2.5524784302E-01 + -2.2485610414E-02 1.0922400155E-01 5.4708328514E-02 + -9.6465282256E-02 -7.5412023082E-02 -3.0229255574E-02 + 6.3061707876E-01 -2.3898549664E-02 -9.2340582022E-02 + 1.3694387489E-01 4.3786755303E-02 -2.9039354268E-01 + 1.6168146976E-01 4.9531064832E-01 -3.5187716852E-01 + -1.0459724110E-01 1.7120939499E-01 1.6483385531E-01 + -2.6943501013E-03 7.9438851160E-02 1.2155911186E-01 + 1.2390634223E-01 2.5573647441E-01 -4.1226267217E-01 + 1.1653470202E-01 1.0441563321E-01 -3.0329253661E-02 + 2.2300415036E-02 -3.1460563242E-01 2.4488878931E-01 + 1.0031325319E-01 3.4367082738E-01 -3.9395326170E-01 + -1.5453783836E-02 -1.0318021861E-01 7.5941950494E-02 + -2.0545007481E-02 9.3454245074E-02 -3.3968179225E-02 + -8.2815302018E-02 -3.7722214580E-02 -2.9472665564E-03 + 3.1611716203E-02 -4.6409935344E-02 -1.2372148071E-01 + -4.1863703006E-02 -1.1913825995E-01 -4.5374044347E-03 + -4.3528273326E-01 1.6060245538E-01 -4.9185264335E-02 + 7.3575844708E-02 1.1783014469E-01 1.3879188306E-02 + -8.0142812557E-02 5.2754612101E-02 -1.9502371138E-02 + 1.4643086880E-01 5.3216562102E-02 1.2011461397E-01 + 2.9239619796E-02 1.6514764232E-02 1.9509622104E-02 + -1.2296082717E-01 1.9298512874E-01 6.2685487378E-01 + -7.8097719972E-03 6.1798373476E-02 -3.5783074826E-02 + 2.4773326378E-01 2.8455510357E-01 1.8861489148E-01 + -1.7755634699E-01 -2.3281614122E-01 -5.3929652382E-02 + 1.2239993872E-01 -2.5887683877E-01 -1.4342315081E-01 + 2.1236598734E-01 -1.2564908920E-01 -3.0413131130E-01 + -8.8775016736E-02 -1.0092440398E-01 2.0439333726E-01 + 2.2524251922E-02 -1.2138762760E-01 9.4133796567E-03 + 1.4386898669E-02 1.7836964651E-03 1.6829158477E-02 + 8.2229585949E-02 -3.3030870161E-02 -1.3348983689E-01 + -2.4964565299E-02 -1.8601812052E-01 -1.9134975157E-01 + 5.7441602383E-02 -1.0398452040E-01 -6.6280121110E-02 + 1.2459603000E-01 -2.0508788871E-02 -1.7545017980E-01 + -1.3990801575E-01 -3.8515085472E-02 1.5519485597E-01 + 4.2406441099E-02 -9.1068258527E-02 -6.9336574605E-03 + -1.1433491998E-01 -4.1209904052E-01 -1.5915641110E-01 + 1.4730235258E-02 1.0688214466E-01 5.5268200133E-02 + -1.3676614459E-02 -1.1074645623E-02 -3.7316616651E-02 + 2.1618579588E-01 -1.4640407398E-01 -1.5179796968E-01 + 6.5285507256E-02 1.3544675733E-01 6.2084422203E-02 + 1.5860942642E-01 3.3710730977E-02 1.1809844235E-01 + -1.7206808540E-01 -2.4035653234E-01 -8.4382560222E-02 + 3.0089814285E-03 -3.0198932995E-01 7.8674345150E-02 + -2.1010795411E-01 -1.1154771577E-01 1.2255539080E-01 + 8.8725594032E-02 -2.3748582220E-01 -1.9834057991E-01 + -1.9917624614E-02 1.5896699552E-02 1.0581070807E-01 + -6.8875251643E-02 -2.1744956487E-01 -2.2373642560E-01 + 2.0390422463E-01 -2.5659110703E-01 2.6336448661E-01 + -2.3720268514E-03 -9.6494850936E-02 -1.2888307610E-01 + 2.3141205376E-01 -1.6829180969E-01 -7.8419813753E-02 + 2.2523954411E-01 -3.9985799594E-01 -4.7174968360E-02 + -1.9709056574E-01 1.0811222614E-01 2.3862660655E-01 + -2.3472170716E-01 6.4962359277E-01 4.4697676070E-01 + -1.2116531486E-02 3.5847139786E-02 -3.6942825840E-02 + 1.0688433294E-01 -1.1413151915E-01 1.5068137067E-01 + -2.2872021125E-01 -4.0635232328E-01 -2.6134394540E-01 + -1.4001483739E-02 -2.1549441071E-01 2.7129524508E-01 + -7.6899305729E-01 -2.8649565694E-01 7.0639418606E-01 + 4.5582312708E-02 5.2730479393E-02 2.5232516534E-03 + -1.7604626430E-01 9.0562559340E-02 5.1076830653E-02 + -5.1588954357E-02 -1.3687830057E-01 -1.1032660137E-01 + -9.5337239345E-02 -8.0842930519E-02 -4.1850130403E-02 + 1.3596018572E-01 5.7229834735E-01 2.8141925319E-01 + -1.3875587828E-01 -2.7822672229E-01 -1.8657674499E-01 + -3.4402682751E-02 -2.2827067177E-02 1.2553811873E-01 + -3.9549368542E-01 1.4173274496E-01 -5.9192189876E-01 + -1.3170808084E-01 -1.1594382960E-01 -1.9333669316E-02 + 2.5229587274E-02 -2.4334555240E-01 -1.4011754390E-01 + -1.6496067214E-01 2.7350059976E-01 3.1773952058E-01 + 2.7826529402E-01 3.3970521552E-01 4.4608412921E-02 + 2.0517139318E-01 -2.5045796713E-01 -3.7032260062E-01 + 1.8034580207E-01 3.5138220563E-01 6.7550990038E-02 + 3.7941983551E-02 1.1468213665E-01 -6.7052007796E-02 + -6.6869334271E-02 4.2731477527E-01 1.8931871207E-01 + -8.3783781506E-03 9.1749034416E-02 -1.1334245821E-01 + 2.1416429926E-01 3.5515904637E-03 2.9160840756E-01 +:STRIO: + -2.8736683528E+02 2.4284402428E+00 1.5917655199E+01 + 2.4284402428E+00 -1.1963500145E+02 1.1263717132E+01 + 1.5917655199E+01 1.1263717132E+01 -2.3862038455E+02 +:STRESS: + -2.6003392573E+02 -2.0641613697E+01 2.4590056156E+01 + -2.0641613697E+01 -3.3871982470E+02 -2.0329401392E+01 + 2.4590056156E+01 -2.0329401392E+01 -2.9552628256E+02 +:PRESIO: 2.1520740709E+02 +:PRES: 2.9809334433E+02 +:PRESIG: 2.1789749968E+02 +:MIND: +H - H: 9.9139921203E-01 +O - O: 3.1292586340E+00 +H - O: 1.4532902829E+00 +:MDSTEP: 35 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50192.8070957629 +:TEN: -2.4722850191E+01 +:KEN: 2.3548320283E-01 +:KENIG: 2.3842674287E-01 +:FEN: -2.4958333394E+01 +:UEN: -2.4729182420E+01 +:TSEN: -2.2915097424E-01 +:TENX: -2.4699381402E+01 +:R: + 1.1671698652E+01 2.4565464780E+00 1.3414619453E-01 + 3.9557394159E+00 1.7403632359E+00 1.1974145732E+01 + 9.5593188160E+00 5.3469437507E-01 9.8895291744E+00 + 1.1074119595E+01 4.6376754529E+00 9.5068686297E+00 + 4.6199614849E+00 6.1758896584E+00 1.0868217497E+01 + 6.8789167264E+00 5.6710347760E+00 1.0871265358E+01 + 9.5119931135E+00 7.9983536113E+00 1.1338948168E+01 + 4.2462697404E+00 9.4298103258E+00 1.1642533837E+01 + 9.1334494147E+00 8.8035425555E+00 1.0870636296E+01 + 1.0582913863E+01 9.8772967190E-01 1.1852266056E+00 + 3.7979912718E+00 1.3062639959E+00 1.9522089430E+00 + 8.2314143973E+00 9.3268080700E-01 3.2904236204E+00 + 1.6190244994E+00 5.0372686834E+00 3.8017950988E+00 + 5.8197226514E+00 5.8498923247E+00 2.7365896428E+00 + 5.8492888119E+00 6.7954011914E+00 1.8889868948E+00 + 1.1872710755E+01 7.5021293999E+00 2.3043112180E+00 + 2.7360343784E+00 1.0835539311E+01 2.8201667001E+00 + 7.4398365621E+00 9.1487282276E+00 1.8014768963E+00 + 9.5843688702E-01 2.0630848770E-03 7.1326781394E+00 + 5.3530707778E+00 2.0213941293E+00 5.7681207567E+00 + 7.0672049882E+00 3.7063497008E-01 6.6039144904E+00 + 1.4484396638E+00 4.6828477635E+00 6.0855980836E+00 + 3.9863380387E+00 5.4827941476E+00 5.7847485513E+00 + 7.9930988687E+00 5.2389776078E+00 6.5265459670E+00 + 1.1503208675E+01 9.7034813677E+00 7.1122924308E+00 + 4.1042432987E+00 8.5292336417E+00 5.8002829236E+00 + 6.9595220639E+00 9.2725093189E+00 6.7379070614E+00 + 1.0409970707E+00 9.6870492793E+00 7.5952287042E-01 + 2.5298753982E+00 1.0392055217E+01 1.1471293626E-01 + 9.5036140563E+00 1.1216171959E+01 1.0379782531E+01 + 6.0967398109E-01 3.4991427578E+00 1.0736518746E+01 + 3.2809659672E+00 3.1224087465E+00 9.7923806646E+00 + 8.1204152318E+00 2.9660056963E+00 1.0301639754E+01 + 1.0233522676E+01 5.9135847568E+00 1.0667050826E+01 + 2.6783714881E+00 7.7185648633E+00 1.0393499967E+01 + 8.6250262386E+00 6.6134906540E+00 1.0028172989E+01 + 4.0183296979E-01 1.1101700019E+01 2.5198296921E+00 + 5.4480804064E+00 1.1868077667E+01 2.8263838106E+00 + 7.2104740539E+00 1.1231246018E+01 1.6712610419E+00 + 1.0792251183E+01 1.9902479619E+00 3.1018134129E+00 + 3.4721207832E+00 2.2988561540E+00 3.1929275402E+00 + 7.9551150460E+00 2.4200926506E+00 2.4477400425E+00 + 2.4713297842E-01 6.1965471340E+00 3.5185952977E+00 + 5.3463526619E+00 7.3243837998E+00 3.4814483741E+00 + 9.3414239047E+00 5.9326437699E+00 4.6035049540E+00 + 1.0759167518E+01 1.1484070207E+01 6.7313139613E+00 + 3.9235415005E+00 1.0801078684E+01 6.7581058629E+00 + 8.2845475843E+00 1.0337861418E+01 8.3639727830E+00 + 2.4530630512E+00 2.5003958404E+00 7.1703331256E+00 + 3.3822706396E+00 2.9173425771E+00 7.1021635974E+00 + 9.0123972676E+00 2.9099069225E+00 7.0354491743E+00 + 3.4713470479E-02 6.0360404080E+00 7.1979063673E+00 + 5.4695484846E+00 7.5725890322E+00 5.5594965672E+00 + 7.0887368916E+00 7.0074705695E+00 6.7667712828E+00 + 1.2430504240E-01 2.0486266907E-01 4.4125227729E-01 + 3.7965212717E+00 1.1731506278E-02 2.3512219697E-01 + 8.1244961654E+00 1.1752731836E+01 1.1772503594E+01 + 1.1755273987E+01 4.0916399768E+00 1.6919731268E-01 + 3.8784256006E+00 3.8610998617E+00 4.8636989595E-01 + 7.6090339013E+00 4.1128571318E+00 1.5760912266E-01 + 1.9718515854E-01 8.2839921821E+00 4.8336996497E-01 + 3.2824752938E+00 7.9465142988E+00 3.7579368311E-01 + 8.1757079094E+00 7.7255533344E+00 1.1910049065E+01 + 1.1990775624E+01 1.1774202457E+01 4.7072491274E+00 + 4.2942902487E+00 1.1941301247E+01 4.4544295394E+00 + 7.6868358767E+00 1.4757398549E-01 4.6214952282E+00 + 1.1851794864E+01 3.9711187718E+00 4.4202003815E+00 + 3.8531771416E+00 3.6747606158E+00 3.6524483378E+00 + 8.1442533359E+00 4.4200334702E+00 4.7532138395E+00 + 2.6684309359E-01 8.0430224592E+00 4.4861507342E+00 + 4.1331183694E+00 8.4246315167E+00 4.3097150560E+00 + 7.7903019086E+00 8.0904635444E+00 4.3541858256E+00 + 1.1953549384E+01 1.1923031670E+01 9.0502016490E+00 + 4.5363552541E+00 2.6568026495E-01 7.7699913421E+00 + 8.5354659194E+00 8.4403697337E-02 7.9236242207E+00 + 1.1866544547E+01 3.8238512975E+00 8.4252370474E+00 + 3.9015891368E+00 4.1485690258E+00 8.0937479329E+00 + 7.6961369132E+00 4.0255754347E+00 8.6566606239E+00 + 2.7547140873E-01 7.2936742043E+00 8.2827850873E+00 + 4.2566592375E+00 7.8747937401E+00 8.2987054431E+00 + 7.8803242556E+00 8.0661276442E+00 8.2299641994E+00 +:V: + -3.1428995743E-03 -7.9437084651E-04 6.7628000548E-03 + 3.4861716754E-04 1.1697891187E-02 9.5814200463E-04 + 1.1351305607E-02 -2.2356366686E-03 -1.0682052752E-02 + -5.4072547807E-03 -5.3911743919E-03 -1.1661818778E-02 + 3.8606846703E-03 3.7957846299E-03 -1.4229363995E-03 + -1.0859024965E-02 -1.9832684545E-03 -1.4418044660E-03 + -1.2535834150E-02 -9.5504890833E-03 -6.2476784179E-04 + 5.3978484250E-03 -2.4292479555E-04 -1.2101333753E-03 + 9.6974985161E-03 3.2908766057E-03 -7.7577581200E-03 + -9.7625282260E-03 -3.2155916660E-03 -1.2239303190E-02 + -1.6180197141E-03 -1.2083321960E-03 -8.5398878793E-03 + 4.1023355146E-03 3.7144690738E-03 -8.2589594062E-03 + 1.5034760733E-02 -2.3253826316E-03 2.9777510576E-03 + 1.0646004357E-02 -1.9637314128E-03 -1.2675428655E-03 + -1.2027257412E-02 1.2113516354E-02 -1.1952389975E-02 + -1.2311655425E-03 -1.2364932580E-02 -9.1467715342E-03 + -9.2478176793E-03 9.9782168740E-03 -2.6108051679E-03 + -3.7809715171E-03 -4.0812755342E-03 -9.1387674350E-03 + 7.9262972111E-03 -8.3464455911E-03 -3.7542057170E-03 + 9.0500456256E-03 2.5476161093E-03 -9.6616265871E-03 + -1.3133656590E-02 -1.5954781730E-03 -1.0094971242E-02 + 1.0945033792E-02 -5.3308365351E-03 -7.6594008142E-03 + -7.5589172475E-04 1.0512693112E-03 -9.8006051741E-03 + 2.3090866694E-03 -3.5226907969E-03 -4.5832536158E-03 + -1.7629755556E-03 -9.5049125035E-04 1.0270897639E-03 + -1.2346740222E-03 -2.7141314982E-03 -3.8465352203E-03 + -7.4413529157E-03 5.2962485179E-04 -4.4042884532E-03 + 9.9475064381E-03 -2.4331724476E-03 1.1331931238E-02 + -1.4297524731E-02 -2.4441649948E-03 5.1142483158E-03 + 1.5426990431E-02 -3.9964421135E-03 -1.3801783802E-02 + 9.7089009901E-03 1.3640721966E-03 -1.4056173611E-02 + -4.6585317201E-03 3.1174451015E-03 -7.6668813353E-03 + -6.6790018903E-05 9.2078069736E-04 -6.5967449734E-03 + -1.2406921901E-02 -8.2374992730E-04 -1.9178477754E-03 + -9.6022059305E-03 6.9072118866E-03 -9.4722380798E-03 + 5.9348124436E-03 3.8540779976E-04 -1.0610090158E-02 + 2.9617078160E-03 1.9877518919E-03 -6.7561037627E-03 + 1.3309829057E-02 5.9060718114E-03 -9.0560014266E-03 + -6.2595723879E-03 5.9088739207E-03 -8.1379482263E-03 + -7.8263542451E-03 -4.1152224926E-03 9.0279877043E-04 + -5.6123443480E-03 -1.1420054414E-02 -4.5546232296E-03 + 3.5443599642E-04 7.7075692466E-04 -4.7364977890E-03 + 3.4180410971E-04 -7.4651609075E-04 9.0563575991E-04 + 1.0967587853E-02 3.5076044954E-03 2.6706762460E-05 + 1.0827350388E-02 -2.9256038073E-03 9.6636646938E-03 + -8.6936824949E-03 8.3769739540E-03 -2.9824037144E-03 + -2.7433695288E-03 -2.6652186727E-03 -3.9039878660E-03 + 1.2368817049E-03 -8.8152876086E-03 7.4271789477E-03 + 1.4952017141E-02 -1.2428076569E-03 1.7354688516E-03 + -4.2476983605E-03 -1.6561980927E-03 -2.8382322916E-03 + 6.9440331104E-03 1.8535845955E-03 -4.5045186509E-04 + -1.1709411057E-03 -5.3428958409E-03 -1.3647666673E-03 + 1.1569883079E-02 4.1692898787E-03 -8.7810701081E-03 + -6.5886020683E-03 2.9141723740E-03 -4.8673517026E-03 + 9.4891108752E-04 1.2462282209E-03 1.3333737169E-03 + -9.5590698618E-04 -6.1738307448E-04 4.1570895406E-04 + -1.8520320388E-04 -1.0467141447E-03 -1.6044917227E-03 + -2.1684491018E-03 2.3196421118E-03 1.3442314053E-03 + -9.0203888139E-04 -9.3324015864E-04 1.8341048190E-03 + -2.5440706078E-03 6.6151665038E-04 1.3061324567E-05 + 1.1259533179E-03 1.0752099768E-03 1.6469386205E-03 + -4.8084188601E-03 -7.4956021878E-04 2.0619462953E-03 + 2.3673474615E-04 -2.2849201608E-03 -8.2772531210E-04 + -3.8846457195E-05 -1.2739619369E-03 3.3932116674E-03 + 1.4962053360E-03 2.0764768741E-05 2.4026517536E-03 + -2.3955579093E-03 7.7291836252E-05 3.2993202234E-03 + -1.2694108928E-03 -6.9863458869E-04 1.5137175502E-03 + -7.5706422261E-04 -6.7038621821E-04 -3.0746890151E-03 + 8.0850425835E-04 2.4129585460E-03 3.4250632504E-03 + 1.8737325120E-03 4.4585552204E-04 2.4937550604E-03 + 2.8796594728E-04 3.2974762306E-03 -8.1375079053E-05 + -1.5224691095E-03 6.7524704164E-04 8.0872881137E-04 + -3.5236561584E-04 -8.0322291202E-04 6.0058043009E-03 + 3.5636186452E-03 2.2687265206E-03 -2.5148168305E-03 + 4.4741408997E-03 1.0334607499E-03 -1.1145407312E-03 + -8.4843787249E-04 -1.4493946143E-03 1.0642356197E-03 + -3.6830791211E-04 1.6893703181E-03 -4.9573342715E-04 + -2.0977360378E-03 3.3798209342E-04 2.9717111015E-03 + 1.7512103548E-03 -4.1568193073E-03 7.9180439046E-04 + 1.6936975866E-03 -8.3646203324E-04 5.3330219439E-04 + -4.5002319612E-04 4.3077446450E-04 7.4529249904E-04 +:F: + -4.6509738658E-02 -3.6514401980E-01 -2.9367988535E-02 + -2.3033457077E-03 4.2782284727E-01 -2.2631633819E-01 + 4.1049453298E-02 2.1718354733E-01 1.5271038897E-02 + -1.8356397484E-01 3.1521501823E-01 2.9114150427E-01 + -2.6464187569E-02 1.2425502102E-01 5.2389755999E-02 + -7.4957539333E-02 -6.8466465052E-02 -3.2059721248E-02 + 6.3651493316E-01 -3.5148738909E-02 -1.0027667867E-01 + 1.1480743079E-01 3.1855236585E-02 -2.8032891562E-01 + 1.5755726420E-01 4.7719125410E-01 -3.3993695145E-01 + -1.1042403104E-01 1.7094626244E-01 1.5708071087E-01 + -2.8902929696E-03 8.7363123086E-02 1.3262661723E-01 + 1.1795347656E-01 2.2550682313E-01 -3.7574873955E-01 + 8.6744259051E-02 9.9433954774E-02 -2.0581532725E-02 + 5.1003464677E-02 -2.9914018163E-01 2.3703615538E-01 + 6.3994916224E-02 3.2896520780E-01 -3.9007247044E-01 + -1.1339189008E-02 -9.8515813932E-02 1.0561226183E-01 + -2.0291461893E-02 9.2371865788E-02 -2.9939493409E-02 + -8.8130983910E-02 -1.7283471419E-02 5.0153988239E-03 + 2.3750538848E-02 -5.5167319937E-02 -1.0556371812E-01 + -4.9366751794E-02 -1.2747062410E-01 1.2516203829E-03 + -4.1649815980E-01 1.4904139503E-01 -1.0643059000E-02 + 7.1225005447E-02 1.1948069436E-01 8.9738073528E-03 + -8.8300905774E-02 4.5952738236E-02 -1.4275094557E-02 + 1.4305175256E-01 7.5159745828E-02 1.4343302945E-01 + 2.5035072173E-02 3.2668755783E-02 9.0312968151E-03 + -1.2087583235E-01 1.7906916874E-01 6.4098674073E-01 + -1.7127298868E-03 5.4190207780E-02 -2.7267139151E-02 + 2.2771757523E-01 2.6809707552E-01 2.0124640847E-01 + -1.3428668556E-01 -2.1543403745E-01 -5.1461806815E-02 + 9.1714491081E-02 -2.3968403315E-01 -1.2185475745E-01 + 1.8277832310E-01 -1.1199288263E-01 -2.3189979390E-01 + -9.9634760036E-02 -1.1052264101E-01 2.1002756984E-01 + 2.7178615042E-02 -1.2333384987E-01 2.4907802556E-02 + 2.2795328109E-02 -1.9729861381E-02 1.6494807773E-02 + 9.4280903646E-02 -2.2561565927E-02 -1.0602802925E-01 + -4.1563766606E-02 -1.8357439540E-01 -1.7986607821E-01 + 5.6514965275E-02 -1.0586978907E-01 -5.1619590304E-02 + 1.0257852193E-01 -7.8718891703E-03 -1.3309180292E-01 + -1.3659799785E-01 -4.9390594422E-02 1.5335252964E-01 + 4.5914949028E-02 -8.7319046532E-02 -8.9426768951E-03 + -1.1103111197E-01 -3.9849892198E-01 -1.4463291522E-01 + 1.0407035297E-02 1.1197533112E-01 4.8653708504E-02 + -1.0074844523E-02 -1.4634688924E-02 -2.6128908427E-02 + 2.1523933657E-01 -1.4453596134E-01 -1.5060124908E-01 + 6.8843341305E-02 1.3106444834E-01 7.1246137406E-02 + 1.8638624377E-01 1.8453338553E-02 1.2802619220E-01 + -1.7071373890E-01 -2.2365584835E-01 -7.7865005696E-02 + 1.5070625767E-02 -2.5639877126E-01 9.2732442417E-02 + -2.1483610084E-01 -1.3501315964E-01 1.2033233165E-01 + 9.9024625188E-02 -2.1929730297E-01 -1.9694374911E-01 + -2.0307559041E-02 1.9362674628E-02 1.1251675134E-01 + -7.0192947001E-02 -2.1210907931E-01 -2.3218203389E-01 + 1.9691207463E-01 -2.4827185950E-01 2.6509484461E-01 + 9.1543615741E-03 -9.9402626193E-02 -1.1892322684E-01 + 2.4404237233E-01 -1.7209654380E-01 -7.2185292502E-02 + 2.2131192898E-01 -3.9569163941E-01 -7.5961234824E-02 + -1.5425300079E-01 1.0088464983E-01 1.9655851795E-01 + -2.1653532229E-01 6.0429976217E-01 3.7492449599E-01 + -1.3931660279E-02 5.0958841512E-02 -2.9575930751E-02 + 1.1262848501E-01 -1.1622241638E-01 1.4149066674E-01 + -2.2368749148E-01 -3.8233055861E-01 -2.7121152386E-01 + -7.2553368006E-03 -2.0524708928E-01 2.2219479338E-01 + -7.8185484188E-01 -2.7857026945E-01 6.8999728379E-01 + 5.0550397891E-02 4.5621037211E-02 -1.3302198889E-02 + -1.5827626866E-01 8.7905258416E-02 6.0970189856E-03 + -2.8419441897E-02 -1.1168941094E-01 -1.5661666053E-01 + -7.4427809649E-02 -6.2831884817E-02 -5.5989267876E-02 + 1.3603361034E-01 5.4703788774E-01 2.7503824050E-01 + -1.4379512337E-01 -2.8113447806E-01 -2.1670215309E-01 + -4.3740119094E-02 -3.8348725095E-02 9.7959925356E-02 + -3.8735768243E-01 1.3599408723E-01 -6.0368746375E-01 + -1.2253883296E-01 -1.1436535489E-01 -2.3948472477E-02 + 3.2310898323E-02 -2.4105879361E-01 -1.6208455752E-01 + -1.8128193672E-01 2.6853002814E-01 3.1300831589E-01 + 2.2477895174E-01 3.1454300527E-01 1.2483580448E-02 + 2.2389779438E-01 -2.6954095241E-01 -3.9250692247E-01 + 1.8895789934E-01 3.5686619702E-01 4.2934087743E-02 + 4.4946571920E-02 1.2122104921E-01 -8.4477654541E-02 + -6.6217313897E-02 4.2984788277E-01 1.8783188892E-01 + -1.2554008328E-02 9.7853593459E-02 -1.0679965623E-01 + 2.0433703362E-01 3.7854155501E-04 2.7446817385E-01 +:STRIO: + -2.8876174414E+02 2.1781653461E+00 1.5883469447E+01 + 2.1781653461E+00 -1.2191188301E+02 1.2942673536E+01 + 1.5883469447E+01 1.2942673536E+01 -2.3874393695E+02 +:STRESS: + -2.5994504632E+02 -2.0920062291E+01 2.2795656697E+01 + -2.0920062291E+01 -3.3667480110E+02 -1.8355004553E+01 + 2.2795656697E+01 -1.8355004553E+01 -2.9204976602E+02 +:PRESIO: 2.1647252136E+02 +:PRES: 2.9622320448E+02 +:PRESIG: 2.1917842788E+02 +:MIND: +H - H: 1.0054554078E+00 +O - O: 3.1055561816E+00 +H - O: 1.4785920238E+00 +:MDSTEP: 36 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50314.2183427128 +:TEN: -2.4724130517E+01 +:KEN: 2.3605281252E-01 +:KENIG: 2.3900347268E-01 +:FEN: -2.4960183329E+01 +:UEN: -2.4731032355E+01 +:TSEN: -2.2915097424E-01 +:TENX: -2.4699496805E+01 +:R: + 1.1658608342E+01 2.4524153615E+00 1.6201225088E-01 + 3.9571740523E+00 1.7896783048E+00 1.1977576671E+01 + 9.6063020463E+00 5.2596536229E-01 9.8454414475E+00 + 1.1051357143E+01 4.6161403535E+00 9.4593759839E+00 + 4.6358468266E+00 6.1918577299E+00 1.0862461858E+01 + 6.8338879871E+00 5.6626833315E+00 1.0865235222E+01 + 9.4616941336E+00 7.9588225652E+00 1.1336134104E+01 + 4.2688333045E+00 9.4288810455E+00 1.1636882783E+01 + 9.1738726091E+00 8.8182465300E+00 1.0837800893E+01 + 1.0542331761E+01 9.7484523908E-01 1.1350365709E+00 + 3.7913011547E+00 1.3014762025E+00 1.9172427896E+00 + 8.2486340403E+00 9.4854866481E-01 3.2554346027E+00 + 1.6813289606E+00 5.0278948985E+00 3.8140470883E+00 + 5.8638157338E+00 5.8410846762E+00 2.7319056447E+00 + 5.7997579917E+00 6.8462029454E+00 1.8387084593E+00 + 1.1867598912E+01 7.4508255280E+00 2.2667753947E+00 + 2.6977881273E+00 1.0876970319E+01 2.8093128267E+00 + 7.4240137579E+00 9.1318298889E+00 1.7637399910E+00 + 9.9123251877E-01 1.1968056095E+01 7.1169253185E+00 + 5.3903379792E+00 2.0316206148E+00 5.7282153697E+00 + 7.0119857076E+00 3.6439159102E-01 6.5621914452E+00 + 1.4938149833E+00 4.6611063149E+00 6.0539810611E+00 + 3.9830102291E+00 5.4872434762E+00 5.7442329604E+00 + 8.0029697381E+00 5.2246017243E+00 6.5079482335E+00 + 1.1495984801E+01 9.6996313080E+00 7.1165559470E+00 + 4.0988620120E+00 8.5184394459E+00 5.7858863571E+00 + 6.9287808363E+00 9.2748231168E+00 6.7196512487E+00 + 1.0826162488E+00 9.6776228291E+00 8.0679893870E-01 + 2.4705055057E+00 1.0381457920E+01 1.3571806291E-01 + 9.5675502293E+00 1.1199106386E+01 1.0322489281E+01 + 6.5020297777E-01 3.5045165238E+00 1.0677918579E+01 + 3.2614915386E+00 3.1350284140E+00 9.7612007049E+00 + 8.1202026086E+00 2.9695220065E+00 1.0274449223E+01 + 1.0182327720E+01 5.9101362544E+00 1.0659167359E+01 + 2.6389280739E+00 7.7470432692E+00 1.0354127170E+01 + 8.6494438244E+00 6.6146553411E+00 9.9839283204E+00 + 4.1419813679E-01 1.1109664207E+01 2.4918027931E+00 + 5.5032967224E+00 1.1892454956E+01 2.7886673275E+00 + 7.1843003355E+00 1.1255538245E+01 1.6380033803E+00 + 1.0760030525E+01 1.9730463910E+00 3.1055216977E+00 + 3.4486800122E+00 2.2507569700E+00 3.1737775806E+00 + 7.9566033017E+00 2.4235369657E+00 2.4282887156E+00 + 2.4852138430E-01 6.1934295129E+00 3.5222752992E+00 + 5.3921563431E+00 7.3385358916E+00 3.4812081577E+00 + 9.3863075779E+00 5.9208643337E+00 4.6435875015E+00 + 1.0723691228E+01 1.1518715074E+01 6.7192928359E+00 + 3.9118123984E+00 1.0789549166E+01 6.7417988221E+00 + 8.2896917235E+00 1.0300852225E+01 8.3948673162E+00 + 2.5143237897E+00 2.4949480517E+00 7.1777817296E+00 + 3.3649555875E+00 2.9099910632E+00 7.0899816038E+00 + 9.0410330135E+00 2.9176084037E+00 7.0338504264E+00 + 2.9713405616E-02 6.0134773569E+00 7.1917286498E+00 + 5.5177973481E+00 7.5892328305E+00 5.5238425127E+00 + 7.0615433291E+00 7.0192764814E+00 6.7463894079E+00 + 1.2829611890E-01 2.0995991221E-01 4.4673875805E-01 + 3.7926376494E+00 9.0654047942E-03 2.3681706668E-01 + 8.1236859683E+00 1.1748437840E+01 1.1765933675E+01 + 1.1746253548E+01 4.1013985502E+00 1.7485964789E-01 + 3.8746955581E+00 3.8572599525E+00 4.9393718063E-01 + 7.5985583679E+00 4.1155555376E+00 1.5770453131E-01 + 2.0177047792E-01 8.2883214178E+00 4.9009334064E-01 + 3.2626115203E+00 7.9433580279E+00 3.8437585969E-01 + 8.1764566777E+00 7.7160336240E+00 1.1906832237E+01 + 1.1990629976E+01 1.1768953599E+01 4.7212612248E+00 + 4.3004240963E+00 1.1941412775E+01 4.4643557156E+00 + 7.6769324618E+00 1.4786052140E-01 4.6350775057E+00 + 1.1846529630E+01 3.9682145827E+00 4.4264365358E+00 + 3.8500898719E+00 3.6721518047E+00 3.6398286198E+00 + 8.1475508096E+00 4.4299180592E+00 4.7672979056E+00 + 2.7456991417E-01 8.0448528730E+00 4.4964801379E+00 + 4.1341943431E+00 8.4382919141E+00 4.3092020444E+00 + 7.7839772954E+00 8.0932192091E+00 4.3575193426E+00 + 1.1952103370E+01 1.1919643247E+01 9.0749617235E+00 + 4.5510220152E+00 2.7513014411E-01 7.7596953567E+00 + 8.5540126605E+00 8.8764671629E-02 7.9190241582E+00 + 1.1863105595E+01 3.8177854532E+00 8.4295179707E+00 + 3.9001231705E+00 4.1556517001E+00 8.0917128371E+00 + 7.6874851775E+00 4.0270070214E+00 8.6689108169E+00 + 2.8268555353E-01 7.2766300006E+00 8.2861107492E+00 + 4.2636515438E+00 7.8713673230E+00 8.3008770075E+00 + 7.8785252624E+00 8.0679071114E+00 8.2331231242E+00 +:V: + -3.1836315359E-03 -1.1863907802E-03 6.7133612918E-03 + 3.4203719522E-04 1.2114408045E-02 7.0551249918E-04 + 1.1358511421E-02 -1.9877407038E-03 -1.0626533568E-02 + -5.6142117233E-03 -5.0086295510E-03 -1.1286722396E-02 + 3.8176492082E-03 3.9331538414E-03 -1.3618009388E-03 + -1.0900959064E-02 -2.0515705273E-03 -1.4745975624E-03 + -1.1785818701E-02 -9.5699975720E-03 -7.4187142958E-04 + 5.4995990602E-03 -2.1320884804E-04 -1.5155508882E-03 + 9.8446067811E-03 3.8045191183E-03 -8.1102446110E-03 + -9.8616075059E-03 -3.0160533699E-03 -1.2035233016E-02 + -1.6166988822E-03 -1.1028129215E-03 -8.3628830242E-03 + 4.2198023214E-03 3.9402323288E-03 -8.6374469225E-03 + 1.5074755316E-02 -2.2099489146E-03 2.9516182245E-03 + 1.0687915306E-02 -2.2828735746E-03 -1.0049127052E-03 + -1.1941125727E-02 1.2438863162E-02 -1.2351170192E-02 + -1.2382274953E-03 -1.2438235051E-02 -8.9893351796E-03 + -9.2449133512E-03 1.0054723063E-02 -2.6348518231E-03 + -3.8727437387E-03 -4.0781273435E-03 -9.1033884025E-03 + 7.9279817757E-03 -8.3895927411E-03 -3.8535520087E-03 + 8.9654142847E-03 2.3932473722E-03 -9.6307814940E-03 + -1.3555333526E-02 -1.4295820544E-03 -1.0060643552E-02 + 1.0993949011E-02 -5.1822674316E-03 -7.6317756174E-03 + -8.5764190847E-04 1.0961143117E-03 -9.7872632406E-03 + 2.4618989989E-03 -3.4168590482E-03 -4.3964006291E-03 + -1.7321823979E-03 -9.0288259297E-04 1.0286551873E-03 + -1.3654229553E-03 -2.5134133040E-03 -3.1099484702E-03 + -7.4199855094E-03 5.8517978029E-04 -4.4182749652E-03 + 1.0162963104E-02 -2.1372142433E-03 1.1533451012E-02 + -1.4384808887E-02 -2.6682255862E-03 5.0425682404E-03 + 1.5472118508E-02 -4.2443262391E-03 -1.3891307663E-02 + 9.8720124150E-03 1.2419762160E-03 -1.4238799023E-02 + -4.7638208074E-03 2.9797201762E-03 -7.4073599753E-03 + -3.3010330143E-05 7.7831373842E-04 -6.5420384230E-03 + -1.2344125984E-02 -8.5565987608E-04 -1.8935516099E-03 + -9.4642594464E-03 6.8682315053E-03 -9.5511578691E-03 + 5.8638046606E-03 1.8081336223E-04 -1.0776632021E-02 + 3.0159243399E-03 1.8621333208E-03 -6.7875693309E-03 + 1.3376635957E-02 5.8875900068E-03 -9.1582160662E-03 + -6.3932159849E-03 5.8317304819E-03 -7.9458072909E-03 + -7.7513589225E-03 -4.1995238120E-03 8.8967973968E-04 + -5.7193786566E-03 -1.1828977721E-02 -4.6962498026E-03 + 3.6251689720E-04 8.9768691461E-04 -4.6728815717E-03 + 3.3112905716E-04 -7.6253213208E-04 8.7985244967E-04 + 1.1178030688E-02 3.3363492303E-03 -1.4331883061E-04 + 1.0877701897E-02 -2.7739006614E-03 9.7220831353E-03 + -8.4464560247E-03 8.3674824475E-03 -2.8263953447E-03 + -2.9266654115E-03 -2.8995411610E-03 -3.9773409969E-03 + 1.2571749722E-03 -9.0540541682E-03 7.5183018667E-03 + 1.4669427674E-02 -1.4042635308E-03 1.8650464615E-03 + -4.1208042431E-03 -1.8880646419E-03 -3.0516758048E-03 + 6.9024823807E-03 1.8720564146E-03 -3.1930995892E-04 + -1.2478554828E-03 -5.5631811604E-03 -1.6260133613E-03 + 1.1752857346E-02 3.8842115127E-03 -8.4593914363E-03 + -6.5539265640E-03 2.7930956470E-03 -4.9816250451E-03 + 9.8159326195E-04 1.2183728124E-03 1.3201120606E-03 + -9.2238977194E-04 -6.7127855651E-04 4.0199016245E-04 + -2.0389170294E-04 -1.0300807945E-03 -1.5748333177E-03 + -2.1917826427E-03 2.3955569654E-03 1.3886209659E-03 + -9.0174259904E-04 -9.2223429093E-04 1.8255745649E-03 + -2.5209191161E-03 6.4322658919E-04 3.2393310093E-05 + 1.0917947113E-03 1.0200232998E-03 1.6036580251E-03 + -4.7959085577E-03 -7.7577562859E-04 2.0844342765E-03 + 1.2493337236E-04 -2.3173480762E-03 -7.2917972907E-04 + -3.1250418493E-05 -1.2645367060E-03 3.3810830961E-03 + 1.4710567506E-03 3.3060719928E-05 2.3941536332E-03 + -2.3913297534E-03 6.3040648242E-05 3.2649655014E-03 + -1.2749895186E-03 -7.0443273443E-04 1.5008663850E-03 + -7.3577984833E-04 -5.9310793432E-04 -3.0279692406E-03 + 7.8560290346E-04 2.3665389910E-03 3.3829487830E-03 + 1.8618289620E-03 4.3816911675E-04 2.4992197022E-03 + 2.3327543834E-04 3.3073039032E-03 -1.6709452361E-04 + -1.5347036597E-03 6.5749897303E-04 8.0268564625E-04 + -3.4599325454E-04 -8.3494475144E-04 5.9651984283E-03 + 3.5271561974E-03 2.3001343237E-03 -2.4640660757E-03 + 4.4900607436E-03 1.0732186507E-03 -1.1117097487E-03 + -8.1321177735E-04 -1.4848798701E-03 1.0045103643E-03 + -3.4006182032E-04 1.7355835804E-03 -4.8999477794E-04 + -2.0852306576E-03 3.5469821752E-04 2.9505031636E-03 + 1.7371713368E-03 -4.0846934103E-03 8.1609200490E-04 + 1.6870163911E-03 -8.1993122148E-04 5.1727917970E-04 + -4.2065892904E-04 4.2937090561E-04 7.8083788499E-04 +:F: + -4.1086860111E-02 -3.3626320431E-01 -2.6081833237E-02 + -7.7288706988E-03 3.6961500594E-01 -2.1862163056E-01 + 2.6365772316E-02 2.1318728488E-01 3.2149528713E-02 + -2.1071474117E-01 3.3958296250E-01 3.2024428868E-01 + -3.1548535796E-02 1.3844440952E-01 4.9555381048E-02 + -5.1887983864E-02 -6.2613151347E-02 -3.3228715330E-02 + 6.3782374619E-01 -4.5497893066E-02 -1.1111011327E-01 + 9.2214824753E-02 1.9855013997E-02 -2.6897166027E-01 + 1.5085606711E-01 4.5264605472E-01 -3.2461134782E-01 + -1.1283602691E-01 1.6866068870E-01 1.4719213492E-01 + -2.5409968930E-03 9.4593687854E-02 1.4127625392E-01 + 1.1080458742E-01 1.9409587215E-01 -3.3747800949E-01 + 5.6732647066E-02 9.4792968867E-02 -1.1599869737E-02 + 7.4776367453E-02 -2.7820730046E-01 2.2420962981E-01 + 3.1430012177E-02 3.0823738797E-01 -3.7702758568E-01 + -7.1484674016E-03 -9.1391190767E-02 1.3055036277E-01 + -1.9016626243E-02 9.1757434750E-02 -2.5407099575E-02 + -9.3358835922E-02 3.2571803610E-03 1.3988663116E-02 + 1.7367644743E-02 -6.1752845621E-02 -8.9275187610E-02 + -5.7706896922E-02 -1.3497110396E-01 7.1698160320E-03 + -3.9702702399E-01 1.3849212648E-01 2.3177546407E-02 + 6.8456844029E-02 1.1925521576E-01 3.3473871278E-03 + -9.6395624368E-02 3.8903440820E-02 -9.1181760328E-03 + 1.3997811541E-01 9.6222478756E-02 1.6702322114E-01 + 2.1281541235E-02 4.7478039246E-02 -1.3060142261E-03 + -1.1772567948E-01 1.6504908407E-01 6.5124612122E-01 + 3.9470633576E-03 4.7215156756E-02 -1.8803292220E-02 + 2.0352190820E-01 2.4684893344E-01 2.1185104864E-01 + -8.9794841116E-02 -1.9502945122E-01 -5.1494218754E-02 + 6.2783683076E-02 -2.2063815098E-01 -1.0382804530E-01 + 1.5416695256E-01 -9.8712628450E-02 -1.6067766545E-01 + -1.1012840339E-01 -1.1956143949E-01 2.1490937132E-01 + 3.2610030318E-02 -1.2575311448E-01 4.0714498100E-02 + 2.9278404599E-02 -4.1014584920E-02 1.7515779106E-02 + 1.0500977098E-01 -1.3583372724E-02 -7.9962752083E-02 + -5.6249533641E-02 -1.7864121837E-01 -1.6751770937E-01 + 5.4205556631E-02 -1.0810454669E-01 -3.6865024060E-02 + 8.0314187273E-02 3.3886442604E-03 -9.2349572234E-02 + -1.3132110754E-01 -5.9465655153E-02 1.4941758650E-01 + 4.9896910494E-02 -8.2484083590E-02 -1.0060313992E-02 + -1.0642486142E-01 -3.8409023131E-01 -1.2929189383E-01 + 5.6772828276E-03 1.1759934229E-01 4.1769687241E-02 + -7.2772012831E-03 -1.7455616365E-02 -1.5396114126E-02 + 2.1198415197E-01 -1.4333785089E-01 -1.5182535256E-01 + 7.2828355644E-02 1.2481606077E-01 7.9183801328E-02 + 2.1173406427E-01 4.9448623419E-03 1.3524215150E-01 + -1.6864925654E-01 -2.0613148462E-01 -7.1440270074E-02 + 2.6989218190E-02 -2.1087464587E-01 1.0513795239E-01 + -2.1611282255E-01 -1.5826947800E-01 1.1859335976E-01 + 1.0635056846E-01 -2.0126700495E-01 -1.9652221074E-01 + -2.0234144320E-02 2.2421918133E-02 1.1867963675E-01 + -7.2305197518E-02 -2.0557752615E-01 -2.3926168784E-01 + 1.8432865311E-01 -2.3896418512E-01 2.6509046855E-01 + 2.0862502498E-02 -1.0203413922E-01 -1.0783142240E-01 + 2.5419012716E-01 -1.7404348355E-01 -6.4334876586E-02 + 2.1595225813E-01 -3.8973660881E-01 -1.0207943459E-01 + -1.1699452374E-01 9.4247825472E-02 1.6138066462E-01 + -1.9614068688E-01 5.5741758796E-01 3.0390109874E-01 + -1.6341902485E-02 6.8961324299E-02 -2.0933292183E-02 + 1.1743612025E-01 -1.1704472075E-01 1.3227634241E-01 + -2.1614663660E-01 -3.5668526269E-01 -2.7766299584E-01 + 3.9339681819E-04 -1.9395817441E-01 1.7445992249E-01 + -7.8947343939E-01 -2.6710929959E-01 6.7137494510E-01 + 5.5339596343E-02 3.8938974405E-02 -2.8506744599E-02 + -1.4005118258E-01 8.6697925461E-02 -3.4431134547E-02 + -3.3336728043E-03 -8.6805922833E-02 -2.0295792294E-01 + -5.2925892077E-02 -4.5818798371E-02 -6.7838496028E-02 + 1.3590943405E-01 5.1972064489E-01 2.6790486537E-01 + -1.4903958609E-01 -2.8284574728E-01 -2.4775669334E-01 + -5.2938511494E-02 -5.3269194043E-02 7.4557641130E-02 + -3.7472056435E-01 1.2890278859E-01 -6.1111185276E-01 + -1.0856782645E-01 -1.1071586686E-01 -3.0578079729E-02 + 4.4304009430E-02 -2.3803295413E-01 -1.8245434528E-01 + -1.9798917501E-01 2.6211103863E-01 3.0830433257E-01 + 1.7118757450E-01 2.8693884341E-01 -1.5046256339E-02 + 2.4162811474E-01 -2.8743518202E-01 -4.1108341284E-01 + 1.9624488946E-01 3.6092415824E-01 1.9245706433E-02 + 5.1681376915E-02 1.2798268972E-01 -1.0177610975E-01 + -6.5328166356E-02 4.3088250628E-01 1.8573685513E-01 + -1.7181923866E-02 1.0386195854E-01 -9.9319889980E-02 + 1.9354989708E-01 -3.7612077972E-03 2.5645827513E-01 +:STRIO: + -2.8913188071E+02 1.9626577890E+00 1.5582374618E+01 + 1.9626577890E+00 -1.2392525476E+02 1.4581736146E+01 + 1.5582374618E+01 1.4581736146E+01 -2.3793130303E+02 +:STRESS: + -2.5927679054E+02 -2.0987380366E+01 2.0906047957E+01 + -2.0987380366E+01 -3.3429298089E+02 -1.6412802692E+01 + 2.0906047957E+01 -1.6412802692E+01 -2.8839405812E+02 +:PRESIO: 2.1699614617E+02 +:PRES: 2.9398794318E+02 +:PRESIG: 2.1970859799E+02 +:MIND: +H - H: 9.5054932481E-01 +O - O: 3.0820324159E+00 +H - O: 1.4270522581E+00 +:MDSTEP: 37 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50177.956725241 +:TEN: -2.4726334548E+01 +:KEN: 2.3541353124E-01 +:KENIG: 2.3835620038E-01 +:FEN: -2.4961748079E+01 +:UEN: -2.4732597105E+01 +:TSEN: -2.2915097424E-01 +:TENX: -2.4699373572E+01 +:R: + 1.1645375512E+01 2.4467370731E+00 1.8965410963E-01 + 3.9585674734E+00 1.8405284890E+00 1.1979979104E+01 + 9.6532341082E+00 5.1825918897E-01 9.8016660761E+00 + 1.1027699750E+01 4.5962627280E+00 9.4135469088E+00 + 4.6515268571E+00 6.2084100547E+00 1.0856957753E+01 + 6.7887846027E+00 5.6540718274E+00 1.0859072981E+01 + 9.4145447273E+00 7.9192262428E+00 1.1332814171E+01 + 4.2917419360E+00 9.4280474565E+00 1.1630002845E+01 + 9.2148473275E+00 8.8349993646E+00 1.0803578566E+01 + 1.0501375383E+01 9.6279211422E-01 1.0857159934E+00 + 3.7846239614E+00 1.2971456358E+00 1.8830623291E+00 + 8.2663048819E+00 9.6525973014E-01 3.2190068368E+00 + 1.7436667169E+00 5.0189962188E+00 3.8261998890E+00 + 5.9080932708E+00 5.8310168989E+00 2.7282807485E+00 + 5.7505563046E+00 6.8982491286E+00 1.7868640272E+00 + 1.1862472750E+01 7.3992866561E+00 2.2299849256E+00 + 2.6595948955E+00 1.0918674523E+01 2.7983810215E+00 + 7.4078156531E+00 9.1150091505E+00 1.7262075806E+00 + 1.0239876179E+00 1.1933292858E+01 7.1008159129E+00 + 5.4271992856E+00 2.0411821559E+00 5.6884908101E+00 + 6.9551257674E+00 3.5881479299E-01 6.5207303261E+00 + 1.5393406539E+00 4.6399993530E+00 6.0224964666E+00 + 3.9792468198E+00 5.4918571218E+00 5.7038247706E+00 + 8.0134545258E+00 5.2107260787E+00 6.4901953191E+00 + 1.1488886515E+01 9.6960160865E+00 7.1207976345E+00 + 4.0929536066E+00 8.5084520501E+00 5.7745690155E+00 + 6.8981715857E+00 9.2773477461E+00 6.7013755505E+00 + 1.1250272410E+00 9.6693782049E+00 8.5488461125E-01 + 2.4109378473E+00 1.0369993595E+01 1.5640627550E-01 + 9.6315417818E+00 1.1181078704E+01 1.0264925383E+01 + 6.9129849126E-01 3.5094117583E+00 1.0618788445E+01 + 3.2415773883E+00 3.1470458914E+00 9.7311345778E+00 + 8.1201422934E+00 2.9724410081E+00 1.0247548383E+01 + 1.0131458052E+01 5.9065099259E+00 1.0651394421E+01 + 2.6001183915E+00 7.7753532878E+00 1.0314528371E+01 + 8.6735097862E+00 6.6149856686E+00 9.9390688358E+00 + 4.2676946061E-01 1.1117096649E+01 2.4637082045E+00 + 5.5586821067E+00 1.1916757878E+01 2.7506611647E+00 + 7.1576131881E+00 1.1279464368E+01 1.6055629248E+00 + 1.0728160818E+01 1.9555251455E+00 3.1091695294E+00 + 3.4248313896E+00 2.2010509171E+00 3.1540976569E+00 + 7.9581124353E+00 2.4275149726E+00 2.4091033742E+00 + 2.4987084442E-01 6.1902423089E+00 3.5258701594E+00 + 5.4387756899E+00 7.3519696516E+00 3.4802633747E+00 + 9.4313637318E+00 5.9097083973E+00 4.6838898077E+00 + 1.0689329899E+01 1.1553254850E+01 6.7079445483E+00 + 3.8993430270E+00 1.0777104481E+01 6.7252201150E+00 + 8.2949422523E+00 1.0263000012E+01 8.4261361679E+00 + 2.5743539084E+00 2.4887850038E+00 7.1857538420E+00 + 3.3481986982E+00 2.9017315400E+00 7.0769315036E+00 + 9.0694688878E+00 2.9253855991E+00 7.0328090319E+00 + 2.4395858602E-02 5.9900424981E+00 7.1844620422E+00 + 5.5667243373E+00 7.6047047598E+00 5.4895519953E+00 + 7.0345472266E+00 7.0305646515E+00 6.7255818386E+00 + 1.3242112510E-01 2.1493651013E-01 4.5216732640E-01 + 3.7888946997E+00 6.1811907941E-03 2.3844596205E-01 + 8.1228103328E+00 1.1744214845E+01 1.1759482439E+01 + 1.1737151726E+01 4.1114470997E+00 1.8067881223E-01 + 3.8709697451E+00 3.8534745752E+00 5.0146424788E-01 + 7.5881902496E+00 4.1181755059E+00 1.5787695945E-01 + 2.0621241710E-01 8.2924260149E+00 4.9662945000E-01 + 3.2428214046E+00 7.9400999728E+00 3.9302835823E-01 + 8.1767408928E+00 7.7063928640E+00 1.1904020007E+01 + 1.1990517237E+01 1.1763746920E+01 4.7352048511E+00 + 4.3064533499E+00 1.1941574602E+01 4.4742250593E+00 + 7.6670637055E+00 1.4809522288E-01 4.6484908597E+00 + 1.1841252901E+01 3.9652943284E+00 4.4326099570E+00 + 3.8470935117E+00 3.6698566365E+00 3.6274122564E+00 + 8.1507489165E+00 4.4396006646E+00 4.7811849892E+00 + 2.8223720684E-01 8.0466453618E+00 4.5068149691E+00 + 4.1350471548E+00 8.4519772138E+00 4.3083334726E+00 + 7.7776125572E+00 8.0958999265E+00 4.3608226510E+00 + 1.1950688616E+01 1.1916128117E+01 9.0995235481E+00 + 4.5655187503E+00 2.8469840731E-01 7.7496177670E+00 + 8.5725909749E+00 9.3277363919E-02 7.9144322991E+00 + 1.1859820689E+01 3.8115739029E+00 8.4335426150E+00 + 3.8987774123E+00 4.1629193076E+00 8.0896965215E+00 + 7.6788956533E+00 4.0285081770E+00 8.6810561945E+00 + 2.8983481849E-01 7.2599008373E+00 8.2895327602E+00 + 4.2706079524E+00 7.8680143236E+00 8.3029824495E+00 + 7.8768461320E+00 8.0696778007E+00 8.2364203815E+00 +:V: + -3.2124638829E-03 -1.5418748285E-03 6.6553000192E-03 + 3.2889401942E-04 1.2438988009E-02 4.6047841323E-04 + 1.1326120960E-02 -1.7405394980E-03 -1.0531849161E-02 + -5.8392368861E-03 -4.5919465177E-03 -1.0862187681E-02 + 3.7609248964E-03 4.0778228028E-03 -1.3016745613E-03 + -1.0894752673E-02 -2.1096473744E-03 -1.5053380888E-03 + -1.1015632093E-02 -9.5816543518E-03 -8.7099493246E-04 + 5.5648093743E-03 -1.9652943413E-04 -1.8034868766E-03 + 9.9624183061E-03 4.2776471677E-03 -8.4264102605E-03 + -9.9417800882E-03 -2.8148386154E-03 -1.1820209054E-02 + -1.6114758170E-03 -9.8776175677E-04 -8.1618667304E-03 + 4.3199475063E-03 4.1217254472E-03 -8.9541250243E-03 + 1.5051527885E-02 -2.0954303397E-03 2.9293166684E-03 + 1.0732279029E-02 -2.5701089494E-03 -7.5813337543E-04 + -1.1865576645E-02 1.2712314123E-02 -1.2704790986E-02 + -1.2380827955E-03 -1.2477723899E-02 -8.7897305861E-03 + -9.2218439663E-03 1.0110893992E-02 -2.6482986097E-03 + -3.9624374098E-03 -4.0440792367E-03 -9.0397448016E-03 + 7.9078724734E-03 -8.4224451930E-03 -3.9278233347E-03 + 8.8537934531E-03 2.2269230646E-03 -9.5745414121E-03 + -1.3927163533E-02 -1.2729017568E-03 -9.9719202812E-03 + 1.1017816282E-02 -5.0253540717E-03 -7.5958846016E-03 + -9.6627670571E-04 1.1306743486E-03 -9.7490815072E-03 + 2.6060855589E-03 -3.2816845619E-03 -4.1751853764E-03 + -1.7020668651E-03 -8.3781567122E-04 1.0167974393E-03 + -1.4889177310E-03 -2.3241704113E-03 -2.3606394878E-03 + -7.3782111256E-03 6.3196507986E-04 -4.4141172547E-03 + 1.0328956764E-02 -1.8645401709E-03 1.1722274321E-02 + -1.4394022709E-02 -2.8620296453E-03 4.9595646076E-03 + 1.5455361337E-02 -4.4619559554E-03 -1.3934970404E-02 + 9.9842656635E-03 1.1325630496E-03 -1.4314800456E-02 + -4.8708093265E-03 2.8269067136E-03 -7.1293146754E-03 + 7.2442007447E-06 6.3183052562E-04 -6.4569088715E-03 + -1.2251381516E-02 -9.0946301505E-04 -1.8637429475E-03 + -9.2971547252E-03 6.8251593425E-03 -9.5828134155E-03 + 5.7663130587E-03 -1.6607073496E-05 -1.0907102413E-02 + 3.0605428843E-03 1.7306803592E-03 -6.7890824642E-03 + 1.3392086901E-02 5.8695939270E-03 -9.1975847519E-03 + -6.5068814984E-03 5.7325572950E-03 -7.7444174769E-03 + -7.6567068960E-03 -4.2693725008E-03 8.7404451273E-04 + -5.8089303490E-03 -1.2196595099E-02 -4.8105247727E-03 + 3.6435455821E-04 1.0289715069E-03 -4.6081666474E-03 + 3.2245071822E-04 -7.7972573677E-04 8.6413975959E-04 + 1.1360574830E-02 3.1601569144E-03 -3.1531206138E-04 + 1.0911307328E-02 -2.6252654537E-03 9.7693711213E-03 + -8.1566307525E-03 8.3275991673E-03 -2.6589624481E-03 + -3.1008784627E-03 -3.1073664339E-03 -4.0355379934E-03 + 1.2880443738E-03 -9.2234860224E-03 7.6073228372E-03 + 1.4359640324E-02 -1.5881432720E-03 1.9889026298E-03 + -3.9799331666E-03 -2.0953820347E-03 -3.2584442432E-03 + 6.8478798788E-03 1.8900028530E-03 -1.8143799810E-04 + -1.3248427869E-03 -5.7638464124E-03 -1.8902892131E-03 + 1.1894813640E-02 3.6033584309E-03 -8.1230815954E-03 + -6.4934905188E-03 2.6641448789E-03 -5.0726888928E-03 + 1.0134826006E-03 1.1880830207E-03 1.3055152872E-03 + -8.8803529046E-04 -7.2270772908E-04 3.8405350075E-04 + -2.1729796061E-04 -1.0123745858E-03 -1.5466628565E-03 + -2.2077676241E-03 2.4598491037E-03 1.4203119301E-03 + -9.0006497543E-04 -9.0671413572E-04 1.8148260219E-03 + -2.4923136186E-03 6.2371792577E-04 5.0293153453E-05 + 1.0568459283E-03 9.6673751839E-04 1.5567413518E-03 + -4.7729335045E-03 -7.9872929226E-04 2.0961585000E-03 + 1.2578631578E-05 -2.3432548644E-03 -6.3232953211E-04 + -2.2955882492E-05 -1.2535855140E-03 3.3602904308E-03 + 1.4456970327E-03 4.5160203252E-05 2.3756342904E-03 + -2.3787858609E-03 5.2191872093E-05 3.2178557504E-03 + -1.2750046793E-03 -7.0651221483E-04 1.4836213187E-03 + -7.1315758123E-04 -5.1893732904E-04 -2.9765615469E-03 + 7.6050094087E-04 2.3154959440E-03 3.3299547098E-03 + 1.8450372138E-03 4.2761095017E-04 2.4967697717E-03 + 1.8043401524E-04 3.3095227092E-03 -2.5292998692E-04 + -1.5415314535E-03 6.3919390042E-04 7.9400688442E-04 + -3.3684680519E-04 -8.6443302036E-04 5.9102740860E-03 + 3.4815466716E-03 2.3259191607E-03 -2.4093209810E-03 + 4.4896458787E-03 1.1067065399E-03 -1.1102519464E-03 + -7.7410949557E-04 -1.5197555310E-03 9.4070157384E-04 + -3.1033499445E-04 1.7786889123E-03 -4.8658042332E-04 + -2.0677601246E-03 3.7162356077E-04 2.9211730543E-03 + 1.7199205616E-03 -4.0048017659E-03 8.3835159354E-04 + 1.6763788002E-03 -8.0101554156E-04 5.0140956578E-04 + -3.9216483702E-04 4.2648559079E-04 8.1212158920E-04 +:F: + -3.6676000095E-02 -3.0676014288E-01 -2.1650966767E-02 + -1.2844467609E-02 3.0900663064E-01 -2.1197727677E-01 + 1.0155807715E-02 2.1063601861E-01 4.8357403607E-02 + -2.3666453271E-01 3.6106149014E-01 3.4231082706E-01 + -3.7821830726E-02 1.5186185234E-01 4.6245112245E-02 + -2.7477010849E-02 -5.7849497961E-02 -3.3757112530E-02 + 6.3626129685E-01 -5.4644833982E-02 -1.2503622549E-01 + 6.9554060614E-02 8.0856035200E-03 -2.5646640660E-01 + 1.4064562574E-01 4.2163943032E-01 -3.0580967736E-01 + -1.1176478343E-01 1.6472276347E-01 1.3597705596E-01 + -1.5657243861E-03 1.0118619667E-01 1.4740358239E-01 + 1.0257426913E-01 1.6185971740E-01 -2.9822875035E-01 + 2.6934948950E-02 9.0854961037E-02 -3.6406517826E-03 + 9.2896201111E-02 -2.5234752349E-01 2.0701445634E-01 + 4.0892854807E-03 2.8200530920E-01 -3.5528498394E-01 + -2.8644687373E-03 -8.2116629920E-02 1.5041876885E-01 + -1.6575935669E-02 9.1693833198E-02 -2.0399300549E-02 + -9.8525215140E-02 2.3562106545E-02 2.3862836617E-02 + 1.2573873671E-02 -6.6352228206E-02 -7.4979634163E-02 + -6.6745345847E-02 -1.4143199100E-01 1.3120106046E-02 + -3.7770763408E-01 1.2872648208E-01 5.1405366264E-02 + 6.5246208296E-02 1.1725127965E-01 -2.7218349018E-03 + -1.0421682796E-01 3.1746250712E-02 -4.0551130056E-03 + 1.3726534553E-01 1.1620653201E-01 1.9053529886E-01 + 1.7991916175E-02 6.0929044945E-02 -1.1282479077E-02 + -1.1356700451E-01 1.5117950201E-01 6.5761539315E-01 + 8.9145786237E-03 4.0971954983E-02 -1.0439136692E-02 + 1.7644170788E-01 2.2110641102E-01 2.2014411028E-01 + -4.5933739052E-02 -1.7230333346E-01 -5.4524180484E-02 + 3.5704628993E-02 -2.0220573783E-01 -8.9166989455E-02 + 1.2766174521E-01 -8.5870629398E-02 -9.2800863137E-02 + -1.1995214047E-01 -1.2791175809E-01 2.1889906552E-01 + 3.8816902834E-02 -1.2870465342E-01 5.6652962708E-02 + 3.3526297956E-02 -6.1916132650E-02 1.9872583339E-02 + 1.1413176070E-01 -6.1664634415E-03 -5.5645197211E-02 + -6.8762735336E-02 -1.7150119751E-01 -1.5426259068E-01 + 5.0284358232E-02 -1.1059165990E-01 -2.2130708580E-02 + 5.8161408530E-02 1.3392561998E-02 -5.3737582822E-02 + -1.2416766952E-01 -6.8807871116E-02 1.4338705831E-01 + 5.4400934718E-02 -7.6762923358E-02 -1.0409319602E-02 + -1.0052350383E-01 -3.6882142785E-01 -1.1320668446E-01 + 6.0288381212E-04 1.2368873129E-01 3.4739574031E-02 + -5.4339185367E-03 -1.9494307054E-02 -5.2930095944E-03 + 2.0587856314E-01 -1.4281927956E-01 -1.5571508800E-01 + 7.7255925893E-02 1.1692209673E-01 8.5686172176E-02 + 2.3443772972E-01 -6.5789373309E-03 1.3954273069E-01 + -1.6593200020E-01 -1.8809435074E-01 -6.5209993903E-02 + 3.8422714340E-02 -1.6601500894E-01 1.1578655103E-01 + -2.1399769573E-01 -1.8090213401E-01 1.1748723713E-01 + 1.1038613559E-01 -1.8366435106E-01 -1.9708311235E-01 + -1.9769252637E-02 2.5072064883E-02 1.2424718260E-01 + -7.5173921567E-02 -1.9798897336E-01 -2.4494956132E-01 + 1.6600761028E-01 -2.2906873901E-01 2.6377161923E-01 + 3.2422661938E-02 -1.0448318564E-01 -9.5690956581E-02 + 2.6169506436E-01 -1.7425327588E-01 -5.5215003567E-02 + 2.0935888488E-01 -3.8217442069E-01 -1.2522232691E-01 + -8.6127423652E-02 8.8408210010E-02 1.3344206961E-01 + -1.7445056683E-01 5.1010681012E-01 2.3599638707E-01 + -1.9337089955E-02 8.9869884530E-02 -1.0862287314E-02 + 1.2120425522E-01 -1.1660445646E-01 1.2312607535E-01 + -2.0641126083E-01 -3.3005506586E-01 -2.8050391050E-01 + 8.6813718440E-03 -1.8193322658E-01 1.2877191775E-01 + -7.9202157091E-01 -2.5214086398E-01 6.5092965939E-01 + 5.9962149607E-02 3.2690806564E-02 -4.2912140934E-02 + -1.2183970978E-01 8.6678158647E-02 -6.9851074498E-02 + 2.3254254513E-02 -6.2541550068E-02 -2.4847702429E-01 + -3.1297908684E-02 -3.0019333769E-02 -7.7272608507E-02 + 1.3569631575E-01 4.9065224239E-01 2.5995815152E-01 + -1.5436895913E-01 -2.8343957673E-01 -2.7916261835E-01 + -6.1974626734E-02 -6.7249110748E-02 5.5451899495E-02 + -3.5757141924E-01 1.2041033691E-01 -6.1439902963E-01 + -8.9161725230E-02 -1.0496308345E-01 -3.9330138410E-02 + 6.2313145263E-02 -2.3421638444E-01 -2.0163178677E-01 + -2.1494302989E-01 2.5427939869E-01 3.0393583566E-01 + 1.1879334151E-01 2.5760173315E-01 -3.7577799818E-02 + 2.5805424346E-01 -3.0386565031E-01 -4.2557096194E-01 + 2.0195843816E-01 3.6333864158E-01 -3.2212496301E-03 + 5.8116027615E-02 1.3486808392E-01 -1.1881155506E-01 + -6.4293538709E-02 4.3037716810E-01 1.8299041001E-01 + -2.2173397120E-02 1.0975389133E-01 -9.1138436552E-02 + 1.8190070548E-01 -8.7722902255E-03 2.3762988055E-01 +:STRIO: + -2.8799351255E+02 1.7983142349E+00 1.4997218752E+01 + 1.7983142349E+00 -1.2539563968E+02 1.6111770170E+01 + 1.4997218752E+01 1.6111770170E+01 -2.3583627095E+02 +:STRESS: + -2.5818087604E+02 -2.0822925271E+01 1.8969694632E+01 + -2.0822925271E+01 -3.3156698367E+02 -1.4545384850E+01 + 1.8969694632E+01 -1.4545384850E+01 -2.8468608651E+02 +:PRESIO: 2.1640847440E+02 +:PRES: 2.9147798207E+02 +:PRESIG: 2.1911358033E+02 +:MIND: +H - H: 8.8385683333E-01 +O - O: 3.0587351910E+00 +H - O: 1.3797581261E+00 +:MDSTEP: 38 +:MDTM: 22.07 +:TWIST: 0 +:TEL: 50000 +:TIO: 49755.3438927971 +:TEN: -2.4722712775E+01 +:KEN: 2.3343081242E-01 +:KENIG: 2.3634869758E-01 +:FEN: -2.4956143587E+01 +:UEN: -2.4720782602E+01 +:TSEN: -2.3536098508E-01 +:TENX: -2.4692781210E+01 +:R: + 1.1632046808E+01 2.4396667169E+00 2.1704009943E-01 + 3.9598934384E+00 1.8925272743E+00 1.1981384033E+01 + 9.6999495253E+00 5.1157410365E-01 9.7583612258E+00 + 1.1003076728E+01 4.5781728784E+00 9.3695644326E+00 + 4.6669431866E+00 6.2255742889E+00 1.0851699255E+01 + 6.7438071796E+00 5.6452401876E+00 1.0852788674E+01 + 9.3706138618E+00 7.8795988153E+00 1.1328932479E+01 + 4.3148446769E+00 9.4272560862E+00 1.1621971058E+01 + 9.2562446201E+00 8.8536152917E+00 1.0768129018E+01 + 1.0460130393E+01 9.5157138027E-01 1.0373038358E+00 + 3.7779770301E+00 1.2933091170E+00 1.8497582336E+00 + 8.2843525528E+00 9.8262822291E-01 3.1813994376E+00 + 1.8057791273E+00 5.0105693049E+00 3.8382674831E+00 + 5.9525531647E+00 5.8198343095E+00 2.7256371897E+00 + 5.7016501449E+00 6.9513118502E+00 1.7336617578E+00 + 1.1857362104E+01 7.3476562795E+00 2.1940994879E+00 + 2.6215393885E+00 1.0960569967E+01 2.7874159664E+00 + 7.3912512371E+00 9.0983923310E+00 1.6889968980E+00 + 1.0566169804E+00 1.1898417005E+01 7.0844489963E+00 + 5.4635435753E+00 2.0500334264E+00 5.6490504315E+00 + 6.8968320942E+00 3.5386688967E-01 6.4797408693E+00 + 1.5849133146E+00 4.6195553072E+00 5.9911762009E+00 + 3.9750207879E+00 5.4965922022E+00 5.6636248768E+00 + 8.0245175693E+00 5.1974678550E+00 6.4734266540E+00 + 1.1481911645E+01 9.6927040179E+00 7.1249631075E+00 + 4.0865512312E+00 8.4992225666E+00 5.7663679414E+00 + 6.8677757602E+00 9.2800483776E+00 6.6831541148E+00 + 1.1680189004E+00 9.6622062988E+00 9.0372192251E-01 + 2.3514917724E+00 1.0357793873E+01 1.7672510532E-01 + 9.6953394019E+00 1.1162213708E+01 1.0207271118E+01 + 7.3275562863E-01 3.5138808662E+00 1.0559559877E+01 + 3.2212183493E+00 3.1584020552E+00 9.7022535730E+00 + 8.1202625056E+00 2.9747461548E+00 1.0221061727E+01 + 1.0081029933E+01 5.9026165644E+00 1.0643757420E+01 + 2.5620566450E+00 7.8034755613E+00 1.0274893836E+01 + 8.6971212846E+00 6.6145180292E+00 9.8937454018E+00 + 4.3950354599E-01 1.1123973948E+01 2.4356687945E+00 + 5.6140261753E+00 1.1940986371E+01 2.7126191705E+00 + 7.1304996521E+00 1.1302936603E+01 1.5739704095E+00 + 1.0696722770E+01 1.9377460465E+00 3.1127485378E+00 + 3.4006501805E+00 2.1499121717E+00 3.1340028405E+00 + 7.9596158853E+00 2.4320447847E+00 2.3901871281E+00 + 2.5118749540E-01 6.1869825263E+00 3.5294202441E+00 + 5.4860886962E+00 7.3646649369E+00 3.4786010710E+00 + 9.4765252639E+00 5.8991579179E+00 4.7243633452E+00 + 1.0656249965E+01 1.1587569951E+01 6.6973078041E+00 + 3.8861734836E+00 1.0763856607E+01 6.7084318855E+00 + 8.3003416282E+00 1.0224589909E+01 8.4577667509E+00 + 2.6330532400E+00 2.4818168469E+00 7.1942265228E+00 + 3.3320484069E+00 2.8926658690E+00 7.0630398918E+00 + 9.0976531652E+00 2.9332354664E+00 7.0323502472E+00 + 1.8759241563E-02 5.9658202916E+00 7.1760992194E+00 + 5.6161469344E+00 7.6190263877E+00 5.4566786429E+00 + 7.0078533659E+00 7.0413043630E+00 6.7044470229E+00 + 1.3667587141E-01 2.1978330896E-01 4.5753311703E-01 + 3.7852951297E+00 3.0898587860E-03 2.3999252651E-01 + 8.1218892891E+00 1.1740067249E+01 1.1753145442E+01 + 1.1727999119E+01 4.1217372583E+00 1.8660317704E-01 + 3.8672535736E+00 3.8497629910E+00 5.0894266066E-01 + 7.5779512343E+00 4.1207126087E+00 1.5812036892E-01 + 2.1050877033E-01 8.2963146691E+00 5.0296490572E-01 + 3.2231475951E+00 7.9367539148E+00 4.0170747391E-01 + 8.1765606813E+00 7.6966589491E+00 1.1901603963E+01 + 1.1990440171E+01 1.1758588610E+01 4.7490450290E+00 + 4.3123775165E+00 1.1941786172E+01 4.4839981124E+00 + 7.6572640069E+00 1.4829205813E-01 4.6616836209E+00 + 1.1835987541E+01 3.9623729456E+00 4.4387035243E+00 + 3.8441932891E+00 3.6678610883E+00 3.6152175913E+00 + 8.1538388403E+00 4.4490632156E+00 4.7948308858E+00 + 2.8982518863E-01 8.0483884778E+00 4.5171241161E+00 + 4.1356862211E+00 8.4656559569E+00 4.3071107498E+00 + 7.7712314899E+00 8.0985042398E+00 4.3640844096E+00 + 1.1949318228E+01 1.1912495877E+01 9.1238294930E+00 + 4.5798083994E+00 2.9436148258E-01 7.7397744291E+00 + 8.5911342858E+00 9.7915225277E-02 7.9098442902E+00 + 1.1856705045E+01 3.8052196971E+00 8.4372959497E+00 + 3.8975572355E+00 4.1703583886E+00 8.0876896565E+00 + 7.6703883688E+00 4.0300797071E+00 8.6930638780E+00 + 2.9690632914E-01 7.2435171997E+00 8.2930424704E+00 + 4.2775123042E+00 7.8647443064E+00 8.3050227995E+00 + 7.8752827358E+00 8.0714334114E+00 8.2398379686E+00 +:V: + -3.2254239733E-03 -1.7687732926E-03 6.6149633729E-03 + 3.3311121431E-04 1.2569944914E-02 2.8971640479E-04 + 1.1276086348E-02 -1.5287038058E-03 -1.0444192897E-02 + -6.0757344592E-03 -4.2547950040E-03 -1.0492011944E-02 + 3.7319090676E-03 4.1312612140E-03 -1.2760545867E-03 + -1.0888164755E-02 -2.1226428935E-03 -1.5259392814E-03 + -1.0208233614E-02 -9.6287139310E-03 -9.9926401167E-04 + 5.6234690672E-03 -1.7610504975E-04 -1.9607147594E-03 + 1.0019083248E-02 4.6941281161E-03 -8.6713476459E-03 + -1.0005591560E-02 -2.7011433415E-03 -1.1650319247E-02 + -1.6062089043E-03 -9.4075577480E-04 -8.0208899064E-03 + 4.3886942384E-03 4.2132284442E-03 -9.1189420431E-03 + 1.5008152616E-02 -2.0179698107E-03 2.8898248533E-03 + 1.0736882796E-02 -2.7364026743E-03 -6.3720994269E-04 + -1.1798797777E-02 1.2804270197E-02 -1.2867896553E-02 + -1.2558555168E-03 -1.2469844674E-02 -8.6610924795E-03 + -9.1934368518E-03 1.0092432037E-02 -2.6386114461E-03 + -4.0042274871E-03 -3.9940315980E-03 -8.9607203755E-03 + 7.9008580597E-03 -8.4093940831E-03 -3.9509166389E-03 + 8.7785192476E-03 2.1661811464E-03 -9.5124228065E-03 + -1.4082651909E-02 -1.1835432716E-03 -9.8669947239E-03 + 1.1005488245E-02 -4.9210070530E-03 -7.5447110989E-03 + -1.0162886831E-03 1.1520164521E-03 -9.6949231543E-03 + 2.6573462959E-03 -3.1806142906E-03 -4.0012726778E-03 + -1.6888187679E-03 -8.1589746469E-04 1.0055085339E-03 + -1.5990498264E-03 -2.2015475245E-03 -1.7414493825E-03 + -7.3526228570E-03 6.9312866263E-04 -4.4112096169E-03 + 1.0380241662E-02 -1.6786570360E-03 1.1822756262E-02 + -1.4329251448E-02 -2.9167841158E-03 4.8714727552E-03 + 1.5410168610E-02 -4.6310820813E-03 -1.3875892135E-02 + 1.0051746649E-02 1.0678984991E-03 -1.4301641766E-02 + -4.9223894187E-03 2.7204895755E-03 -6.9351016260E-03 + 4.2712328693E-05 5.1369843586E-04 -6.3685200574E-03 + -1.2147013602E-02 -9.5056983304E-04 -1.8450453801E-03 + -9.1980621212E-03 6.7793780147E-03 -9.5850544390E-03 + 5.7056604073E-03 -1.5408082722E-04 -1.0978140868E-02 + 3.0717662607E-03 1.6520164785E-03 -6.7435512051E-03 + 1.3364545210E-02 5.8375734814E-03 -9.1996175549E-03 + -6.5569138431E-03 5.6488395691E-03 -7.6061790457E-03 + -7.5931731872E-03 -4.2868081588E-03 8.6275197076E-04 + -5.8895442474E-03 -1.2419285394E-02 -4.8496670953E-03 + 3.5817771377E-04 1.1160545197E-03 -4.5820393439E-03 + 3.1459935513E-04 -8.0375588631E-04 8.4190986778E-04 + 1.1425398542E-02 3.0381854687E-03 -4.3770170366E-04 + 1.0930317347E-02 -2.5156610297E-03 9.7497203202E-03 + -7.9928612533E-03 8.2729687434E-03 -2.5796692031E-03 + -3.2034841196E-03 -3.2242471243E-03 -4.0395519330E-03 + 1.2985252922E-03 -9.2797541081E-03 7.6431267036E-03 + 1.3741101423E-02 -1.9487840213E-03 2.0794739777E-03 + -3.5708106375E-03 -2.0578691502E-03 -3.5012373396E-03 + 6.8170782921E-03 1.8767979773E-03 -1.2153995461E-04 + -1.3744810101E-03 -5.8773384803E-03 -2.0811600838E-03 + 1.1965510494E-02 3.4064376366E-03 -7.8882497203E-03 + -6.4589723666E-03 2.5519677766E-03 -5.1029665159E-03 + 1.0291058957E-03 1.1688332293E-03 1.2943806916E-03 + -8.6308656027E-04 -7.5208694322E-04 3.6498813833E-04 + -2.2833838841E-04 -9.9862650798E-04 -1.5279607558E-03 + -2.2083082367E-03 2.4977960081E-03 1.4371165900E-03 + -8.9766559051E-04 -8.8695952066E-04 1.7970333269E-03 + -2.4693995962E-03 6.0779017449E-04 6.9014587700E-05 + 1.0170424349E-03 9.2889113654E-04 1.5214448213E-03 + -4.7361006611E-03 -8.1577770777E-04 2.0986153447E-03 + -9.4082670235E-05 -2.3550301492E-03 -5.4887101065E-04 + -1.8426165139E-05 -1.2420772837E-03 3.3373501858E-03 + 1.4219586802E-03 5.0726775342E-05 2.3534217261E-03 + -2.3574873056E-03 4.0633299217E-05 3.1821887228E-03 + -1.2732497446E-03 -7.1210005097E-04 1.4701023517E-03 + -6.9300200803E-04 -4.6707543324E-04 -2.9301576468E-03 + 7.4083245179E-04 2.2749032231E-03 3.2825909251E-03 + 1.8293306945E-03 4.2637924189E-04 2.4911559835E-03 + 1.4181344062E-04 3.3041328418E-03 -3.2677080893E-04 + -1.5267830366E-03 6.3408864380E-04 7.8070576418E-04 + -3.1903529665E-04 -8.7788356938E-04 5.8625508819E-03 + 3.4493635849E-03 2.3304665227E-03 -2.3595737100E-03 + 4.4707157220E-03 1.1246333413E-03 -1.1069689344E-03 + -7.3856590297E-04 -1.5554204349E-03 8.8573407134E-04 + -2.8259949532E-04 1.8138303976E-03 -4.7198532147E-04 + -2.0558468923E-03 3.7920641237E-04 2.8892790420E-03 + 1.7077722094E-03 -3.9384094865E-03 8.5452436193E-04 + 1.6630908285E-03 -7.8678211636E-04 4.9525077147E-04 + -3.7221869682E-04 4.2405485674E-04 8.2713631738E-04 +:F: + -1.7819164014E-02 -1.1241267625E-01 1.4893834404E-02 + 2.3571259311E-02 4.5859003169E-02 -8.7638719561E-02 + 1.1490222632E-02 1.4961283463E-01 4.7658955820E-03 + -2.4162664844E-01 1.9448560957E-01 2.1073572539E-01 + 2.2923168991E-02 -1.6814626973E-02 -1.3345918586E-02 + -6.7327245370E-02 1.4075399601E-02 -1.7652936343E-02 + 6.9395736865E-01 -1.2286257024E-01 -1.1192205384E-01 + 8.9332879584E-02 2.6367428162E-02 -4.1184706564E-02 + 5.7691860784E-02 3.6192306884E-01 -2.1281171353E-01 + -9.9098511132E-02 1.0237441650E-02 5.1001670468E-02 + -4.8123709718E-03 -2.7129882157E-02 2.3856517133E-02 + 6.2104013193E-02 4.1408011564E-02 -8.2862522181E-02 + 4.3000857818E-02 2.6607822619E-02 -3.8047321692E-02 + 2.0251117034E-02 -6.8946019429E-02 9.3074910911E-04 + -1.1898041043E-03 6.0745133793E-03 -5.9435084387E-02 + -4.0894787604E-02 -2.5867342706E-02 -7.2730506357E-03 + -2.3010433987E-02 -2.5701819533E-02 1.1754632030E-02 + -1.4648565073E-02 2.6024299507E-02 2.8478484964E-02 + 5.2262870262E-02 7.2346728391E-03 -4.5576130713E-03 + 1.9264615219E-02 5.5030080556E-02 3.8831246173E-03 + -3.5399856810E-02 1.7969285580E-02 3.7949112971E-02 + 2.0538579565E-02 1.9444064900E-02 1.9581147821E-02 + 5.6989348529E-03 1.7319583181E-02 5.1747344249E-03 + -2.0488197573E-02 3.1703984746E-02 7.8366748706E-02 + -1.1041773795E-02 -3.0086563320E-02 1.1204871598E-03 + -9.7132691962E-02 4.4478470575E-02 4.2204821452E-01 + -3.5492759583E-02 7.4137260821E-02 -2.7547032065E-02 + 1.5898465634E-02 9.1709618563E-02 7.3438521673E-02 + 2.0532736832E-02 4.6801202357E-02 -5.3864835572E-02 + 3.4943357387E-02 -1.4263206612E-01 5.8116000355E-02 + 9.0152231861E-02 -1.8218768567E-02 -2.3744942200E-02 + -1.9539922209E-02 -3.3968427462E-02 5.7269247337E-02 + 2.4420960911E-02 -7.5504388355E-02 3.7622778505E-02 + 3.2544772617E-02 -2.0186534645E-02 -4.7981868765E-03 + -2.8567128829E-02 -8.6263727009E-03 -4.2053856178E-02 + 1.7130600560E-02 -7.3495321154E-02 -7.8911254186E-02 + -3.6779471569E-04 -1.2581032421E-02 3.6830970986E-02 + 2.3745983790E-02 -1.3022162370E-02 -3.9823586519E-02 + -2.8566663819E-02 -2.4232137598E-02 2.7078226225E-02 + -1.6123456780E-02 3.9617483403E-03 -1.1550934931E-03 + -9.9850014003E-02 -1.4704664950E-01 -3.5448033113E-03 + -8.0406150341E-03 4.1463963856E-02 -3.3270198403E-02 + -5.3958166340E-03 -3.0926969760E-02 -2.5847151902E-02 + 2.0661516717E-02 -4.3503608242E-02 -6.5338316179E-02 + 6.3298904895E-02 5.2606290026E-02 -2.5151101872E-02 + -2.2533773962E-02 -9.2817345226E-03 -2.4326605607E-02 + -4.7126427019E-02 -5.0450666619E-02 1.8598860068E-02 + -7.1612455540E-03 -2.4389864055E-02 2.2368485389E-02 + -7.4717096612E-01 -4.7691168922E-01 6.3264936993E-02 + 5.7932259296E-01 2.2998277952E-01 -2.6718317632E-01 + 3.1876791001E-02 -3.0107453427E-02 -1.9345893324E-02 + -2.6184660006E-02 -6.0498113715E-02 -1.1346690801E-01 + 7.6216437178E-02 -8.6401367427E-02 7.5019067896E-02 + -3.4445692813E-02 -6.9246824934E-02 -7.8365656326E-03 + 3.8059435464E-02 -5.7903386982E-03 -8.9822366008E-04 + 7.4616981904E-02 -8.9602369432E-02 -1.1466857407E-01 + -8.6944674936E-02 2.7449774936E-02 1.0998948509E-02 + -4.6955398933E-03 2.1781985286E-01 1.1207349142E-01 + -1.6634460327E-02 1.1917217736E-01 -9.9882338608E-02 + 9.3666889040E-03 -6.0280665069E-02 1.4563891308E-01 + -2.7460670242E-01 -1.3027456002E-01 -9.7921039286E-02 + 1.4164668704E-01 -1.2130102735E-01 6.8814028727E-02 + -7.1597363539E-01 -9.6470378098E-02 4.8066640090E-01 + 2.3380453325E-03 3.2742221422E-02 -2.0605936968E-02 + -1.0169376430E-01 -4.4180297189E-03 -5.9859683056E-02 + 9.3280907430E-02 -9.6927130052E-02 -6.1552364968E-03 + -4.2915950735E-02 -1.0391499760E-01 1.2620552100E-03 + 9.4053573208E-02 2.0274425423E-01 1.6531572333E-01 + -6.4812391640E-02 -1.1097277229E-01 -1.3223971874E-01 + -1.6909404160E-02 8.3040257916E-02 5.9075376889E-02 + -1.7479048428E-01 6.0418912306E-02 -4.4989864777E-01 + 1.7806728980E-01 8.2389495136E-02 -8.7167244965E-02 + 1.6350605901E-01 -2.3221496897E-02 -1.4417924663E-02 + 3.0082551128E-02 -9.2705689599E-03 2.1270066057E-01 + -3.7851828696E-02 8.1982794932E-02 -2.2199689607E-03 + 1.8466028337E-01 -3.1875097749E-01 -2.7899920925E-01 + 1.6631812455E-01 2.7198678150E-01 1.7190569149E-01 + -5.0197830010E-02 1.2764611768E-03 -1.0548873296E-01 + 2.6029084542E-02 1.9780584465E-01 1.1093361134E-01 + -3.5595920901E-02 2.9388687386E-02 4.2957112998E-02 + 6.9820763681E-02 7.5130107402E-03 3.7873438325E-02 +:STRIO: + -2.8491866817E+02 1.8937188741E+00 1.4591039861E+01 + 1.8937188741E+00 -1.2573105190E+02 1.7113481838E+01 + 1.4591039861E+01 1.7113481838E+01 -2.3310774442E+02 +:STRESS: + -2.1706292041E+02 -6.5467543729E+00 1.2794644386E+01 + -6.5467543729E+00 -2.4279187296E+02 -3.1612822153E+00 + 1.2794644386E+01 -3.1612822153E+00 -2.6472222698E+02 +:PRESIO: 2.1458582150E+02 +:PRES: 2.4152567345E+02 +:PRESIG: 2.1726814426E+02 +:MIND: +H - H: 8.2134103420E-01 +O - O: 3.0357090921E+00 +H - O: 1.3368554976E+00 +:MDSTEP: 39 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49419.0536600176 +:TEN: -2.4729105791E+01 +:KEN: 2.3185308235E-01 +:KENIG: 2.3475124588E-01 +:FEN: -2.4960958873E+01 +:UEN: -2.4725597888E+01 +:TSEN: -2.3536098508E-01 +:TENX: -2.4697118092E+01 +:R: + 1.1618706820E+01 2.4321123697E+00 2.4434844371E-01 + 3.9613217284E+00 1.9444602462E+00 1.1982374558E+01 + 9.7464678873E+00 5.0561944602E-01 9.7153106205E+00 + 1.0977463909E+01 4.5610829143E+00 9.3267960723E+00 + 4.6823833064E+00 6.2425684571E+00 1.0846406983E+01 + 6.6987582659E+00 5.6365212329E+00 1.0846456095E+01 + 9.3301402479E+00 7.8396133913E+00 1.1324551982E+01 + 4.3382383228E+00 9.4265913716E+00 1.1613791117E+01 + 9.2976878597E+00 8.8738117052E+00 1.0731881482E+01 + 1.0418646404E+01 9.4045831916E-01 9.8938795386E-01 + 3.7713433850E+00 1.2893672087E+00 1.8167434083E+00 + 8.3025918113E+00 1.0000958602E+00 3.1436089193E+00 + 1.8677582450E+00 5.0023110901E+00 3.8500937546E+00 + 5.9968687668E+00 5.8083915700E+00 2.7230121217E+00 + 5.6530006038E+00 7.0041183515E+00 1.6804687241E+00 + 1.1852088992E+01 7.2961825553E+00 2.1583726341E+00 + 2.5835810345E+00 1.1002121524E+01 2.7765642573E+00 + 7.3747076004E+00 9.0819854003E+00 1.6521178834E+00 + 1.0893140824E+00 1.1863761678E+01 7.0681486490E+00 + 5.4997824939E+00 2.0590927366E+00 5.6098394856E+00 + 6.8386865334E+00 3.4902893214E-01 6.4391473036E+00 + 1.6303370536E+00 4.5993111150E+00 5.9601147229E+00 + 3.9708438659E+00 5.5013823103E+00 5.6236644831E+00 + 8.0354261949E+00 5.1844278862E+00 6.4571116975E+00 + 1.1474922898E+01 9.6892700221E+00 7.1291114552E+00 + 4.0797322235E+00 8.4902490505E+00 5.7601702336E+00 + 6.8373780804E+00 9.2830787243E+00 6.6649024577E+00 + 1.2108539302E+00 9.6554986075E+00 9.5263840735E-01 + 2.2924596605E+00 1.0345876823E+01 1.9668495028E-01 + 9.7589572885E+00 1.1142787645E+01 1.0150195696E+01 + 7.7440909344E-01 3.5182414364E+00 1.0500538543E+01 + 3.2008777205E+00 3.1695396464E+00 9.6737932527E+00 + 8.1204954506E+00 2.9766884078E+00 1.0194891710E+01 + 1.0031023207E+01 5.8986503534E+00 1.0636139079E+01 + 2.5240662875E+00 7.8314070473E+00 1.0235276508E+01 + 8.7206857536E+00 6.6137116860E+00 9.8482985517E+00 + 4.5216766776E-01 1.1130755975E+01 2.4079506709E+00 + 5.6691838373E+00 1.1965024539E+01 2.6745961999E+00 + 7.1033988235E+00 1.1326170525E+01 1.5426729473E+00 + 1.0665378377E+01 1.9200806382E+00 3.1163029996E+00 + 3.3761350201E+00 2.0983648543E+00 3.1139992773E+00 + 7.9610739470E+00 2.4367428179E+00 2.3712178144E+00 + 2.5247203830E-01 6.1835966345E+00 3.5328313015E+00 + 5.5332440232E+00 7.3770902036E+00 3.4766443368E+00 + 9.5217385978E+00 5.8889082209E+00 4.7645031733E+00 + 1.0623242727E+01 1.1621658028E+01 6.6866151348E+00 + 3.8728557404E+00 1.0750445520E+01 6.6918199901E+00 + 8.3056788160E+00 1.0186272456E+01 8.4893316388E+00 + 2.6879691092E+00 2.4726719223E+00 7.2029475040E+00 + 3.3186742551E+00 2.8847165127E+00 7.0479823116E+00 + 9.1258343635E+00 2.9409034803E+00 7.0318041061E+00 + 1.3031272086E-02 5.9414470492E+00 7.1672544390E+00 + 5.6656584646E+00 7.6328701218E+00 5.4243297799E+00 + 6.9811426691E+00 7.0516650220E+00 6.6833891099E+00 + 1.4093005531E-01 2.2460074431E-01 4.6286962148E-01 + 3.7817584630E+00 1.2000559960E+01 2.4146378423E-01 + 8.1209223682E+00 1.1735957927E+01 1.1746848840E+01 + 1.1718892827E+01 4.1320995632E+00 1.9256128693E-01 + 3.8635475994E+00 3.8461409503E+00 5.1632261302E-01 + 7.5677725755E+00 4.1232008820E+00 1.5844759101E-01 + 2.1462160330E-01 8.3001063419E+00 5.0920917367E-01 + 3.2036620235E+00 7.9333548987E+00 4.1038028632E-01 + 8.1759629915E+00 7.6869208279E+00 1.1899481790E+01 + 1.1990364884E+01 1.1753477084E+01 4.7627989791E+00 + 4.3182104949E+00 1.1941994025E+01 4.4936837965E+00 + 7.6475713529E+00 1.4843119016E-01 4.6748020701E+00 + 1.1830725322E+01 3.9594064896E+00 4.4447651671E+00 + 3.8413635808E+00 3.6659947285E+00 3.6031849082E+00 + 8.1568743227E+00 4.4584101893E+00 4.8083263526E+00 + 2.9736261548E-01 8.0501707825E+00 4.5274125311E+00 + 4.1362197073E+00 8.4792966917E+00 4.3056316418E+00 + 7.7649886957E+00 8.1011427455E+00 4.3672777407E+00 + 1.1948050745E+01 1.1908869535E+01 9.1479967290E+00 + 4.5940390359E+00 3.0396734462E-01 7.7301081635E+00 + 8.6095560804E+00 1.0257614128E-01 7.9052795760E+00 + 1.1853714023E+01 3.7987132595E+00 8.4408661076E+00 + 3.8964408020E+00 4.1779165555E+00 8.0857940172E+00 + 7.6618973466E+00 4.0316435597E+00 8.7049455472E+00 + 3.0395514819E-01 7.2273369859E+00 8.2965982023E+00 + 4.2843588442E+00 7.8615089929E+00 8.3070773189E+00 + 7.8737685256E+00 8.0731840028E+00 8.2432593718E+00 +:V: + -3.2421347488E-03 -1.9623929436E-03 6.5900677592E-03 + 3.3848929834E-04 1.2639328732E-02 1.3318361394E-04 + 1.1224615531E-02 -1.3109774055E-03 -1.0368367277E-02 + -6.3446569168E-03 -3.9176603660E-03 -1.0139460889E-02 + 3.7087777411E-03 4.2060196258E-03 -1.2537820520E-03 + -1.0886708553E-02 -2.1334999022E-03 -1.5500192802E-03 + -9.4382715080E-03 -9.7039511658E-03 -1.1454762728E-03 + 5.6795284544E-03 -1.7101017576E-04 -2.0920733850E-03 + 1.0072585208E-02 5.0620945012E-03 -8.8972323189E-03 + -1.0074832844E-02 -2.6065039314E-03 -1.1518726037E-02 + -1.6057233663E-03 -9.0166354974E-04 -7.9085893069E-03 + 4.4525691979E-03 4.2707954403E-03 -9.2477575012E-03 + 1.4965454666E-02 -1.9519492901E-03 2.8537651913E-03 + 1.0768861981E-02 -2.8690132207E-03 -5.4505235598E-04 + -1.1782913930E-02 1.2879512782E-02 -1.3012672185E-02 + -1.2802597101E-03 -1.2465541947E-02 -8.5459046001E-03 + -9.1713180970E-03 1.0089456710E-02 -2.6186010236E-03 + -4.0586192272E-03 -3.9276579805E-03 -8.8857570767E-03 + 7.9058981871E-03 -8.4135523415E-03 -3.9691901372E-03 + 8.7080277350E-03 2.1008221550E-03 -9.4615745808E-03 + -1.4223942295E-02 -1.1068176264E-03 -9.7591433120E-03 + 1.1007795790E-02 -4.8266543928E-03 -7.5129480308E-03 + -1.0694964067E-03 1.1605070309E-03 -9.6583655362E-03 + 2.7119850530E-03 -3.0726594345E-03 -3.8075395241E-03 + -1.6864421244E-03 -7.9367454750E-04 9.8852805375E-04 + -1.7089410389E-03 -2.0995747552E-03 -1.1373031797E-03 + -7.3285700438E-03 7.4260057914E-04 -4.4081301825E-03 + 1.0413902669E-02 -1.5435764508E-03 1.1950957069E-02 + -1.4234160748E-02 -2.9343130362E-03 4.7847056711E-03 + 1.5364893453E-02 -4.7963769232E-03 -1.3823559343E-02 + 1.0107980654E-02 1.0184466045E-03 -1.4247250832E-02 + -4.9892421463E-03 2.6153018133E-03 -6.7642866755E-03 + 8.2587036309E-05 3.9547665623E-04 -6.2740980140E-03 + -1.2053479162E-02 -1.0017506851E-03 -1.8123240888E-03 + -9.1115302488E-03 6.7533543881E-03 -9.5741117586E-03 + 5.6481096836E-03 -2.5643586670E-04 -1.1055857090E-02 + 3.0882671896E-03 1.5817971382E-03 -6.6848119479E-03 + 1.3340704470E-02 5.8188540611E-03 -9.1714017448E-03 + -6.6056830040E-03 5.5629519048E-03 -7.4966256665E-03 + -7.5426853794E-03 -4.2996652954E-03 8.5099665420E-04 + -5.9821159027E-03 -1.2630905970E-02 -4.8744945175E-03 + 3.4505095055E-04 1.2071053095E-03 -4.5718553330E-03 + 3.1281722614E-04 -8.3086808371E-04 8.2924348585E-04 + 1.1490440871E-02 2.9287665060E-03 -5.6418249648E-04 + 1.0959829447E-02 -2.4309436892E-03 9.7548026692E-03 + -7.8269643074E-03 8.2217365179E-03 -2.5102177535E-03 + -3.3095299786E-03 -3.3135601113E-03 -4.0362875210E-03 + 1.3177618695E-03 -9.3011110238E-03 7.6939409062E-03 + 1.3158307380E-02 -2.3347730176E-03 2.1740529962E-03 + -3.1663180305E-03 -1.9956439054E-03 -3.7461530377E-03 + 6.7952126608E-03 1.8698313296E-03 -6.0583289358E-05 + -1.4352978677E-03 -5.9812268193E-03 -2.2677710049E-03 + 1.2023804464E-02 3.2320746913E-03 -7.6907852718E-03 + -6.4179921145E-03 2.4521995634E-03 -5.1218158820E-03 + 1.0463707696E-03 1.1522349802E-03 1.2860734781E-03 + -8.4265214574E-04 -7.7896608822E-04 3.4480308319E-04 + -2.3663743544E-04 -9.8742849990E-04 -1.5158266215E-03 + -2.2084518046E-03 2.5325728450E-03 1.4482914531E-03 + -8.9708444956E-04 -8.6571939688E-04 1.7840571457E-03 + -2.4501720070E-03 5.9172837932E-04 8.5471252447E-05 + 9.8176076734E-04 8.9736310717E-04 1.4903633214E-03 + -4.7069557101E-03 -8.3095098227E-04 2.0951769206E-03 + -1.9866009476E-04 -2.3668851633E-03 -4.7157961034E-04 + -1.4142778900E-05 -1.2337275787E-03 3.3192459934E-03 + 1.4035321628E-03 5.5752496827E-05 2.3311936671E-03 + -2.3374483113E-03 3.1573635884E-05 3.1493299228E-03 + -1.2701571974E-03 -7.1805270784E-04 1.4579150193E-03 + -6.7393325621E-04 -4.2316196445E-04 -2.8914928623E-03 + 7.2385325254E-04 2.2384111176E-03 3.2383512770E-03 + 1.8154609235E-03 4.2580189669E-04 2.4873713387E-03 + 1.0707500060E-04 3.3046584293E-03 -4.0061238090E-04 + -1.5097868910E-03 6.3332989344E-04 7.6901410180E-04 + -2.9868534546E-04 -8.8912335949E-04 5.8232961105E-03 + 3.4229329778E-03 2.3354942338E-03 -2.3163871797E-03 + 4.4513086639E-03 1.1391971264E-03 -1.1065409093E-03 + -7.0264636753E-04 -1.5947483942E-03 8.3282181361E-04 + -2.5530560496E-04 1.8505266758E-03 -4.5929312003E-04 + -2.0472807608E-03 3.8605350078E-04 2.8594202790E-03 + 1.6999020926E-03 -3.8802621485E-03 8.7097560388E-04 + 1.6505746472E-03 -7.7390510000E-04 4.9390962610E-04 + -3.5589051526E-04 4.2151816818E-04 8.3913183107E-04 +:F: + -3.3395557290E-02 -2.4364823915E-01 -1.5062460226E-02 + -1.1788007489E-02 1.6130589517E-01 -1.8875650485E-01 + -2.7838862195E-02 2.2732952653E-01 6.0433017947E-02 + -2.7703972805E-01 3.7660015518E-01 3.4618215453E-01 + -3.9174173499E-02 1.7728084003E-01 4.4441480280E-02 + -2.6676863438E-03 -4.7530193014E-02 -3.5335458887E-02 + 6.0703917280E-01 -7.5102890802E-02 -1.5471530207E-01 + 4.7832680203E-02 -1.8482350816E-02 -2.0545116968E-01 + 1.0422904926E-01 3.2364028927E-01 -2.4663361283E-01 + -9.0718110697E-02 1.4003151413E-01 1.0531559052E-01 + -5.0318356623E-03 9.0367278679E-02 1.2235208743E-01 + 8.0726773109E-02 8.9037047749E-02 -2.0697056651E-01 + -1.8871501200E-02 7.7328951331E-02 -6.8048103294E-03 + 1.0818584289E-01 -1.8508685842E-01 1.5868421917E-01 + -4.9222322432E-02 2.1306978538E-01 -2.8376813382E-01 + -1.0869579641E-02 -4.9610271734E-02 1.5434764131E-01 + 1.0526344517E-03 8.7691014034E-02 6.2354696003E-03 + -1.0875738998E-01 6.5367214629E-02 4.5076485471E-02 + 9.3686127181E-03 -7.0688200962E-02 -5.4272119752E-02 + -8.6083041681E-02 -1.5680258165E-01 2.3115675918E-02 + -3.0970430756E-01 1.1056453824E-01 8.8041760887E-02 + 5.6930683023E-02 1.1551667161E-01 -1.3399704249E-02 + -1.0708101962E-01 5.4570058548E-03 -4.8022716552E-03 + 1.3535460420E-01 1.3904447808E-01 2.3943091828E-01 + 4.0093838821E-03 6.4161463418E-02 -2.4609945643E-02 + -1.0892159828E-01 1.2216019923E-01 6.4055814135E-01 + 2.9245339492E-02 1.8447996778E-02 3.6158831890E-03 + 1.1315140639E-01 1.3728289511E-01 2.3332620613E-01 + 5.3021771575E-02 -9.7413147430E-02 -6.7938412951E-02 + -1.2716486020E-02 -1.8214641134E-01 -5.7565886160E-02 + 7.6844195977E-02 -6.2591290157E-02 2.5116390793E-02 + -1.3214334156E-01 -1.3492728920E-01 2.0022031512E-01 + 4.6763874622E-02 -1.3127796054E-01 8.7811718691E-02 + 5.2790123780E-02 -7.7153522660E-02 5.0679306224E-02 + 1.2110965612E-01 7.5481020299E-03 -2.3864624862E-03 + -8.1424081897E-02 -1.0952646233E-01 -1.3245775699E-01 + 5.0185059743E-02 -1.0126111327E-01 2.2656879838E-02 + 2.2956011634E-02 1.8652911057E-02 2.8665587697E-02 + -1.0185900535E-01 -9.0825250804E-02 1.1701022469E-01 + 5.5275770863E-02 -5.5399965740E-02 -1.3995311217E-02 + -1.0401073367E-01 -3.1202109692E-01 -7.2929650501E-02 + -1.2911982056E-02 1.2787088960E-01 2.0832689636E-02 + 4.3242879616E-03 -2.2638575788E-02 8.9378669002E-03 + 1.7115397132E-01 -1.3079761998E-01 -1.6247150565E-01 + 6.2040899648E-02 8.1256998879E-02 9.9182794605E-02 + 2.6422738939E-01 -2.6662462528E-02 1.3061934153E-01 + -1.6278624589E-01 -1.2984816842E-01 -3.9723510414E-02 + 5.0021670656E-02 -7.5446227214E-02 1.1893447489E-01 + -1.9747600133E-01 -2.2239578325E-01 1.1876583889E-01 + 1.1609015963E-01 -1.3306026134E-01 -1.9163499094E-01 + -2.5310524070E-02 3.0231618005E-02 1.2692100638E-01 + -9.1114843304E-02 -1.6340314453E-01 -2.3221445632E-01 + 1.0720054870E-01 -2.0092004467E-01 2.2350121549E-01 + 6.4253852085E-02 -9.1135966329E-02 -5.9697053001E-02 + 2.6029404066E-01 -1.6675490315E-01 -4.7892288982E-02 + 1.6830289797E-01 -3.2987778654E-01 -1.5110619226E-01 + -4.2366535934E-02 7.7833375998E-02 7.9475417881E-02 + -1.1427390031E-01 4.0565541015E-01 1.2186825383E-01 + -2.2693392758E-02 1.3386370366E-01 1.1763340493E-02 + 1.3144465846E-01 -1.3439766338E-01 9.0457130087E-02 + -1.6986969599E-01 -2.6585183818E-01 -2.6051951693E-01 + 1.9208118450E-02 -1.3621289767E-01 -6.2470777505E-03 + -7.6610725016E-01 -1.9568651338E-01 5.8196656782E-01 + 5.7186670666E-02 1.9418203420E-02 -5.8375463332E-02 + -8.3270430774E-02 7.8089838188E-02 -1.2947329594E-01 + 6.4917440372E-02 -2.8883892356E-02 -2.8944351750E-01 + 1.9171161535E-02 -1.7872484027E-02 -9.5551725243E-02 + 1.3858394893E-01 3.9277526507E-01 2.2563575529E-01 + -1.3577847217E-01 -2.8399000313E-01 -3.1879043876E-01 + -8.2120742667E-02 -6.8615901565E-02 1.9388502718E-02 + -3.0836113677E-01 1.2197606629E-01 -6.1037726399E-01 + -1.8857317071E-02 -5.9528073630E-02 -3.6628560169E-02 + 1.0703121993E-01 -1.8202295490E-01 -2.2958103376E-01 + -2.2073828588E-01 2.0369478089E-01 2.7233343915E-01 + 4.8587680146E-04 1.8327796985E-01 -5.0354282956E-02 + 2.8357245684E-01 -3.1910261069E-01 -4.2145307011E-01 + 2.0422795185E-01 3.4237993344E-01 -1.7629437954E-02 + 6.2321746053E-02 1.1551589271E-01 -1.6324726689E-01 + -4.6754575882E-02 4.1493372927E-01 1.6668274284E-01 + -5.3118795929E-02 1.1082781690E-01 -3.5673902259E-02 + 1.4109488444E-01 -2.0886392251E-02 1.7535785845E-01 +:STRIO: + -2.8241125451E+02 2.0617503565E+00 1.4068042026E+01 + 2.0617503565E+00 -1.2615485794E+02 1.8049965637E+01 + 1.4068042026E+01 1.8049965637E+01 -2.3084027474E+02 +:STRESS: + -2.4238891340E+02 -1.7039835962E+01 1.4614702642E+01 + -1.7039835962E+01 -3.1243861064E+02 -1.0539375671E+01 + 1.4614702642E+01 -1.0539375671E+01 -2.6540589285E+02 +:PRESIO: 2.1313546239E+02 +:PRES: 2.7341113896E+02 +:PRESIG: 2.1579965567E+02 +:MIND: +H - H: 7.6914493846E-01 +O - O: 3.0130775635E+00 +H - O: 1.2984546366E+00 +:MDSTEP: 40 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49509.9013623223 +:TEN: -2.4729117734E+01 +:KEN: 2.3227930095E-01 +:KENIG: 2.3518279221E-01 +:FEN: -2.4961397035E+01 +:UEN: -2.4726036050E+01 +:TSEN: -2.3536098508E-01 +:TENX: -2.4697200488E+01 +:R: + 1.1605239948E+01 2.4234411131E+00 2.7152858974E-01 + 3.9626921609E+00 1.9970327159E+00 1.1982485231E+01 + 9.7927577295E+00 5.0073458238E-01 9.6726327174E+00 + 1.0950617362E+01 4.5457805864E+00 9.2857285850E+00 + 4.6976083797E+00 6.2603508144E+00 1.0841332641E+01 + 6.6537928831E+00 5.6275998244E+00 1.0839972688E+01 + 9.2925756406E+00 7.7993638817E+00 1.1319461366E+01 + 4.3618045781E+00 9.4258421271E+00 1.1604673221E+01 + 9.3395275212E+00 8.8954700794E+00 1.0694564258E+01 + 1.0376828908E+01 9.3002008984E-01 9.4206384514E-01 + 3.7647004682E+00 1.2858539151E+00 1.7843678450E+00 + 8.3211676179E+00 1.0179403327E+00 3.1049364385E+00 + 1.9295176170E+00 4.9944300521E+00 3.8618631976E+00 + 6.0415930734E+00 5.7961125201E+00 2.7211305471E+00 + 5.6042257762E+00 7.0578031995E+00 1.6260694100E+00 + 1.1846776565E+01 7.2445877549E+00 2.1234396014E+00 + 2.5457084114E+00 1.1043992367E+01 2.7657646538E+00 + 7.3576934585E+00 9.0659173760E+00 1.6155270179E+00 + 1.1219851181E+00 1.1828851443E+01 7.0516306421E+00 + 5.5355439404E+00 2.0674036010E+00 5.5708195341E+00 + 6.7792246324E+00 3.4471541753E-01 6.3990495919E+00 + 1.6759287937E+00 4.5796472029E+00 5.9290570830E+00 + 3.9661778978E+00 5.5061875931E+00 5.5837668577E+00 + 8.0469410067E+00 5.1720622628E+00 6.4419448714E+00 + 1.1467967678E+01 9.6861416988E+00 7.1331365290E+00 + 4.0724212373E+00 8.4818627058E+00 5.7569644063E+00 + 6.8071811302E+00 9.2861884032E+00 6.6467064837E+00 + 1.2541239080E+00 9.6494435848E+00 1.0025357181E+00 + 2.2337998217E+00 1.0333532167E+01 2.1628636601E-01 + 9.8223805612E+00 1.1122555946E+01 1.0092974132E+01 + 8.1633118901E-01 3.5223016624E+00 1.0441759694E+01 + 3.1799659248E+00 3.1800260889E+00 9.6463245928E+00 + 8.1209453579E+00 2.9780160644E+00 1.0169185761E+01 + 9.9813684564E+00 5.8943338146E+00 1.0628772627E+01 + 2.4867200103E+00 7.8593141503E+00 1.0195732451E+01 + 8.7438214068E+00 6.6123977471E+00 9.8023325387E+00 + 4.6503818736E-01 1.1137052681E+01 2.3803969333E+00 + 5.7243307841E+00 1.1989098255E+01 2.6367875018E+00 + 7.0758820506E+00 1.1348932617E+01 1.5119862494E+00 + 1.0634357775E+01 1.9021952329E+00 3.1197848119E+00 + 3.3511884031E+00 2.0454763718E+00 3.0936991810E+00 + 7.9624688613E+00 2.4420254630E+00 2.3523857725E+00 + 2.5377395415E-01 6.1801126808E+00 3.5362766570E+00 + 5.5810948174E+00 7.3888807828E+00 3.4739362552E+00 + 9.5671441441E+00 5.8790582077E+00 4.8050187330E+00 + 1.0591534474E+01 1.1655549527E+01 6.6765526342E+00 + 3.8588093807E+00 1.0736459182E+01 6.6750587517E+00 + 8.3112372453E+00 1.0147685768E+01 8.5213823676E+00 + 2.7418497396E+00 2.4625123023E+00 7.2122021901E+00 + 3.3058684197E+00 2.8761653371E+00 7.0320656695E+00 + 9.1538378499E+00 2.9486957455E+00 7.0318493279E+00 + 6.8918045632E-03 5.9163658654E+00 7.1573486659E+00 + 5.7155630522E+00 7.6457500690E+00 5.3930891179E+00 + 6.9547876443E+00 7.0615798225E+00 6.6620984424E+00 + 1.4532755234E-01 2.2931030425E-01 4.6816672578E-01 + 3.7783278503E+00 1.1997246384E+01 2.4284345311E-01 + 8.1199327057E+00 1.1731902918E+01 1.1740612171E+01 + 1.1709739033E+01 4.1426772661E+00 1.9857804857E-01 + 3.8598362330E+00 3.8426049852E+00 5.2369373516E-01 + 7.5576925392E+00 4.1256051815E+00 1.5882706871E-01 + 2.1862623801E-01 8.3037343137E+00 5.1528763902E-01 + 3.1842291924E+00 7.9298833838E+00 4.1903097217E-01 + 8.1749181050E+00 7.6770888925E+00 1.1897704813E+01 + 1.1990323235E+01 1.1748387811E+01 4.7764894666E+00 + 4.3239823059E+00 1.1942247149E+01 4.5032730620E+00 + 7.6379373423E+00 1.4855311763E-01 4.6877231457E+00 + 1.1825485532E+01 3.9564358886E+00 4.4507579662E+00 + 3.8386210238E+00 3.6643622689E+00 3.5913099342E+00 + 8.1598238578E+00 4.4675710136E+00 4.8216064636E+00 + 3.0483591819E-01 8.0519091248E+00 4.5376903856E+00 + 4.1365715466E+00 8.4929797805E+00 4.3037983766E+00 + 7.7587481572E+00 8.1037407853E+00 4.3704428294E+00 + 1.1946848616E+01 1.1905144361E+01 9.1719781047E+00 + 4.6081101494E+00 3.1367199039E-01 7.7206219036E+00 + 8.6279389285E+00 1.0733442002E-01 7.9006951060E+00 + 1.1850895371E+01 3.7920338793E+00 8.4441819492E+00 + 3.8954462986E+00 4.1856590514E+00 8.0838920949E+00 + 7.6534608891E+00 4.0332717035E+00 8.7167063503E+00 + 3.1096158655E-01 7.2114341264E+00 8.3002439359E+00 + 4.2911597087E+00 7.8583454465E+00 8.3091065799E+00 + 7.8723401352E+00 8.0749186394E+00 8.2467761410E+00 +:V: + -3.2788851344E-03 -2.2212314895E-03 6.5772643230E-03 + 3.2336049533E-04 1.2787199464E-02 -7.8016467935E-05 + 1.1182920867E-02 -1.0535185286E-03 -1.0292873866E-02 + -6.6681498838E-03 -3.4863068097E-03 -9.7470641393E-03 + 3.6592606639E-03 4.4118565860E-03 -1.2060376924E-03 + -1.0874394765E-02 -2.1860586320E-03 -1.5886345964E-03 + -8.7555843271E-03 -9.7911280000E-03 -1.3320985970E-03 + 5.7215597762E-03 -1.9678423324E-04 -2.3154729542E-03 + 1.0177811812E-02 5.4002783943E-03 -9.1590640708E-03 + -1.0171050688E-02 -2.4521366954E-03 -1.1405662974E-02 + -1.6091710783E-03 -7.9623525645E-04 -7.7709102610E-03 + 4.5374030001E-03 4.3535101061E-03 -9.4601295971E-03 + 1.4930194174E-02 -1.8644736679E-03 2.8486453172E-03 + 1.0891876625E-02 -3.0580562838E-03 -3.7903573887E-04 + -1.1842717098E-02 1.3099179087E-02 -1.3309556496E-02 + -1.2895523110E-03 -1.2513537636E-02 -8.3698314874E-03 + -9.1672478617E-03 1.0188378279E-02 -2.6076756852E-03 + -4.1836216504E-03 -3.8442007415E-03 -8.8281202605E-03 + 7.9159098942E-03 -8.4931065326E-03 -4.0262952955E-03 + 8.6067177620E-03 1.9223986860E-03 -9.4329317162E-03 + -1.4564234706E-02 -9.8650352274E-04 -9.6537783432E-03 + 1.1069732631E-02 -4.6996852739E-03 -7.5312257579E-03 + -1.1930114168E-03 1.1631006858E-03 -9.6615918044E-03 + 2.8636584424E-03 -2.9066704566E-03 -3.5256679479E-03 + -1.6826899670E-03 -7.1621664084E-04 9.5602803264E-04 + -1.8284321260E-03 -1.9688158901E-03 -4.1774375962E-04 + -7.2939901627E-03 7.6086149427E-04 -4.3996853688E-03 + 1.0526987863E-02 -1.4091516709E-03 1.2214822155E-02 + -1.4157690021E-02 -3.0315967705E-03 4.7009959505E-03 + 1.5339918273E-02 -4.9936745357E-03 -1.3885763759E-02 + 1.0185135283E-02 9.5455854869E-04 -1.4193331787E-02 + -5.1414052513E-03 2.4599846679E-03 -6.5375160397E-03 + 1.3970762044E-04 2.4456805042E-04 -6.1663195858E-03 + -1.1995693781E-02 -1.0986324998E-03 -1.7519311890E-03 + -8.9726619781E-03 6.7639254531E-03 -9.5681130821E-03 + 5.5524987627E-03 -3.7351665998E-04 -1.1196302576E-02 + 3.1397001032E-03 1.4660549205E-03 -6.6523411520E-03 + 1.3356308600E-02 5.8441643224E-03 -9.1226901958E-03 + -6.7148021781E-03 5.4564019440E-03 -7.3700698330E-03 + -7.4776551159E-03 -4.3584397728E-03 8.3573616539E-04 + -6.0944625825E-03 -1.2971584950E-02 -4.9473147978E-03 + 3.2759069794E-04 1.3546459847E-03 -4.5520988743E-03 + 3.1679787238E-04 -8.5610664564E-04 8.4340666180E-04 + 1.1674724923E-02 2.7805249596E-03 -7.5338231214E-04 + 1.1032886905E-02 -2.3454821452E-03 9.8675688302E-03 + -7.5210556917E-03 8.1892988891E-03 -2.3652682850E-03 + -3.4916194932E-03 -3.4502408468E-03 -4.0779280074E-03 + 1.3779391417E-03 -9.3644904288E-03 7.8296122834E-03 + 1.2940540786E-02 -2.5954174427E-03 2.3093609390E-03 + -3.0387453069E-03 -2.1369171011E-03 -3.9634949401E-03 + 6.7668291473E-03 1.9044448828E-03 8.4480884322E-05 + -1.5403455127E-03 -6.1603507874E-03 -2.5294542302E-03 + 1.2127550744E-02 3.0110299528E-03 -7.4409308741E-03 + -6.3404516702E-03 2.3481336435E-03 -5.1817160500E-03 + 1.0831522601E-03 1.1288582111E-03 1.2799637119E-03 + -8.1933812535E-04 -8.2499420189E-04 3.2240013605E-04 + -2.4199194518E-04 -9.7657007249E-04 -1.5049866180E-03 + -2.2230694769E-03 2.5870205962E-03 1.4621265783E-03 + -9.0055466641E-04 -8.4476852404E-04 1.7867549451E-03 + -2.4314692134E-03 5.7292169700E-04 9.7726539787E-05 + 9.5854857662E-04 8.6127967483E-04 1.4539640273E-03 + -4.7035100996E-03 -8.4937526527E-04 2.0918362986E-03 + -3.0657881288E-04 -2.3928915601E-03 -3.9068981236E-04 + -5.7624961134E-06 -1.2312657262E-03 3.3101964460E-03 + 1.3927825834E-03 6.6915782016E-05 2.3113800511E-03 + -2.3264005105E-03 2.8940357276E-05 3.1055539763E-03 + -1.2661454662E-03 -7.1988410998E-04 1.4441751161E-03 + -6.5431632836E-04 -3.6958287048E-04 -2.8601334524E-03 + 7.0424949498E-04 2.1981241085E-03 3.1909467011E-03 + 1.8032280698E-03 4.1551933988E-04 2.4897116833E-03 + 6.5259749484E-05 3.3211135857E-03 -4.8686499890E-04 + -1.5102450629E-03 6.2553712083E-04 7.6286048530E-04 + -2.8096196120E-04 -9.1443082153E-04 5.7894691331E-03 + 3.3905279954E-03 2.3635988290E-03 -2.2778220021E-03 + 4.4485316427E-03 1.1630974495E-03 -1.1140720695E-03 + -6.6154242650E-04 -1.6408468367E-03 7.7283055033E-04 + -2.2633783051E-04 1.8987731454E-03 -4.6305852349E-04 + -2.0381211913E-03 4.0291089260E-04 2.8351336051E-03 + 1.6933987482E-03 -3.8216800590E-03 8.9419479675E-04 + 1.6425496779E-03 -7.5784721256E-04 4.8944620746E-04 + -3.3681061027E-04 4.1806269503E-04 8.6251419694E-04 +:F: + -3.1976352823E-02 -2.1571783225E-01 -7.3210277943E-03 + -1.5038412917E-02 1.0170728871E-01 -1.8597667530E-01 + -4.5572406846E-02 2.2942259108E-01 7.2992000226E-02 + -2.9726719484E-01 3.8856741514E-01 3.4954750724E-01 + -4.8497732546E-02 1.8815635387E-01 4.0209495337E-02 + 2.3964538385E-02 -4.5834826151E-02 -3.3259675982E-02 + 6.0379883361E-01 -8.0070097161E-02 -1.7647350221E-01 + 2.7032959671E-02 -2.7258160262E-02 -1.9104082015E-01 + 8.2988987172E-02 2.7666824954E-01 -2.1839500292E-01 + -8.0515471389E-02 1.3373569967E-01 9.4712295028E-02 + -1.1669731614E-03 9.6652235867E-02 1.2153585652E-01 + 7.0022647657E-02 5.7943096965E-02 -1.7031776677E-01 + -4.2933726617E-02 7.7783242057E-02 -2.1348834836E-03 + 1.1062945396E-01 -1.5048453217E-01 1.3585742628E-01 + -5.7485981415E-02 1.7734505382E-01 -2.4366415170E-01 + -5.6835257778E-03 -3.6182205942E-02 1.5763197052E-01 + 5.7043525106E-03 8.8340626686E-02 1.3016991942E-02 + -1.1324469268E-01 8.2514849329E-02 5.6740097971E-02 + 8.7963434784E-03 -7.0894233885E-02 -4.7252859797E-02 + -9.3233411991E-02 -1.5967411281E-01 2.7226698811E-02 + -2.9480994893E-01 1.0285700607E-01 9.8416327444E-02 + 5.3524176996E-02 1.0952451377E-01 -1.9412027607E-02 + -1.1213034602E-01 -7.9615351692E-04 -1.4118840165E-03 + 1.3390246367E-01 1.5531997845E-01 2.6051095946E-01 + 2.5627032554E-03 7.3234658978E-02 -3.3005897908E-02 + -1.0318239481E-01 1.0974353058E-01 6.3612446318E-01 + 3.1739439738E-02 1.3990653666E-02 1.1144566031E-02 + 8.8027712615E-02 1.0115358823E-01 2.3546505014E-01 + 8.1941339246E-02 -7.5349662853E-02 -8.0348186442E-02 + -3.0818889547E-02 -1.6816904016E-01 -5.3506499425E-02 + 6.0566516056E-02 -5.0715960053E-02 6.9831793770E-02 + -1.3809810143E-01 -1.4052493715E-01 2.0180406955E-01 + 5.4591427733E-02 -1.3646457825E-01 1.0310534684E-01 + 4.9129462934E-02 -9.4798167987E-02 5.6386113445E-02 + 1.2482738414E-01 1.1550910098E-02 1.2544730898E-02 + -8.7935473250E-02 -9.8227218487E-02 -1.1730026514E-01 + 4.1230788953E-02 -1.0402428760E-01 3.4618311259E-02 + 5.4073234609E-03 2.6551010798E-02 5.7300090013E-02 + -9.2089988728E-02 -9.7948155243E-02 1.0716228809E-01 + 5.9727366000E-02 -4.9103701675E-02 -1.3038780328E-02 + -9.5633326135E-02 -2.9309829689E-01 -5.6525135706E-02 + -1.8050880885E-02 1.3397705785E-01 1.3990119062E-02 + 2.7545760036E-03 -2.2185240460E-02 1.6234409680E-02 + 1.5641043316E-01 -1.3208422312E-01 -1.7326116355E-01 + 6.8143241665E-02 7.0257258001E-02 1.0139683815E-01 + 2.7816049395E-01 -3.0475958086E-02 1.2644246901E-01 + -1.6046954632E-01 -1.1283739145E-01 -3.4365344989E-02 + 5.6819846057E-02 -3.7481698882E-02 1.2218222587E-01 + -1.8824801510E-01 -2.4019340412E-01 1.2142615313E-01 + 1.1010620104E-01 -1.1770704935E-01 -1.9419252251E-01 + -2.4706856987E-02 3.1279258304E-02 1.3046852424E-01 + -9.5347755239E-02 -1.5472622438E-01 -2.3221451487E-01 + 7.7489820159E-02 -1.9112375385E-01 2.1943454870E-01 + 7.3003571402E-02 -9.3387628930E-02 -4.6845650350E-02 + 2.5855418200E-01 -1.6227133371E-01 -3.7705535038E-02 + 1.5996358998E-01 -3.1919180948E-01 -1.6451942696E-01 + -3.3199373715E-02 7.4816032476E-02 7.2701502441E-02 + -9.2648322046E-02 3.6279332350E-01 7.3717997597E-02 + -2.6579821424E-02 1.6108546271E-01 2.6980042013E-02 + 1.3118021821E-01 -1.3043996823E-01 8.2312802197E-02 + -1.5690550140E-01 -2.4237459552E-01 -2.5192009367E-01 + 2.7461309924E-02 -1.2380786999E-01 -3.9994426194E-02 + -7.5506273834E-01 -1.7182101765E-01 5.5796695879E-01 + 6.0925828389E-02 1.4784182994E-02 -6.7839075718E-02 + -6.7677208403E-02 7.9276601301E-02 -1.4885628758E-01 + 8.9857437465E-02 -8.2188595076E-03 -3.2630021360E-01 + 3.6861742614E-02 -8.2299035219E-03 -9.7521951038E-02 + 1.3764080358E-01 3.6223955073E-01 2.1520353556E-01 + -1.4024054332E-01 -2.8294480396E-01 -3.4806215176E-01 + -8.9567413019E-02 -7.6142929501E-02 1.4599887709E-02 + -2.8097226902E-01 1.1128656339E-01 -6.0549526633E-01 + 1.1791437964E-02 -5.0054231308E-02 -4.9795564102E-02 + 1.4265558988E-01 -1.7503809660E-01 -2.4485731303E-01 + -2.3462408065E-01 1.9337374089E-01 2.7030113716E-01 + -3.7834649482E-02 1.5405048983E-01 -5.6241367244E-02 + 2.9549533400E-01 -3.3128680234E-01 -4.2377483929E-01 + 2.0396347112E-01 3.3838844721E-01 -3.5628049241E-02 + 6.5955801167E-02 1.2224071982E-01 -1.7791632206E-01 + -4.4223979248E-02 4.0920487092E-01 1.6093731707E-01 + -5.9326584688E-02 1.1519280156E-01 -2.7038059845E-02 + 1.2768874017E-01 -2.7647960399E-02 1.5454926325E-01 +:STRIO: + -2.8260697725E+02 2.1678478859E+00 1.3081677250E+01 + 2.1678478859E+00 -1.2799246898E+02 1.9368906786E+01 + 1.3081677250E+01 1.9368906786E+01 -2.2998237020E+02 +:STRESS: + -2.4003345468E+02 -1.6435904475E+01 1.2768569081E+01 + -1.6435904475E+01 -3.0849132313E+02 -9.3103481324E+00 + 1.2768569081E+01 -9.3103481324E+00 -2.6245139162E+02 +:PRESIO: 2.1352727214E+02 +:PRES: 2.7032538981E+02 +:PRESIG: 2.1619636305E+02 +:MIND: +H - H: 7.2227077387E-01 +O - O: 2.9906238057E+00 +H - O: 1.2643081206E+00 +:MDSTEP: 41 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49867.0926968079 +:TEN: -2.4727577752E+01 +:KEN: 2.3395509006E-01 +:KENIG: 2.3687952868E-01 +:FEN: -2.4961532842E+01 +:UEN: -2.4726171857E+01 +:TSEN: -2.3536098508E-01 +:TENX: -2.4697527352E+01 +:R: + 1.1591596097E+01 2.4137466177E+00 2.9873107169E-01 + 3.9639953618E+00 2.0501883235E+00 1.1981729497E+01 + 9.8389313487E+00 4.9690866545E-01 9.6302063123E+00 + 1.0922329814E+01 4.5322571720E+00 9.2462046688E+00 + 4.7126390786E+00 6.2790468992E+00 1.0836435132E+01 + 6.6088457831E+00 5.6184462997E+00 1.0833320828E+01 + 9.2577466718E+00 7.7586576557E+00 1.1313537824E+01 + 4.3855457506E+00 9.4249643055E+00 1.1594646151E+01 + 9.3818408033E+00 8.9184626902E+00 1.0656151824E+01 + 1.0334549363E+01 9.2018337944E-01 8.9508279964E-01 + 3.7580383166E+00 1.2827837169E+00 1.7524913879E+00 + 8.3401083056E+00 1.0360918775E+00 3.0653899694E+00 + 1.9912051912E+00 4.9868951097E+00 3.8736471365E+00 + 6.0869257944E+00 5.7831067207E+00 2.7198781501E+00 + 5.5550817660E+00 7.1124259621E+00 1.5704216553E+00 + 1.1841426619E+01 7.1927171890E+00 2.0891685684E+00 + 2.5077837112E+00 1.1086361834E+01 2.7550032785E+00 + 7.3401162675E+00 9.0502004927E+00 1.5791245602E+00 + 1.1547649997E+00 1.1793538340E+01 7.0348581336E+00 + 5.5709452003E+00 2.0749876570E+00 5.5318454152E+00 + 6.7182654405E+00 3.4087225006E-01 6.3593272127E+00 + 1.7218646435E+00 4.5604528263E+00 5.8978444798E+00 + 3.9609797198E+00 5.5109991462E+00 5.5437797883E+00 + 8.0591037095E+00 5.1603947365E+00 6.4279605066E+00 + 1.1461009955E+01 9.6833481462E+00 7.1370161576E+00 + 4.0646142444E+00 8.4739703400E+00 5.7567162135E+00 + 6.7770693663E+00 9.2893697361E+00 6.6285246506E+00 + 1.2978939573E+00 9.6438473544E+00 1.0536339119E+00 + 2.1753999908E+00 1.0320810748E+01 2.3555407600E-01 + 9.8857919462E+00 1.1101498572E+01 1.0035384387E+01 + 8.5862258948E-01 3.5261339887E+00 1.0383184177E+01 + 3.1583671698E+00 3.1898794753E+00 9.6197392744E+00 + 8.1216505916E+00 2.9787105636E+00 1.0143906886E+01 + 9.9318395159E+00 5.8895665581E+00 1.0621653631E+01 + 2.4498778537E+00 7.8873330408E+00 1.0156164721E+01 + 8.7665953384E+00 6.6106233476E+00 9.7557244468E+00 + 4.7812757059E-01 1.1142877720E+01 2.3529472871E+00 + 5.7796174653E+00 1.2748464688E-02 2.5991672917E+00 + 7.0478789947E+00 1.1371285555E+01 1.4817351856E+00 + 1.0603551071E+01 1.8840438611E+00 3.1232130958E+00 + 3.3257443295E+00 1.9911122271E+00 3.0730935197E+00 + 7.9637825569E+00 2.4479434029E+00 2.3335798106E+00 + 2.5509141012E-01 6.1765181096E+00 3.5398048194E+00 + 5.6297738555E+00 7.4000803477E+00 3.4704151649E+00 + 9.6129615371E+00 5.8695151303E+00 4.8460909427E+00 + 1.0561056573E+01 1.1689369400E+01 6.6670584470E+00 + 3.8439860714E+00 1.0721917981E+01 6.6581025613E+00 + 8.3170719953E+00 1.0108844277E+01 8.5540690237E+00 + 2.7949650548E+00 2.4512122980E+00 7.2220419345E+00 + 3.2935490743E+00 2.8670478951E+00 7.0152110468E+00 + 9.1817843655E+00 2.9566499537E+00 7.0325026173E+00 + 2.9527230436E-04 5.8905115769E+00 7.1463402167E+00 + 5.7659323852E+00 7.6577661445E+00 5.3628061197E+00 + 6.9287180731E+00 7.0710800359E+00 6.6405452583E+00 + 1.4988585570E-01 2.3393445406E-01 4.7345271301E-01 + 3.7749839503E+00 1.1993738681E+01 2.4412947710E-01 + 8.1189215124E+00 1.1727883377E+01 1.1734405197E+01 + 1.1700511878E+01 4.1534897601E+00 2.0465055107E-01 + 3.8561015661E+00 3.8391561721E+00 5.3109599366E-01 + 7.5476685202E+00 4.1279379559E+00 1.5925562089E-01 + 2.2254714621E-01 8.3072276389E+00 5.2123094760E-01 + 3.1647721101E+00 7.9263320307E+00 4.2767616340E-01 + 8.1734281136E+00 7.6671357432E+00 1.1896251460E+01 + 1.1990317239E+01 1.1743296641E+01 4.7901685925E+00 + 4.3297264038E+00 1.1942547303E+01 4.5127949216E+00 + 7.6283360345E+00 1.4867047698E-01 4.7004796434E+00 + 1.1820256484E+01 3.9534542901E+00 4.4567060036E+00 + 3.8359535136E+00 3.6629389158E+00 3.5795365392E+00 + 8.1626972509E+00 4.4765848832E+00 4.8347099764E+00 + 3.1227220044E-01 8.0536064105E+00 4.5479981511E+00 + 4.1367592928E+00 8.5067565710E+00 4.3016061082E+00 + 7.7525015747E+00 8.1063148583E+00 4.3735852807E+00 + 1.1945727674E+01 1.1901308770E+01 9.1958656500E+00 + 4.6220728526E+00 3.2351022895E-01 7.7112745055E+00 + 8.6463377619E+00 1.1219295046E-01 7.8960681221E+00 + 1.1848244209E+01 3.7851462871E+00 8.4472560828E+00 + 3.8945693787E+00 4.1936161334E+00 8.0819653222E+00 + 7.6450456007E+00 4.0349749377E+00 8.7283872106E+00 + 3.1795663416E-01 7.1957382855E+00 8.3039916505E+00 + 4.2979398960E+00 7.8552429040E+00 8.3111241946E+00 + 7.8709836830E+00 8.0766406600E+00 8.2503908761E+00 +:V: + -3.3257280800E-03 -2.4568100166E-03 6.5957948363E-03 + 3.0597091109E-04 1.2910620693E-02 -2.8755087956E-04 + 1.1157684603E-02 -7.9622549327E-04 -1.0237704599E-02 + -7.0357498885E-03 -3.0542666561E-03 -9.3859265976E-03 + 3.6107871493E-03 4.6448505880E-03 -1.1669580141E-03 + -1.0868073776E-02 -2.2445651480E-03 -1.6298379986E-03 + -8.1044223032E-03 -9.9159767771E-03 -1.5489574961E-03 + 5.7598698647E-03 -2.3288762041E-04 -2.5302718099E-03 + 1.0291424559E-02 5.7023712201E-03 -9.4189793922E-03 + -1.0288239639E-02 -2.3127702455E-03 -1.1342158648E-02 + -1.6130662117E-03 -6.8615118641E-04 -7.6607287194E-03 + 4.6251980114E-03 4.4159701015E-03 -9.6638871656E-03 + 1.4918061101E-02 -1.7817325553E-03 2.8575341083E-03 + 1.1052288661E-02 -3.2193336215E-03 -2.3929753997E-04 + -1.1947704472E-02 1.3322709549E-02 -1.3605281045E-02 + -1.2973636110E-03 -1.2587766069E-02 -8.2200612770E-03 + -9.1878417829E-03 1.0322359310E-02 -2.5975346862E-03 + -4.3278434851E-03 -3.7547742962E-03 -8.7864834586E-03 + 7.9521519743E-03 -8.6006512586E-03 -4.0899500461E-03 + 8.5261774085E-03 1.7476558502E-03 -9.4310992324E-03 + -1.4937703291E-02 -8.7791793772E-04 -9.5718075472E-03 + 1.1164616858E-02 -4.5956106618E-03 -7.5810674047E-03 + -1.3256890583E-03 1.1627720252E-03 -9.6932673861E-03 + 3.0236322907E-03 -2.7325494173E-03 -3.2319318243E-03 + -1.6860075588E-03 -6.3141119917E-04 9.1756371643E-04 + -1.9473773814E-03 -1.8580816871E-03 2.9421072098E-04 + -7.2817082401E-03 7.7708915206E-04 -4.3975810606E-03 + 1.0648016790E-02 -1.3210904785E-03 1.2520353145E-02 + -1.4099328402E-02 -3.1148165608E-03 4.6172452920E-03 + 1.5345435739E-02 -5.1934355948E-03 -1.3990245907E-02 + 1.0280275527E-02 9.0677983781E-04 -1.4140924581E-02 + -5.3166907967E-03 2.3069289755E-03 -6.3312186799E-03 + 2.0664408884E-04 8.8113775181E-05 -6.0619379253E-03 + -1.1983368041E-02 -1.2188654663E-03 -1.6906359094E-03 + -8.8603417289E-03 6.8007988473E-03 -9.5784875023E-03 + 5.4693459850E-03 -4.7908455565E-04 -1.1356515143E-02 + 3.1904120369E-03 1.3518617768E-03 -6.6286500153E-03 + 1.3397193482E-02 5.8976462034E-03 -9.0735413252E-03 + -6.8350585514E-03 5.3600188619E-03 -7.2799696205E-03 + -7.4319539483E-03 -4.4244757390E-03 8.2446772383E-04 + -6.2171307264E-03 -1.3333717939E-02 -5.0180217331E-03 + 3.0532114691E-04 1.5139585183E-03 -4.5551221823E-03 + 3.1934475204E-04 -8.8326971226E-04 8.6813712662E-04 + 1.1879262551E-02 2.6398898081E-03 -9.5830471098E-04 + 1.1149805137E-02 -2.2806048243E-03 1.0014772302E-02 + -7.2253034962E-03 8.1809237433E-03 -2.2342484776E-03 + -3.6828246000E-03 -3.5796284303E-03 -4.1274570631E-03 + 1.4498542730E-03 -9.4176271068E-03 7.9944328144E-03 + 1.2777168872E-02 -2.8842599708E-03 2.4557867917E-03 + -2.9294301770E-03 -2.2685363493E-03 -4.1974141413E-03 + 6.7617368403E-03 1.9463696274E-03 2.3358097960E-04 + -1.6556215287E-03 -6.3500913470E-03 -2.7992224920E-03 + 1.2235771017E-02 2.8103117157E-03 -7.2200618776E-03 + -6.2747907216E-03 2.2491439652E-03 -5.2440949763E-03 + 1.1231721626E-03 1.1099357883E-03 1.2795646775E-03 + -7.9992133682E-04 -8.7229514617E-04 2.9931576996E-04 + -2.4726652033E-04 -9.6932210194E-04 -1.4997640125E-03 + -2.2421583575E-03 2.6442760756E-03 1.4745751858E-03 + -9.0761802904E-04 -8.2259982955E-04 1.7976992820E-03 + -2.4209605566E-03 5.5663393285E-04 1.0917757134E-04 + 9.4039298472E-04 8.3126249839E-04 1.4238092642E-03 + -4.7146347570E-03 -8.6891676497E-04 2.0908721862E-03 + -4.1385606581E-04 -2.4233502143E-03 -3.1440433499E-04 + 3.1386354340E-06 -1.2335412418E-03 3.3108907752E-03 + 1.3887739262E-03 7.8485608308E-05 2.2968274828E-03 + -2.3195646295E-03 2.9242664549E-05 3.0670698802E-03 + -1.2639309992E-03 -7.2283890694E-04 1.4350978073E-03 + -6.3698572046E-04 -3.2154260550E-04 -2.8398065818E-03 + 6.8635295746E-04 2.1653055900E-03 3.1500600862E-03 + 1.7959468105E-03 4.0563331504E-04 2.4999059797E-03 + 2.7723303102E-05 3.3470724503E-03 -5.7392976569E-04 + -1.5108939766E-03 6.2132002557E-04 7.5723090174E-04 + -2.5854997756E-04 -9.4175111063E-04 5.7727895239E-03 + 3.3674261612E-03 2.3980842349E-03 -2.2469929280E-03 + 4.4553998201E-03 1.1867961690E-03 -1.1258715662E-03 + -6.2103139197E-04 -1.6940662600E-03 7.1533403440E-04 + -1.9825230395E-04 1.9526747682E-03 -4.7083398968E-04 + -2.0352593033E-03 4.2208663739E-04 2.8182273084E-03 + 1.6928808038E-03 -3.7766679765E-03 9.1956046548E-04 + 1.6391142723E-03 -7.4368803871E-04 4.8781874581E-04 + -3.2076080332E-04 4.1502120938E-04 8.8580091413E-04 +:F: + -3.1828399247E-02 -1.8875315624E-01 1.6287484637E-03 + -1.7673097385E-02 4.2104422275E-02 -1.8489542036E-01 + -6.4662902258E-02 2.3271440566E-01 8.5075335864E-02 + -3.1511614016E-01 3.9750188666E-01 3.4754799451E-01 + -5.8842163382E-02 1.9890116837E-01 3.6111356258E-02 + 5.0942390794E-02 -4.5041743485E-02 -3.0452824414E-02 + 6.0145897884E-01 -8.3823248317E-02 -2.0003203150E-01 + 7.3403384027E-03 -3.5570113026E-02 -1.7605311147E-01 + 5.8726983442E-02 2.2705321455E-01 -1.8856107772E-01 + -6.7577725122E-02 1.2760964112E-01 8.4645139809E-02 + 3.6911155561E-03 1.0309924145E-01 1.1924786412E-01 + 5.8983107421E-02 2.7242173332E-02 -1.3535389832E-01 + -6.6033117478E-02 7.9770082774E-02 1.1991458687E-03 + 1.0983930655E-01 -1.1741029275E-01 1.1400193566E-01 + -5.9190963959E-02 1.4204887814E-01 -2.0243702595E-01 + -6.0482968148E-04 -2.2055035610E-02 1.5681796544E-01 + 1.1504046302E-02 8.9409364164E-02 2.0230971606E-02 + -1.1783113805E-01 9.8483744498E-02 6.8764587621E-02 + 9.0570181052E-03 -6.9937668321E-02 -4.1966623186E-02 + -9.9917674191E-02 -1.6126060446E-01 3.1281392859E-02 + -2.8171609608E-01 9.5353553788E-02 1.0340369663E-01 + 4.9776693412E-02 1.0244467642E-01 -2.4795565534E-02 + -1.1600708540E-01 -6.6000409952E-03 1.8777728223E-03 + 1.3282119990E-01 1.7027894073E-01 2.8069164204E-01 + 1.4156300048E-03 8.1250197377E-02 -4.0759808464E-02 + -9.6896545500E-02 9.8029378673E-02 6.2802219795E-01 + 3.2756270420E-02 1.0310071772E-02 1.8359142298E-02 + 6.4785373223E-02 6.3160387638E-02 2.3442798582E-01 + 1.0442449169E-01 -5.4369469524E-02 -9.5611322950E-02 + -4.9268596473E-02 -1.5658584465E-01 -5.0306389446E-02 + 4.8370265754E-02 -3.9547763540E-02 1.0619064412E-01 + -1.4241673704E-01 -1.4512594865E-01 2.0208699755E-01 + 6.3212462128E-02 -1.4223064849E-01 1.1799991832E-01 + 4.2987732405E-02 -1.1183816729E-01 6.2502395298E-02 + 1.2678665718E-01 1.4169875079E-02 2.5122665292E-02 + -9.1952824464E-02 -8.6668142663E-02 -1.0103159208E-01 + 3.0245823912E-02 -1.0693312050E-01 4.6337435259E-02 + -1.1197467724E-02 3.3990927032E-02 8.3242875220E-02 + -8.1686806508E-02 -1.0482343816E-01 9.5685813138E-02 + 6.5068652833E-02 -4.2389892579E-02 -1.1826700687E-02 + -8.6051634630E-02 -2.7266939082E-01 -3.9796390278E-02 + -2.3333507808E-02 1.4041484611E-01 7.3194964792E-03 + -9.6976528356E-05 -2.0936840645E-02 2.2651104348E-02 + 1.3766993465E-01 -1.3343324983E-01 -1.8548122021E-01 + 7.4421330221E-02 5.8456391799E-02 1.0166486017E-01 + 2.9002096319E-01 -3.2341264132E-02 1.1960236227E-01 + -1.5792223547E-01 -9.6246068340E-02 -2.9518625655E-02 + 6.2553155456E-02 -1.8254730521E-03 1.2403866673E-01 + -1.7708279243E-01 -2.5647799645E-01 1.2453547648E-01 + 1.0141981140E-01 -1.0302508500E-01 -1.9713122576E-01 + -2.3959432449E-02 3.1861477548E-02 1.3326624023E-01 + -9.9916382949E-02 -1.4543600094E-01 -2.3104060622E-01 + 4.3247717853E-02 -1.8222110163E-01 2.1557227938E-01 + 8.0502392028E-02 -9.5794212464E-02 -3.3344100927E-02 + 2.5442063219E-01 -1.5664212889E-01 -2.7476589290E-02 + 1.5150540829E-01 -3.0829566530E-01 -1.7545430770E-01 + -2.9792123591E-02 7.2663269640E-02 7.0856223395E-02 + -7.2622306505E-02 3.2283113714E-01 3.3485535820E-02 + -3.0946313342E-02 1.9030696011E-01 4.3940116867E-02 + 1.2990698501E-01 -1.2551285502E-01 7.4341405449E-02 + -1.4328731854E-01 -2.2027329346E-01 -2.4024597997E-01 + 3.4814916039E-02 -1.1176108684E-01 -7.0924095673E-02 + -7.4086705094E-01 -1.4560485305E-01 5.3412400499E-01 + 6.4648122938E-02 1.0480708527E-02 -7.6430628591E-02 + -5.3569590753E-02 8.0483757812E-02 -1.6357062982E-01 + 1.1463671638E-01 1.1127818060E-02 -3.5998095029E-01 + 5.3234105636E-02 1.3442115001E-04 -9.7470467760E-02 + 1.3678046606E-01 3.3124685821E-01 2.0404811650E-01 + -1.4447130972E-01 -2.8135073969E-01 -3.7601435659E-01 + -9.6850075863E-02 -8.2364416193E-02 1.3048595865E-02 + -2.5048445022E-01 9.9597491202E-02 -5.9750316322E-01 + 4.9354614366E-02 -3.8422130167E-02 -6.4955632761E-02 + 1.8592429542E-01 -1.6700941973E-01 -2.5937027213E-01 + -2.4837472802E-01 1.8210194810E-01 2.6969682035E-01 + -7.2496484816E-02 1.2544232557E-01 -5.8021452224E-02 + 3.0558494579E-01 -3.4155140849E-01 -4.2159769111E-01 + 2.0194378054E-01 3.3205051319E-01 -5.2282162154E-02 + 6.9178979913E-02 1.2895609572E-01 -1.9201875979E-01 + -4.1871817428E-02 4.0229992227E-01 1.5453571633E-01 + -6.5473482521E-02 1.1940050637E-01 -1.8649542408E-02 + 1.1392651297E-01 -3.4623660653E-02 1.3313160114E-01 +:STRIO: + -2.8431046311E+02 2.3858683075E+00 1.2018878517E+01 + 2.3858683075E+00 -1.3045985814E+02 2.0678192787E+01 + 1.2018878517E+01 2.0678192787E+01 -2.3043300052E+02 +:STRESS: + -2.3788439431E+02 -1.5589343299E+01 1.0938792930E+01 + -1.5589343299E+01 -3.0443926260E+02 -8.2823104543E+00 + 1.0938792930E+01 -8.2823104543E+00 -2.5984099587E+02 +:PRESIO: 2.1506777393E+02 +:PRES: 2.6738821759E+02 +:PRESIG: 2.1775612110E+02 +:MIND: +H - H: 6.8138409466E-01 +O - O: 2.9682522972E+00 +H - O: 1.2343735969E+00 +:MDSTEP: 42 +:MDTM: 19.08 +:TWIST: 0 +:TEL: 50000 +:TIO: 50226.748670994 +:TEN: -2.4718151862E+01 +:KEN: 2.3564244220E-01 +:KENIG: 2.3858797273E-01 +:FEN: -2.4953794305E+01 +:UEN: -2.4716162387E+01 +:TSEN: -2.3763191767E-01 +:TENX: -2.4690469666E+01 +:R: + 1.1577741914E+01 2.4031275330E+00 3.2606443309E-01 + 3.9652220124E+00 2.1037812739E+00 1.1980107682E+01 + 9.8850125305E+00 4.9415117130E-01 9.5879845638E+00 + 1.0892443850E+01 4.5205270708E+00 9.2081231659E+00 + 4.7274633596E+00 6.2987557149E+00 1.0831683911E+01 + 6.5639326640E+00 5.6090411432E+00 1.0826496740E+01 + 9.2255660510E+00 7.7173758621E+00 1.1306654160E+01 + 4.4094287642E+00 9.4239165483E+00 1.1583752238E+01 + 9.4246198461E+00 8.9426188509E+00 1.0616685549E+01 + 1.0291762916E+01 9.1089747021E-01 8.4828376212E-01 + 3.7513631937E+00 1.2801806286E+00 1.7210268358E+00 + 8.3594100255E+00 1.0544527864E+00 3.0250327651E+00 + 2.0528642437E+00 4.9796981979E+00 3.8854900744E+00 + 6.1329764317E+00 5.7694941855E+00 2.7191519693E+00 + 5.5054388739E+00 7.1679590213E+00 1.5135772094E+00 + 1.1836049606E+01 7.1405086476E+00 2.0554738770E+00 + 2.4697408119E+00 1.1129340469E+01 2.7442875236E+00 + 7.3219096599E+00 9.0348718708E+00 1.5428779593E+00 + 1.1877356948E+00 1.1757738896E+01 7.0178138117E+00 + 5.6060407171E+00 2.0818536996E+00 5.4928406153E+00 + 6.6557155987E+00 3.3745655089E-01 6.3199072581E+00 + 1.7682409124E+00 4.5416494317E+00 5.8663747354E+00 + 3.9552167366E+00 5.5158017116E+00 5.5036202605E+00 + 8.0719412289E+00 5.1494687937E+00 6.4152223714E+00 + 1.1454027304E+01 9.6809210176E+00 7.1407231978E+00 + 4.0563197862E+00 8.4664995761E+00 5.7593970214E+00 + 6.7469739664E+00 9.2926135897E+00 6.6103460756E+00 + 1.3421646355E+00 9.6385204458E+00 1.1060574368E+00 + 2.1172227018E+00 1.0307778008E+01 2.5446301829E-01 + 9.9492608388E+00 1.1079615194E+01 9.9772989365E+00 + 9.0133133072E-01 3.5297991672E+00 1.0324838646E+01 + 3.1360060650E+00 3.1991004113E+00 9.5939763378E+00 + 8.1226539480E+00 2.9787446133E+00 1.0119063993E+01 + 9.8822866780E+00 5.8842559001E+00 1.0614793985E+01 + 2.4134602713E+00 7.9155450231E+00 1.0116534885E+01 + 8.7890434616E+00 6.6084365444E+00 9.7084337523E+00 + 4.9141739038E-01 1.1148230245E+01 2.3255894343E+00 + 5.8351024596E+00 3.7264382848E-02 2.5617649699E+00 + 7.0193679092E+00 1.1393250726E+01 1.4517934610E+00 + 1.0572908339E+01 1.8656124522E+00 3.1266017374E+00 + 3.2997834586E+00 1.9352295296E+00 3.0522087990E+00 + 7.9649933404E+00 2.4545432878E+00 2.3147227711E+00 + 2.5641438427E-01 6.1728095642E+00 3.5434546532E+00 + 5.6793158230E+00 7.4107081169E+00 3.4660127286E+00 + 9.6593337954E+00 5.8602015406E+00 4.8878236212E+00 + 1.0531793680E+01 1.1723191651E+01 6.6580792541E+00 + 3.8283587753E+00 1.0706861831E+01 6.6409318030E+00 + 8.3232250387E+00 1.0069818241E+01 8.5874825339E+00 + 2.8474948813E+00 2.4386644486E+00 7.2325073099E+00 + 3.2816470864E+00 2.8574084555E+00 6.9973602965E+00 + 9.2097457473E+00 2.9647888641E+00 7.0337806396E+00 + 1.1993799901E+01 5.8638615660E+00 7.1342039255E+00 + 5.8167317678E+00 7.6689864982E+00 5.3333916631E+00 + 6.9029059511E+00 7.0801763626E+00 6.6187388247E+00 + 1.5461424828E-01 2.3848755822E-01 4.7874651799E-01 + 3.7717138810E+00 1.1990034008E+01 2.4531827810E-01 + 8.1178882382E+00 1.1723888297E+01 1.1728211710E+01 + 1.1691200252E+01 4.1645408670E+00 2.1077024122E-01 + 3.8523317979E+00 3.8358035039E+00 5.3855760659E-01 + 7.5376753723E+00 4.1302075837E+00 1.5972977886E-01 + 2.2640166551E-01 8.3106074204E+00 5.2706008509E-01 + 3.1452472973E+00 7.9226989413E+00 4.3631887770E-01 + 8.1714962294E+00 7.6570519673E+00 1.1895105232E+01 + 1.1990349186E+01 1.1738188554E+01 4.8038648209E+00 + 4.3354650702E+00 1.1942896089E+01 4.5222638625E+00 + 7.6187585448E+00 1.4879490401E-01 4.7130825219E+00 + 1.1815035004E+01 3.9504592580E+00 4.4626237490E+00 + 3.8333542509E+00 3.6617036664E+00 3.5678296333E+00 + 8.1654988125E+00 4.4854743549E+00 4.8476520256E+00 + 3.1968529971E-01 8.0552630125E+00 4.5583602948E+00 + 4.1368007705E+00 8.5206542948E+00 4.2990529676E+00 + 7.7462556708E+00 8.1088780300E+00 4.3767038225E+00 + 1.1944710854E+01 1.1897357704E+01 9.2197091141E+00 + 4.6359529538E+00 3.3350000952E-01 7.7020431489E+00 + 8.6647773980E+00 1.1714717672E-01 7.8913860906E+00 + 1.1845760513E+01 3.7780268742E+00 8.4500965274E+00 + 3.8938070941E+00 4.2018043027E+00 8.0799991101E+00 + 7.6366328062E+00 4.0367616318E+00 8.7400082278E+00 + 3.2495879001E-01 7.1802075983E+00 8.3078471144E+00 + 4.3047123557E+00 7.8521964295E+00 8.3131399993E+00 + 7.8696879968E+00 8.0783501488E+00 8.2541001863E+00 +:V: + -3.3615098705E-03 -2.6008954712E-03 6.6314259296E-03 + 3.1213013883E-04 1.2977357437E-02 -4.4850399066E-04 + 1.1159191369E-02 -5.8332437703E-04 -1.0220788423E-02 + -7.4315262816E-03 -2.7081919553E-03 -9.0953455412E-03 + 3.6011198333E-03 4.7695345926E-03 -1.1590082133E-03 + -1.0919119059E-02 -2.2683306573E-03 -1.6636251456E-03 + -7.2349926194E-03 -1.0016005919E-02 -1.9149085728E-03 + 5.8275800907E-03 -2.4097618911E-04 -2.6612344705E-03 + 1.0423106145E-02 5.9633395699E-03 -9.6243972924E-03 + -1.0417227921E-02 -2.2494279370E-03 -1.1325205913E-02 + -1.6175541391E-03 -6.4240309480E-04 -7.6057804406E-03 + 4.7039361725E-03 4.4567137343E-03 -9.8025451039E-03 + 1.4951098002E-02 -1.7214993917E-03 2.8500916580E-03 + 1.1165726851E-02 -3.3183671368E-03 -1.8681847866E-04 + -1.2030330624E-02 1.3451864509E-02 -1.3787023093E-02 + -1.3260481335E-03 -1.2677872768E-02 -8.1659633445E-03 + -9.2249379942E-03 1.0403947377E-02 -2.5839259611E-03 + -4.4212647971E-03 -3.6986257583E-03 -8.7692809650E-03 + 8.0161883748E-03 -8.6775011761E-03 -4.1308946781E-03 + 8.5117024190E-03 1.7034956779E-03 -9.4525372053E-03 + -1.5174151461E-02 -8.2313100552E-04 -9.5185020404E-03 + 1.1243874639E-02 -4.5458307317E-03 -7.6127288991E-03 + -1.3899782421E-03 1.1762952522E-03 -9.7255175039E-03 + 3.0952901792E-03 -2.6173262858E-03 -3.0093318503E-03 + -1.6981699755E-03 -6.0343463266E-04 8.9912806179E-04 + -2.0614389724E-03 -1.8100023026E-03 8.8199484765E-04 + -7.3105037099E-03 8.3090208995E-04 -4.4115877124E-03 + 1.0717889168E-02 -1.2766332407E-03 1.2784020897E-02 + -1.4059072416E-02 -3.1072881809E-03 4.5214916748E-03 + 1.5390425844E-02 -5.3904327489E-03 -1.4039184557E-02 + 1.0389475813E-02 8.7858666493E-04 -1.4133373805E-02 + -5.4316661042E-03 2.2135963243E-03 -6.2040729317E-03 + 2.6246066619E-04 -4.5832494962E-05 -5.9874911094E-03 + -1.1978355710E-02 -1.3142195303E-03 -1.6651519917E-03 + -8.8377170385E-03 6.8397581858E-03 -9.6230629244E-03 + 5.4521738256E-03 -5.6311235947E-04 -1.1507670367E-02 + 3.2148441780E-03 1.2927142794E-03 -6.6020786400E-03 + 1.3448594801E-02 5.9411824615E-03 -9.0781643051E-03 + -6.9243450194E-03 5.3094969171E-03 -7.2429240038E-03 + -7.4323533881E-03 -4.4649973449E-03 8.2066243369E-04 + -6.3377227102E-03 -1.3573493453E-02 -5.0418549121E-03 + 2.8748689079E-04 1.6227595821E-03 -4.5849313244E-03 + 3.2103652636E-04 -9.1437293236E-04 8.7155023757E-04 + 1.2011080200E-02 2.5495626472E-03 -1.1158747896E-03 + 1.1272604444E-02 -2.2277761305E-03 1.0104938591E-02 + -7.0973689611E-03 8.1960583755E-03 -2.1921234164E-03 + -3.8145832113E-03 -3.6707340359E-03 -4.1447641699E-03 + 1.4873119746E-03 -9.4542453808E-03 8.1079254002E-03 + 1.2106093088E-02 -3.6535832041E-03 2.8112264778E-03 + -2.3508414746E-03 -1.8560372717E-03 -4.7125071513E-03 + 6.7925297492E-03 1.9545155042E-03 2.9815521558E-04 + -1.7295821687E-03 -6.4773223439E-03 -2.9953595705E-03 + 1.2326429238E-02 2.6835070494E-03 -7.0907463991E-03 + -6.2721758507E-03 2.1630420884E-03 -5.2757720204E-03 + 1.1465905453E-03 1.1051493790E-03 1.2844644000E-03 + -7.8705198008E-04 -9.0378898234E-04 2.7803758487E-04 + -2.5424550778E-04 -9.6661782526E-04 -1.5031247559E-03 + -2.2561217975E-03 2.6906502794E-03 1.4888626108E-03 + -9.1563824745E-04 -8.0097833231E-04 1.8010651356E-03 + -2.4208659240E-03 5.4595198479E-04 1.2524713499E-04 + 9.1313229649E-04 8.1318796010E-04 1.4063193750E-03 + -4.7199539241E-03 -8.8977413725E-04 2.0967311269E-03 + -5.4318717522E-04 -2.4454998811E-03 -2.2788702356E-04 + 7.5770123985E-06 -1.2356748345E-03 3.3181742080E-03 + 1.3819862270E-03 8.4314314283E-05 2.2883141236E-03 + -2.3114628793E-03 2.5008016690E-05 3.0512408615E-03 + -1.2675248186E-03 -7.3327727562E-04 1.4332328822E-03 + -6.2451393519E-04 -2.9373884984E-04 -2.8282891786E-03 + 6.7497890665E-04 2.1448590494E-03 3.1244551395E-03 + 1.7954115044E-03 4.0678263615E-04 2.5154597166E-03 + -6.1435219805E-07 3.3716515866E-03 -6.5061801073E-04 + -1.4982886823E-03 6.2749522032E-04 7.4836183095E-04 + -2.3158378840E-04 -9.5953437511E-04 5.7765344245E-03 + 3.3657160804E-03 2.4199270609E-03 -2.2219879303E-03 + 4.4635935538E-03 1.2055054913E-03 -1.1362226848E-03 + -5.8184555515E-04 -1.7516304356E-03 6.6801240587E-04 + -1.7304575303E-04 2.0029297764E-03 -4.6610513669E-04 + -2.0432568791E-03 4.3412432082E-04 2.8078191550E-03 + 1.6987870974E-03 -3.7529429689E-03 9.4085674076E-04 + 1.6389535559E-03 -7.3644958074E-04 4.9151542090E-04 + -3.1050151903E-04 4.1410687582E-04 8.9941287531E-04 +:F: + -5.9729724860E-03 -4.7709585480E-02 1.0712823824E-02 + 2.6233060248E-02 -2.3277988875E-02 -9.8177115654E-02 + -1.8625499328E-02 1.5078491317E-01 2.3779999225E-02 + -3.3219007434E-01 2.3944234112E-01 2.3981357798E-01 + 1.3889328947E-02 -1.3684038456E-02 -1.3030132219E-02 + -5.7691703259E-02 2.0209803252E-02 -1.6878247938E-02 + 1.0020334537E+00 -1.7084464175E-02 -4.3667950683E-01 + 6.8301177654E-02 2.3027376104E-02 -3.6583652611E-02 + 9.5391921336E-02 1.9157943238E-01 -1.0297607504E-01 + -8.1791859223E-02 2.4816393719E-03 3.2783743477E-02 + 7.8118581281E-04 -2.0270042326E-02 3.7165908396E-02 + 4.4946862242E-02 1.0954759591E-02 -3.5965089456E-02 + 9.6615253556E-03 4.0719138369E-02 -3.6405343651E-02 + 6.0816343417E-03 -3.3323816853E-02 -1.9139750588E-02 + 4.7823716076E-03 -1.5761501965E-02 -1.4883516685E-02 + -4.0243282382E-02 -4.0681700058E-02 2.3976910113E-03 + -6.4733203892E-03 -2.4319061352E-02 2.3901845689E-02 + -1.4415402917E-02 2.9965888503E-02 2.9417992382E-02 + 4.3183271883E-02 -1.8399411417E-05 9.0175308041E-04 + 8.5749742889E-03 6.9523133304E-02 3.3774719774E-03 + -2.2305498991E-02 8.5192604208E-03 6.4821285745E-02 + 4.6944230944E-03 2.1194488626E-02 2.7080637783E-02 + 1.2268274738E-02 2.1611800649E-02 1.5636420669E-02 + -2.9102435688E-02 5.5004589035E-02 1.3876356142E-01 + -9.9843446120E-03 -2.6797592780E-02 1.0138507142E-03 + -9.0273871668E-02 1.5055821187E-03 4.1155288709E-01 + -2.7697469019E-02 7.9086123789E-02 -9.3067040509E-03 + -2.2969891473E-02 2.5817357094E-02 1.3646339134E-01 + 7.5550493970E-02 9.1710088238E-02 -1.0968243278E-01 + 1.0791437881E-02 -1.5257933010E-01 7.1344368403E-02 + 6.5986644242E-02 -1.7410221820E-02 1.6135130458E-02 + -2.0415944301E-02 -3.8077923462E-02 7.2053508710E-02 + 3.4129890531E-02 -9.5866654021E-02 6.0657692047E-02 + 5.8216795273E-02 -4.7785815877E-02 -4.3076884935E-03 + -1.8424279276E-02 2.4916229534E-03 -3.0339222303E-02 + 1.9379335736E-02 -5.8579447377E-02 -7.9398658478E-02 + -1.1519117532E-02 -8.3200306815E-03 5.1827385128E-02 + -9.0656115877E-04 -2.2589689951E-03 -2.1534234178E-02 + -2.3915104934E-02 -2.6019963887E-02 2.6062284464E-02 + -8.5206648809E-03 4.6520277910E-03 -1.2698628841E-03 + -7.9799535682E-02 -4.9607040099E-02 3.6211297087E-02 + -1.0629742151E-02 4.0770408924E-02 -2.5063118417E-02 + 6.3538886395E-04 -2.7388581123E-02 -2.3289551983E-02 + 4.4573895423E-03 -4.7008559797E-02 -8.6427416251E-02 + 5.7340830090E-02 5.2751804670E-02 -1.9000081567E-02 + -7.5942841136E-03 -3.8588226892E-03 -2.7723382032E-02 + -4.7246042918E-02 -3.7660176101E-02 3.0639996046E-02 + -7.3294606135E-03 9.4736110907E-03 1.5536501835E-02 + -1.1108282424E+00 -1.0849195880E+00 4.8655848400E-01 + 9.4669149685E-01 8.5165259032E-01 -6.8352916278E-01 + 2.6446947591E-02 -3.2417878175E-02 -2.0608544739E-02 + -1.8423181084E-02 -3.1158423374E-02 -9.5045180818E-02 + 2.3178365378E-02 -6.4189669724E-02 6.9261726916E-02 + -2.7526386912E-02 -7.4148004442E-02 1.7597507389E-02 + 6.5764694438E-03 2.1322640375E-02 1.8157904469E-02 + 7.8650494897E-02 -8.1758002452E-02 -1.4246257584E-01 + -5.3340484044E-02 2.4734223979E-02 -2.6392689395E-02 + 1.3232038848E-02 1.6829735447E-01 7.7441349109E-02 + -2.6434478363E-02 1.6446795113E-01 -1.0656486360E-01 + 1.9584396471E-02 -5.8955285684E-02 1.4523835948E-01 + -2.9809678875E-01 -8.5090179365E-02 -9.3148490976E-02 + 1.7881878106E-01 -1.2873672747E-01 2.5460577625E-02 + -1.0548021447E+00 -1.7959752103E-02 7.0329049278E-01 + -2.3473568409E-03 3.4968833701E-02 -2.3639082991E-02 + -1.2699273612E-01 -3.2181184536E-03 -9.6860619912E-02 + 1.4139051034E-01 -7.2541739670E-02 -5.0593219075E-02 + -2.6484914142E-02 -1.0287122917E-01 -1.6613595909E-02 + 7.7806185189E-02 7.9911038046E-02 1.3190986978E-01 + -5.7680313793E-02 -1.3905211119E-01 -1.7728484398E-01 + -2.0596189554E-02 7.3722871111E-02 5.2959485399E-02 + -1.5020953779E-01 4.1643982598E-02 -4.4715233967E-01 + 2.2059365735E-01 8.7345765274E-02 -1.0626320877E-01 + 2.0958552177E-01 -2.5747265580E-02 -4.1186667245E-02 + 1.8215459717E-02 -2.1311458682E-02 2.1988875489E-01 + -8.4798224491E-02 6.5356988361E-02 -1.8821905586E-02 + 2.8416216876E-01 -3.6528447560E-01 -2.8847345553E-01 + 1.6510001083E-01 2.5604504330E-01 1.4767923592E-01 + -5.7231105280E-02 1.4704805122E-02 -1.2700024842E-01 + 2.1431474793E-02 1.6287693460E-01 8.9042587407E-02 + -3.7100616164E-02 2.8030321940E-02 4.0845409183E-02 + 5.0155413100E-02 -3.6488979546E-03 4.3167289834E-03 +:STRIO: + -2.8538830597E+02 3.1775038950E+00 1.1341526864E+01 + 3.1775038950E+00 -1.3263071206E+02 2.1784689967E+01 + 1.1341526864E+01 2.1784689967E+01 -2.3183769773E+02 +:STRESS: + -2.3246330979E+02 -5.9026075683E+00 1.8848817398E+01 + -5.9026075683E+00 -2.3762188030E+02 -1.2712152034E+00 + 1.8848817398E+01 -1.2712152034E+00 -2.6538456801E+02 +:PRESIO: 2.1661890525E+02 +:PRES: 2.4515658603E+02 +:PRESIG: 2.1932664157E+02 +:MIND: +H - H: 6.4740157424E-01 +O - O: 2.9459067835E+00 +H - O: 1.2087087427E+00 +:MDSTEP: 43 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50382.8416634431 +:TEN: -2.4720621382E+01 +:KEN: 2.3637476382E-01 +:KENIG: 2.3932944837E-01 +:FEN: -2.4956996146E+01 +:UEN: -2.4719364228E+01 +:TSEN: -2.3763191767E-01 +:TENX: -2.4694478289E+01 +:R: + 1.1563802211E+01 2.3922416995E+00 3.5356152272E-01 + 3.9665761395E+00 2.1574886793E+00 1.1978021143E+01 + 9.9311986080E+00 4.9208557928E-01 9.5456980263E+00 + 1.0860883914E+01 4.5098650971E+00 9.1710018536E+00 + 4.7424141265E+00 6.3184827212E+00 1.0826852134E+01 + 6.5185635076E+00 5.5996911188E+00 1.0819565519E+01 + 9.1979257657E+00 7.6758425677E+00 1.1297704834E+01 + 4.4337297834E+00 9.4229718482E+00 1.1572642333E+01 + 9.4680219078E+00 8.9677692197E+00 1.0576574664E+01 + 1.0248416861E+01 9.0158449141E-01 8.0144288649E-01 + 3.7446639346E+00 1.2774721516E+00 1.6896047061E+00 + 8.3790017419E+00 1.0729412107E+00 2.9843398340E+00 + 2.1148249761E+00 4.9726612799E+00 3.8972124771E+00 + 6.1792470909E+00 5.7556695498E+00 2.7183334836E+00 + 5.4556116881E+00 7.2236496727E+00 1.4564267615E+00 + 1.1830462489E+01 7.0878930548E+00 2.0216501406E+00 + 2.4315093901E+00 1.1172384528E+01 2.7336386690E+00 + 7.3035600358E+00 9.0196192390E+00 1.5066177366E+00 + 1.2210450470E+00 1.1721790377E+01 7.0007027617E+00 + 5.6413222938E+00 2.0890726271E+00 5.4536892413E+00 + 6.5928013884E+00 3.3406637682E-01 6.2806256234E+00 + 1.8148320873E+00 4.5228666492E+00 5.8349003463E+00 + 3.9494869979E+00 5.5207250784E+00 5.4633665383E+00 + 8.0846964188E+00 5.1387539638E+00 6.4030785243E+00 + 1.1446969019E+01 9.6783587829E+00 7.1444503953E+00 + 4.0475697008E+00 8.4590047438E+00 5.7640087892E+00 + 6.7166241137E+00 9.2962398628E+00 6.5920484317E+00 + 1.3865124088E+00 9.6332918001E+00 1.1593357081E+00 + 2.0591557185E+00 1.0295118836E+01 2.7293901108E-01 + 1.0013044214E+01 1.1056928994E+01 9.9193045531E+00 + 9.4452562915E-01 3.5333983845E+00 1.0266325560E+01 + 3.1134566625E+00 3.2081820977E+00 9.5684422954E+00 + 8.1238206885E+00 2.9783316080E+00 1.0094400665E+01 + 9.8327991808E+00 5.8787002301E+00 1.0607885697E+01 + 2.3768051818E+00 7.9438860401E+00 1.0076598593E+01 + 8.8116754092E+00 6.6059673800E+00 9.6605758674E+00 + 5.0470878527E-01 1.1153566236E+01 2.2983594875E+00 + 5.8908141410E+00 6.1871793128E-02 2.5241065357E+00 + 6.9906266082E+00 1.1415185933E+01 1.4218487005E+00 + 1.0542098331E+01 1.8471260366E+00 3.1299985582E+00 + 3.2733422974E+00 1.8788828550E+00 3.0314060784E+00 + 7.9661595775E+00 2.4613608249E+00 2.2956703390E+00 + 2.5774582830E-01 6.1689578230E+00 3.5470110362E+00 + 5.7290847657E+00 7.4211608319E+00 3.4611888056E+00 + 9.7061665269E+00 5.8510952654E+00 4.9296413504E+00 + 1.0502373577E+01 1.1757136662E+01 6.6489333684E+00 + 3.8124460497E+00 1.0691567344E+01 6.6238325127E+00 + 8.3293694993E+00 1.0030673979E+01 8.6211075779E+00 + 2.8950615576E+00 2.4210034685E+00 7.2452859272E+00 + 3.2741116712E+00 2.8517016692E+00 6.9762467433E+00 + 9.2379468672E+00 2.9728104247E+00 7.0349678465E+00 + 1.1986591842E+01 5.8369552966E+00 7.1215737610E+00 + 5.8678506878E+00 7.6799541179E+00 5.3041778809E+00 + 6.8768580004E+00 7.0889646620E+00 6.5969237262E+00 + 1.5936618126E-01 2.4307213267E-01 4.8407301747E-01 + 3.7684763884E+00 1.1986265906E+01 2.4642836822E-01 + 8.1168193407E+00 1.1719891115E+01 1.1721976949E+01 + 1.1681857643E+01 4.1757367956E+00 2.1696087608E-01 + 3.8485308176E+00 3.8325334633E+00 5.4598769490E-01 + 7.5276521358E+00 4.1324520369E+00 1.6029119860E-01 + 2.3009717484E-01 8.3139513003E+00 5.3285878247E-01 + 3.1257462346E+00 7.9189751337E+00 4.4501251226E-01 + 8.1689368929E+00 7.6469156785E+00 1.1894367227E+01 + 1.1990379887E+01 1.1733079742E+01 4.8176041683E+00 + 4.3411530455E+00 1.1943244437E+01 4.5317153313E+00 + 7.6092242246E+00 1.4887725013E-01 4.7257081409E+00 + 1.1809776240E+01 3.9473913522E+00 4.4685563667E+00 + 3.8307898609E+00 3.6605102023E+00 3.5561514675E+00 + 8.1682781619E+00 4.4943191670E+00 4.8605438297E+00 + 3.2711715590E-01 8.0569698011E+00 4.5687966629E+00 + 4.1367542132E+00 8.5346343124E+00 4.2962266198E+00 + 7.7401133123E+00 8.1115031611E+00 4.3797729419E+00 + 1.1943812876E+01 1.1893375076E+01 9.2436276232E+00 + 4.6499015176E+00 3.4351885056E-01 7.6929024990E+00 + 8.6832439794E+00 1.2216040098E-01 7.8866735208E+00 + 1.1843433350E+01 3.7706633256E+00 8.4527793929E+00 + 3.8931385889E+00 4.2101769069E+00 8.0781114369E+00 + 7.6281513917E+00 4.0385643968E+00 8.7516030305E+00 + 3.3200267248E-01 7.1647079222E+00 8.3117709125E+00 + 4.3114912142E+00 7.8491537366E+00 8.3151881791E+00 + 7.8684163711E+00 8.0800646093E+00 8.2578274688E+00 +:V: + -3.3862189625E-03 -2.7256737297E-03 6.6740681569E-03 + 3.1910313524E-04 1.2932273368E-02 -6.0760251251E-04 + 1.1114225260E-02 -3.5315021451E-04 -1.0198485552E-02 + -7.8314780122E-03 -2.3713532381E-03 -8.8182794378E-03 + 3.5649284905E-03 4.8951464160E-03 -1.1493247453E-03 + -1.0941930903E-02 -2.2772477967E-03 -1.6940334029E-03 + -6.3585700623E-03 -1.0110864044E-02 -2.2898108671E-03 + 5.8644851397E-03 -2.5646484408E-04 -2.7423315657E-03 + 1.0513581821E-02 6.1279016236E-03 -9.7828297377E-03 + -1.0509866735E-02 -2.1863704427E-03 -1.1290803462E-02 + -1.6034412047E-03 -6.1632265052E-04 -7.5736292460E-03 + 4.7717003273E-03 4.4616175966E-03 -9.8845061256E-03 + 1.4968319644E-02 -1.6699931117E-03 2.8303346159E-03 + 1.1243710483E-02 -3.3758036962E-03 -1.7090675551E-04 + -1.2103939829E-02 1.3519529046E-02 -1.3915255356E-02 + -1.3561057492E-03 -1.2720528496E-02 -8.1394140467E-03 + -9.2228198196E-03 1.0459121568E-02 -2.5522641327E-03 + -4.5078030519E-03 -3.6397111630E-03 -8.7229080623E-03 + 8.0688562872E-03 -8.7471358360E-03 -4.1546108165E-03 + 8.5019214558E-03 1.6754003839E-03 -9.4535155594E-03 + -1.5339118386E-02 -7.9301517700E-04 -9.4329382887E-03 + 1.1313068523E-02 -4.5053244354E-03 -7.6296297858E-03 + -1.4400683914E-03 1.1699871468E-03 -9.7435755965E-03 + 3.1478066839E-03 -2.5022669716E-03 -2.7572210611E-03 + -1.7059012948E-03 -5.8059180377E-04 8.6250190710E-04 + -2.1815649551E-03 -1.7782287726E-03 1.4450767309E-03 + -7.3130231017E-03 8.9975494700E-04 -4.4179263366E-03 + 1.0758733049E-02 -1.2923109383E-03 1.3032770143E-02 + -1.3973450943E-02 -3.0497195906E-03 4.3928054199E-03 + 1.5396219673E-02 -5.5823119895E-03 -1.4065389545E-02 + 1.0466942322E-02 8.5597930730E-04 -1.4091191683E-02 + -5.5237558966E-03 2.1215267356E-03 -6.0899270597E-03 + 3.0851002287E-04 -1.8421901007E-04 -5.9075910228E-03 + -1.1949686870E-02 -1.3889329924E-03 -1.6117873466E-03 + -8.7988661591E-03 6.8642560873E-03 -9.6354087250E-03 + 5.4307132193E-03 -5.9605396994E-04 -1.1629056910E-02 + 3.2211594736E-03 1.2485956393E-03 -6.5587134125E-03 + 1.3457623608E-02 5.9905237302E-03 -9.0470088043E-03 + -6.9778133000E-03 5.2522657784E-03 -7.2361634296E-03 + -7.4329678294E-03 -4.4780301322E-03 8.0829789361E-04 + -6.4367066386E-03 -1.3753272798E-02 -5.0285030197E-03 + 2.6906827473E-04 1.7336050476E-03 -4.6127232090E-03 + 3.2202011428E-04 -9.4415134663E-04 8.8477881770E-04 + 1.2098055769E-02 2.4649887440E-03 -1.2932954557E-03 + 1.1370257446E-02 -2.1883440346E-03 1.0182301491E-02 + -6.9736165916E-03 8.2003116239E-03 -2.1637306970E-03 + -3.9362526519E-03 -3.7292662953E-03 -4.1581447464E-03 + 1.5122748741E-03 -9.4415222263E-03 8.1801992324E-03 + 1.1414850291E-02 -4.4220332343E-03 3.1858536956E-03 + -1.7763038128E-03 -1.3788886092E-03 -5.2105426112E-03 + 6.8073680679E-03 1.9485213561E-03 3.6194556633E-04 + -1.8065107437E-03 -6.5917686304E-03 -3.1681947023E-03 + 1.2362916871E-02 2.5676143572E-03 -6.9804804566E-03 + -6.2428488066E-03 2.0723639021E-03 -5.2755614273E-03 + 1.1625818093E-03 1.1010927874E-03 1.2919556762E-03 + -7.7504720113E-04 -9.3002890988E-04 2.6099274520E-04 + -2.6071753936E-04 -9.6535390458E-04 -1.5030472198E-03 + -2.2644086029E-03 2.7278536996E-03 1.4996053219E-03 + -9.2076255232E-04 -7.7484947601E-04 1.8050953788E-03 + -2.4171504711E-03 5.2965504820E-04 1.4296076908E-04 + 8.8415043767E-04 7.9727739624E-04 1.3902489883E-03 + -4.7133956453E-03 -9.0295177605E-04 2.0925677052E-03 + -6.7023077843E-04 -2.4588272400E-03 -1.4642348748E-04 + 1.1999216464E-05 -1.2344412331E-03 3.3194318922E-03 + 1.3735800202E-03 8.9401760285E-05 2.2743808459E-03 + -2.2986050385E-03 2.2085293716E-05 3.0312689093E-03 + -1.2677487733E-03 -7.4584731475E-04 1.4279118520E-03 + -6.1115633236E-04 -2.7184696333E-04 -2.8155445202E-03 + 6.6214591609E-04 2.1201610640E-03 3.0925259584E-03 + 1.7916416456E-03 4.1095444235E-04 2.5280638784E-03 + -2.7395508446E-05 3.3922295674E-03 -7.2644381533E-04 + -1.4780413614E-03 6.3471618056E-04 7.3707004681E-04 + -1.9518417496E-04 -9.7068260470E-04 5.7720485338E-03 + 3.3596524575E-03 2.4333201123E-03 -2.1973752194E-03 + 4.4623673155E-03 1.2171350603E-03 -1.1432288756E-03 + -5.4110273169E-04 -1.8062904847E-03 6.2185990086E-04 + -1.4858716342E-04 2.0482240877E-03 -4.6196263587E-04 + -2.0504496674E-03 4.4424194414E-04 2.7896228673E-03 + 1.7044642222E-03 -3.7240180660E-03 9.5913892838E-04 + 1.6328482642E-03 -7.2953057529E-04 5.0044099692E-04 + -3.0260303106E-04 4.1269461580E-04 9.0557806699E-04 +:F: + -2.0226884377E-02 -1.6006821814E-01 3.0143069808E-02 + -1.5497476322E-02 -1.2486541161E-01 -1.8180693891E-01 + -1.1976244819E-01 2.6074867951E-01 6.9462388119E-02 + -3.3855235523E-01 3.7253637418E-01 2.9962684429E-01 + -9.7022447992E-02 2.1155485340E-01 3.6299845402E-02 + 7.4539291028E-02 -2.4124638562E-02 -2.8350035614E-02 + 5.9126728943E-01 -9.8664194858E-02 -2.1857428732E-01 + -3.3406055005E-02 -4.9248576935E-02 -9.3360027099E-02 + 1.0442125703E-02 6.9145142501E-02 -1.2764873631E-01 + -2.7911793284E-02 1.2123166110E-01 8.7729406185E-02 + 3.2756686792E-02 6.9925713200E-02 5.9823611163E-02 + 5.0610935821E-02 -2.5651863604E-02 -5.8016911535E-02 + -5.7599124497E-02 5.9723342993E-02 -1.3619985172E-02 + 7.3684758941E-02 -5.1181265684E-02 4.8357833149E-02 + -7.2246308577E-02 6.5212294449E-02 -1.4029205161E-01 + -6.1351647827E-03 3.1548179717E-02 8.7591799722E-02 + 5.8666985780E-02 6.7607097041E-02 4.5852435677E-02 + -1.1594336648E-01 9.4004238781E-02 9.8918463216E-02 + 8.1937972490E-03 -7.7995978017E-02 -2.1299911475E-02 + -7.0622371768E-02 -1.2832556242E-01 4.4516031285E-02 + -1.9077701727E-01 4.9246566344E-02 1.3699762145E-01 + 5.9063230459E-02 7.4556139508E-02 -1.7103275859E-02 + -9.3861129951E-02 -3.8982303280E-02 3.3803531588E-03 + 1.0604755288E-01 1.6292362412E-01 3.2443667094E-01 + 5.1803073722E-03 7.0503137055E-02 -7.0732026448E-02 + -1.1208029437E-01 6.4383509421E-02 5.8307075926E-01 + 6.1609664576E-02 3.8738724725E-02 2.1220725323E-02 + 3.9178797701E-02 -4.6936410793E-02 2.3784979604E-01 + 1.5021070741E-01 2.6766630868E-02 -1.4242602725E-01 + -8.1315677141E-02 -1.5963077561E-01 -4.4136684322E-02 + 1.6937691770E-02 -2.7322112532E-02 1.3292798966E-01 + -1.1448965372E-01 -1.3693259203E-01 1.6308558934E-01 + 4.6212037866E-02 -1.4947571957E-01 1.1257112165E-01 + 5.5550697768E-02 -7.7901744627E-02 1.0775220860E-01 + 1.3377134456E-01 5.0712180215E-03 5.8955196017E-02 + -8.6089839223E-02 3.0772885645E-03 -7.5595921630E-02 + 5.8470925495E-03 -7.6760923786E-02 5.9792896760E-02 + -5.3681420708E-02 5.8627155020E-02 1.2448739963E-01 + -3.4614937353E-02 -1.0342040931E-01 2.3963472061E-02 + 4.6453178315E-02 -4.3371570813E-03 -2.4981270930E-02 + -6.2583340955E-02 -1.9816595602E-01 1.3955004744E-02 + -2.3565664852E-02 1.4741764389E-01 -1.8404798398E-04 + -5.7547114590E-04 -2.0655854628E-02 4.2189213355E-02 + 8.6827791968E-02 -1.1646394873E-01 -2.2256744928E-01 + 5.6770004852E-02 2.8921789750E-02 1.0323448806E-01 + 2.6447140390E-01 -3.1625968225E-02 8.9619123844E-02 + -1.4864244126E-01 -4.6939282764E-02 -3.2623673710E-02 + 4.3820038186E-02 6.2743786133E-02 7.0151901628E-02 + -1.7942469765E-01 -2.5960181182E-01 1.6350111714E-01 + 8.5235484796E-02 4.8483267237E-03 -1.7555025354E-01 + -3.5778194382E-02 1.1518553214E-02 1.3224652544E-01 + -1.0901453103E-01 -1.3793125607E-01 -1.9594405135E-01 + -2.3145625829E-02 -1.5556494615E-01 1.6364738403E-01 + 1.1250214954E-01 -9.8127874603E-02 1.0476186963E-02 + 1.7103084529E-01 -1.2460158999E-01 3.3874666332E-02 + 1.2340698330E-01 -2.5045142974E-01 -1.0941486650E-01 + -2.7291784719E-02 3.3398611526E-02 9.0177493703E-02 + -3.5953655381E-02 2.4393870764E-01 1.1901743783E-02 + -7.6137571583E-03 2.3727752021E-01 8.8261048476E-02 + 1.3376094362E-01 -1.9355304037E-01 9.9247028190E-02 + -1.4854514345E-01 -1.7311722949E-01 -1.9205004811E-01 + 1.1049140351E-01 -1.9918109898E-02 -1.7160203838E-01 + -7.1347683392E-01 -6.7920049900E-02 4.5460583206E-01 + 6.4371160683E-02 3.3958322341E-02 -9.7024533195E-02 + -4.9148961153E-02 7.1419308468E-02 -1.9499700171E-01 + 1.3627215487E-01 3.0297080510E-02 -3.5821148188E-01 + 7.6193284972E-02 -4.3745387709E-02 -1.1817373370E-01 + 1.3654297773E-01 2.4095009971E-01 1.6571286400E-01 + -1.5137816302E-01 -2.9857245384E-01 -4.0313454210E-01 + -1.0742988596E-01 -3.1878848580E-02 1.9807546435E-02 + -2.2729887368E-01 1.0782026209E-01 -5.9462850262E-01 + 1.2732295801E-01 -1.1723209213E-02 -8.4129504876E-02 + 3.1319874262E-01 -9.1389449997E-02 -2.6297652730E-01 + -2.4407042194E-01 1.0918391032E-01 2.1975055821E-01 + -1.1865398444E-01 4.8306297298E-02 -3.2555226460E-02 + 3.1445692890E-01 -3.3220202912E-01 -3.8999975359E-01 + 1.8691012426E-01 2.9893152845E-01 -6.9842247889E-02 + 4.1053758684E-02 1.0981706092E-01 -2.4662036172E-01 + -1.2253421247E-02 4.0140387255E-01 1.2944055444E-01 + -1.1732257171E-01 1.0022248650E-01 6.4478515939E-02 + 7.4139877475E-02 -3.3531153441E-02 4.5081612693E-02 +:STRIO: + -2.8526576045E+02 4.0155501296E+00 1.0689335270E+01 + 4.0155501296E+00 -1.3406688252E+02 2.2756786665E+01 + 1.0689335270E+01 2.2756786665E+01 -2.3254367554E+02 +:STRESS: + -2.2541228832E+02 -1.0923171646E+01 1.3444604118E+01 + -1.0923171646E+01 -2.7555095505E+02 -4.3722760612E+00 + 1.3444604118E+01 -4.3722760612E+00 -2.4625030365E+02 +:PRESIO: 2.1729210617E+02 +:PRES: 2.4907118234E+02 +:PRESIG: 2.2000825750E+02 +:MIND: +H - H: 6.3368920709E-01 +O - O: 2.9237829291E+00 +H - O: 1.1898154799E+00 +:MDSTEP: 44 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50252.6304055663 +:TEN: -2.4720376303E+01 +:KEN: 2.3576386824E-01 +:KENIG: 2.3871091659E-01 +:FEN: -2.4956140171E+01 +:UEN: -2.4718508253E+01 +:TSEN: -2.3763191767E-01 +:TENX: -2.4694354484E+01 +:R: + 1.1549743726E+01 2.3805909140E+00 3.8124746176E-01 + 3.9678604448E+00 2.2107088622E+00 1.1975083857E+01 + 9.9769079977E+00 4.9123122833E-01 9.5036606840E+00 + 1.0827691039E+01 4.5009200709E+00 9.1352112094E+00 + 4.7569391675E+00 6.3392301300E+00 1.0822180978E+01 + 6.4734617739E+00 5.5902122330E+00 1.0812490007E+01 + 9.1729916472E+00 7.6337764611E+00 1.1287721375E+01 + 4.4579179381E+00 9.4217960265E+00 1.1561077888E+01 + 9.5115490284E+00 8.9932860247E+00 1.0535798426E+01 + 1.0204864451E+01 8.9281995886E-01 7.5492829788E-01 + 3.7381055014E+00 1.2750847036E+00 1.6584059890E+00 + 8.3988637544E+00 1.0913426661E+00 2.9433049535E+00 + 2.1766264218E+00 4.9658902362E+00 3.9088920584E+00 + 6.2259425183E+00 5.7415821133E+00 2.7177388653E+00 + 5.4053601749E+00 7.2797422009E+00 1.3985220561E+00 + 1.1824836951E+01 7.0353318240E+00 1.9881749660E+00 + 2.3934840044E+00 1.1215819359E+01 2.7231847027E+00 + 7.2846379061E+00 9.0047777392E+00 1.4707545595E+00 + 1.2544512149E+00 1.1685415175E+01 6.9834623484E+00 + 5.6763369389E+00 2.0957063701E+00 5.4146763520E+00 + 6.5288875548E+00 3.3089968359E-01 6.2419131334E+00 + 1.8617804703E+00 4.5043981718E+00 5.8032908608E+00 + 3.9433098556E+00 5.5254754867E+00 5.4230577013E+00 + 8.0979681592E+00 5.1287793631E+00 6.3924249103E+00 + 1.1439922444E+01 9.6761205251E+00 7.1478546005E+00 + 4.0382820080E+00 8.4517966922E+00 5.7713453127E+00 + 6.6865078827E+00 9.3000530108E+00 6.5738174472E+00 + 1.4311207954E+00 9.6278352640E+00 1.2138159601E+00 + 2.0016863714E+00 1.0282562089E+01 2.9078394006E-01 + 1.0076561012E+01 1.1033459106E+01 9.8610024325E+00 + 9.8787488476E-01 3.5368766392E+00 1.0208328802E+01 + 3.0903341340E+00 3.2166417771E+00 9.5436231482E+00 + 8.1252047936E+00 2.9772214399E+00 1.0070218408E+01 + 9.7834833847E+00 5.8727718206E+00 1.0601467284E+01 + 2.3407088291E+00 7.9723005778E+00 1.0036866679E+01 + 8.8339460902E+00 6.6035082064E+00 9.6122815156E+00 + 5.1805082166E-01 1.1158553977E+01 2.2713601903E+00 + 5.9463737880E+00 8.6795678450E-02 2.4869618162E+00 + 6.9616734322E+00 1.1436677902E+01 1.3919628742E+00 + 1.0511450519E+01 1.8285868691E+00 3.1332849664E+00 + 3.2465630002E+00 1.8215136925E+00 3.0106317548E+00 + 7.9672180708E+00 2.4688772105E+00 2.2765835087E+00 + 2.5907693503E-01 6.1650030615E+00 3.5507702475E+00 + 5.7793458710E+00 7.4310893209E+00 3.4553194065E+00 + 9.7533462070E+00 5.8421077111E+00 4.9720136866E+00 + 1.0474133903E+01 1.1790994080E+01 6.6401889344E+00 + 3.7958127573E+00 1.0676027233E+01 6.6065511201E+00 + 8.3357289427E+00 9.9917531418E+00 8.6551186680E+00 + 2.9418759988E+00 2.4021018633E+00 7.2588488233E+00 + 3.2669601186E+00 2.8460074257E+00 6.9542780990E+00 + 9.2660309363E+00 2.9808997739E+00 7.0367733050E+00 + 1.1978863174E+01 5.8093590124E+00 7.1080084215E+00 + 5.9189517601E+00 7.6902162389E+00 5.2756751334E+00 + 6.8512883625E+00 7.0973112365E+00 6.5751190338E+00 + 1.6422679400E-01 2.4759169582E-01 4.8942876238E-01 + 3.7653055779E+00 1.1982344273E+01 2.4747623781E-01 + 8.1157325540E+00 1.1715906486E+01 1.1715784103E+01 + 1.1672477500E+01 4.1870955107E+00 2.2316938992E-01 + 3.8447186802E+00 3.8293968356E+00 5.5348263098E-01 + 7.5176897083E+00 4.1345869172E+00 1.6091181776E-01 + 2.3371206417E-01 8.3171995289E+00 5.3855504558E-01 + 3.1062756475E+00 7.9152330880E+00 4.5362080225E-01 + 8.1659545772E+00 7.6367217083E+00 1.1893894562E+01 + 1.1990448398E+01 1.1727981854E+01 4.8313107955E+00 + 4.3468222071E+00 1.1943635288E+01 4.5410690680E+00 + 7.5997530470E+00 1.4897751128E-01 4.7381458859E+00 + 1.1804552908E+01 3.9442923876E+00 4.4744301164E+00 + 3.8283010425E+00 3.6594559610E+00 3.5445499379E+00 + 8.1709736168E+00 4.5030044289E+00 4.8732218797E+00 + 3.3449908494E-01 8.0586608967E+00 4.5792630214E+00 + 4.1365742569E+00 8.5487021806E+00 4.2930465306E+00 + 7.7340348189E+00 8.1141260377E+00 4.3827981201E+00 + 1.1943097017E+01 1.1889331834E+01 9.2674339968E+00 + 4.6637314831E+00 3.5361936856E-01 7.6838746471E+00 + 8.7016734766E+00 1.2721078370E-01 7.8819335603E+00 + 1.1841286527E+01 3.7630919683E+00 8.4552382359E+00 + 3.8925785346E+00 4.2187395821E+00 8.0761794762E+00 + 7.6196791252E+00 4.0404347462E+00 8.7630735958E+00 + 3.3905176836E-01 7.1494163940E+00 8.3157775385E+00 + 4.3182131937E+00 7.8461644704E+00 8.3172777829E+00 + 7.8671859918E+00 8.0817624212E+00 8.2615877545E+00 +:V: + -3.4116095380E-03 -2.8955440334E-03 6.7167565120E-03 + 3.0112137532E-04 1.2767546756E-02 -8.1485563413E-04 + 1.0974748815E-02 -5.6252234189E-05 -1.0121438760E-02 + -8.2228918022E-03 -1.9534870828E-03 -8.4935965328E-03 + 3.4499567337E-03 5.1415650414E-03 -1.1107528613E-03 + -1.0849377817E-02 -2.3075545730E-03 -1.7242563428E-03 + -5.6976042301E-03 -1.0224275117E-02 -2.5493935424E-03 + 5.8220101148E-03 -3.1596027226E-04 -2.8399509525E-03 + 1.0516145173E-02 6.1816847928E-03 -9.9143165192E-03 + -1.0536902955E-02 -2.0539337424E-03 -1.1201822908E-02 + -1.5629241420E-03 -5.3390861832E-04 -7.5126388932E-03 + 4.8252423593E-03 4.4204274300E-03 -9.9398360735E-03 + 1.4901762568E-02 -1.5998467465E-03 2.8146160290E-03 + 1.1330533622E-02 -3.4231617523E-03 -1.2292652965E-04 + -1.2184380722E-02 1.3585447582E-02 -1.4062250220E-02 + -1.3617243789E-03 -1.2683996022E-02 -8.0525799969E-03 + -9.1568453082E-03 1.0541443583E-02 -2.4973987830E-03 + -4.6426753867E-03 -3.5297331419E-03 -8.6094515582E-03 + 8.0823614221E-03 -8.8380016978E-03 -4.1807415310E-03 + 8.4253732519E-03 1.5328453176E-03 -9.4071927428E-03 + -1.5558355542E-02 -7.4132289415E-04 -9.2878895700E-03 + 1.1382368278E-02 -4.4282701986E-03 -7.6536022855E-03 + -1.5446783382E-03 1.1247045312E-03 -9.7429439897E-03 + 3.2683357197E-03 -2.3139613378E-03 -2.3843531110E-03 + -1.7017557673E-03 -4.9849285880E-04 7.8140198665E-04 + -2.3033501022E-03 -1.7120853792E-03 2.0916738532E-03 + -7.2487404223E-03 9.4325489236E-04 -4.3920296673E-03 + 1.0801866671E-02 -1.3676920487E-03 1.3302189421E-02 + -1.3811568304E-02 -3.0135876587E-03 4.2229387964E-03 + 1.5302556772E-02 -5.7638984869E-03 -1.4122012970E-02 + 1.0490353253E-02 8.2975959839E-04 -1.3943168047E-02 + -5.6539551883E-03 1.9677947069E-03 -5.9119019992E-03 + 3.6559223969E-04 -3.5646804384E-04 -5.7775605974E-03 + -1.1898622291E-02 -1.4855234884E-03 -1.4884435501E-03 + -8.6546027038E-03 6.8724370533E-03 -9.5729655153E-03 + 5.3372854780E-03 -5.8704266697E-04 -1.1710550042E-02 + 3.2198233620E-03 1.1616671333E-03 -6.4898129848E-03 + 1.3398275690E-02 6.0646113095E-03 -8.9023701942E-03 + -7.0149953562E-03 5.1350055023E-03 -7.2217188503E-03 + -7.3799919806E-03 -4.4815078061E-03 7.8150466280E-04 + -6.5038226983E-03 -1.3970579508E-02 -5.0067098321E-03 + 2.3899390801E-04 1.9043447113E-03 -4.6180764621E-03 + 3.1865457204E-04 -9.6605162474E-04 9.3466582286E-04 + 1.2187910342E-02 2.3347009571E-03 -1.5521669468E-03 + 1.1443302837E-02 -2.1639784771E-03 1.0301264846E-02 + -6.6761595462E-03 8.1715864253E-03 -2.0716900898E-03 + -4.1042894383E-03 -3.7761476075E-03 -4.1952567009E-03 + 1.5634662767E-03 -9.3619412316E-03 8.2619341641E-03 + 1.1227517807E-02 -4.7220366643E-03 3.3766660725E-03 + -1.6894591403E-03 -1.3662188274E-03 -5.4133733939E-03 + 6.7704583654E-03 1.9617297517E-03 5.1136968486E-04 + -1.9327426458E-03 -6.7448303955E-03 -3.3869411200E-03 + 1.2320149714E-02 2.3981674913E-03 -6.8015558545E-03 + -6.1179583966E-03 1.9606244162E-03 -5.2577638436E-03 + 1.1864064827E-03 1.0846242068E-03 1.2979503170E-03 + -7.5818144005E-04 -9.6521056274E-04 2.4535235860E-04 + -2.6557677224E-04 -9.6127413458E-04 -1.4903429414E-03 + -2.2696526120E-03 2.7616297432E-03 1.5009371648E-03 + -9.2264831410E-04 -7.3921058810E-04 1.8202246019E-03 + -2.3997708014E-03 5.0297266091E-04 1.5655520615E-04 + 8.6443881138E-04 7.7411129413E-04 1.3650266850E-03 + -4.6999517376E-03 -9.0554862479E-04 2.0681181231E-03 + -7.7003654001E-04 -2.4676376545E-03 -8.3741811788E-05 + 2.1303868839E-05 -1.2304412279E-03 3.3071200495E-03 + 1.3680089844E-03 9.9609152850E-05 2.2476568137E-03 + -2.2790915071E-03 2.7323141967E-05 2.9806856591E-03 + -1.2569780741E-03 -7.5221018451E-04 1.4123548544E-03 + -5.9214532321E-04 -2.3979269404E-04 -2.7943008870E-03 + 6.4087048073E-04 2.0790300699E-03 3.0353990464E-03 + 1.7768626880E-03 4.0665951595E-04 2.5328246931E-03 + -5.7391543232E-05 3.4084693487E-03 -8.1005669363E-04 + -1.4574955346E-03 6.3426826814E-04 7.2423698368E-04 + -1.4667736947E-04 -9.8328797217E-04 5.7371968422E-03 + 3.3258671178E-03 2.4492473148E-03 -2.1671749974E-03 + 4.4465238610E-03 1.2230815782E-03 -1.1479433680E-03 + -4.9645438959E-04 -1.8547642711E-03 5.6781274735E-04 + -1.2279917760E-04 2.0904993967E-03 -4.7291080158E-04 + -2.0457051683E-03 4.6048101829E-04 2.7553576451E-03 + 1.7039091390E-03 -3.6697763811E-03 9.7733232522E-04 + 1.6167173535E-03 -7.1550339345E-04 5.1024514218E-04 + -2.9320620366E-04 4.0773315560E-04 9.1085789733E-04 +:F: + -2.1814777854E-02 -1.3928930027E-01 3.9649981096E-02 + -1.6742713326E-02 -1.7956296153E-01 -1.8589586303E-01 + -1.3815062348E-01 2.6711001394E-01 7.6692525761E-02 + -3.4981722608E-01 3.7209420631E-01 2.8528353628E-01 + -1.1049853146E-01 2.2184736512E-01 3.3279026430E-02 + 9.9842431166E-02 -2.7658736868E-02 -2.3813671339E-02 + 5.8892946151E-01 -9.3672273931E-02 -2.4058271911E-01 + -4.7387281022E-02 -5.6232121842E-02 -7.7604544592E-02 + -1.5429055681E-02 2.0857214718E-02 -9.7102958028E-02 + -1.0588852383E-02 1.1607050266E-01 8.0621142108E-02 + 4.0690575598E-02 7.7069618860E-02 5.5419504608E-02 + 4.0193778582E-02 -5.1585323974E-02 -3.1324515196E-02 + -7.4246165688E-02 6.6430647125E-02 -1.6877986354E-02 + 7.0381273285E-02 -2.9902397792E-02 3.7050131852E-02 + -5.9698837722E-02 3.9644331180E-02 -1.0826454514E-01 + -2.6174723007E-03 4.4908421175E-02 7.4084732075E-02 + 6.6928867780E-02 6.9173239626E-02 5.3950441853E-02 + -1.1961123057E-01 1.0471157414E-01 1.1059127833E-01 + 8.4797016344E-03 -7.5519058758E-02 -2.1359501734E-02 + -7.3106920175E-02 -1.2649152025E-01 4.6371405893E-02 + -1.8484985940E-01 4.3321697998E-02 1.2929060273E-01 + 5.3803725337E-02 6.6445185275E-02 -1.8567603499E-02 + -9.0706367237E-02 -4.2539171354E-02 6.5846681038E-03 + 1.0525565596E-01 1.7393500758E-01 3.4058979750E-01 + 3.7337906653E-03 7.5899910080E-02 -7.4151767656E-02 + -1.0233172530E-01 5.4756096513E-02 5.6451300774E-01 + 5.9246853887E-02 3.7736852327E-02 2.8802816579E-02 + 2.7698388967E-02 -8.5830415806E-02 2.2903546318E-01 + 1.5010931842E-01 4.0201552297E-02 -1.6338531267E-01 + -9.9080482688E-02 -1.5795192893E-01 -4.3708684222E-02 + 1.5160377263E-02 -2.0042779340E-02 1.4287375419E-01 + -1.1183969938E-01 -1.3814896962E-01 1.5876215146E-01 + 5.4933553319E-02 -1.5641489720E-01 1.2383267876E-01 + 4.6027455551E-02 -9.2462933508E-02 1.1287191983E-01 + 1.3054614679E-01 3.2353531488E-03 6.0740567757E-02 + -8.4844306747E-02 1.3475241378E-02 -5.8649854976E-02 + -1.1144496527E-02 -7.8829693249E-02 6.8584017942E-02 + -6.3983368197E-02 6.7577429648E-02 1.4072188062E-01 + -2.5118675568E-02 -1.0969822660E-01 8.2693010204E-03 + 5.4421843422E-02 2.2219373555E-03 -2.3359400526E-02 + -5.0829083884E-02 -1.7547007061E-01 2.9331461949E-02 + -3.0115661179E-02 1.5438493204E-01 -5.1415228154E-03 + -5.6967847451E-03 -1.7400424370E-02 4.5648695250E-02 + 6.1849233085E-02 -1.1727281380E-01 -2.3623028679E-01 + 6.2700418041E-02 1.6357769089E-02 9.8902625780E-02 + 2.7038904529E-01 -2.6856094226E-02 7.5885373238E-02 + -1.4635856428E-01 -3.2976502171E-02 -2.9544364372E-02 + 4.5766084253E-02 8.7227001811E-02 6.7653517461E-02 + -1.6379340433E-01 -2.6944104008E-01 1.7264933725E-01 + 7.0685094500E-02 1.8915169730E-02 -1.8011740116E-01 + -3.5982203328E-02 1.0182186446E-02 1.3292672846E-01 + -1.1363901039E-01 -1.2805162643E-01 -1.8985656094E-01 + -6.4064418618E-02 -1.4784410626E-01 1.6060691199E-01 + 1.1507296329E-01 -1.0229532466E-01 2.5934975493E-02 + 1.5686376601E-01 -1.1578409583E-01 4.1423285546E-02 + 1.2023419667E-01 -2.3941906171E-01 -1.1322466838E-01 + -3.9414809620E-02 3.1145257978E-02 9.9974332633E-02 + -2.1738740600E-02 2.1313113828E-01 -3.9143720085E-03 + -1.2365002657E-02 2.7133760835E-01 1.1226860834E-01 + 1.2897223500E-01 -1.8687689517E-01 9.1602512696E-02 + -1.3605087121E-01 -1.5961107416E-01 -1.7397563167E-01 + 1.1324429765E-01 -1.0225768347E-02 -1.8858019344E-01 + -6.9041074107E-01 -3.8709150797E-02 4.3117721632E-01 + 6.6873878177E-02 3.1399623411E-02 -1.0068303965E-01 + -3.9386559735E-02 7.2009540126E-02 -1.9859894898E-01 + 1.5572502467E-01 4.3473888635E-02 -3.7760465539E-01 + 8.4970493566E-02 -4.0687020196E-02 -1.1170144278E-01 + 1.3619600840E-01 2.1344324805E-01 1.5443078878E-01 + -1.5368991525E-01 -2.9726034031E-01 -4.2548445250E-01 + -1.1408578748E-01 -3.1705049786E-02 2.9163982305E-02 + -1.9588597342E-01 9.6942399015E-02 -5.8029757577E-01 + 1.7332899720E-01 8.2525436711E-04 -1.0231792631E-01 + 3.7286306273E-01 -7.9532481827E-02 -2.7055382968E-01 + -2.5701715863E-01 9.8079869076E-02 2.2235530201E-01 + -1.3714065251E-01 2.6851821078E-02 -2.5746142966E-02 + 3.1963799139E-01 -3.3896453683E-01 -3.7733793026E-01 + 1.7814845855E-01 2.8300177648E-01 -8.1356430301E-02 + 4.0695259792E-02 1.1618848269E-01 -2.5713107195E-01 + -7.8693187384E-03 3.9104386749E-01 1.2043745712E-01 + -1.2213060810E-01 1.0302511099E-01 7.0295357711E-02 + 6.0674231138E-02 -3.9473155220E-02 2.2912572161E-02 +:STRIO: + -2.8402544314E+02 4.5881680495E+00 9.4216209338E+00 + 4.5881680495E+00 -1.3472383073E+02 2.3546576252E+01 + 9.4216209338E+00 2.3546576252E+01 -2.3144231166E+02 +:STRESS: + -2.2379156899E+02 -9.6689648955E+00 1.1904830371E+01 + -9.6689648955E+00 -2.7165393139E+02 -4.0588649952E+00 + 1.1904830371E+01 -4.0588649952E+00 -2.4498096375E+02 +:PRESIO: 2.1673052851E+02 +:PRES: 2.4680882137E+02 +:PRESIG: 2.1943966011E+02 +:MIND: +H - H: 6.2888405876E-01 +O - O: 2.9017946836E+00 +H - O: 1.1754055758E+00 +:MDSTEP: 45 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49921.3499062274 +:TEN: -2.4720879765E+01 +:KEN: 2.3420964170E-01 +:KENIG: 2.3713726222E-01 +:FEN: -2.4955089406E+01 +:UEN: -2.4717457489E+01 +:TSEN: -2.3763191767E-01 +:TENX: -2.4694045789E+01 +:R: + 1.1535594086E+01 2.3683005462E+00 4.0909751043E-01 + 3.9690658937E+00 2.2630542627E+00 1.1971283692E+01 + 1.0021940846E+01 4.9162047036E-01 9.4620111906E+00 + 1.0792894786E+01 4.4937131293E+00 9.1007744646E+00 + 4.7709393164E+00 6.3609945932E+00 1.0817668124E+01 + 6.4288578718E+00 5.5806116238E+00 1.0805308894E+01 + 9.1508164089E+00 7.5913054528E+00 1.1276625748E+01 + 4.4818677622E+00 9.4203594019E+00 1.1549160839E+01 + 9.5549722846E+00 9.0188810875E+00 1.0494600372E+01 + 1.0161294854E+01 8.8460200308E-01 7.0882313791E-01 + 3.7317412486E+00 1.2730576485E+00 1.6274881443E+00 + 8.4188981711E+00 1.1094905189E+00 2.9021545392E+00 + 2.2380368420E+00 4.9594333076E+00 3.9204844956E+00 + 6.2729310550E+00 5.7273659082E+00 2.7173170933E+00 + 5.3548678816E+00 7.3359778848E+00 1.3401562143E+00 + 1.1819203378E+01 6.9830182918E+00 1.9550691974E+00 + 2.3557980780E+00 1.1259544079E+01 2.7129894899E+00 + 7.2651731205E+00 8.9904344359E+00 1.4354324264E+00 + 1.2878722312E+00 1.1648715352E+01 6.9661352424E+00 + 5.7109855940E+00 2.1017466132E+00 5.3759079878E+00 + 6.4641606314E+00 3.2793691551E-01 6.2038308014E+00 + 1.9089446346E+00 4.4862524949E+00 5.7716182604E+00 + 3.9367151731E+00 5.5300244444E+00 5.3828092013E+00 + 8.1117199163E+00 5.1196214959E+00 6.3833640378E+00 + 1.1432898435E+01 9.6742371070E+00 7.1509112416E+00 + 4.0285249695E+00 8.4448487516E+00 5.7813033231E+00 + 6.6566895369E+00 9.3040389533E+00 6.5557339241E+00 + 1.4758252093E+00 9.6219833466E+00 1.2693218639E+00 + 1.9449578781E+00 1.0270201665E+01 3.0785542895E-01 + 1.0139569957E+01 1.1009271498E+01 9.8025398710E+00 + 1.0312627512E+00 3.5402590648E+00 1.0151039617E+01 + 3.0667082081E+00 3.2244523649E+00 9.5195610658E+00 + 8.1268435055E+00 2.9753842323E+00 1.0046630207E+01 + 9.7344181035E+00 5.8664175139E+00 1.0595578837E+01 + 2.3052465495E+00 8.0007092373E+00 9.9974466851E+00 + 8.8558055515E+00 6.6011135500E+00 9.5637498232E+00 + 5.3133116920E-01 1.1163171219E+01 2.2446999312E+00 + 6.0015947645E+00 1.1201566519E-01 2.4504992938E+00 + 6.9326246998E+00 1.1457643569E+01 1.3621375455E+00 + 1.0481078531E+01 1.8100716992E+00 3.1364602534E+00 + 3.2195669049E+00 1.7633702664E+00 2.9900092264E+00 + 7.9681356448E+00 2.4771064700E+00 2.2574868144E+00 + 2.6038055182E-01 6.1609702429E+00 3.5547391099E+00 + 5.8298577560E+00 7.4404647807E+00 3.4483550630E+00 + 9.8007828978E+00 5.8332028970E+00 5.0148150376E+00 + 1.0447173256E+01 1.1824701583E+01 6.6318040658E+00 + 3.7785106573E+00 1.0660345118E+01 6.5891449780E+00 + 8.3422966679E+00 9.9532668779E+00 8.6894195189E+00 + 2.9878937586E+00 2.3819603724E+00 7.2732051298E+00 + 3.2601427590E+00 2.8404053967E+00 6.9314874852E+00 + 9.2939268766E+00 2.9890305451E+00 7.0391959915E+00 + 1.1970611395E+01 5.7811871863E+00 7.0935696016E+00 + 5.9697170696E+00 7.6997828254E+00 5.2479407489E+00 + 6.8262730400E+00 7.1051756432E+00 6.5534510906E+00 + 1.6917571593E-01 2.5204010352E-01 4.9480482720E-01 + 3.7622075360E+00 1.1978285279E+01 2.4845700891E-01 + 8.1146234790E+00 1.1711943037E+01 1.1709654384E+01 + 1.1663091532E+01 4.1985707089E+00 2.2937103682E-01 + 3.8409021079E+00 3.8264214671E+00 5.6103781186E-01 + 7.5078101717E+00 4.1366107530E+00 1.6158564004E-01 + 2.3724459237E-01 8.3203518651E+00 5.4414519803E-01 + 3.0868857427E+00 7.9114878090E+00 4.6211228094E-01 + 8.1625700193E+00 7.6265125726E+00 1.1893674827E+01 + 1.1990556034E+01 1.1722906116E+01 4.8449483452E+00 + 4.3524641196E+00 1.1944068033E+01 4.5502995752E+00 + 7.5903800700E+00 1.4910316538E-01 4.7503532686E+00 + 1.1799383200E+01 3.9411718717E+00 4.4802341046E+00 + 3.8258938407E+00 3.6585275305E+00 3.5330474202E+00 + 8.1735770551E+00 4.5115091586E+00 4.8856413427E+00 + 3.4180874465E-01 8.0603321737E+00 4.5897387532E+00 + 4.1362796841E+00 8.5628164732E+00 4.2895288486E+00 + 7.7280623389E+00 8.1167474654E+00 4.3857611322E+00 + 1.1942600107E+01 1.1885244981E+01 9.2910643425E+00 + 4.6774007004E+00 3.6376990009E-01 7.6749837009E+00 + 8.7200090600E+00 1.3227317541E-01 7.8771820098E+00 + 1.1839328529E+01 3.7553276252E+00 8.4574742246E+00 + 3.8921232516E+00 4.2274617301E+00 8.0742012805E+00 + 7.6112369394E+00 4.0423717803E+00 8.7743850844E+00 + 3.4609106125E-01 7.1343652031E+00 8.3198517646E+00 + 4.3248586773E+00 7.8432377580E+00 8.3194070261E+00 + 7.8659920617E+00 8.0834358591E+00 8.2653586920E+00 +:V: + -3.4340803285E-03 -3.0384529393E-03 6.7597125757E-03 + 2.8173926551E-04 1.2522498017E-02 -1.0266321330E-03 + 1.0797472115E-02 2.4849823637E-04 -1.0021135445E-02 + -8.6122933760E-03 -1.5345591225E-03 -8.1728090751E-03 + 3.3143077768E-03 5.3915100740E-03 -1.0736326042E-03 + -1.0711958933E-02 -2.3388831971E-03 -1.7464687884E-03 + -5.0304648176E-03 -1.0315605956E-02 -2.8288907605E-03 + 5.7556507204E-03 -3.8267649845E-04 -2.9155540364E-03 + 1.0474242771E-02 6.1736035195E-03 -9.9968568849E-03 + -1.0527086154E-02 -1.9233499275E-03 -1.1102576246E-02 + -1.5107326648E-03 -4.4216548695E-04 -7.4444834261E-03 + 4.8596775475E-03 4.3440082574E-03 -9.9514234328E-03 + 1.4793069443E-02 -1.5187588776E-03 2.7898484662E-03 + 1.1396564175E-02 -3.4444083289E-03 -8.5215774500E-05 + -1.2229357241E-02 1.3603736068E-02 -1.4153472194E-02 + -1.3615894941E-03 -1.2613068675E-02 -7.9690257793E-03 + -9.0672741312E-03 1.0608431022E-02 -2.4296635741E-03 + -4.7741939399E-03 -3.4026048025E-03 -8.4692588749E-03 + 8.0831251775E-03 -8.9116066991E-03 -4.2008798928E-03 + 8.3333086183E-03 1.3903010342E-03 -9.3438696857E-03 + -1.5746294333E-02 -6.9470340530E-04 -9.1384312479E-03 + 1.1427264071E-02 -4.3535253317E-03 -7.6664108004E-03 + -1.6420499573E-03 1.0743629562E-03 -9.7230323253E-03 + 3.3829811737E-03 -2.1103414775E-03 -1.9903809427E-03 + -1.6966027966E-03 -4.1003620966E-04 6.9574297001E-04 + -2.4105606085E-03 -1.6533915875E-03 2.7126021026E-03 + -7.1764697731E-03 9.8440743507E-04 -4.3508859648E-03 + 1.0817353065E-02 -1.4830054532E-03 1.3538515247E-02 + -1.3631184561E-02 -2.9596118350E-03 4.0231233724E-03 + 1.5163266056E-02 -5.9361973579E-03 -1.4155688135E-02 + 1.0495857424E-02 8.1014186557E-04 -1.3765679574E-02 + -5.7707200017E-03 1.8099894841E-03 -5.7302439766E-03 + 4.3227303959E-04 -5.3621512260E-04 -5.6263107600E-03 + -1.1840391907E-02 -1.5959733163E-03 -1.3576387523E-03 + -8.5008895678E-03 6.8669925795E-03 -9.4944225875E-03 + 5.2382242054E-03 -5.6642584255E-04 -1.1754110769E-02 + 3.1938068195E-03 1.0701280657E-03 -6.4010535485E-03 + 1.3307166453E-02 6.1387293412E-03 -8.7266876021E-03 + -7.0314013367E-03 5.0025041014E-03 -7.2134183336E-03 + -7.3055690908E-03 -4.4704831316E-03 7.5548534446E-04 + -6.5470448515E-03 -1.4139335174E-02 -4.9600681748E-03 + 2.0112402714E-04 2.0799975653E-03 -4.6213277813E-03 + 3.0845581364E-04 -9.8248280107E-04 9.8638649872E-04 + 1.2229102422E-02 2.1995623626E-03 -1.8238338021E-03 + 1.1504359654E-02 -2.1500672652E-03 1.0397897416E-02 + -6.3619441336E-03 8.1359750087E-03 -1.9929310989E-03 + -4.2631600664E-03 -3.8019758345E-03 -4.2224991301E-03 + 1.6138584885E-03 -9.2416173296E-03 8.3273051116E-03 + 1.1039814436E-02 -5.0243992663E-03 3.5719408744E-03 + -1.6166497638E-03 -1.3361753791E-03 -5.6124276930E-03 + 6.7224416116E-03 1.9700017015E-03 6.6031678217E-04 + -2.0610199563E-03 -6.8759724625E-03 -3.5930111937E-03 + 1.2210583542E-02 2.2325570265E-03 -6.6141479969E-03 + -5.9816337804E-03 1.8409808034E-03 -5.2140559542E-03 + 1.2062602406E-03 1.0677318903E-03 1.3028798441E-03 + -7.4050148660E-04 -9.9738411439E-04 2.2887002454E-04 + -2.7193243924E-04 -9.5596616260E-04 -1.4737962225E-03 + -2.2694481160E-03 2.7869370379E-03 1.4981205057E-03 + -9.2376642458E-04 -6.9759276640E-04 1.8359668390E-03 + -2.3792948381E-03 4.7648300182E-04 1.6883377430E-04 + 8.4506282932E-04 7.5142450729E-04 1.3402730137E-03 + -4.6788192394E-03 -9.0545512118E-04 2.0381732068E-03 + -8.6530641327E-04 -2.4684187134E-03 -2.4072033787E-05 + 3.0928002482E-05 -1.2248372009E-03 3.2890951212E-03 + 1.3614479973E-03 1.0969162276E-04 2.2169921036E-03 + -2.2532944005E-03 3.4270054605E-05 2.9229027178E-03 + -1.2430984130E-03 -7.5700398978E-04 1.3955504568E-03 + -5.7220208284E-04 -2.1119078708E-04 -2.7702309296E-03 + 6.1826534190E-04 2.0348052728E-03 2.9704269918E-03 + 1.7583219388E-03 4.0181571110E-04 2.5349869079E-03 + -8.2839032984E-05 3.4177474743E-03 -8.9019723218E-04 + -1.4276195022E-03 6.3475598137E-04 7.0758681123E-04 + -8.9232874195E-05 -9.9255862395E-04 5.6924085571E-03 + 3.2849954705E-03 2.4596720723E-03 -2.1330007989E-03 + 4.4211807309E-03 1.2241848966E-03 -1.1497210216E-03 + -4.5041834950E-04 -1.9010821020E-03 5.1492049414E-04 + -9.8142248272E-05 2.1270473467E-03 -4.8463481323E-04 + -2.0377902385E-03 4.7689001767E-04 2.7152977949E-03 + 1.7012317347E-03 -3.6112020003E-03 9.9266714158E-04 + 1.5973788384E-03 -6.9995253978E-04 5.2000026601E-04 + -2.8523253467E-04 4.0132304370E-04 9.1155670247E-04 +:F: + -2.4661932199E-02 -1.2027022372E-01 4.9570331841E-02 + -1.7130913556E-02 -2.3153542821E-01 -1.9208533557E-01 + -1.5592180954E-01 2.7445791129E-01 8.2199166082E-02 + -3.5807478950E-01 3.6878249428E-01 2.6862425270E-01 + -1.2399966488E-01 2.3226556076E-01 3.0571939285E-02 + 1.2362531959E-01 -3.2447007173E-02 -1.8971083814E-02 + 5.8595494949E-01 -8.8251279698E-02 -2.6109116182E-01 + -5.9408306251E-02 -6.2957313112E-02 -6.2216404900E-02 + -3.8902304303E-02 -2.3377841673E-02 -6.8602213331E-02 + 7.8502091866E-03 1.1209931644E-01 7.4322529199E-02 + 4.9082275644E-02 8.4975395338E-02 5.1329456246E-02 + 3.0257278848E-02 -7.5776177197E-02 -8.3148317727E-03 + -9.0399395086E-02 7.4633069637E-02 -2.1752412186E-02 + 6.8691993660E-02 -1.4420478126E-02 2.9742963215E-02 + -4.3588013077E-02 1.8890411443E-02 -8.0818597390E-02 + 2.4832466520E-04 5.6859702561E-02 5.9000123870E-02 + 7.4735135558E-02 7.0089034898E-02 6.1660121922E-02 + -1.2304991403E-01 1.1448889325E-01 1.2209815818E-01 + 8.3626438227E-03 -7.2241950355E-02 -2.2445019013E-02 + -7.4390463865E-02 -1.2393565661E-01 4.8158502239E-02 + -1.7900798466E-01 3.8121365511E-02 1.1856814718E-01 + 4.7803081544E-02 5.7925312071E-02 -1.8862130020E-02 + -8.5325264838E-02 -4.4785164903E-02 1.0140833047E-02 + 1.0478149932E-01 1.8355382408E-01 3.5510399170E-01 + 2.1649499514E-03 8.0371431197E-02 -7.6604930206E-02 + -9.2641461713E-02 4.6288454583E-02 5.4315713451E-01 + 5.5322193694E-02 3.7216487075E-02 3.5913057114E-02 + 2.0522805011E-02 -1.2175258064E-01 2.1650489708E-01 + 1.4405069939E-01 4.9963574224E-02 -1.8368399428E-01 + -1.1918259014E-01 -1.5934191293E-01 -4.3202951895E-02 + 1.4721190650E-02 -1.3236847142E-02 1.4588796499E-01 + -1.0653504532E-01 -1.3857030264E-01 1.5279761574E-01 + 6.4288002334E-02 -1.6375771218E-01 1.3393574324E-01 + 3.4677256629E-02 -1.0670109770E-01 1.1677409331E-01 + 1.2608858003E-01 2.5416969043E-04 6.0524148103E-02 + -8.1005582418E-02 2.2045226498E-02 -4.1212709113E-02 + -2.8929560846E-02 -8.1649901259E-02 7.6746872747E-02 + -7.2288383004E-02 7.5781983231E-02 1.5448754559E-01 + -1.7481844788E-02 -1.1597703011E-01 -7.3515602701E-03 + 6.3721221060E-02 8.7877399887E-03 -2.1391111129E-02 + -3.8456231856E-02 -1.5124893439E-01 4.3979044934E-02 + -3.6737899399E-02 1.6147598063E-01 -9.4851719528E-03 + -1.1820393921E-02 -1.3655843593E-02 4.8072411859E-02 + 3.4717767116E-02 -1.1845493744E-01 -2.4961502949E-01 + 6.7748384722E-02 4.2226582533E-03 9.2591939776E-02 + 2.7531931439E-01 -2.0785304324E-02 6.0134908155E-02 + -1.4388777268E-01 -2.0166260331E-02 -2.6915019635E-02 + 4.6798462446E-02 1.0870518863E-01 6.4368279319E-02 + -1.4832753831E-01 -2.7703720908E-01 1.8090919945E-01 + 5.5492411750E-02 3.1867751017E-02 -1.8406104755E-01 + -3.6393328584E-02 8.2791427690E-03 1.3279753235E-01 + -1.1806911982E-01 -1.1796780834E-01 -1.8290961011E-01 + -1.0707898584E-01 -1.4192397427E-01 1.5946837432E-01 + 1.1551461191E-01 -1.0660771025E-01 4.1679945951E-02 + 1.4151608580E-01 -1.0621876011E-01 4.7932516381E-02 + 1.1785782301E-01 -2.2954285927E-01 -1.1576246253E-01 + -5.4365442730E-02 2.9170524845E-02 1.1097419415E-01 + -9.9160443719E-03 1.8622308895E-01 -1.3012284340E-02 + -1.7463992131E-02 3.0503221544E-01 1.3770507251E-01 + 1.2361428037E-01 -1.7948721468E-01 8.4146520803E-02 + -1.2437096233E-01 -1.4893214658E-01 -1.5475760031E-01 + 1.1360534836E-01 -2.2356821053E-03 -2.0275001952E-01 + -6.6646497266E-01 -9.8742717510E-03 4.1005163175E-01 + 6.9337641296E-02 2.8999796612E-02 -1.0348718266E-01 + -3.2430929893E-02 7.1865165541E-02 -2.0016192005E-01 + 1.7382964201E-01 5.5028401159E-02 -3.9289414743E-01 + 9.1872304516E-02 -3.8446773179E-02 -1.0407227151E-01 + 1.3637926169E-01 1.8674997221E-01 1.4289647148E-01 + -1.5572829214E-01 -2.9552759758E-01 -4.4568785019E-01 + -1.2065672953E-01 -3.0497712754E-02 3.9912667219E-02 + -1.6429155750E-01 8.5933418071E-02 -5.6356960945E-01 + 2.2632176272E-01 1.5713994523E-02 -1.2175077673E-01 + 4.3598823412E-01 -6.6328642410E-02 -2.7451609785E-01 + -2.6945042829E-01 8.6387207318E-02 2.2718241114E-01 + -1.5301767578E-01 7.3406539494E-03 -1.6824022299E-02 + 3.2280910298E-01 -3.4324480143E-01 -3.6082898099E-01 + 1.6812446168E-01 2.6485008519E-01 -9.1377239848E-02 + 3.9925180568E-02 1.2250537890E-01 -2.6655706416E-01 + -4.0020805228E-03 3.8014224564E-01 1.1095558199E-01 + -1.2631318354E-01 1.0565475380E-01 7.5206932880E-02 + 4.7447094344E-02 -4.4828632258E-02 8.1662975152E-04 +:STRIO: + -2.8159788966E+02 5.2476788365E+00 8.0241253784E+00 + 5.2476788365E+00 -1.3474077107E+02 2.4130976737E+01 + 8.0241253784E+00 2.4130976737E+01 -2.2956666572E+02 +:STRESS: + -2.2296582495E+02 -8.3504231006E+00 1.0240987082E+01 + -8.3504231006E+00 -2.6830180237E+02 -3.9837331713E+00 + 1.0240987082E+01 -3.9837331713E+00 -2.4416402997E+02 +:PRESIO: 2.1530177548E+02 +:PRES: 2.4514388576E+02 +:PRESIG: 2.1799304768E+02 +:MIND: +H - H: 6.3329480265E-01 +O - O: 2.8799919968E+00 +H - O: 1.1655985730E+00 +:MDSTEP: 46 +:MDTM: 19.08 +:TWIST: 0 +:TEL: 50000 +:TIO: 49736.82785436 +:TEN: -2.4719328103E+01 +:KEN: 2.3334394308E-01 +:KENIG: 2.3626074237E-01 +:FEN: -2.4952672046E+01 +:UEN: -2.4714557803E+01 +:TSEN: -2.3811424315E-01 +:TENX: -2.4691973903E+01 +:R: + 1.1521349806E+01 2.3554681505E+00 4.3713862201E-01 + 3.9701899424E+00 2.3142483153E+00 1.1966595381E+01 + 1.0066184463E+01 4.9328588000E-01 9.4208031837E+00 + 1.0756482231E+01 4.4882319146E+00 9.0676361792E+00 + 4.7843427745E+00 6.3838086162E+00 1.0813303889E+01 + 6.3848923552E+00 5.5708737043E+00 1.0798049723E+01 + 9.1313983824E+00 7.5484841977E+00 1.1264331329E+01 + 4.5055072392E+00 9.4186319521E+00 1.1536971286E+01 + 9.5981529445E+00 9.0443310743E+00 1.0453141667E+01 + 1.0117823612E+01 8.7691717338E-01 6.6312914797E-01 + 3.7256143488E+00 1.2714287579E+00 1.5968529553E+00 + 8.4390449032E+00 1.1272601196E+00 2.8610238512E+00 + 2.2989395832E+00 4.9533327206E+00 3.9319592918E+00 + 6.3201724411E+00 5.7131027992E+00 2.7170342779E+00 + 5.3042444902E+00 7.3922216272E+00 1.2814972605E+00 + 1.1813578955E+01 6.9310435078E+00 1.9222848721E+00 + 2.3185132914E+00 1.1303532780E+01 2.7030955770E+00 + 7.2451635593E+00 8.9766440681E+00 1.4007284009E+00 + 1.3212847140E+00 1.1611731563E+01 6.9487283196E+00 + 5.7452390234E+00 2.1072017609E+00 5.3374186710E+00 + 6.3986928682E+00 3.2515568502E-01 6.1663540738E+00 + 1.9562642283E+00 4.4684020286E+00 5.7399028706E+00 + 3.9297329355E+00 5.5343586147E+00 5.3426649994E+00 + 8.1259395767E+00 5.1113304801E+00 6.3759678940E+00 + 1.1425894466E+01 9.6727302331E+00 7.1536071945E+00 + 4.0183508308E+00 8.4381259964E+00 5.7937738519E+00 + 6.6271708595E+00 9.3081923618E+00 6.5378431270E+00 + 1.5205616417E+00 9.6155733676E+00 1.3257561227E+00 + 1.8889799934E+00 1.0258091205E+01 3.2404822912E-01 + 1.0201935061E+01 1.0984376995E+01 9.7439593149E+00 + 1.0746575168E+00 3.5435751147E+00 1.0094510383E+01 + 3.0426202360E+00 3.2316072673E+00 9.4962439171E+00 + 8.1287789458E+00 2.9727878660E+00 1.0023698525E+01 + 9.6855837723E+00 5.8595758749E+00 1.0590241954E+01 + 2.2704211392E+00 8.0290787586E+00 9.9583641855E+00 + 8.8772571667E+00 6.5988248420E+00 9.5150952993E+00 + 5.4445809367E-01 1.1167402090E+01 2.2184345214E+00 + 6.0564010952E+00 1.3755237875E-01 2.4148071662E+00 + 6.9035358747E+00 1.1478039980E+01 1.3323203501E+00 + 1.0451046067E+01 1.7916236867E+00 3.1395315268E+00 + 3.1924302351E+00 1.7046057857E+00 2.9696205488E+00 + 7.9688810195E+00 2.4860752017E+00 2.2383731012E+00 + 2.6162733242E-01 6.1568796239E+00 3.5589259620E+00 + 5.8804594488E+00 7.4492759066E+00 3.4402394477E+00 + 9.8484674125E+00 5.8243303644E+00 5.0579863584E+00 + 1.0421531601E+01 1.1858264556E+01 6.6237108327E+00 + 3.7605637789E+00 1.0644591453E+01 6.5716383376E+00 + 8.3490727679E+00 9.9153409113E+00 8.7239711139E+00 + 3.0331562168E+00 2.3605587501E+00 7.2883826115E+00 + 3.2535932143E+00 2.8349595607E+00 6.9078730053E+00 + 9.3216139299E+00 2.9971882891E+00 7.0422329855E+00 + 1.1961822095E+01 5.7525065835E+00 7.0783004180E+00 + 6.0199122187E+00 7.7086756336E+00 5.2209875411E+00 + 6.8018305714E+00 7.1125329715E+00 6.5320077871E+00 + 1.7420048499E-01 2.5641999636E-01 5.0020133079E-01 + 3.7591829082E+00 1.1974097627E+01 2.4936859803E-01 + 8.1134841419E+00 1.1708002295E+01 1.1703598351E+01 + 1.1653713079E+01 4.2101386716E+00 2.3555626174E-01 + 3.8370807256E+00 3.8236289470E+00 5.6866290909E-01 + 7.4980170451E+00 4.1385266095E+00 1.6230778178E-01 + 2.4069927576E-01 8.3234125131E+00 5.4963679099E-01 + 3.0675898849E+00 7.9077465364E+00 4.7047297814E-01 + 8.1587999861E+00 7.6163121444E+00 1.1893695528E+01 + 1.1990704120E+01 1.1717854564E+01 4.8585059374E+00 + 4.3580790331E+00 1.1944542248E+01 4.5593997676E+00 + 7.5811221900E+00 1.4926086551E-01 4.7623132484E+00 + 1.1794274629E+01 3.9380332706E+00 4.4859689109E+00 + 3.8235699185E+00 3.6577097776E+00 3.5216449077E+00 + 8.1760856045E+00 4.5198287578E+00 4.8977821859E+00 + 3.4903737368E-01 8.0619832193E+00 4.6002229894E+00 + 4.1358893211E+00 8.5769610555E+00 4.2856861354E+00 + 7.7222308687E+00 8.1193743745E+00 4.3886486422E+00 + 1.1942359215E+01 1.1881125087E+01 9.3145003942E+00 + 4.6908927280E+00 3.7395661285E-01 7.6662384106E+00 + 8.7382290132E+00 1.3733268067E-01 7.8724273511E+00 + 1.1837562345E+01 3.7473732994E+00 8.4594957400E+00 + 3.8917670676E+00 4.2363265938E+00 8.0721723824E+00 + 7.6028301158E+00 4.0443778038E+00 8.7855244238E+00 + 3.5311801962E-01 7.1195579840E+00 8.3239851831E+00 + 4.3314207606E+00 7.8403770705E+00 8.3215772880E+00 + 7.8648276109E+00 8.0850806704E+00 8.2691247557E+00 +:V: + -3.4467006885E-03 -3.1057167938E-03 6.7891679505E-03 + 2.9223167348E-04 1.2307338955E-02 -1.2109652931E-03 + 1.0674512527E-02 4.9116457427E-04 -9.9491496002E-03 + -8.9945624124E-03 -1.2040746569E-03 -7.9092138510E-03 + 3.2441393061E-03 5.5118297694E-03 -1.0627814190E-03 + -1.0660665956E-02 -2.3440885136E-03 -1.7646362783E-03 + -4.0485321299E-03 -1.0399800137E-02 -3.3450688224E-03 + 5.7480367507E-03 -4.0407047940E-04 -2.9690697226E-03 + 1.0490407296E-02 6.2084909540E-03 -1.0048606689E-02 + -1.0549615510E-02 -1.8580272474E-03 -1.1042002148E-02 + -1.4778952238E-03 -3.9510740531E-04 -7.3827288589E-03 + 4.8948243436E-03 4.2945062181E-03 -9.9558685402E-03 + 1.4715150037E-02 -1.4423422981E-03 2.7544047661E-03 + 1.1423831974E-02 -3.4627710471E-03 -8.0562740379E-05 + -1.2234274672E-02 1.3593991634E-02 -1.4182171149E-02 + -1.3811432841E-03 -1.2596952154E-02 -7.9249816990E-03 + -9.0117728344E-03 1.0627647587E-02 -2.3713945718E-03 + -4.8486422109E-03 -3.3160294786E-03 -8.3765968905E-03 + 8.1012427333E-03 -8.9486659299E-03 -4.2063319701E-03 + 8.2867314919E-03 1.3668858188E-03 -9.3098301290E-03 + -1.5837774675E-02 -6.7305047388E-04 -9.0178660204E-03 + 1.1436796140E-02 -4.3065645006E-03 -7.6488132842E-03 + -1.6758546585E-03 1.0663242381E-03 -9.6932085031E-03 + 3.4208408064E-03 -1.9571098893E-03 -1.6632184006E-03 + -1.6991397905E-03 -3.7914246958E-04 6.5198617212E-04 + -2.5048462191E-03 -1.6412383752E-03 3.1991058576E-03 + -7.1516213079E-03 1.0514488496E-03 -4.3211131560E-03 + 1.0817114758E-02 -1.5600819178E-03 1.3764148098E-02 + -1.3499408806E-02 -2.8606057722E-03 3.8217559765E-03 + 1.5076776849E-02 -6.1154650306E-03 -1.4130825850E-02 + 1.0523413717E-02 7.9324618446E-04 -1.3649261296E-02 + -5.8365204893E-03 1.7067002256E-03 -5.5926146910E-03 + 4.9502120642E-04 -6.9736069983E-04 -5.4980925824E-03 + -1.1769372274E-02 -1.6972668959E-03 -1.2930318173E-03 + -8.4291909678E-03 6.8689176974E-03 -9.4644470243E-03 + 5.2043380009E-03 -5.7746446361E-04 -1.1811074035E-02 + 3.1599465474E-03 1.0181591726E-03 -6.3146632761E-03 + 1.3239816843E-02 6.1864326395E-03 -8.6250643243E-03 + -7.0442670542E-03 4.9122116752E-03 -7.2053008328E-03 + -7.2641947358E-03 -4.4595557232E-03 7.4319517544E-04 + -6.6059968823E-03 -1.4221162067E-02 -4.9004990651E-03 + 1.7209634390E-04 2.1930930294E-03 -4.6324445340E-03 + 3.0392522870E-04 -1.0007549210E-03 9.9942538714E-04 + 1.2229249872E-02 2.1021250328E-03 -2.0266131323E-03 + 1.1560966233E-02 -2.1161419139E-03 1.0436236688E-02 + -6.1975658632E-03 8.1175315006E-03 -1.9780260232E-03 + -4.3689777152E-03 -3.8270025164E-03 -4.2126304011E-03 + 1.6357463284E-03 -9.1513417964E-03 8.3665252060E-03 + 1.0610359715E-02 -5.8600890428E-03 4.1373018119E-03 + -1.3307576664E-03 -7.5052151759E-04 -6.2794819781E-03 + 6.7076065730E-03 1.9536179823E-03 7.2147304936E-04 + -2.1315793041E-03 -6.9408638084E-03 -3.7369832601E-03 + 1.2115279569E-02 2.1230171892E-03 -6.4810244126E-03 + -5.9249113311E-03 1.7317740491E-03 -5.1572312824E-03 + 1.2138836766E-03 1.0625197722E-03 1.3074140631E-03 + -7.2562325866E-04 -1.0195202644E-03 2.0869013232E-04 + -2.7729292883E-04 -9.5187849592E-04 -1.4684873520E-03 + -2.2680531436E-03 2.8053201740E-03 1.5002282583E-03 + -9.2759186411E-04 -6.5689243439E-04 1.8376054484E-03 + -2.3665555023E-03 4.5921676520E-04 1.8479635009E-04 + 8.1286406781E-04 7.3633664164E-04 1.3220770512E-03 + -4.6533992284E-03 -9.1519164007E-04 2.0225513547E-03 + -9.9615159014E-04 -2.4580570851E-03 6.6553135270E-05 + 3.5337965028E-05 -1.2187468190E-03 3.2783053572E-03 + 1.3469579021E-03 1.1462641741E-04 2.1920972100E-03 + -2.2272197272E-03 3.3702768842E-05 2.8862915462E-03 + -1.2365559525E-03 -7.6644504269E-04 1.3846622047E-03 + -5.5599883375E-04 -1.9741870932E-04 -2.7508039981E-03 + 6.0301826415E-04 2.0009523674E-03 2.9169760079E-03 + 1.7475344630E-03 4.0372904935E-04 2.5381340415E-03 + -1.0341425897E-04 3.4233133976E-03 -9.5583302297E-04 + -1.3906154659E-03 6.4258092920E-04 6.8943029497E-04 + -3.9686857653E-05 -9.9778770729E-04 5.6656831698E-03 + 3.2662920025E-03 2.4626659023E-03 -2.0969885038E-03 + 4.3993356754E-03 1.2272592119E-03 -1.1518490920E-03 + -4.0666873816E-04 -1.9475101550E-03 4.7345834503E-04 + -7.5198318635E-05 2.1614317716E-03 -4.8246147921E-04 + -2.0395856406E-03 4.8751089943E-04 2.6825492887E-03 + 1.7015634285E-03 -3.5716791690E-03 1.0049006510E-03 + 1.5836704148E-03 -6.8985826645E-04 5.2790685381E-04 + -2.7983675224E-04 3.9662185415E-04 9.0909652547E-04 +:F: + -2.3237696206E-03 -3.2495073493E-03 1.1743060059E-02 + 3.6142865169E-02 -1.3398002413E-01 -1.3670189482E-01 + -4.8119565942E-02 1.5690824070E-01 3.2333076101E-02 + -3.3238781770E-01 2.1619817195E-01 1.8871279720E-01 + 3.7725414908E-03 -1.1374924245E-02 -1.2725942622E-02 + -4.6767833316E-02 2.0089346660E-02 -1.5622440250E-02 + 1.1515080985E+00 -7.5022673904E-02 -6.5953262078E-01 + 5.3541520086E-02 2.4447176511E-02 -3.6719664192E-02 + 8.1549788417E-02 9.3560138491E-02 -3.6618413879E-02 + -6.1873515054E-02 1.3710593560E-03 1.8500836982E-02 + 7.2352264254E-03 -1.9768545207E-03 4.8457565873E-02 + 3.8637617222E-02 -6.3722954857E-03 -1.2820487482E-02 + -2.8323581509E-02 5.9081101484E-02 -3.7492673072E-02 + -5.0952547506E-03 -2.2778815477E-02 -2.1591395655E-02 + 1.8583091860E-02 -1.8100074229E-02 1.1011889048E-02 + -3.6792204974E-02 -4.5013617744E-02 8.6308166551E-03 + 1.1785513771E-02 -2.1841840789E-02 3.8607557769E-02 + -1.5540408966E-02 3.4763393308E-02 3.1224699271E-02 + 3.4572684886E-02 -5.4407259078E-03 7.1717875794E-03 + 2.7448600154E-03 8.4194135548E-02 -1.2721294137E-04 + -4.4331671628E-03 -5.8465105945E-04 8.3427494230E-02 + -1.5668550814E-02 1.9696683439E-02 3.9920028944E-02 + 2.3095101296E-02 3.1935778220E-02 2.9897816570E-02 + -3.3032579647E-02 8.5815773896E-02 2.2336967482E-01 + -8.9284967790E-03 -2.6042020192E-02 -1.9234472190E-04 + -7.8040234444E-02 -2.6901065931E-02 3.2460301213E-01 + -2.0732978657E-02 8.3175364631E-02 1.1182263538E-02 + -6.5543295064E-03 -1.7127357965E-02 2.0228704603E-01 + 7.1880305491E-02 1.2195815729E-01 -1.6864189539E-01 + -1.4269953445E-02 -1.6697960698E-01 6.8531327970E-02 + 4.8189653094E-02 -1.5696228858E-02 4.2585420772E-02 + -1.8020483354E-02 -4.2488941838E-02 8.4042387246E-02 + 4.7743399622E-02 -1.2319015862E-01 8.6326076512E-02 + 7.5718354285E-02 -7.5344733619E-02 -3.8224171847E-03 + -1.0043970015E-02 1.2301393890E-02 -1.9911818701E-02 + 2.7784396308E-02 -4.2406144462E-02 -7.5606227773E-02 + -2.6965524244E-02 -9.2359951361E-03 6.8187479832E-02 + -2.9636911517E-02 1.7118065259E-02 1.4410297316E-02 + -1.4725669195E-02 -3.7749191502E-02 1.2173279539E-02 + 5.0310802678E-05 4.6743641692E-03 5.6584884275E-04 + -7.4967589259E-02 -1.2907346085E-02 5.5231412504E-02 + -1.4554876095E-02 4.2176883766E-02 -1.6409304503E-02 + 4.1833324838E-03 -2.0107096772E-02 -2.3599793723E-02 + -1.8185851598E-02 -5.1691530948E-02 -1.1299779337E-01 + 4.8104710354E-02 5.3176649716E-02 -1.0658181324E-02 + 8.1930782078E-03 -1.1505620077E-03 -3.6311262913E-02 + -4.9742441049E-02 -2.9345603783E-02 3.8826573228E-02 + -5.7731042198E-03 3.9351168360E-02 1.6375251743E-02 + -5.9980271195E-01 -1.2140395222E+00 8.2806413505E-01 + 4.5017194363E-01 1.0066209221E+00 -1.0082596009E+00 + 1.8986385858E-02 -3.4759731211E-02 -2.3290341543E-02 + -1.0003814431E-02 -6.4433243856E-03 -7.7600714401E-02 + -4.5959114162E-02 -4.9675648714E-02 6.8192411265E-02 + -2.2719653829E-02 -8.4921240953E-02 5.2317795724E-02 + -2.1201287564E-02 4.3960360740E-02 2.9814683198E-02 + 8.4247350424E-02 -9.3338235369E-02 -1.6655618439E-01 + -2.4144782353E-02 1.8403111930E-02 -5.1642133598E-02 + 5.6142722137E-03 1.0261610884E-01 5.8585550298E-02 + -4.6275678242E-02 2.6187529540E-01 -9.5180851362E-02 + 3.0991541692E-02 -5.9102958249E-02 1.4286911276E-01 + -3.2102118440E-01 -5.6015565934E-02 -8.7821959614E-02 + 1.9562165396E-01 -1.4471555736E-01 3.8668474956E-03 + -1.1889002682E+00 1.2998882646E-01 8.6841146852E-01 + -6.7863822038E-03 4.3990494615E-02 -1.3994988733E-02 + -1.5763520170E-01 -1.0761292305E-03 -1.2767363940E-01 + 1.7026889920E-01 -6.2670595767E-02 -9.2797174375E-02 + -1.2696195369E-02 -1.0276653991E-01 -3.4811584281E-02 + 8.6200587769E-02 5.3415130654E-03 1.0193943025E-01 + -5.2873196247E-02 -1.6063059997E-01 -2.7711028553E-01 + -1.2971208321E-02 6.1741448312E-02 3.1284396968E-02 + -1.2689954586E-01 2.8722173042E-02 -3.7195686463E-01 + 2.8071584025E-01 1.0140415639E-01 -1.2695877404E-01 + 2.6216101335E-01 -1.7943419624E-02 -4.2417541457E-02 + 4.0262883423E-02 -1.8149218865E-02 2.5840690401E-01 + -1.0848971210E-01 4.8975670508E-02 -2.5353849971E-02 + 2.8973589229E-01 -3.3194485005E-01 -2.1875831976E-01 + 1.5457624556E-01 2.4279257983E-01 1.1692100856E-01 + -8.6794720305E-02 3.2394873529E-02 -1.6682628491E-01 + 2.6661820438E-02 1.3935815196E-01 7.2149798539E-02 + -5.0230145144E-02 2.9377555312E-02 4.1850353234E-02 + 2.5672685424E-02 -1.7263561294E-02 -2.5895795995E-02 +:STRIO: + -2.7951643411E+02 6.2710882087E+00 6.9767410915E+00 + 6.2710882087E+00 -1.3508185374E+02 2.4847944600E+01 + 6.9767410915E+00 2.4847944600E+01 -2.2891960764E+02 +:STRESS: + -2.3717930510E+02 2.0763214652E+00 1.8559362622E+01 + 2.0763214652E+00 -2.3767786887E+02 -7.1024347173E-01 + 1.8559362622E+01 -7.1024347173E-01 -2.7028383151E+02 +:PRESIO: 2.1450596516E+02 +:PRES: 2.4838033516E+02 +:PRESIG: 2.1718728973E+02 +:MIND: +H - H: 6.4686641537E-01 +O - O: 2.8583833944E+00 +H - O: 1.1604514490E+00 +:MDSTEP: 47 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49723.5452851682 +:TEN: -2.4719832231E+01 +:KEN: 2.3328162694E-01 +:KENIG: 2.3619764728E-01 +:FEN: -2.4953113858E+01 +:UEN: -2.4714999615E+01 +:TSEN: -2.3811424315E-01 +:TENX: -2.4692923997E+01 +:R: + 1.1507095818E+01 2.3426216267E+00 4.6523221581E-01 + 3.9714821455E+00 2.3648147216E+00 1.1961271099E+01 + 1.0110200647E+01 4.9568155397E-01 9.3797488890E+00 + 1.0718525273E+01 4.4837575093E+00 9.0353789121E+00 + 4.7977627512E+00 6.4065679157E+00 1.0808880756E+01 + 6.3407125576E+00 5.5612300561E+00 1.0790718396E+01 + 9.1173420333E+00 7.5053170488E+00 1.1248967801E+01 + 4.5293941088E+00 9.4170184361E+00 1.1524611755E+01 + 9.6417098534E+00 9.0702145960E+00 1.0411515732E+01 + 1.0074067735E+01 8.6923932346E-01 6.1752483127E-01 + 3.7195216049E+00 1.2697907920E+00 1.5664457143E+00 + 8.4593699232E+00 1.1449986759E+00 2.8198366836E+00 + 2.3597057443E+00 4.9475076253E+00 3.9432586707E+00 + 6.3673864355E+00 5.6987347661E+00 2.7166509784E+00 + 5.2537115383E+00 7.4483767414E+00 1.2228941278E+00 + 1.1807783706E+01 6.8788632314E+00 1.8895432720E+00 + 2.2812862649E+00 1.1347416388E+01 2.6933821482E+00 + 7.2250832149E+00 8.9630165933E+00 1.3661724225E+00 + 1.3548555312E+00 1.1574725324E+01 6.9313561344E+00 + 5.7795025661E+00 2.1130484006E+00 5.2989317552E+00 + 6.3332095603E+00 3.2237194933E-01 6.1292686082E+00 + 2.0035072064E+00 4.4506446368E+00 5.7083757713E+00 + 3.9228587465E+00 5.5388411061E+00 5.3026630910E+00 + 8.1400043677E+00 5.1034395738E+00 6.3696120913E+00 + 1.1418849480E+01 9.6711022530E+00 7.1563020424E+00 + 4.0078142130E+00 8.4312785419E+00 5.8077544090E+00 + 6.5975579676E+00 9.3127326212E+00 6.5200057736E+00 + 1.5652640852E+00 9.6090841608E+00 1.3831276209E+00 + 1.8333410583E+00 1.0246549391E+01 3.3945475707E-01 + 1.0264228889E+01 1.0958707153E+01 9.6857023216E+00 + 1.1182732263E+00 3.5468178421E+00 1.0038183776E+01 + 3.0184502535E+00 3.2385638311E+00 9.4733197914E+00 + 8.1309364768E+00 2.9696182625E+00 1.0001170467E+01 + 9.6371057009E+00 5.8523840450E+00 1.0584887694E+01 + 2.2355516834E+00 8.0575033355E+00 9.9191920375E+00 + 8.8988364475E+00 6.5963389152E+00 9.4660926189E+00 + 5.5745847519E-01 1.1171589639E+01 2.1924885608E+00 + 6.1110652067E+00 1.6316678946E-01 2.3791848929E+00 + 6.8743807650E+00 1.1498259085E+01 1.3025621391E+00 + 1.0421016173E+01 1.7731988675E+00 3.1426051953E+00 + 3.1649467082E+00 1.6457857923E+00 2.9494905541E+00 + 7.9695585846E+00 2.4952395656E+00 2.2191844906E+00 + 2.6289348909E-01 6.1526957263E+00 3.5630026335E+00 + 5.9309725529E+00 7.4578457279E+00 3.4315984690E+00 + 9.8963721421E+00 5.8157060544E+00 5.1011047090E+00 + 1.0395930079E+01 1.1891819563E+01 6.6154492033E+00 + 3.7423867495E+00 1.0628702411E+01 6.5543137928E+00 + 8.3558214678E+00 9.8776010703E+00 8.7585962473E+00 + 3.0756231271E+00 2.3335075466E+00 7.3074134775E+00 + 3.2491396891E+00 2.8341998786E+00 6.8795670035E+00 + 9.3493872101E+00 3.0051835952E+00 7.0451613289E+00 + 1.1952986912E+01 5.7237982179E+00 7.0626711975E+00 + 6.0698895287E+00 7.7173365146E+00 5.1943538589E+00 + 6.7772842457E+00 7.1194944267E+00 6.5108096858E+00 + 1.7921243958E-01 2.6082530884E-01 5.0561488578E-01 + 3.7562078836E+00 1.1969855606E+01 2.5018251625E-01 + 8.1123307449E+00 1.1704072644E+01 1.1697512527E+01 + 1.1644338646E+01 4.2217658666E+00 2.4177533612E-01 + 3.8332325236E+00 3.8209901000E+00 5.7623163844E-01 + 7.4882428408E+00 4.1404076833E+00 1.6311358702E-01 + 2.4396557575E-01 8.3264400987E+00 5.5507649422E-01 + 3.0484101597E+00 7.9039207531E+00 4.7883529107E-01 + 8.1543335643E+00 7.6061886815E+00 1.1894225106E+01 + 1.1990848218E+01 1.1712829183E+01 4.8720542743E+00 + 4.3636011375E+00 1.1945015796E+01 4.5684244371E+00 + 7.5719648055E+00 1.4938182913E-01 4.7742179199E+00 + 1.1789159016E+01 3.9348346936E+00 4.4916828720E+00 + 3.8212966896E+00 3.6568952183E+00 3.5103030172E+00 + 8.1785629757E+00 4.5280535824E+00 4.9097597015E+00 + 3.5625783958E-01 8.0636703163E+00 4.6107247426E+00 + 4.1354246266E+00 8.5911213686E+00 4.2816257586E+00 + 7.7165643483E+00 8.1220605010E+00 4.3914615312E+00 + 1.1942271965E+01 1.1876994998E+01 9.3379097672E+00 + 4.7044072999E+00 3.8413189818E-01 7.6576452239E+00 + 8.7563839758E+00 1.4242049166E-01 7.8676582051E+00 + 1.1835966080E+01 3.7392250763E+00 8.4613889083E+00 + 3.8915014912E+00 4.2453330417E+00 8.0702121565E+00 + 7.5943730852E+00 4.0464026543E+00 8.7965651387E+00 + 3.6016005504E-01 7.1048335787E+00 8.3281605592E+00 + 4.3379528993E+00 7.8375338204E+00 8.3237719049E+00 + 7.8636782946E+00 8.0867152375E+00 8.2728753518E+00 +:V: + -3.4662773209E-03 -3.1562864468E-03 6.8393162602E-03 + 3.0747483661E-04 1.2060396411E-02 -1.4035332831E-03 + 1.0556604495E-02 7.4444763487E-04 -9.8937923827E-03 + -9.3977393775E-03 -8.8690910091E-04 -7.6829631401E-03 + 3.1736173000E-03 5.6472385936E-03 -1.0547916321E-03 + -1.0616501597E-02 -2.3538831929E-03 -1.7792699939E-03 + -3.0788963664E-03 -1.0494041344E-02 -3.8833196704E-03 + 5.7462799639E-03 -4.3082975050E-04 -3.0060313900E-03 + 1.0515011366E-02 6.2123859122E-03 -1.0095840385E-02 + -1.0575757932E-02 -1.7993829347E-03 -1.1004090744E-02 + -1.4394785071E-03 -3.4792581669E-04 -7.3405685742E-03 + 4.9336536796E-03 4.2327556542E-03 -9.9602181918E-03 + 1.4654067567E-02 -1.3605011188E-03 2.7138764901E-03 + 1.1463568869E-02 -3.4715663489E-03 -8.0327034325E-05 + -1.2239414102E-02 1.3588267190E-02 -1.4210118993E-02 + -1.4033291639E-03 -1.2595904574E-02 -7.9170911262E-03 + -8.9649303247E-03 1.0655477505E-02 -2.3142916950E-03 + -4.9331439066E-03 -3.2268386760E-03 -8.2852488998E-03 + 8.1321366599E-03 -8.9954877727E-03 -4.2179908587E-03 + 8.2606432516E-03 1.3538827189E-03 -9.2938336964E-03 + -1.5939908012E-02 -6.5552895578E-04 -8.9302281912E-03 + 1.1459699323E-02 -4.2756114981E-03 -7.6387566813E-03 + -1.6956936175E-03 1.0591581495E-03 -9.6776582342E-03 + 3.4581861540E-03 -1.8060204649E-03 -1.3256464287E-03 + -1.7072040653E-03 -3.5309767211E-04 6.1178835900E-04 + -2.5916151007E-03 -1.6422523622E-03 3.6603178625E-03 + -7.1475639740E-03 1.1159635778E-03 -4.2958091542E-03 + 1.0838395412E-02 -1.6658399106E-03 1.4008966108E-02 + -1.3403113173E-02 -2.7490187549E-03 3.6113896790E-03 + 1.4996171982E-02 -6.3213471277E-03 -1.4126750054E-02 + 1.0569787349E-02 7.8365836866E-04 -1.3566940377E-02 + -5.9009696698E-03 1.6078514262E-03 -5.4769535687E-03 + 5.6083436457E-04 -8.6652352998E-04 -5.3684162217E-03 + -1.1720302533E-02 -1.8112132696E-03 -1.2285610536E-03 + -8.3847961475E-03 6.8764453109E-03 -9.4638579027E-03 + 5.1946599527E-03 -5.7657455163E-04 -1.1876139265E-02 + 3.1201295811E-03 9.6102257814E-04 -6.2299087412E-03 + 1.3188192238E-02 6.2523103504E-03 -8.5273828359E-03 + -7.0610353669E-03 4.8259268251E-03 -7.2309546773E-03 + -7.2346910308E-03 -4.4466511341E-03 7.3293190962E-04 + -6.6648827795E-03 -1.4294980639E-02 -4.8296655251E-03 + 1.3863803660E-04 2.3122123947E-03 -4.6544217763E-03 + 2.9327952174E-04 -1.0189352013E-03 1.0102490253E-03 + 1.2215999870E-02 2.0057663961E-03 -2.2505246755E-03 + 1.1636837081E-02 -2.0973964455E-03 1.0482872759E-02 + -6.0473793223E-03 8.1213537906E-03 -1.9904195863E-03 + -4.4790804767E-03 -3.8468619249E-03 -4.2081355173E-03 + 1.6563232560E-03 -9.0618805238E-03 8.4152596062E-03 + 1.0207672283E-02 -6.7134511579E-03 4.7217022217E-03 + -1.0645311263E-03 -1.4189822109E-04 -6.9673431564E-03 + 6.7022045356E-03 1.9364458311E-03 7.7598901683E-04 + -2.2080243076E-03 -7.0022722072E-03 -3.8690704269E-03 + 1.1992594766E-02 2.0256356173E-03 -6.3595002141E-03 + -5.8853079833E-03 1.6250998512E-03 -5.0895248865E-03 + 1.2199892610E-03 1.0613932733E-03 1.3134208444E-03 + -7.1234255332E-04 -1.0412098971E-03 1.8899242724E-04 + -2.8492233777E-04 -9.5049061912E-04 -1.4655155596E-03 + -2.2692525286E-03 2.8252489037E-03 1.5049897045E-03 + -9.3354284979E-04 -6.1312724155E-04 1.8468030495E-03 + -2.3587619552E-03 4.4353109910E-04 1.9979840412E-04 + 7.8239480713E-04 7.2309927580E-04 1.3082797102E-03 + -4.6371783873E-03 -9.2592265216E-04 2.0100293178E-03 + -1.1250595872E-03 -2.4480299607E-03 1.5462369948E-04 + 3.9337576039E-05 -1.2147184299E-03 3.2734674574E-03 + 1.3357540866E-03 1.1925558761E-04 2.1721642818E-03 + -2.2042069277E-03 3.3004627263E-05 2.8568098967E-03 + -1.2322602651E-03 -7.7801417642E-04 1.3777825532E-03 + -5.4025767272E-04 -1.8872302288E-04 -2.7387537353E-03 + 5.8868728137E-04 1.9711133169E-03 2.8669191715E-03 + 1.7398866158E-03 4.0801614183E-04 2.5473003060E-03 + -1.2128846618E-04 3.4344531163E-03 -1.0205329990E-03 + -1.3470147437E-03 6.5484370494E-04 6.7017679147E-04 + 1.8210525936E-05 -1.0012555474E-03 5.6506766758E-03 + 3.2542656108E-03 2.4670786640E-03 -2.0648655498E-03 + 4.3826096298E-03 1.2306832130E-03 -1.1550516142E-03 + -3.6347645594E-04 -1.9972906033E-03 4.3565411909E-04 + -5.2946466033E-05 2.1981672908E-03 -4.8158182864E-04 + -2.0465091657E-03 4.9935234666E-04 2.6534041547E-03 + 1.7058390042E-03 -3.5412033682E-03 1.0177621322E-03 + 1.5722575425E-03 -6.8163538022E-04 5.3759941908E-04 + -2.7757046261E-04 3.9195840176E-04 9.0428612543E-04 +:F: + -2.6400866751E-02 -8.1062793462E-02 6.5397237056E-02 + -9.6056097420E-03 -3.2565180636E-01 -2.0287203533E-01 + -1.7971002875E-01 2.9165183673E-01 8.3243388004E-02 + -3.6730787516E-01 3.4866950557E-01 2.2653329225E-01 + -1.3456253061E-01 2.4202637111E-01 2.8756365072E-02 + 1.4372504596E-01 -3.3380312410E-02 -7.2653799441E-03 + 5.7604129428E-01 -7.4057157816E-02 -2.8968691546E-01 + -6.6683976753E-02 -7.1223156322E-02 -2.3685425239E-02 + -5.6189720387E-02 -9.7477422011E-02 -2.9665436721E-02 + 3.3887114541E-02 1.0592601207E-01 6.8026445323E-02 + 6.3507699723E-02 8.6383353635E-02 3.9226565947E-02 + 2.1722648890E-02 -1.1068591650E-01 2.2466860614E-02 + -1.0572405703E-01 8.8650685163E-02 -3.9223318972E-02 + 5.5678479306E-02 1.3212229070E-02 2.2150135562E-02 + -6.3642576949E-03 -1.5766754254E-02 -3.5866150080E-02 + -1.6477316058E-04 6.8843024658E-02 1.9192075013E-02 + 8.7047847506E-02 5.2686378272E-02 6.6849817915E-02 + -1.2593986435E-01 1.2927724961E-01 1.4546982844E-01 + 6.1148809350E-03 -6.2030776107E-02 -2.0522563264E-02 + -6.3488001015E-02 -1.0965040270E-01 4.4748206778E-02 + -1.4916569979E-01 3.2848110387E-02 8.7802302195E-02 + 3.6360006918E-02 4.2736428860E-02 -8.7354793353E-03 + -5.5373771687E-02 -4.6510837874E-02 1.4600178317E-02 + 9.3330514354E-02 1.8568552790E-01 3.7850724577E-01 + -2.4169680914E-03 7.2916281226E-02 -7.2270411790E-02 + -7.1550720557E-02 2.7964401710E-02 4.8817603495E-01 + 4.0405468946E-02 2.9463489755E-02 4.1252831420E-02 + 2.5447625804E-02 -1.6780500479E-01 2.0810323953E-01 + 1.2252795647E-01 8.1027242268E-02 -2.1129041542E-01 + -1.5504827374E-01 -1.8766437161E-01 -3.6653497808E-02 + 1.5740008093E-02 -2.6995786363E-03 1.2728794885E-01 + -8.6156318583E-02 -1.3588165157E-01 1.3093691947E-01 + 6.8169821444E-02 -1.7575025172E-01 1.5335652781E-01 + 3.1876516630E-02 -1.2387754248E-01 1.2047232182E-01 + 1.0351814192E-01 -1.0924883684E-02 3.7464281777E-02 + -5.4033789433E-02 4.4992341808E-02 -1.9243324274E-02 + -4.9195658594E-02 -9.3921000977E-02 9.3211584549E-02 + -8.5055856864E-02 8.8983182653E-02 1.7395552779E-01 + -2.7413884988E-03 -1.2391916534E-01 -4.5125656057E-02 + 6.4969684581E-02 2.6001101064E-02 -2.0072856518E-02 + -1.7995854546E-02 -9.3270348086E-02 7.9000244279E-02 + -4.5112547501E-02 1.6535938934E-01 -1.4506809987E-02 + -2.3602790333E-02 -1.0405927371E-02 4.1061764621E-02 + -2.6653793472E-02 -1.2295027255E-01 -2.8076846755E-01 + 6.6354174455E-02 -1.6224528298E-02 7.5205551750E-02 + 2.6910204886E-01 -6.2252602288E-03 1.7770469808E-02 + -1.3800007376E-01 7.8251193875E-04 -2.3503666924E-02 + 3.9431154600E-02 1.3534688135E-01 5.5505150306E-02 + -1.3321773826E-01 -2.8991607866E-01 2.0165984141E-01 + 2.4532251426E-02 7.4608267387E-02 -2.0130537269E-01 + -4.0270455880E-02 8.8271115291E-04 1.1876325752E-01 + -1.2191983016E-01 -9.0411910482E-02 -1.5025244608E-01 + -1.9285908903E-01 -1.2681765423E-01 1.5873963015E-01 + 1.0332423404E-01 -1.0737820170E-01 7.6812936737E-02 + 9.0441481963E-02 -7.4559328317E-02 3.6737039490E-02 + 1.1299763198E-01 -1.9825210146E-01 -1.1397447608E-01 + -7.9549970116E-02 1.4347070172E-02 1.1387511076E-01 + 8.9037174154E-03 1.3941245865E-01 -1.2258230615E-02 + -2.4751950004E-02 3.6409653036E-01 1.9936152928E-01 + 1.1164662224E-01 -1.6834896721E-01 6.6024648441E-02 + -1.1970532191E-01 -1.4076697733E-01 -1.2496873018E-01 + 9.7482955691E-02 6.1416170101E-03 -2.0838701948E-01 + -6.1425752907E-01 4.5399360652E-02 3.7202175274E-01 + 6.2671332020E-02 2.9675126424E-02 -9.9615378742E-02 + -1.8944444134E-02 6.4736198427E-02 -1.8365212148E-01 + 1.8495428492E-01 5.2363340932E-02 -3.6273578283E-01 + 9.0376127477E-02 -4.9681579892E-02 -8.1341319234E-02 + 1.4337443153E-01 1.1995944485E-01 1.0602084599E-01 + -1.5747679222E-01 -2.8767376691E-01 -4.6885521959E-01 + -1.1903692791E-01 -6.9084147717E-03 6.2748938346E-02 + -1.2360476630E-01 8.0863066916E-02 -5.2674697197E-01 + 3.5310332667E-01 6.2536960564E-02 -1.5397140075E-01 + 5.5445291796E-01 -1.7111705791E-02 -2.4759578718E-01 + -2.5502865944E-01 4.6227486766E-02 2.2341965848E-01 + -1.8821577049E-01 -1.7717729504E-02 -3.8271332559E-03 + 3.2469396466E-01 -3.4272867708E-01 -3.2065219522E-01 + 1.6010564741E-01 2.4504873703E-01 -9.7837939209E-02 + 1.7465547434E-02 1.2775607257E-01 -2.8114068495E-01 + 1.0027699843E-02 3.3968325654E-01 9.5210223541E-02 + -1.3257575278E-01 9.6081911414E-02 8.7452408465E-02 + 1.0147755662E-02 -5.3962937446E-02 -5.4502144133E-02 +:STRIO: + -2.7829455655E+02 7.3363833867E+00 6.0162199396E+00 + 7.3363833867E+00 -1.3579729907E+02 2.5677265783E+01 + 6.0162199396E+00 2.5677265783E+01 -2.2925418389E+02 +:STRESS: + -2.2780961556E+02 -3.3539010085E+00 9.1884349107E+00 + -3.3539010085E+00 -2.6457067547E+02 -3.7762458062E+00 + 9.1884349107E+00 -3.7762458062E+00 -2.4962673744E+02 +:PRESIO: 2.1444867984E+02 +:PRES: 2.4733567616E+02 +:PRESIG: 2.1712928834E+02 +:MIND: +H - H: 6.8106784829E-01 +O - O: 2.8371190922E+00 +H - O: 1.1635795583E+00 +:MDSTEP: 48 +:MDTM: 19.07 +:TWIST: 0 +:TEL: 50000 +:TIO: 49905.0098983431 +:TEN: -2.4719263537E+01 +:KEN: 2.3413298136E-01 +:KENIG: 2.3705964363E-01 +:FEN: -2.4953396518E+01 +:UEN: -2.4715511817E+01 +:TSEN: -2.3788470086E-01 +:TENX: -2.4693817753E+01 +:R: + 1.1492689673E+01 2.3293711072E+00 4.9368796739E-01 + 3.9727322288E+00 2.4139669854E+00 1.1954990582E+01 + 1.0153469368E+01 4.9944117752E-01 9.3389985908E+00 + 1.0678779141E+01 4.4808987065E+00 9.0041113297E+00 + 4.8105831141E+00 6.4305015360E+00 1.0804582582E+01 + 6.2971122040E+00 5.5514111515E+00 1.0783338230E+01 + 9.1059412216E+00 7.4617165815E+00 1.1232222975E+01 + 4.5530190602E+00 9.4150697334E+00 1.1512116593E+01 + 9.6850939466E+00 9.0956967873E+00 1.0369666486E+01 + 1.0030380340E+01 8.6203938104E-01 5.7214430323E-01 + 3.7137123452E+00 1.2685520117E+00 1.5361591181E+00 + 8.4798377069E+00 1.1622577059E+00 2.7786700315E+00 + 2.4201034388E+00 4.9420837237E+00 3.9543983681E+00 + 6.4149563772E+00 5.6843989351E+00 2.7163701119E+00 + 5.2030456526E+00 7.5045731525E+00 1.1640040936E+00 + 1.1801975845E+01 6.8268971091E+00 1.8568241881E+00 + 2.2443887851E+00 1.1391635195E+01 2.6839603776E+00 + 7.2043749705E+00 8.9499636797E+00 1.3322236873E+00 + 1.3885234535E+00 1.1537354399E+01 6.9138528126E+00 + 5.8135402908E+00 2.1183960351E+00 5.2605747013E+00 + 6.2668973306E+00 3.1973559156E-01 6.0925164943E+00 + 2.0510161699E+00 4.4330500984E+00 5.6767435322E+00 + 3.9157124749E+00 5.5431160252E+00 5.2626474630E+00 + 8.1545328097E+00 5.0963978068E+00 6.3650070852E+00 + 1.1411778834E+01 9.6698107245E+00 7.1586656287E+00 + 3.9969226453E+00 8.4245474028E+00 5.8240383654E+00 + 6.5680728374E+00 9.3174194552E+00 6.5023241970E+00 + 1.6101764719E+00 9.6017997457E+00 1.4415861023E+00 + 1.7781593723E+00 1.0235361563E+01 3.5390819092E-01 + 1.0325927529E+01 1.0932110361E+01 9.6271554653E+00 + 1.1620514218E+00 3.5500546173E+00 9.9823351934E+00 + 2.9938293980E+00 3.2449014245E+00 9.4509589606E+00 + 8.1334160784E+00 2.9656232115E+00 9.9793109856E+00 + 9.5886770917E+00 5.8446002661E+00 1.0580083874E+01 + 2.2010933416E+00 8.0859350972E+00 9.8801144089E+00 + 8.9202080420E+00 6.5940575652E+00 9.4169001179E+00 + 5.7025618205E-01 1.1175348089E+01 2.1669239248E+00 + 6.1654446910E+00 1.8924819803E-01 2.3443004227E+00 + 6.8451532948E+00 1.1517942068E+01 1.2725328308E+00 + 1.0391227655E+01 1.7548575537E+00 3.1455916091E+00 + 3.1373231537E+00 1.5864109594E+00 2.9296875477E+00 + 7.9700273169E+00 2.5051932089E+00 2.1998890636E+00 + 2.6405224806E-01 6.1484547878E+00 3.5672789784E+00 + 5.9814646911E+00 7.4658601341E+00 3.4216314916E+00 + 9.9446839778E+00 5.8069885145E+00 5.1446616297E+00 + 1.0371530208E+01 1.1925414140E+01 6.6072534968E+00 + 3.7235295112E+00 1.0612784542E+01 6.5368443173E+00 + 8.3627677036E+00 9.8404147941E+00 8.7935507917E+00 + 3.1175560550E+00 2.3050500920E+00 7.3274229424E+00 + 3.2447913786E+00 2.8337863072E+00 6.8502650984E+00 + 9.3770295979E+00 3.0131993551E+00 7.0486490758E+00 + 1.1943565544E+01 5.6946098736E+00 7.0463098810E+00 + 6.1190702862E+00 7.7254241453E+00 5.1684054466E+00 + 6.7531692285E+00 7.1259697434E+00 6.4899261974E+00 + 1.8428769129E-01 2.6519588747E-01 5.1106105509E-01 + 3.7532930643E+00 1.1965488618E+01 2.5093123933E-01 + 8.1111283258E+00 1.1700143378E+01 1.1691481066E+01 + 1.1634950276E+01 4.2334986055E+00 2.4799992999E-01 + 3.8293619370E+00 3.8185594426E+00 5.8393278396E-01 + 7.4785141534E+00 4.1421938464E+00 1.6395976987E-01 + 2.4716833092E-01 8.3293912965E+00 5.6045400697E-01 + 3.0292484203E+00 7.9000907536E+00 4.8709245263E-01 + 8.1494976845E+00 7.5960711603E+00 1.1894973999E+01 + 1.1991029374E+01 1.1707810938E+01 4.8855718654E+00 + 4.3691234147E+00 1.1945528286E+01 4.5773598185E+00 + 7.5628972017E+00 1.4953375683E-01 4.7859341373E+00 + 1.1784085963E+01 3.9316004357E+00 4.4973607955E+00 + 3.8191029197E+00 3.6561493638E+00 3.4990001396E+00 + 8.1809530326E+00 4.5361264641E+00 4.9214866611E+00 + 3.6342323411E-01 8.0653568089E+00 4.6212847680E+00 + 4.1348864747E+00 8.6053580572E+00 4.2772480883E+00 + 7.7110933808E+00 8.1247888021E+00 4.3941898480E+00 + 1.1942509785E+01 1.1872846431E+01 9.3612217410E+00 + 4.7177998899E+00 3.9435509687E-01 7.6491655351E+00 + 8.7744656334E+00 1.4750830751E-01 7.8628770671E+00 + 1.1834557022E+01 3.7308591521E+00 8.4630978479E+00 + 3.8913292916E+00 4.2545016447E+00 8.0681905316E+00 + 7.5859090159E+00 4.0485065862E+00 8.8074634982E+00 + 3.6722236504E-01 7.0902783419E+00 8.3324003200E+00 + 4.3444206178E+00 7.8347411220E+00 8.3260223076E+00 + 7.8625325821E+00 8.0883214901E+00 8.2766016418E+00 +:V: + -3.4924455014E-03 -3.2046671046E-03 6.9027481627E-03 + 3.2872617121E-04 1.1788987591E-02 -1.6205814534E-03 + 1.0449901773E-02 1.0009064841E-03 -9.8552561203E-03 + -9.7973539215E-03 -5.8865064932E-04 -7.4916552648E-03 + 3.1060528603E-03 5.7935752284E-03 -1.0484203195E-03 + -1.0588194321E-02 -2.3691654455E-03 -1.7964554492E-03 + -2.1544587862E-03 -1.0632950459E-02 -4.4335137186E-03 + 5.7521719401E-03 -4.5710219709E-04 -3.0492689052E-03 + 1.0553134082E-02 6.2090976795E-03 -1.0148134195E-02 + -1.0615075843E-02 -1.7428609389E-03 -1.0988736905E-02 + -1.4018337226E-03 -2.9376364082E-04 -7.3079789514E-03 + 4.9802517705E-03 4.1744429376E-03 -9.9775359078E-03 + 1.4606563631E-02 -1.2732238113E-03 2.6772975988E-03 + 1.1521512504E-02 -3.4853060136E-03 -8.0248666286E-05 + -1.2260840864E-02 1.3606673227E-02 -1.4257974684E-02 + -1.4265727101E-03 -1.2616388806E-02 -7.9215849414E-03 + -8.9284822474E-03 1.0703633455E-02 -2.2563623439E-03 + -5.0274058609E-03 -3.1417051149E-03 -8.2075948115E-03 + 8.1752572188E-03 -9.0597808119E-03 -4.2350712433E-03 + 8.2492861172E-03 1.3465782219E-03 -9.2956259742E-03 + -1.6064019624E-02 -6.4123353436E-04 -8.8564267621E-03 + 1.1496495743E-02 -4.2536619138E-03 -7.6368575962E-03 + -1.7144195383E-03 1.0586399771E-03 -9.6740983303E-03 + 3.5025530410E-03 -1.6489442507E-03 -9.6359249700E-04 + -1.7180561690E-03 -3.2793525371E-04 5.7207112470E-04 + -2.6789892735E-03 -1.6502461766E-03 4.0971152216E-03 + -7.1547881229E-03 1.1832761333E-03 -4.2724750155E-03 + 1.0894793219E-02 -1.7734712577E-03 1.4281863260E-02 + -1.3343586807E-02 -2.6469071229E-03 3.4068386407E-03 + 1.4932493935E-02 -6.5440246334E-03 -1.4151654306E-02 + 1.0629427358E-02 7.7624704979E-04 -1.3501248174E-02 + -5.9737919501E-03 1.5098113732E-03 -5.3681273289E-03 + 6.3227950780E-04 -1.0462624750E-03 -5.2412740975E-03 + -1.1689587858E-02 -1.9363124046E-03 -1.1679853083E-03 + -8.3531769043E-03 6.8987119308E-03 -9.4772594378E-03 + 5.1980430253E-03 -5.7356782390E-04 -1.1959650333E-02 + 3.0810090693E-03 9.0310947570E-04 -6.1512842526E-03 + 1.3152848862E-02 6.3373601491E-03 -8.4301356290E-03 + -7.0884958713E-03 4.7421300387E-03 -7.2771795747E-03 + -7.2154239298E-03 -4.4418569229E-03 7.2506111495E-04 + -6.7351616794E-03 -1.4389575968E-02 -4.7641431301E-03 + 1.0419309422E-04 2.4362137814E-03 -4.6821738504E-03 + 2.8383252957E-04 -1.0367972190E-03 1.0224842872E-03 + 1.2217697564E-02 1.9114665735E-03 -2.4866657712E-03 + 1.1730402495E-02 -2.0823670283E-03 1.0551063325E-02 + -5.9029878486E-03 8.1401378362E-03 -2.0097951747E-03 + -4.5983535134E-03 -3.8719311253E-03 -4.2091740194E-03 + 1.6810310036E-03 -8.9791836947E-03 8.4810126410E-03 + 1.0006542716E-02 -7.4114416230E-03 5.2322723376E-03 + -9.7794277063E-04 3.0953263703E-04 -7.5773306358E-03 + 6.7062775775E-03 1.9218885069E-03 8.3100736074E-04 + -2.2862738065E-03 -7.0711919315E-03 -4.0039298512E-03 + 1.1866488637E-02 1.9329409953E-03 -6.2458644748E-03 + -5.8561626879E-03 1.5171485182E-03 -5.0197034051E-03 + 1.2275270567E-03 1.0628564218E-03 1.3219203961E-03 + -7.0011874650E-04 -1.0655253428E-03 1.6880152355E-04 + -2.9219696840E-04 -9.5124814629E-04 -1.4660462951E-03 + -2.2749032281E-03 2.8488445404E-03 1.5117445867E-03 + -9.4227777173E-04 -5.6515513459E-04 1.8613148695E-03 + -2.3555067371E-03 4.2855410555E-04 2.1506086983E-04 + 7.5250715097E-04 7.1184148251E-04 1.2969433969E-03 + -4.6285422152E-03 -9.3896671148E-04 2.0008963277E-03 + -1.2503064523E-03 -2.4374990400E-03 2.4246249416E-04 + 4.3297037158E-05 -1.2125337523E-03 3.2737784649E-03 + 1.3258184103E-03 1.2417025157E-04 2.1545091994E-03 + -2.1839197048E-03 3.2604658997E-05 2.8318636679E-03 + -1.2296736818E-03 -7.9099114570E-04 1.3729420998E-03 + -5.2466530169E-04 -1.8287866352E-04 -2.7319814611E-03 + 5.7538414527E-04 1.9442075679E-03 2.8184514077E-03 + 1.7356280433E-03 4.1256093370E-04 2.5599183425E-03 + -1.3869114452E-04 3.4515817820E-03 -1.0837037857E-03 + -1.3025733316E-03 6.6919861071E-04 6.5113382888E-04 + 7.8590456110E-05 -1.0056914630E-03 5.6445453350E-03 + 3.2485587381E-03 2.4757444911E-03 -2.0347672287E-03 + 4.3725495372E-03 1.2356193035E-03 -1.1601969138E-03 + -3.2345495929E-04 -2.0484396912E-03 4.0194658787E-04 + -3.1241867443E-05 2.2383954747E-03 -4.8294196979E-04 + -2.0583517928E-03 5.1278726728E-04 2.6271630699E-03 + 1.7134207497E-03 -3.5170523292E-03 1.0320346659E-03 + 1.5631945094E-03 -6.7448779180E-04 5.4836047269E-04 + -2.7676275420E-04 3.8739176749E-04 9.0010820322E-04 +:F: + -2.9361214199E-03 1.0815754886E-02 1.3408829442E-02 + 4.5772319411E-02 -2.1493629758E-01 -1.7506134599E-01 + -6.1440985220E-02 1.5940345390E-01 3.3781366761E-02 + -2.9498094619E-01 1.8452894282E-01 1.5048450295E-01 + -8.5449445368E-04 -1.0357011314E-02 -1.2267895789E-02 + -4.1279822131E-02 1.7869628835E-02 -1.4448062386E-02 + 1.0782054786E+00 -1.2058671659E-01 -6.6673187680E-01 + 4.8847659375E-02 2.6760817345E-02 -3.8182017856E-02 + 7.2029050826E-02 6.1069778438E-02 -1.3363393214E-02 + -5.1546613282E-02 3.1480036573E-03 1.3359143116E-02 + 1.0324250616E-02 1.1362461199E-02 5.4687407819E-02 + 3.6615568592E-02 -1.3540238258E-02 -4.1481652575E-03 + -5.0631094496E-02 7.2794470247E-02 -3.8991318057E-02 + -9.3640771766E-03 -2.0486557573E-02 -2.1615813709E-02 + 2.8615535301E-02 -1.8479537622E-02 2.0956902349E-02 + -3.4140469487E-02 -4.3165928693E-02 1.1808016765E-02 + 2.1702547845E-02 -1.9748798185E-02 4.7253919225E-02 + -1.6912223226E-02 3.7553011310E-02 3.2996310976E-02 + 3.0314488741E-02 -7.6894647751E-03 1.0998808143E-02 + 2.6921034338E-03 9.0035205305E-02 -2.1817702808E-03 + 7.5634001481E-03 -4.2748141268E-03 8.7007392800E-02 + -2.7522049430E-02 1.7226287437E-02 4.9700667484E-02 + 3.0517613074E-02 4.0378903333E-02 3.9345235519E-02 + -3.1686122965E-02 1.0171081462E-01 2.6996451368E-01 + -8.4217080244E-03 -2.6563607292E-02 -1.1622441096E-03 + -7.0613859039E-02 -3.4054823581E-02 2.6828011748E-01 + -1.8034063972E-02 8.4393600362E-02 2.1264209566E-02 + 2.1203020720E-02 -1.4833628154E-02 2.0681032170E-01 + 4.8986602452E-02 1.1355449430E-01 -1.6916813962E-01 + -3.1668546793E-02 -1.7604472424E-01 6.2028413196E-02 + 3.7981377969E-02 -1.4298375931E-02 5.5965430375E-02 + -1.3918087996E-02 -4.5864062712E-02 8.8977187260E-02 + 5.5746982764E-02 -1.3867442888E-01 9.8498700871E-02 + 8.0270104392E-02 -8.9017171330E-02 -7.0203115331E-03 + -6.1850285436E-03 1.6559277878E-02 -1.4645010300E-02 + 3.4464085674E-02 -3.6823302162E-02 -7.0373250442E-02 + -3.5525027822E-02 -1.3493132457E-02 7.6858753406E-02 + -4.2522731525E-02 3.1042168919E-02 4.0442363879E-02 + -1.1193573148E-02 -4.8411615970E-02 -1.2435425061E-03 + 4.8013975451E-03 4.3857972360E-03 2.5098949725E-03 + -7.3808978783E-02 -4.0938543894E-03 6.0947165759E-02 + -1.6643119400E-02 4.3123021162E-02 -1.1790482626E-02 + 5.4090904931E-03 -1.6249477031E-02 -2.4340238137E-02 + -3.0463255598E-02 -5.4122290260E-02 -1.2684911133E-01 + 4.2267306355E-02 5.3196125361E-02 -5.8956345233E-03 + 1.6679340023E-02 -4.4263547772E-04 -4.2327892643E-02 + -5.1433312128E-02 -2.6297693349E-02 4.2374782556E-02 + -3.7750181386E-03 5.5882972466E-02 1.9659649200E-02 + -2.7364122680E-01 -9.1462617663E-01 6.8037642882E-01 + 1.3423457934E-01 7.2650861772E-01 -8.4595178154E-01 + 1.4503977993E-02 -3.6225055042E-02 -2.5031308244E-02 + -5.9540995098E-03 2.6776220453E-03 -6.9819165161E-02 + -8.9763469287E-02 -4.7506572090E-02 7.4045951920E-02 + -2.2680089191E-02 -9.2025801336E-02 7.2036082326E-02 + -3.1973955983E-02 5.3668098079E-02 3.1623480083E-02 + 8.7022992241E-02 -1.0351392725E-01 -1.7779805298E-01 + -1.1770998106E-02 1.2146470018E-02 -6.4050389856E-02 + 2.3296148442E-04 8.2461381762E-02 4.8555452826E-02 + -6.1776486832E-02 3.3554953881E-01 -6.7174552084E-02 + 2.6427092014E-02 -5.9939289600E-02 1.4113095556E-01 + -3.3184456422E-01 -4.6068196259E-02 -8.5852259579E-02 + 2.0546344161E-01 -1.5366097048E-01 1.1616030070E-03 + -1.1058204364E+00 1.9864083317E-01 8.5911710251E-01 + -8.4415013730E-03 4.8589536886E-02 -2.3992999406E-02 + -1.7322318964E-01 -1.7730998983E-04 -1.4994383426E-01 + 1.8696745352E-01 -5.9287223458E-02 -1.0032275818E-01 + -5.7648703727E-03 -1.0267588150E-01 -4.0704812939E-02 + 9.7363140493E-02 -3.0264449727E-02 9.6446848386E-02 + -5.2911098668E-02 -1.6835433777E-01 -3.2589271953E-01 + -8.9714308554E-03 5.4967552880E-02 1.5375994095E-02 + -1.1676477326E-01 2.6106136956E-02 -3.2309393858E-01 + 3.2550807019E-01 1.1404416915E-01 -1.4044646194E-01 + 2.9526923171E-01 -6.2189589180E-03 -5.9697395285E-02 + 4.7410918458E-02 -2.0631725018E-02 2.8124052170E-01 + -1.2483279459E-01 3.9122857483E-02 -2.3481753782E-02 + 2.5320895743E-01 -2.9959991630E-01 -1.7114238179E-01 + 1.4766760288E-01 2.3560797830E-01 9.7510035784E-02 + -1.0424941991E-01 4.1946861988E-02 -1.9220260387E-01 + 3.0062679911E-02 1.3893426287E-01 6.6021025123E-02 + -5.6547963408E-02 3.1241003566E-02 4.3094452120E-02 + 1.2081275146E-02 -2.5681933408E-02 -3.9699255387E-02 +:STRIO: + -2.7833102928E+02 8.3298289236E+00 5.0635225516E+00 + 8.3298289236E+00 -1.3695875627E+02 2.6473613814E+01 + 5.0635225516E+00 2.6473613814E+01 -2.3040412637E+02 +:STRESS: + -2.3907740399E+02 6.4429020453E+00 1.5202206343E+01 + 6.4429020453E+00 -2.3728419120E+02 -3.7345219319E+00 + 1.5202206343E+01 -3.7345219319E+00 -2.7109332084E+02 +:PRESIO: 2.1523130398E+02 +:PRES: 2.4915163868E+02 +:PRESIG: 2.1792169528E+02 +:MIND: +H - H: 7.2348491411E-01 +O - O: 2.8159635114E+00 +H - O: 1.1713557580E+00 +:MDSTEP: 49 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50153.0180923626 +:TEN: -2.4716053808E+01 +:KEN: 2.3529652983E-01 +:KENIG: 2.3823773646E-01 +:FEN: -2.4951350338E+01 +:UEN: -2.4713465637E+01 +:TSEN: -2.3788470086E-01 +:TENX: -2.4692426297E+01 +:R: + 1.1478219319E+01 2.3161245588E+00 5.2230603358E-01 + 3.9742001437E+00 2.4622893091E+00 1.1947871686E+01 + 1.0196603305E+01 5.0395732370E-01 9.2982629245E+00 + 1.0637518060E+01 4.4788903841E+00 8.9734358486E+00 + 4.8234444494E+00 6.4544707870E+00 1.0800212128E+01 + 6.2531664587E+00 5.5416411455E+00 1.0775864809E+01 + 9.0995283763E+00 7.4174008938E+00 1.1212310291E+01 + 4.5769546463E+00 9.4132389896E+00 1.1499399562E+01 + 9.7289660646E+00 9.1215531210E+00 1.0327608171E+01 + 9.9862993722E+00 8.5482887051E-01 5.2666693629E-01 + 3.7079308587E+00 1.2673618735E+00 1.5060213371E+00 + 8.5005480127E+00 1.1795141167E+00 2.7373396762E+00 + 2.4804768244E+00 4.9369802611E+00 3.9653953026E+00 + 6.4626494655E+00 5.6699172986E+00 2.7159874604E+00 + 5.1523355384E+00 7.5608804530E+00 1.1050052769E+00 + 1.1795988411E+01 6.7745474635E+00 1.8240454319E+00 + 2.2074631214E+00 1.1435916970E+01 2.6747259246E+00 + 7.1835152424E+00 8.9370401125E+00 1.2983097742E+00 + 1.4224508034E+00 1.1499816568E+01 6.8963394021E+00 + 5.8477099295E+00 2.1241822792E+00 5.2220729665E+00 + 6.2003878338E+00 3.1707005434E-01 6.0560412392E+00 + 2.0985633909E+00 4.4154741917E+00 5.6452321351E+00 + 3.9086834549E+00 5.5475942322E+00 5.2226749889E+00 + 8.1689644382E+00 5.0898056498E+00 6.3616448438E+00 + 1.1404644120E+01 9.6683907942E+00 7.1610320835E+00 + 3.9856635938E+00 8.4176338533E+00 5.8416304830E+00 + 6.5384002142E+00 9.3225162733E+00 6.4846797767E+00 + 1.6553452280E+00 9.5944206133E+00 1.5012139891E+00 + 1.7230126175E+00 1.0224664036E+01 3.6762343470E-01 + 1.0387694850E+01 1.0904599360E+01 9.5686925568E+00 + 1.2061602512E+00 3.5532360660E+00 9.9265517476E+00 + 2.9690573009E+00 3.2510473662E+00 9.4289346402E+00 + 8.1361643375E+00 2.9609674770E+00 9.9578341735E+00 + 9.5404529778E+00 5.8363740822E+00 1.0575230471E+01 + 2.1664853224E+00 8.1145437806E+00 9.8408314534E+00 + 8.9418152950E+00 6.5915964989E+00 9.3672069450E+00 + 5.8293310443E-01 1.1179056796E+01 2.1416280531E+00 + 6.2198165737E+00 2.1556582384E-01 2.3094822160E+00 + 6.8157711342E+00 1.1537468318E+01 1.2423924196E+00 + 1.0361357066E+01 1.7364723745E+00 3.1486001997E+00 + 3.1092585415E+00 1.5268088259E+00 2.9100993101E+00 + 7.9704200817E+00 2.5153828503E+00 2.1804709912E+00 + 2.6524029441E-01 6.1441232021E+00 3.5714568145E+00 + 6.0319918322E+00 7.4736502585E+00 3.4110380334E+00 + 9.9933623318E+00 5.7984884718E+00 5.1883437986E+00 + 1.0347122554E+01 1.1959124459E+01 6.5988316648E+00 + 3.7043662997E+00 1.0596688220E+01 6.5195111859E+00 + 8.3697206938E+00 9.8033587133E+00 8.8287195892E+00 + 3.1583599707E+00 2.2722277116E+00 7.3506753423E+00 + 3.2410537897E+00 2.8367591795E+00 6.8169155525E+00 + 9.4048365551E+00 3.0210742972E+00 7.0520323260E+00 + 1.1934083372E+01 5.6653316608E+00 7.0295656058E+00 + 6.1680049161E+00 7.7333186017E+00 5.1427113359E+00 + 6.7288638841E+00 7.1320386274E+00 6.4693053993E+00 + 1.8936197044E-01 2.6961329767E-01 5.1654488670E-01 + 3.7504191095E+00 1.1961045550E+01 2.5157821361E-01 + 8.1099147801E+00 1.1696207463E+01 1.1685390854E+01 + 1.1625529121E+01 4.2453208957E+00 2.5427485559E-01 + 3.8254415121E+00 3.8163172421E+00 5.9162150103E-01 + 7.4687668641E+00 4.1439510864E+00 1.6489176937E-01 + 2.5018751156E-01 8.3323257996E+00 5.6579997845E-01 + 3.0101401014E+00 7.8961571184E+00 4.9537925149E-01 + 8.1439956871E+00 7.5860347699E+00 1.1896229853E+01 + 1.1991206209E+01 1.1702803620E+01 4.8991227739E+00 + 4.3745633682E+00 1.1946042469E+01 4.5862385109E+00 + 7.5539075576E+00 1.4965141340E-01 4.7976325465E+00 + 1.1778991736E+01 3.9282945616E+00 4.5030347344E+00 + 3.8169586128E+00 3.6553831273E+00 3.4877142441E+00 + 8.1833204099E+00 4.5441288246E+00 4.9330634319E+00 + 3.7060848897E-01 8.0670814835E+00 4.6318908506E+00 + 4.1342778902E+00 8.6196599949E+00 4.2726653980E+00 + 7.7057943142E+00 8.1275936189E+00 4.3968452846E+00 + 1.1942921773E+01 1.1868679665E+01 9.3845804184E+00 + 4.7312672758E+00 4.0460203364E-01 7.6408212096E+00 + 8.7925374163E+00 1.5263693144E-01 7.8580653784E+00 + 1.1833291665E+01 3.7222880143E+00 8.4647123131E+00 + 3.8912431749E+00 4.2638407103E+00 8.0662190596E+00 + 7.5773540672E+00 4.0506425203E+00 8.8182872445E+00 + 3.7432708842E-01 7.0757536240E+00 8.3366937053E+00 + 4.3508778209E+00 7.8319569701E+00 8.3283058999E+00 + 7.8613899441E+00 8.0899182990E+00 8.2803176937E+00 +:V: + -3.5227175578E-03 -3.2351692466E-03 6.9751134463E-03 + 3.5710929713E-04 1.1483046703E-02 -1.8487809072E-03 + 1.0342642638E-02 1.2666821125E-03 -9.8289082725E-03 + -1.0203126340E-02 -3.0539189570E-04 -7.3258731722E-03 + 3.0344570655E-03 5.9485548304E-03 -1.0440191172E-03 + -1.0557117300E-02 -2.3894645005E-03 -1.8071717739E-03 + -1.2420913869E-03 -1.0767390126E-02 -4.9971831618E-03 + 5.7596008810E-03 -4.8672806411E-04 -3.0779185633E-03 + 1.0596712008E-02 6.1829268082E-03 -1.0189277732E-02 + -1.0646325539E-02 -1.6888055724E-03 -1.0983915642E-02 + -1.3577055862E-03 -2.3695504439E-04 -7.2855483241E-03 + 5.0268392294E-03 4.1063386079E-03 -9.9920214054E-03 + 1.4558364440E-02 -1.1776011475E-03 2.6290767286E-03 + 1.1586081784E-02 -3.4982813280E-03 -7.6582117030E-05 + -1.2265697202E-02 1.3625200124E-02 -1.4300932473E-02 + -1.4520586483E-03 -1.2642157811E-02 -7.9510183512E-03 + -8.8950039228E-03 1.0743931868E-02 -2.1993563051E-03 + -5.1240817946E-03 -3.0518774724E-03 -8.1263193887E-03 + 8.2225313949E-03 -9.1248261917E-03 -4.2559466988E-03 + 8.2511609746E-03 1.3490536771E-03 -9.3051676843E-03 + -1.6176630860E-02 -6.2785442920E-04 -8.8057873721E-03 + 1.1529377711E-02 -4.2413315060E-03 -7.6321660668E-03 + -1.7141017573E-03 1.0623537639E-03 -9.6709870433E-03 + 3.5445444818E-03 -1.4925895889E-03 -5.9206913132E-04 + -1.7324686399E-03 -3.1179934009E-04 5.3727845415E-04 + -2.7585855065E-03 -1.6650131742E-03 4.5039585951E-03 + -7.1758444421E-03 1.2465217548E-03 -4.2499616250E-03 + 1.0964994936E-02 -1.8928210208E-03 1.4549988560E-02 + -1.3309923845E-02 -2.5424981910E-03 3.1997695583E-03 + 1.4855935562E-02 -6.7892053863E-03 -1.4187244252E-02 + 1.0693170714E-02 7.7438580228E-04 -1.3459634212E-02 + -6.0328061280E-03 1.4152578294E-03 -5.2767581421E-03 + 7.0828991586E-04 -1.2343322564E-03 -5.1087898209E-03 + -1.1669307845E-02 -2.0739836168E-03 -1.1127543387E-03 + -8.3401185415E-03 6.9170833956E-03 -9.5112684682E-03 + 5.2223745402E-03 -5.6619694010E-04 -1.2036842249E-02 + 3.0354502008E-03 8.3435180640E-04 -6.0681745324E-03 + 1.3124702357E-02 6.4335797222E-03 -8.3330916391E-03 + -7.1196075986E-03 4.6596702503E-03 -7.3443872894E-03 + -7.1981626380E-03 -4.4311692463E-03 7.2126280271E-04 + -6.7983145748E-03 -1.4461006520E-02 -4.6869940013E-03 + 6.5306235024E-05 2.5623873572E-03 -4.7126966725E-03 + 2.6565201986E-04 -1.0518477983E-03 1.0295047896E-03 + 1.2194394931E-02 1.8142046457E-03 -2.7372242917E-03 + 1.1828200579E-02 -2.0759717050E-03 1.0613231047E-02 + -5.7685307104E-03 8.1753751255E-03 -2.0564626288E-03 + -4.7181904313E-03 -3.8910039478E-03 -4.2099284264E-03 + 1.7023690400E-03 -8.8915293830E-03 8.5477662612E-03 + 9.8207809285E-03 -8.1117261037E-03 5.7558385911E-03 + -9.0898544812E-04 7.7907249610E-04 -8.1967487097E-03 + 6.7111373630E-03 1.9016584133E-03 8.7674988385E-04 + -2.3659246967E-03 -7.1296024111E-03 -4.1239102462E-03 + 1.1702452914E-02 1.8475906332E-03 -6.1311801695E-03 + -5.8420076414E-03 1.4107398923E-03 -4.9361420460E-03 + 1.2323470419E-03 1.0676462901E-03 1.3304863075E-03 + -6.8831635573E-04 -1.0887258712E-03 1.4922943091E-04 + -3.0151612717E-04 -9.5353030517E-04 -1.4676034515E-03 + -2.2811565260E-03 2.8718142241E-03 1.5202548953E-03 + -9.5251240902E-04 -5.1370442381E-04 1.8809071167E-03 + -2.3547307120E-03 4.1464659635E-04 2.2918243013E-04 + 7.2314880959E-04 7.0075247989E-04 1.2885023822E-03 + -4.6244717550E-03 -9.5266414958E-04 1.9931958024E-03 + -1.3722048838E-03 -2.4253999283E-03 3.2812561083E-04 + 4.6956785565E-05 -1.2112602514E-03 3.2767615438E-03 + 1.3163840284E-03 1.2865079987E-04 2.1389197444E-03 + -2.1644888105E-03 3.2089272183E-05 2.8112121588E-03 + -1.2282367765E-03 -8.0476723073E-04 1.3705585878E-03 + -5.0863468157E-04 -1.8135123465E-04 -2.7291160805E-03 + 5.6235302865E-04 1.9190276286E-03 2.7707658163E-03 + 1.7326570229E-03 4.1858908426E-04 2.5755328056E-03 + -1.5354398949E-04 3.4698822101E-03 -1.1443799674E-03 + -1.2494721475E-03 6.8745862293E-04 6.3055159468E-04 + 1.4656585017E-04 -1.0073995759E-03 5.6450123679E-03 + 3.2459402712E-03 2.4831296904E-03 -2.0053003226E-03 + 4.3632359884E-03 1.2402483145E-03 -1.1648112345E-03 + -2.8423591744E-04 -2.1004929793E-03 3.7205070626E-04 + -1.0906357394E-05 2.2775306194E-03 -4.8469108681E-04 + -2.0730026363E-03 5.2681674767E-04 2.6017589887E-03 + 1.7227209950E-03 -3.4976870996E-03 1.0458662966E-03 + 1.5549798592E-03 -6.6807072393E-04 5.5979124161E-04 + -2.7830918882E-04 3.8267795790E-04 8.9287323933E-04 +:F: + -2.9736643688E-02 -4.5627575215E-02 7.3392962616E-02 + 2.5813306326E-03 -3.9849357643E-01 -2.1985026649E-01 + -1.9161714306E-01 3.0586843025E-01 7.2222092047E-02 + -3.6563078525E-01 3.2130682149E-01 1.8855625602E-01 + -1.4478794130E-01 2.5032840657E-01 2.6378906393E-02 + 1.6007817836E-01 -3.9614325417E-02 6.2511784794E-03 + 5.5262990087E-01 -5.3851866924E-02 -3.0613896253E-01 + -7.0274713524E-02 -7.6545975496E-02 5.7204013503E-03 + -5.8232963031E-02 -1.4482695846E-01 1.4479746654E-03 + 5.9984425978E-02 1.0319057507E-01 6.1289957167E-02 + 7.6359291826E-02 9.1141702403E-02 2.9047315612E-02 + 1.6039363216E-02 -1.3233748255E-01 3.8478524093E-02 + -1.2270091361E-01 1.0442927382E-01 -6.2621953591E-02 + 5.4558542013E-02 1.8442680369E-02 2.8600317440E-02 + 3.6524530509E-02 -3.0514386047E-02 -1.1367880002E-02 + -2.4718875637E-03 7.3360840374E-02 -1.6351377478E-02 + 9.1370437746E-02 2.6824129971E-02 6.7405829744E-02 + -1.2427957088E-01 1.4063391109E-01 1.6049764680E-01 + 4.3395136610E-03 -5.3157115250E-02 -2.2541782673E-02 + -4.8988755496E-02 -9.3745515787E-02 4.1176970954E-02 + -1.1062514567E-01 3.1856772498E-02 5.6063404696E-02 + 1.6676762487E-02 3.0225602423E-02 4.5560830031E-03 + -1.9641487231E-02 -4.0161302254E-02 2.4363769350E-02 + 8.5079748688E-02 1.8546734046E-01 3.9464380016E-01 + -6.8010385051E-03 5.7149579128E-02 -6.3975769287E-02 + -5.4417221274E-02 1.7795512403E-02 4.2851890894E-01 + 2.3733113081E-02 2.0640439721E-02 4.4358046363E-02 + 3.7749142538E-02 -1.8613817743E-01 1.8274027143E-01 + 9.0971628931E-02 8.7512705118E-02 -2.1851461695E-01 + -1.9391255566E-01 -2.1936375338E-01 -4.0013740189E-02 + 1.1114587756E-02 6.3285792021E-03 9.9040456222E-02 + -5.4796435966E-02 -1.3088696714E-01 1.0533573607E-01 + 7.5236866608E-02 -1.8853100333E-01 1.6795942192E-01 + 2.6007343148E-02 -1.4346402672E-01 1.1198555029E-01 + 7.9587272371E-02 -2.5478949907E-02 1.1345555265E-02 + -2.2585065428E-02 5.3344023792E-02 5.4309114357E-03 + -6.3796203890E-02 -1.1386534128E-01 1.0751874935E-01 + -8.6505988048E-02 1.0146070822E-01 1.8235218952E-01 + -1.3371167989E-03 -1.2633700563E-01 -7.4160187789E-02 + 6.9209947320E-02 4.1285117656E-02 -1.3606740158E-02 + 2.3351894869E-03 -3.6015474284E-02 1.0451662398E-01 + -5.2940615220E-02 1.6596271920E-01 -1.4170478570E-02 + -3.9355400241E-02 -4.2027331253E-03 3.0639031000E-02 + -8.4350818034E-02 -1.2984748677E-01 -3.0250152562E-01 + 6.0594355871E-02 -2.9329576469E-02 5.2668948075E-02 + 2.5725755853E-01 1.3963210705E-02 -2.8336847364E-02 + -1.3341005860E-01 1.5766909623E-02 -1.8393436724E-02 + 3.1501392711E-02 1.5356377032E-01 4.7697525080E-02 + -1.1595657710E-01 -2.8258742746E-01 2.1657582517E-01 + -6.0719272258E-03 1.0425149842E-01 -2.0686580459E-01 + -4.6226001165E-02 -1.1208995014E-02 1.0114656371E-01 + -1.2153617372E-01 -6.3720520301E-02 -1.1885421975E-01 + -2.7249609410E-01 -1.1546992903E-01 1.6689080877E-01 + 8.3006957675E-02 -1.0579165172E-01 1.0633558953E-01 + 4.1214840961E-02 -3.6982985519E-02 2.5873330857E-02 + 1.1268311418E-01 -1.7238217430E-01 -1.0596663134E-01 + -1.0553962653E-01 1.1598393956E-03 1.1216794616E-01 + 2.0382876609E-02 1.0497053606E-01 -9.1225932796E-04 + -3.7367020714E-02 4.1620666486E-01 2.5421798545E-01 + 9.7057546360E-02 -1.5644400956E-01 4.7513649734E-02 + -1.1766362341E-01 -1.4414904185E-01 -9.5022519165E-02 + 7.3040244839E-02 5.5811172133E-03 -2.0524262516E-01 + -5.5153687284E-01 8.8262310650E-02 3.3597569130E-01 + 5.7925037625E-02 2.7287969887E-02 -9.0417507114E-02 + -2.3024215433E-02 5.7358530391E-02 -1.7260329653E-01 + 1.9109675891E-01 5.0469367894E-02 -3.2589616927E-01 + 8.4763142992E-02 -5.3582541872E-02 -5.8473470555E-02 + 1.5351947257E-01 6.0518807585E-02 7.4458238124E-02 + -1.5814303804E-01 -2.7923860651E-01 -4.8049616464E-01 + -1.1581292612E-01 1.0233507321E-02 8.2253680788E-02 + -8.5830123074E-02 6.6752509810E-02 -4.7982772575E-01 + 4.8473332494E-01 1.1119592292E-01 -1.8059471238E-01 + 6.5849888173E-01 3.0212934132E-02 -2.0343742425E-01 + -2.3952153665E-01 6.3634080144E-03 2.3106724099E-01 + -2.1529462500E-01 -3.2958769833E-02 1.3920686973E-02 + 3.1469882637E-01 -3.3575885358E-01 -2.6918691839E-01 + 1.4027780624E-01 2.0870497429E-01 -9.9072223733E-02 + -3.7727766034E-03 1.3117440029E-01 -2.9118137197E-01 + 1.9071115318E-02 3.0190611963E-01 7.9502037065E-02 + -1.3386046077E-01 9.1380976020E-02 9.1720723032E-02 + -2.0640285184E-02 -5.9229074818E-02 -1.0522470387E-01 +:STRIO: + -2.7861793092E+02 9.3695732904E+00 4.1772948816E+00 + 9.3695732904E+00 -1.3822816975E+02 2.7316542502E+01 + 4.1772948816E+00 2.7316542502E+01 -2.3205665505E+02 +:STRESS: + -2.3480812202E+02 7.9824075206E-01 7.1989914233E+00 + 7.9824075206E-01 -2.6301743457E+02 -4.0924670947E+00 + 7.1989914233E+00 -4.0924670947E+00 -2.5482176734E+02 +:PRESIO: 2.1630091857E+02 +:PRES: 2.5088244131E+02 +:PRESIG: 2.1900468005E+02 +:MIND: +H - H: 7.8130247608E-01 +O - O: 2.7950922159E+00 +H - O: 1.1871082810E+00 +:MDSTEP: 50 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50141.0454352819 +:TEN: -2.4714784019E+01 +:KEN: 2.3524035924E-01 +:KENIG: 2.3818086373E-01 +:FEN: -2.4950024378E+01 +:UEN: -2.4712139677E+01 +:TSEN: -2.3788470086E-01 +:TENX: -2.4692413653E+01 +:R: + 1.1463562877E+01 2.3026218393E+00 5.5136012120E-01 + 3.9756849065E+00 2.5089119696E+00 1.1939704354E+01 + 1.0238985178E+01 5.0991445315E-01 9.2577304775E+00 + 1.0594416890E+01 4.4783736425E+00 8.9435389981E+00 + 4.8356728385E+00 6.4796858212E+00 1.0795950345E+01 + 6.2098230585E+00 5.5316544027E+00 1.0768396038E+01 + 9.0956712688E+00 7.3726888424E+00 1.1190904893E+01 + 4.6006410223E+00 9.4110453321E+00 1.1486667517E+01 + 9.7727104721E+00 9.1468189244E+00 1.0285418739E+01 + 9.9423535965E+00 8.4807587271E-01 4.8132627178E-01 + 3.7024864624E+00 1.2665928023E+00 1.4759202034E+00 + 8.5214009944E+00 1.1962100414E+00 2.6960532540E+00 + 2.5404759947E+00 4.9323469939E+00 3.9761362966E+00 + 6.5107532837E+00 5.6554741842E+00 2.7157369099E+00 + 5.1016294992E+00 7.6172300496E+00 1.0457600559E+00 + 1.1789969825E+01 6.7223682760E+00 1.7910829845E+00 + 2.1708424495E+00 1.1480468975E+01 2.6657754955E+00 + 7.1620076548E+00 8.9247299185E+00 1.2650330466E+00 + 1.4565096016E+00 1.1461907830E+01 6.8786634763E+00 + 5.8817631560E+00 2.1295503815E+00 5.1836370191E+00 + 6.1331445035E+00 3.1454431869E-01 6.0197078256E+00 + 2.1463442316E+00 4.3979816045E+00 5.6136386868E+00 + 3.9015398108E+00 5.5518998579E+00 5.1826850858E+00 + 8.1838400770E+00 5.0840566662E+00 6.3601116950E+00 + 1.1397454307E+01 9.6672326819E+00 7.1631079945E+00 + 3.9741139026E+00 8.4107806165E+00 5.8612783322E+00 + 6.5087409846E+00 9.3277260394E+00 6.4671843469E+00 + 1.7008380618E+00 9.5861493816E+00 1.5618894041E+00 + 1.6681092661E+00 1.0214339489E+01 3.8036476450E-01 + 1.0448760485E+01 1.0875975346E+01 9.5098514330E+00 + 1.2504654943E+00 3.5564574518E+00 9.8710472408E+00 + 2.9439484999E+00 3.2566031650E+00 9.4073292750E+00 + 8.1392724140E+00 2.9554174133E+00 9.9370701081E+00 + 9.4921920493E+00 5.8274519999E+00 1.0570883316E+01 + 2.1321349508E+00 8.1431274426E+00 9.8014726288E+00 + 8.9633880691E+00 6.5893760934E+00 9.3173762000E+00 + 5.9535411805E-01 1.1182246738E+01 2.1167505910E+00 + 6.2739633350E+00 2.4244280227E-01 2.2754001322E+00 + 6.7862864237E+00 1.1556469502E+01 1.2118074194E+00 + 1.0331711269E+01 1.7182194293E+00 3.1515552081E+00 + 3.0811128215E+00 1.4668433855E+00 2.8909341939E+00 + 7.9705672867E+00 2.5263797314E+00 2.1609231931E+00 + 2.6624873192E-01 6.1397578213E+00 3.5757912068E+00 + 6.0822912978E+00 7.4808604764E+00 3.3989993693E+00 + 1.0042482789E+01 5.7898238102E+00 5.2324147391E+00 + 1.0323834412E+01 1.1993010387E+01 6.5902500990E+00 + 3.6845182168E+00 1.0580612652E+01 6.5020354727E+00 + 8.3768433584E+00 9.7668971870E+00 8.8642260709E+00 + 3.1987569692E+00 2.2379801125E+00 7.3750137968E+00 + 3.2372756372E+00 2.8402278926E+00 6.7824921287E+00 + 9.4325191250E+00 3.0289227892E+00 7.0558982847E+00 + 1.1924003429E+01 5.6356603626E+00 7.0122122584E+00 + 6.2158293812E+00 7.7407005321E+00 5.1177111649E+00 + 6.7048659047E+00 7.1376341283E+00 6.4491128191E+00 + 1.9447707512E-01 2.7402348024E-01 5.2206188132E-01 + 3.7476018756E+00 1.1956486733E+01 2.5216510926E-01 + 8.1086353076E+00 1.1692259327E+01 1.1679346518E+01 + 1.1616089047E+01 4.2572435543E+00 2.6056981503E-01 + 3.8214863027E+00 3.8143119933E+00 5.9948464062E-01 + 7.4590445931E+00 4.1456222584E+00 1.6585471315E-01 + 2.5314752390E-01 8.3351853105E+00 5.7110769858E-01 + 2.9910120177E+00 7.8922138647E+00 5.0357274299E-01 + 8.1381519176E+00 7.5760172875E+00 1.1897687032E+01 + 1.1991417625E+01 1.1697795906E+01 4.9126650299E+00 + 4.3800076394E+00 1.1946592006E+01 4.5950449945E+00 + 7.5450006137E+00 1.4979907975E-01 4.8091780115E+00 + 1.1773930564E+01 3.9249463992E+00 4.5086929503E+00 + 3.8148973884E+00 3.6546499020E+00 3.4764350582E+00 + 8.1856027219E+00 4.5519935117E+00 4.9443961139E+00 + 3.7774931828E-01 8.0688178184E+00 4.6425799806E+00 + 4.1336169308E+00 8.6340479964E+00 4.2677860404E+00 + 7.7007624019E+00 8.1304728988E+00 4.3994034217E+00 + 1.1943721632E+01 1.1864516974E+01 9.4078962538E+00 + 4.7446382156E+00 4.1488629518E-01 7.6325851612E+00 + 8.8105420670E+00 1.5776302123E-01 7.8532460879E+00 + 1.1832206881E+01 3.7134916992E+00 8.4661740653E+00 + 3.8912391149E+00 4.2733328934E+00 8.0641829725E+00 + 7.5687688607E+00 4.0528624517E+00 8.8289755561E+00 + 3.8146629540E-01 7.0613585043E+00 8.3410478298E+00 + 4.3572776184E+00 7.8292173297E+00 8.3306508154E+00 + 7.8602314453E+00 8.0914855766E+00 8.2839841629E+00 +:V: + -3.5694680856E-03 -3.2886953239E-03 7.0797888062E-03 + 3.6346274317E-04 1.1047105468E-02 -2.1094564272E-03 + 1.0151518786E-02 1.6204523185E-03 -9.7792228829E-03 + -1.0639341419E-02 4.7994834369E-05 -7.1437058978E-03 + 2.8731250221E-03 6.2518543653E-03 -1.0180873394E-03 + -1.0396935259E-02 -2.4464676814E-03 -1.8021277709E-03 + -6.3216270018E-04 -1.0849689176E-02 -5.3563931936E-03 + 5.6927777489E-03 -5.7642213271E-04 -3.0744742885E-03 + 1.0558093115E-02 6.0270650482E-03 -1.0206847480E-02 + -1.0596130179E-02 -1.5750136190E-03 -1.0945924508E-02 + -1.2712134101E-03 -1.2903406536E-04 -7.2722883047E-03 + 5.0551235055E-03 3.9610199736E-03 -9.9731456624E-03 + 1.4451958942E-02 -1.0568639277E-03 2.5586250086E-03 + 1.1682967271E-02 -3.4901205622E-03 -4.1351990056E-05 + -1.2242534377E-02 1.3626781483E-02 -1.4347294480E-02 + -1.4595703279E-03 -1.2592851194E-02 -7.9991660076E-03 + -8.8155521592E-03 1.0798449293E-02 -2.1275662537E-03 + -5.2788696437E-03 -2.8980987027E-03 -7.9630424492E-03 + 8.2470671760E-03 -9.2065722707E-03 -4.2948242045E-03 + 8.2208937695E-03 1.2491013317E-03 -9.2833742529E-03 + -1.6333579714E-02 -5.9232516831E-04 -8.7739187267E-03 + 1.1572161517E-02 -4.2226448328E-03 -7.6446087876E-03 + -1.7311808277E-03 1.0244010532E-03 -9.6653731253E-03 + 3.6506598395E-03 -1.2858852139E-03 -1.4463577695E-04 + -1.7466000320E-03 -2.4860553469E-04 4.6814366846E-04 + -2.8232235962E-03 -1.6505576135E-03 4.9826362657E-03 + -7.1730225397E-03 1.2727759473E-03 -4.2088996210E-03 + 1.1039973115E-02 -2.1121452535E-03 1.4780551563E-02 + -1.3251140529E-02 -2.4566046875E-03 2.9619188617E-03 + 1.4665246223E-02 -7.0602441856E-03 -1.4275601007E-02 + 1.0728817979E-02 7.8709753987E-04 -1.3391856435E-02 + -6.0994977992E-03 1.2725113926E-03 -5.1795937676E-03 + 8.0049101442E-04 -1.4540388374E-03 -4.9317206257E-03 + -1.1679115645E-02 -2.2507107208E-03 -9.9334399390E-04 + -8.2769480821E-03 6.9031864821E-03 -9.5268577786E-03 + 5.2166067484E-03 -5.0883767041E-04 -1.2054392828E-02 + 2.9644338598E-03 7.0261514414E-04 -5.9604584543E-03 + 1.3064083120E-02 6.5679630320E-03 -8.1485242511E-03 + -7.1446377043E-03 4.5274855235E-03 -7.4526141537E-03 + -7.1322303823E-03 -4.3937532642E-03 7.1002214180E-04 + -6.8071117449E-03 -1.4525277126E-02 -4.5778411212E-03 + 2.4491395782E-06 2.7597615467E-03 -4.7410875413E-03 + 2.1675216790E-04 -1.0572375210E-03 1.0660604364E-03 + 1.2117080255E-02 1.6694727304E-03 -3.0928174868E-03 + 1.1927552227E-02 -2.1181633167E-03 1.0694672417E-02 + -5.4937949090E-03 8.2195839518E-03 -2.1058723338E-03 + -4.8795176857E-03 -3.8811850179E-03 -4.2413418838E-03 + 1.7421949885E-03 -8.7380661061E-03 8.6219541720E-03 + 9.7206314825E-03 -8.4448279643E-03 6.0152676796E-03 + -9.2403363402E-04 9.0067298431E-04 -8.4494993592E-03 + 6.6761008446E-03 1.8916766351E-03 9.9106488513E-04 + -2.5104467865E-03 -7.2162732071E-03 -4.2631830874E-03 + 1.1403267467E-02 1.7214072339E-03 -5.9541416910E-03 + -5.7694416224E-03 1.2933076887E-03 -4.8208433503E-03 + 1.2403106190E-03 1.0662598299E-03 1.3376260606E-03 + -6.7397740418E-04 -1.1158857942E-03 1.3463452976E-04 + -3.1858870465E-04 -9.5629776070E-04 -1.4552204621E-03 + -2.2842039502E-03 2.8936159713E-03 1.5248091672E-03 + -9.6079135732E-04 -4.5427975955E-04 1.9241414033E-03 + -2.3477504367E-03 3.9418149759E-04 2.3610705001E-04 + 7.0870363266E-04 6.8195669840E-04 1.2797802126E-03 + -4.6273800298E-03 -9.5452459870E-04 1.9693798073E-03 + -1.4519441767E-03 -2.4181633577E-03 3.7561995331E-04 + 5.5361373485E-05 -1.2108077055E-03 3.2729381230E-03 + 1.3159259666E-03 1.3680958028E-04 2.1198752364E-03 + -2.1425926836E-03 3.9721662223E-05 2.7726369372E-03 + -1.2196478962E-03 -8.1448818852E-04 1.3666282584E-03 + -4.8794278083E-04 -1.7484630464E-04 -2.7268201864E-03 + 5.4133873532E-04 1.8847657178E-03 2.7093149897E-03 + 1.7204980227E-03 4.2142197931E-04 2.5949398750E-03 + -1.6446173195E-04 3.4879515198E-03 -1.2137892655E-03 + -1.1788957515E-03 7.0674677198E-04 6.0539639359E-04 + 2.4386521125E-04 -1.0046169758E-03 5.6330084834E-03 + 3.2204310968E-03 2.4896814640E-03 -1.9768982559E-03 + 4.3436906606E-03 1.2381781069E-03 -1.1649634069E-03 + -2.4074752319E-04 -2.1531721391E-03 3.3685526707E-04 + 7.8874144799E-06 2.3113263939E-03 -5.0028710075E-04 + -2.0794722891E-03 5.4721133960E-04 2.5672505496E-03 + 1.7302100534E-03 -3.4650486068E-03 1.0592173531E-03 + 1.5402119352E-03 -6.5680555937E-04 5.7429399852E-04 + -2.8275812456E-04 3.7524288962E-04 8.7902007384E-04 +:F: + -3.6349115571E-02 -3.3856551327E-02 7.8941738926E-02 + 6.9820573089E-03 -4.2996660859E-01 -2.3381548644E-01 + -1.9700481504E-01 3.1576160515E-01 6.2986584594E-02 + -3.5950135245E-01 3.0716849230E-01 1.6973248007E-01 + -1.5598943837E-01 2.5933901424E-01 2.4629621636E-02 + 1.7467049784E-01 -5.0087694036E-02 1.1349501949E-02 + 5.3551137204E-01 -4.0626575158E-02 -3.0728465510E-01 + -7.5861235021E-02 -8.0268014834E-02 1.5125079508E-02 + -6.1016004202E-02 -1.6131655486E-01 1.6155172069E-02 + 8.0042150679E-02 1.0679474616E-01 5.8698764817E-02 + 8.3603079415E-02 1.0147660384E-01 2.9356575138E-02 + 1.0081378070E-02 -1.4515854376E-01 4.2845497220E-02 + -1.3578652981E-01 1.1543183202E-01 -7.4966052087E-02 + 6.1881426129E-02 1.2783580420E-02 3.4275033130E-02 + 6.3290369718E-02 -3.1905036399E-02 -2.4321115905E-03 + -3.9049173821E-03 7.4643093661E-02 -3.1014575620E-02 + 9.2181961411E-02 1.8473728069E-02 7.0499658997E-02 + -1.2583069814E-01 1.4682510340E-01 1.6810582363E-01 + -1.6782460970E-04 -4.8203314024E-02 -2.6064846249E-02 + -4.4213437496E-02 -9.0057789482E-02 4.2035860018E-02 + -9.0409707917E-02 3.4188327715E-02 4.2635273891E-02 + 4.0421498342E-03 2.3233812154E-02 9.9027815146E-03 + -2.4562929292E-03 -3.2263712898E-02 3.1892997961E-02 + 8.6232422270E-02 1.8843299960E-01 4.0207060512E-01 + -9.9787578193E-03 5.6467679281E-02 -6.1261950199E-02 + -4.7064381846E-02 1.5823548421E-02 3.9923701877E-01 + 1.5625283897E-02 1.9975094710E-02 4.8843186294E-02 + 4.2793939474E-02 -1.9394724417E-01 1.5669492352E-01 + 7.7043457910E-02 7.7059165960E-02 -2.1882102451E-01 + -2.1554404193E-01 -2.2903922809E-01 -4.8841685027E-02 + 9.4498204950E-04 1.2518767483E-02 8.5650162852E-02 + -3.4654803679E-02 -1.2916273532E-01 9.2323200877E-02 + 8.4964702746E-02 -1.9538507114E-01 1.7067039794E-01 + 1.2452866424E-02 -1.6017415045E-01 1.0521085546E-01 + 7.2420948147E-02 -3.2291101420E-02 6.5257769655E-03 + -1.2648756934E-02 5.1138856872E-02 2.1050725674E-02 + -7.6738959045E-02 -1.2386888369E-01 1.1265064540E-01 + -8.3879894916E-02 1.0617712690E-01 1.8501672116E-01 + -8.9914604268E-03 -1.3050440989E-01 -8.2708189069E-02 + 8.2231863303E-02 4.6314445014E-02 -9.7903008964E-03 + 1.4600236200E-02 -8.7934184895E-03 1.1159023337E-01 + -5.8899231705E-02 1.7197150195E-01 -1.3643222605E-02 + -4.8679213115E-02 -3.2493828456E-04 2.9293235647E-02 + -1.1120427306E-01 -1.3563484554E-01 -3.1532339981E-01 + 5.9062269878E-02 -3.5593027274E-02 4.1025690972E-02 + 2.5782017319E-01 2.5340065173E-02 -4.9486196818E-02 + -1.3024610762E-01 2.0281431917E-02 -1.7190040330E-02 + 3.1012293854E-02 1.6129047660E-01 4.3014906277E-02 + -1.0875146792E-01 -2.6960287822E-01 2.1617490208E-01 + -1.6276632784E-02 1.0777450600E-01 -2.0235049536E-01 + -4.8066124355E-02 -1.5605087305E-02 9.7485224120E-02 + -1.2356315899E-01 -5.5929164892E-02 -1.0851572514E-01 + -3.1436888742E-01 -1.1726163022E-01 1.7657879749E-01 + 7.3713073243E-02 -1.0932142930E-01 1.2186847323E-01 + 2.4164800415E-02 -2.3158092090E-02 2.4162979766E-02 + 1.1559161140E-01 -1.6902133797E-01 -1.0541557445E-01 + -1.2362350333E-01 -3.9055260529E-03 1.1817267255E-01 + 2.3411402315E-02 9.3106369720E-02 7.2912009730E-03 + -4.3098952299E-02 4.4088734895E-01 2.8362071381E-01 + 9.0869684340E-02 -1.4776861539E-01 4.1370030936E-02 + -1.1343287527E-01 -1.4741525866E-01 -7.6910056743E-02 + 6.1825109027E-02 4.4240348202E-03 -2.0622700044E-01 + -5.2016515123E-01 1.0596462230E-01 3.2095425779E-01 + 5.8747551148E-02 2.5151324481E-02 -8.8077826076E-02 + -3.3490390083E-02 5.2742932540E-02 -1.7715622201E-01 + 1.9982714210E-01 5.5884870412E-02 -3.2470387148E-01 + 8.2999055741E-02 -5.2826136250E-02 -4.9041021510E-02 + 1.5746391510E-01 3.8061033170E-02 6.1681960322E-02 + -1.5942706399E-01 -2.7664027074E-01 -4.9098537856E-01 + -1.2144994287E-01 1.3776859185E-02 9.3338273509E-02 + -6.2210832748E-02 5.5974780592E-02 -4.5494203394E-01 + 5.5751768105E-01 1.3451818522E-01 -1.9793270073E-01 + 7.0731070930E-01 4.7314980252E-02 -1.8041529158E-01 + -2.4345098601E-01 -8.4462177227E-03 2.4550094368E-01 + -2.2610831571E-01 -4.3382947826E-02 2.8229092581E-02 + 3.0905582485E-01 -3.2685009530E-01 -2.4102226778E-01 + 1.2502521766E-01 1.8102038137E-01 -1.0231388282E-01 + -8.5829682896E-03 1.3624320470E-01 -2.9413458921E-01 + 2.0972861484E-02 2.9112361956E-01 6.8902629219E-02 + -1.3341723667E-01 9.2800460237E-02 9.1400650743E-02 + -3.1481779960E-02 -6.0116475448E-02 -1.2398185998E-01 +:STRIO: + -2.7751678258E+02 1.0363637654E+01 2.8496895910E+00 + 1.0363637654E+01 -1.3864765824E+02 2.7804424288E+01 + 2.8496895910E+00 2.7804424288E+01 -2.3258340716E+02 +:STRESS: + -2.3735716346E+02 1.5250301393E+00 5.0192383078E+00 + 1.5250301393E+00 -2.6283092314E+02 -4.7793773960E+00 + 5.0192383078E+00 -4.7793773960E+00 -2.5542764942E+02 +:PRESIO: 2.1624928266E+02 +:PRES: 2.5187191200E+02 +:PRESIG: 2.1895239869E+02 +:MIND: +H - H: 8.4573518525E-01 +O - O: 2.7742902981E+00 +H - O: 1.2073635563E+00 +:MDSTEP: 51 +:MDTM: 19.02 +:TWIST: 0 +:TEL: 50000 +:TIO: 50159.4975605567 +:TEN: -2.4718848618E+01 +:KEN: 2.3532692873E-01 +:KENIG: 2.3826851534E-01 +:FEN: -2.4954175547E+01 +:UEN: -2.4716888550E+01 +:TSEN: -2.3728699712E-01 +:TENX: -2.4697214035E+01 +:R: + 1.1448705977E+01 2.2889327226E+00 5.8084367201E-01 + 3.9772053535E+00 2.5536298113E+00 1.1930430121E+01 + 1.0280538851E+01 5.1735566855E-01 9.2174056236E+00 + 1.0549549063E+01 4.4792872185E+00 8.9143697261E+00 + 4.8472002362E+00 6.5061628360E+00 1.0791794303E+01 + 6.1672017423E+00 5.5214130787E+00 1.0760964322E+01 + 9.0943014814E+00 7.3276926837E+00 1.1168022161E+01 + 4.6240240964E+00 9.4084729731E+00 1.1473978964E+01 + 9.8162632785E+00 9.1713865503E+00 1.0243215152E+01 + 9.8986876574E+00 8.4180622531E-01 4.3616302598E-01 + 3.6974201170E+00 1.2662949844E+00 1.4458920599E+00 + 8.5423451623E+00 1.2122649178E+00 2.6548789686E+00 + 2.5999695904E+00 4.9282418199E+00 3.9865507170E+00 + 6.5592474478E+00 5.6410600232E+00 2.7156455508E+00 + 5.0511109015E+00 7.6735504251E+00 9.8637790544E-01 + 1.1783920283E+01 6.6704263110E+00 1.7579061302E+00 + 2.1345737148E+00 1.1525201515E+01 2.6571346224E+00 + 7.1398680983E+00 8.9130778364E+00 1.2324691521E+00 + 1.4906398200E+00 1.1423694099E+01 6.8608286159E+00 + 5.9156825372E+00 2.1345101921E+00 5.1453154783E+00 + 6.0653373104E+00 3.1217254715E-01 5.9834960692E+00 + 2.1942452008E+00 4.3805602044E+00 5.5820244099E+00 + 3.8943695763E+00 5.5560642615E+00 5.1427590291E+00 + 8.1991490965E+00 5.0791735977E+00 6.3604489555E+00 + 1.1390202751E+01 9.6663352554E+00 7.1649028240E+00 + 3.9623204057E+00 8.4039865896E+00 5.8828282882E+00 + 6.4790916936E+00 9.3330399344E+00 6.4498794386E+00 + 1.7466267581E+00 9.5769568162E+00 1.6234236492E+00 + 1.6134485480E+00 1.0204352154E+01 3.9211339339E-01 + 1.0508951134E+01 1.0846223322E+01 9.4506579666E+00 + 1.2948690651E+00 3.5597440046E+00 9.8158242003E+00 + 2.9186249778E+00 3.2615688399E+00 9.3861083363E+00 + 8.1427830171E+00 2.9489450845E+00 9.9170573528E+00 + 9.4438868417E+00 5.8177645877E+00 1.0567017230E+01 + 2.0980492423E+00 8.1716212225E+00 9.7620607766E+00 + 8.9849476324E+00 6.5873892892E+00 9.2675379142E+00 + 6.0744385781E-01 1.1184866211E+01 2.0923453454E+00 + 6.3278340012E+00 2.6987154619E-01 2.2421079794E+00 + 6.7566973072E+00 1.1574902812E+01 1.1807721588E+00 + 1.0302385827E+01 1.7001436157E+00 3.1544708578E+00 + 3.0529754719E+00 1.4067098450E+00 2.8722484624E+00 + 7.9704403319E+00 2.5382013167E+00 2.1412703772E+00 + 2.6703246086E-01 6.1353816719E+00 3.5802712950E+00 + 6.1321791799E+00 7.4874539176E+00 3.3854657689E+00 + 1.0091982610E+01 5.7809749157E+00 5.2767702877E+00 + 1.0301698349E+01 2.6489006095E-02 6.5814197339E+00 + 3.6640211072E+00 1.0564597517E+01 6.4844426062E+00 + 8.3841256405E+00 9.7311099826E+00 8.9000082745E+00 + 3.2387328218E+00 2.2024035545E+00 7.4004112277E+00 + 3.2334136258E+00 2.8442061911E+00 6.7470527710E+00 + 9.4600363906E+00 3.0367151992E+00 7.0602267227E+00 + 1.1913326309E+01 5.6056655319E+00 6.9943164371E+00 + 6.2622902636E+00 7.7475516695E+00 5.0934808570E+00 + 6.6811605561E+00 7.1427320506E+00 6.4294453424E+00 + 1.9961719932E-01 2.7842942681E-01 5.2760474637E-01 + 3.7448464792E+00 1.1951819099E+01 2.5269140888E-01 + 8.1072806012E+00 1.1688300530E+01 1.1673358692E+01 + 1.1606642695E+01 4.2692461074E+00 2.6688239660E-01 + 3.8174974253E+00 3.8125611323E+00 6.0753083065E-01 + 7.4493550186E+00 4.1472102873E+00 1.6684396731E-01 + 2.5604726786E-01 8.3379644049E+00 5.7638155276E-01 + 2.9718796523E+00 7.8882648469E+00 5.1166262466E-01 + 8.1319906139E+00 7.5660407311E+00 1.1899335582E+01 + 1.1991663952E+01 1.1692792330E+01 4.9261843252E+00 + 4.3854438056E+00 1.1947173649E+01 4.6037662216E+00 + 7.5361920128E+00 1.4997984302E-01 4.8205574703E+00 + 1.1768907352E+01 3.9215601495E+00 4.5143343922E+00 + 3.8129241679E+00 3.6539374500E+00 3.4651681458E+00 + 8.1877963472E+00 4.5597125852E+00 4.9554647924E+00 + 3.8483403918E-01 8.0705659161E+00 4.6533465262E+00 + 4.1329180754E+00 8.6484993360E+00 4.2626294550E+00 + 7.6960468803E+00 8.1334371953E+00 4.4018508682E+00 + 1.1944938117E+01 1.1860373216E+01 9.4311556797E+00 + 4.7578946846E+00 4.2518740382E-01 7.6244756718E+00 + 8.8284522438E+00 1.6287452812E-01 7.8484331409E+00 + 1.1831301099E+01 3.7044849956E+00 8.4674975249E+00 + 3.8913083902E+00 4.2829513917E+00 8.0620825485E+00 + 7.5601604191E+00 4.0551670140E+00 8.8395139772E+00 + 3.8863294037E-01 7.0471036504E+00 8.3454516053E+00 + 4.3636127162E+00 7.8265263213E+00 8.3330543204E+00 + 7.8590520223E+00 8.0930209103E+00 8.2875856731E+00 +:V: + -3.5983459335E-03 -3.2982855009E-03 7.1435455015E-03 + 4.0642324090E-04 1.0621692232E-02 -2.3932415064E-03 + 1.0011701229E-02 1.8918814407E-03 -9.7415222479E-03 + -1.0977055877E-02 2.9414101717E-04 -7.0044759586E-03 + 2.7859991558E-03 6.4031827522E-03 -1.0127207019E-03 + -1.0332908490E-02 -2.4710166235E-03 -1.8059527642E-03 + 1.3004041234E-04 -1.0967482567E-02 -5.8442676633E-03 + 5.6839570828E-03 -6.0431710601E-04 -3.0946800949E-03 + 1.0573064141E-02 5.9589384251E-03 -1.0206254585E-02 + -1.0586873121E-02 -1.5120282972E-03 -1.0925726668E-02 + -1.2179417828E-03 -5.1632050306E-05 -7.2307016819E-03 + 5.0874937050E-03 3.8730233649E-03 -9.9613153875E-03 + 1.4347753149E-02 -9.3568201750E-04 2.4960938456E-03 + 1.1727836769E-02 -3.4982547113E-03 -3.4784244126E-05 + -1.2197844203E-02 1.3619648998E-02 -1.4352601553E-02 + -1.4805024679E-03 -1.2590745974E-02 -8.0196346329E-03 + -8.7560551603E-03 1.0817332764E-02 -2.0569578558E-03 + -5.3688581059E-03 -2.7957702835E-03 -7.8608045263E-03 + 8.2733176881E-03 -9.2531729703E-03 -4.3069959307E-03 + 8.2121170001E-03 1.2542734645E-03 -9.2772759471E-03 + -1.6392512728E-02 -5.7735495498E-04 -8.7163896283E-03 + 1.1565835551E-02 -4.2094207730E-03 -7.6127076786E-03 + -1.7096092371E-03 1.0414306012E-03 -9.6304309211E-03 + 3.6911188738E-03 -1.1126716371E-03 2.6866542454E-04 + -1.7590837587E-03 -2.3253420870E-04 4.3171658429E-04 + -2.8871845857E-03 -1.6649365155E-03 5.3187385856E-03 + -7.1832633085E-03 1.3340705352E-03 -4.1688963430E-03 + 1.1109980502E-02 -2.2209326466E-03 1.4990961428E-02 + -1.3214849530E-02 -2.3707592771E-03 2.7656033961E-03 + 1.4530531763E-02 -7.3088774674E-03 -1.4302179432E-02 + 1.0754777196E-02 7.8960337360E-04 -1.3321974631E-02 + -6.1274286078E-03 1.1726715228E-03 -5.0846494532E-03 + 8.8756214832E-04 -1.6558953715E-03 -4.7811629495E-03 + -1.1642842252E-02 -2.4064413561E-03 -9.4627590485E-04 + -8.2490341800E-03 6.9084793931E-03 -9.5423220776E-03 + 5.2427726698E-03 -4.9802498896E-04 -1.2094916019E-02 + 2.8988933900E-03 6.1961832602E-04 -5.8561673369E-03 + 1.3007790753E-02 6.6691059961E-03 -8.0102538620E-03 + -7.1691608085E-03 4.4231891609E-03 -7.5253873612E-03 + -7.0893662092E-03 -4.3717502174E-03 7.0866909580E-04 + -6.8487378542E-03 -1.4548834979E-02 -4.4850951889E-03 + -4.1429748699E-05 2.8860533114E-03 -4.7591682544E-03 + 1.9372618448E-04 -1.0646429325E-03 1.0689550677E-03 + 1.2045522665E-02 1.5633435736E-03 -3.3595291020E-03 + 1.1997496064E-02 -2.1108819961E-03 1.0734075778E-02 + -5.3393458389E-03 8.2471544521E-03 -2.1684377133E-03 + -4.9906024088E-03 -3.8878449964E-03 -4.2316047704E-03 + 1.7628870637E-03 -8.6141202881E-03 8.6746363045E-03 + 9.6387334872E-03 -8.8625813573E-03 6.3316402713E-03 + -9.6787643799E-04 1.1302317229E-03 -8.8398532116E-03 + 6.6635187827E-03 1.8644047654E-03 1.0308591109E-03 + -2.5838949601E-03 -7.2514434288E-03 -4.3649063391E-03 + 1.1139976916E-02 1.6262858045E-03 -5.8072861478E-03 + -5.7517081952E-03 1.1762947974E-03 -4.7033556815E-03 + 1.2407301890E-03 1.0711543858E-03 1.3432986614E-03 + -6.6035863294E-04 -1.1383052988E-03 1.1357936536E-04 + -3.2754569159E-04 -9.5811274009E-04 -1.4551705208E-03 + -2.2861022019E-03 2.9092641917E-03 1.5296408436E-03 + -9.7189966665E-04 -3.9065837998E-04 1.9480424011E-03 + -2.3437934699E-03 3.7996252629E-04 2.4909562799E-04 + 6.7718541407E-04 6.7029537559E-04 1.2704063732E-03 + -4.6168426943E-03 -9.6737007243E-04 1.9577161219E-03 + -1.5498319886E-03 -2.3965168580E-03 4.5004840555E-04 + 5.8901279549E-05 -1.2071187161E-03 3.2693115687E-03 + 1.3014471113E-03 1.4085037513E-04 2.0963368781E-03 + -2.1161320986E-03 3.9933886212E-05 2.7470598321E-03 + -1.2152353576E-03 -8.2665527160E-04 1.3618851125E-03 + -4.6895855510E-04 -1.7883372745E-04 -2.7204306328E-03 + 5.2682053580E-04 1.8555080250E-03 2.6518214755E-03 + 1.7140814604E-03 4.2622392973E-04 2.6058494425E-03 + -1.7635041227E-04 3.4970515765E-03 -1.2659116274E-03 + -1.1105626134E-03 7.2783995108E-04 5.7997203208E-04 + 3.1943278060E-04 -1.0010776333E-03 5.6258169290E-03 + 3.2107794465E-03 2.4905122719E-03 -1.9404263785E-03 + 4.3225547056E-03 1.2388510665E-03 -1.1656880631E-03 + -2.0711292496E-04 -2.1973221081E-03 3.1284155905E-04 + 2.6513625271E-05 2.3431225656E-03 -5.0372024455E-04 + -2.0920515721E-03 5.6158446285E-04 2.5354295074E-03 + 1.7367024973E-03 -3.4413538465E-03 1.0698572090E-03 + 1.5288358075E-03 -6.4864903509E-04 5.8477663186E-04 + -2.8602097928E-04 3.6881875701E-04 8.6724542769E-04 +:F: + -5.2348351522E-03 2.5753139029E-02 1.5040486031E-02 + 6.8301603159E-02 -3.5526082817E-01 -2.6427819968E-01 + -7.8761589653E-02 1.6172268227E-01 3.0476852491E-02 + -2.1119345101E-01 1.2969601487E-01 9.6830281947E-02 + -6.4841482935E-03 -7.6404612074E-03 -1.2339835363E-02 + -3.2793156670E-02 1.3142267266E-02 -1.3250884008E-02 + 8.1937822569E-01 -1.3906148092E-01 -5.4432920095E-01 + 4.4756571738E-02 3.2308652311E-02 -4.2656108011E-02 + 5.8949873952E-02 2.4016332856E-02 1.2589352107E-02 + -3.4859582592E-02 9.2991415451E-03 6.8564971569E-03 + 1.4421404057E-02 3.6288857969E-02 6.4204337648E-02 + 3.3672013631E-02 -2.1812451434E-02 5.2152179230E-03 + -8.8424073030E-02 1.0257537653E-01 -4.2990156637E-02 + -1.3919281163E-02 -1.7755557443E-02 -2.2502818538E-02 + 4.9265066418E-02 -1.7728059586E-02 3.1935487746E-02 + -2.9296958438E-02 -3.6740264317E-02 1.6378004633E-02 + 3.7363060498E-02 -1.4246016740E-02 6.0626944805E-02 + -1.9608024483E-02 4.2706035083E-02 3.5006218634E-02 + 2.4396672945E-02 -9.5509567160E-03 1.6107991823E-02 + 6.3277407752E-03 9.5851212326E-02 -6.0227757242E-03 + 3.0097405300E-02 -6.0039926286E-03 8.3303088485E-02 + -4.6669058518E-02 1.1699820820E-02 6.7473122830E-02 + 4.5450158373E-02 5.9717782598E-02 5.6364386424E-02 + -2.4308133968E-02 1.2256978861E-01 3.3207457103E-01 + -7.4455256995E-03 -2.7261024594E-02 -4.6788480907E-03 + -5.8828911621E-02 -3.6872994601E-02 1.8394273930E-01 + -1.4345255683E-02 8.5390891473E-02 3.3595541678E-02 + 5.1541155372E-02 6.5423517175E-03 1.7675472949E-01 + 2.3336956065E-02 8.2011117522E-02 -1.3774282016E-01 + -6.3408673956E-02 -1.9321599121E-01 4.0386534612E-02 + 1.6033543499E-02 -1.0205498494E-02 7.4747334989E-02 + 1.6163329251E-03 -5.1540027879E-02 9.0288458855E-02 + 6.7444923519E-02 -1.5903526997E-01 1.1000174088E-01 + 8.3631272002E-02 -1.1019531610E-01 -1.8953681045E-02 + -4.0813370611E-04 2.2958996996E-02 -8.1331951059E-03 + 4.4949290261E-02 -3.0562088460E-02 -6.0288966800E-02 + -4.7660801002E-02 -2.5385458961E-02 8.8673370173E-02 + -5.1502373257E-02 5.5567294183E-02 8.2568653489E-02 + -1.5161613123E-02 -6.6941156337E-02 -2.6269965208E-02 + 1.3217156088E-02 4.6691601119E-03 5.4618331855E-03 + -7.0032799788E-02 6.3782196748E-03 6.5485937475E-02 + -1.9007635979E-02 4.4752681506E-02 -5.5933843746E-03 + 7.2120534778E-03 -9.9538683441E-03 -2.7046563300E-02 + -4.8709763690E-02 -5.7310565494E-02 -1.4979104360E-01 + 3.2751933110E-02 5.4266626323E-02 -8.6515631565E-05 + 3.1285486710E-02 1.3067832848E-03 -5.5875632640E-02 + -5.3729255598E-02 -2.1575258990E-02 4.5983862189E-02 + 9.9660215597E-04 8.2463293972E-02 2.7122126116E-02 + -6.3018627642E-02 -4.4914263083E-01 3.2917615050E-01 + -5.9052556624E-02 2.9732816439E-01 -4.6773866620E-01 + 7.6158527375E-03 -3.7944184682E-02 -2.9525523841E-02 + -2.1758557123E-05 1.3068122992E-02 -6.0511945333E-02 + -1.8400093107E-01 -5.6282154653E-02 1.0029467699E-01 + -2.6577177504E-02 -1.0192581631E-01 9.9792131542E-02 + -4.4978634556E-02 6.9205195810E-02 2.7008301423E-02 + 9.0996620110E-02 -1.2310706825E-01 -1.9442279864E-01 + 4.1710802991E-03 -1.0808116603E-03 -8.6105719731E-02 + -9.5332445789E-04 6.5214664079E-02 2.7986556281E-02 + -9.2852505861E-02 4.6614274191E-01 1.1981518252E-02 + 1.5532905747E-02 -6.1254007537E-02 1.3671674020E-01 + -3.4633608033E-01 -3.1739439054E-02 -8.2868903324E-02 + 1.8650925391E-01 -1.6500943364E-01 -7.0732181212E-04 + -8.2903496689E-01 2.5142742388E-01 7.2059996346E-01 + -1.0018104979E-02 5.2968855437E-02 -3.3604495660E-02 + -1.9906259090E-01 1.2950909441E-03 -2.0048767575E-01 + 2.1951793400E-01 -5.3747992019E-02 -9.5760261909E-02 + 5.5157148239E-03 -1.0121009420E-01 -4.7303930759E-02 + 1.2078285971E-01 -9.0526601100E-02 8.7196553595E-02 + -5.6987019936E-02 -1.7659521577E-01 -3.7822475879E-01 + -6.1214002322E-03 4.4861674810E-02 4.5915036918E-03 + -1.0190838917E-01 -2.8101928890E-03 -2.5396980535E-01 + 4.3157818289E-01 1.4772300769E-01 -1.7366935399E-01 + 3.5314780552E-01 2.4250976073E-02 -4.2407309686E-02 + 3.7929565232E-02 -3.3494218744E-02 3.1146036232E-01 + -1.6558222915E-01 2.6188577311E-02 -1.3341698210E-02 + 1.7047470444E-01 -2.4938328379E-01 -1.0489807550E-01 + 1.3748650393E-01 2.1758136423E-01 6.4679040146E-02 + -1.2400373199E-01 5.4664668390E-02 -2.0996008606E-01 + 3.3299604094E-02 1.1771691143E-01 5.8321066192E-02 + -6.0212369215E-02 3.6384715097E-02 4.4056744026E-02 + -8.4396540247E-03 -3.8568941575E-02 -6.1018087357E-02 +:STRIO: + -2.7667500806E+02 1.1170206116E+01 2.0033209493E+00 + 1.1170206116E+01 -1.3914361622E+02 2.8186890402E+01 + 2.0033209493E+00 2.8186890402E+01 -2.3316796577E+02 +:STRESS: + -2.4262030303E+02 9.0789005812E+00 9.6555065723E+00 + 9.0789005812E+00 -2.3752400339E+02 -1.0941659908E+01 + 9.6555065723E+00 -1.0941659908E+01 -2.6941668265E+02 +:PRESIO: 2.1632886335E+02 +:PRES: 2.4985366302E+02 +:PRESIG: 2.1903297414E+02 +:MIND: +H - H: 9.1586909061E-01 +O - O: 2.7535729103E+00 +H - O: 1.2319380328E+00 +:MDSTEP: 52 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 50000 +:TIO: 50073.8098246802 +:TEN: -2.4713837401E+01 +:KEN: 2.3492491849E-01 +:KENIG: 2.3786147997E-01 +:FEN: -2.4948762319E+01 +:UEN: -2.4711475322E+01 +:TSEN: -2.3728699712E-01 +:TENX: -2.4692349167E+01 +:R: + 1.1433810765E+01 2.2753507089E+00 6.1042491750E-01 + 3.9790453255E+00 2.5967350384E+00 1.1919916376E+01 + 1.0321764674E+01 5.2555704853E-01 9.1771848959E+00 + 1.0503655577E+01 4.4808056812E+00 8.8856240670E+00 + 4.8587082448E+00 6.5326290949E+00 1.0787576893E+01 + 6.1243877330E+00 5.5112233585E+00 1.0753463924E+01 + 9.0967464787E+00 7.2820066842E+00 1.1142582882E+01 + 4.6476375406E+00 9.4060486723E+00 1.1461079852E+01 + 9.8601314705E+00 9.1960890641E+00 1.0201030623E+01 + 9.8548184217E+00 8.3557400745E-01 3.9098936275E-01 + 3.6924161853E+00 1.2661658944E+00 1.4161347759E+00 + 8.5634657897E+00 1.2282332624E+00 2.6136903623E+00 + 2.6591071586E+00 4.9246105180E+00 3.9967746861E+00 + 6.6077222594E+00 5.6265496534E+00 2.7154493042E+00 + 5.0007743730E+00 7.7298410484E+00 9.2708880409E-01 + 1.1777728624E+01 6.6182645300E+00 1.7247744426E+00 + 2.0984449805E+00 1.1569909653E+01 2.6487680030E+00 + 7.1176164613E+00 8.9016137219E+00 1.2000377557E+00 + 1.5249156646E+00 1.1385400054E+01 6.8430520510E+00 + 5.9496631950E+00 2.1399210590E+00 5.1069299534E+00 + 5.9976067057E+00 3.0977058934E-01 5.9476383220E+00 + 2.2419737367E+00 4.3631769574E+00 5.5506947288E+00 + 3.8874042921E+00 5.5605106922E+00 5.1030580378E+00 + 8.2143592617E+00 5.0748567914E+00 6.3623330946E+00 + 1.1382909720E+01 9.6653100252E+00 7.1666775458E+00 + 3.9502418675E+00 8.3970144641E+00 5.9052551237E+00 + 6.4493477905E+00 9.3387565011E+00 6.4327147669E+00 + 1.7926984321E+00 9.5677861004E+00 1.6858387907E+00 + 1.5588452605E+00 1.0194737401E+01 4.0323153300E-01 + 1.0568902913E+01 1.0815543540E+01 9.3915970851E+00 + 1.3393889462E+00 3.5629861094E+00 9.7608974954E+00 + 2.8932852372E+00 3.2662991352E+00 9.3652879967E+00 + 8.1466110216E+00 2.9417260156E+00 9.8975381396E+00 + 9.3959258317E+00 5.8075548818E+00 1.0563059247E+01 + 2.0639296704E+00 8.2002486477E+00 9.7225740889E+00 + 9.0067367535E+00 6.5852582860E+00 9.2173721123E+00 + 6.1932296483E-01 1.1187369913E+01 2.0683301910E+00 + 6.3815153218E+00 2.9758480243E-01 2.2091691531E+00 + 6.7270098330E+00 1.1593041645E+01 1.1495854497E+00 + 1.0273094442E+01 1.6820725977E+00 3.1574146788E+00 + 3.0244855758E+00 1.3465496218E+00 2.8538501950E+00 + 7.9702247342E+00 2.5502424128E+00 2.1215730827E+00 + 2.6785051323E-01 6.1309550611E+00 3.5846296209E+00 + 6.1818869877E+00 7.4937866305E+00 3.3712218599E+00 + 1.0141681382E+01 5.7723704581E+00 5.3211670259E+00 + 1.0279687234E+01 6.0602894861E-02 6.5723208604E+00 + 3.6432545454E+00 1.0548466882E+01 6.4670474022E+00 + 8.3914193928E+00 9.6956732744E+00 8.9359503466E+00 + 3.2784526651E+00 2.1647018556E+00 7.4273655377E+00 + 3.2292729690E+00 2.8495729589E+00 6.7094017943E+00 + 9.4876149285E+00 3.0443381999E+00 7.0644217110E+00 + 1.1902639075E+01 5.5757034366E+00 6.9761220139E+00 + 6.3079377701E+00 7.7541471098E+00 5.0696949280E+00 + 6.6573092016E+00 7.1473600568E+00 6.4102241825E+00 + 2.0473577311E-01 2.8288007892E-01 5.3316864361E-01 + 3.7421418491E+00 1.1947074913E+01 2.5310421464E-01 + 8.1059270699E+00 1.1684337388E+01 1.1667314768E+01 + 1.1597186926E+01 4.2812981497E+00 2.7321730567E-01 + 3.8134503693E+00 3.8110819225E+00 6.1559159026E-01 + 7.4396654649E+00 4.1487638929E+00 1.6791430422E-01 + 2.5874667891E-01 8.3407274968E+00 5.8161176741E-01 + 2.9528386942E+00 7.8842153833E+00 5.1975967761E-01 + 8.1253374810E+00 7.5562022279E+00 1.1901408156E+01 + 1.1991904637E+01 1.1687815117E+01 4.9396965959E+00 + 4.3907683616E+00 1.1947756596E+01 4.6123780836E+00 + 7.5275038523E+00 1.5012926409E-01 4.8318914568E+00 + 1.1763882664E+01 3.9181113864E+00 4.5199533905E+00 + 3.8110199103E+00 3.6531712556E+00 3.4539417905E+00 + 8.1899586188E+00 4.5673353617E+00 4.9663221022E+00 + 3.9192181460E-01 8.0723419549E+00 4.6641258596E+00 + 4.1321588172E+00 8.6629625793E+00 4.2573191353E+00 + 7.6915799652E+00 8.1364908794E+00 4.4041987898E+00 + 1.1946362790E+01 1.1856239789E+01 9.4544120534E+00 + 4.7711858220E+00 4.3547853471E-01 7.6165411830E+00 + 8.8462821366E+00 1.6800618212E-01 7.8436078588E+00 + 1.1830494414E+01 3.6953236364E+00 8.4687607253E+00 + 3.8914583368E+00 4.2927064744E+00 8.0600180752E+00 + 7.5514712037E+00 4.0575057863E+00 8.8499391837E+00 + 3.9582582867E-01 7.0329044454E+00 8.3498937030E+00 + 4.3699184528E+00 7.8238541213E+00 8.3354859092E+00 + 7.8578665452E+00 8.0945350713E+00 8.2911547863E+00 +:V: + -3.6261148869E-03 -3.2871654007E-03 7.1989251511E-03 + 4.5946951863E-04 1.0164278350E-02 -2.6892948284E-03 + 9.8677026457E-03 2.1675550883E-03 -9.7104291768E-03 + -1.1290656450E-02 5.2046937079E-04 -6.8742325800E-03 + 2.6939651157E-03 6.5488050250E-03 -1.0073471930E-03 + -1.0255682284E-02 -2.4987925272E-03 -1.8014781085E-03 + 8.6819641982E-04 -1.1057100267E-02 -6.3214788094E-03 + 5.6686948124E-03 -6.3008932525E-04 -3.1042615279E-03 + 1.0589620603E-02 5.8761702782E-03 -1.0185410295E-02 + -1.0553640180E-02 -1.4448226730E-03 -1.0894613272E-02 + -1.1587676148E-03 2.9746641006E-05 -7.1832341048E-03 + 5.1142031125E-03 3.7800980131E-03 -9.9420618931E-03 + 1.4218695553E-02 -8.0400024682E-04 2.4143703597E-03 + 1.1763178834E-02 -3.5086694087E-03 -2.2335976883E-05 + -1.2114727096E-02 1.3596917172E-02 -1.4334237475E-02 + -1.5027317009E-03 -1.2579336096E-02 -8.0456319023E-03 + -8.6943302427E-03 1.0803542194E-02 -1.9852119730E-03 + -5.4486686811E-03 -2.6874791392E-03 -7.7495064926E-03 + 8.2862381908E-03 -9.2865651433E-03 -4.3176010860E-03 + 8.2050880484E-03 1.2675677119E-03 -9.2635993700E-03 + -1.6398772818E-02 -5.5663087128E-04 -8.6601119645E-03 + 1.1532777544E-02 -4.1957398352E-03 -7.5632435399E-03 + -1.6632120376E-03 1.0691690963E-03 -9.5763229924E-03 + 3.7246508302E-03 -9.4112629999E-04 6.8655957156E-04 + -1.7716335727E-03 -2.3122469026E-04 4.0221926831E-04 + -2.9467759314E-03 -1.6780307492E-03 5.6150776755E-03 + -7.1932696876E-03 1.3881710401E-03 -4.1259012661E-03 + 1.1172277966E-02 -2.3149485239E-03 1.5161094284E-02 + -1.3178496468E-02 -2.2951988285E-03 2.5823431980E-03 + 1.4367031384E-02 -7.5635027096E-03 -1.4325672988E-02 + 1.0754418838E-02 7.9792324695E-04 -1.3250711133E-02 + -6.1216322280E-03 1.0753822703E-03 -4.9998495459E-03 + 9.7905311385E-04 -1.8616947237E-03 -4.6224694196E-03 + -1.1598774942E-02 -2.5708463684E-03 -9.1168967119E-04 + -8.2245858550E-03 6.8982974684E-03 -9.5597787099E-03 + 5.2815417742E-03 -4.9222743566E-04 -1.2108954938E-02 + 2.8297170999E-03 5.2009924247E-04 -5.7374815854E-03 + 1.2947819471E-02 6.7673120042E-03 -7.8681554092E-03 + -7.1981525259E-03 4.3201599399E-03 -7.5934138262E-03 + -7.0377238669E-03 -4.3397358800E-03 7.1129153923E-04 + -6.8716217972E-03 -1.4528691696E-02 -4.3809712075E-03 + -8.7108994151E-05 3.0043354776E-03 -4.7688258103E-03 + 1.6243953413E-04 -1.0667074627E-03 1.0626827994E-03 + 1.1938122686E-02 1.4511519641E-03 -3.6299203489E-03 + 1.2046565765E-02 -2.1007776851E-03 1.0746663482E-02 + -5.1885963236E-03 8.2791320917E-03 -2.2534942513E-03 + -5.0935492256E-03 -3.8867177737E-03 -4.2129399134E-03 + 1.7785278948E-03 -8.4762808331E-03 8.7161222121E-03 + 9.5492925854E-03 -9.2447897396E-03 6.6346246115E-03 + -1.0200443972E-03 1.3592568706E-03 -9.2058656655E-03 + 6.6386416284E-03 1.8257290570E-03 1.0586878039E-03 + -2.6489951996E-03 -7.2656776774E-03 -4.4432262209E-03 + 1.0833911610E-02 1.5323622471E-03 -5.6457151606E-03 + -5.7421128489E-03 1.0612801724E-03 -4.5712438353E-03 + 1.2369326892E-03 1.0780271799E-03 1.3462800170E-03 + -6.4543266024E-04 -1.1580968573E-03 9.3121173170E-05 + -3.3785822010E-04 -9.6017414036E-04 -1.4549913445E-03 + -2.2852679547E-03 2.9201082022E-03 1.5336021099E-03 + -9.8327827761E-04 -3.2421272958E-04 1.9733439018E-03 + -2.3386026179E-03 3.6626878291E-04 2.6055860263E-04 + 6.4499154454E-04 6.5683522658E-04 1.2613950786E-03 + -4.6037121914E-03 -9.8019672485E-04 1.9450955230E-03 + -1.6407746106E-03 -2.3708347838E-03 5.2156615532E-04 + 6.2274345217E-05 -1.2024004708E-03 3.2633994410E-03 + 1.2829464807E-03 1.4391381143E-04 2.0696431508E-03 + -2.0876611210E-03 3.9881129219E-05 2.7219157965E-03 + -1.2104224079E-03 -8.3832254227E-04 1.3570773129E-03 + -4.4829874978E-04 -1.8645879529E-04 -2.7134477617E-03 + 5.1167174675E-04 1.8249146036E-03 2.5918404170E-03 + 1.7064036555E-03 4.3145458897E-04 2.6150735329E-03 + -1.8676931348E-04 3.5014186317E-03 -1.3134148736E-03 + -1.0327226090E-03 7.5140515562E-04 5.5329640563E-04 + 3.9850702892E-04 -9.9360096090E-04 5.6177623220E-03 + 3.1994367540E-03 2.4858138887E-03 -1.9008827723E-03 + 4.2952726867E-03 1.2380579698E-03 -1.1636397006E-03 + -1.7519736607E-04 -2.2378191151E-03 2.9267631874E-04 + 4.3139010597E-05 2.3689415836E-03 -5.0618909496E-04 + -2.1041213667E-03 5.7534104374E-04 2.5007370357E-03 + 1.7414734217E-03 -3.4165528854E-03 1.0780190122E-03 + 1.5163877219E-03 -6.4005873632E-04 5.9452486632E-04 + -2.9076588474E-04 3.6173544063E-04 8.5173621280E-04 +:F: + -4.1025198943E-02 -3.1953285910E-03 7.7243717683E-02 + 2.5571226889E-02 -4.6621817449E-01 -2.5952333360E-01 + -1.8552257769E-01 3.2630792692E-01 3.3039133824E-02 + -3.3647026760E-01 2.7204907563E-01 1.4046339008E-01 + -1.5935383625E-01 2.6084003728E-01 2.2745839441E-02 + 1.7875222822E-01 -6.0373966120E-02 2.2735395037E-02 + 4.9159437396E-01 -1.0780937702E-02 -2.9830092490E-01 + -7.6701667328E-02 -7.7569986327E-02 2.8271419393E-02 + -3.8540275599E-02 -1.7609667391E-01 3.3118628503E-02 + 1.0289568518E-01 1.1135549385E-01 5.7703308090E-02 + 9.1717821179E-02 1.0829666499E-01 2.6258767690E-02 + 9.4388816601E-03 -1.4653366698E-01 3.7458821212E-02 + -1.5301234567E-01 1.3210876702E-01 -1.0428793303E-01 + 6.6712446721E-02 2.2342865063E-03 4.4642534568E-02 + 1.0874418648E-01 -3.4237174731E-02 1.2895645631E-02 + -8.9258598489E-03 6.7720344395E-02 -5.5728873522E-02 + 7.9721389836E-02 -1.9453437562E-02 6.8555633965E-02 + -1.1757961523E-01 1.5201548446E-01 1.6936619482E-01 + -8.4881114410E-03 -4.1884744766E-02 -3.1279334564E-02 + -2.5800524607E-02 -7.3305845492E-02 3.8209221841E-02 + -2.7266839478E-02 4.3304593528E-02 2.4072412818E-02 + -2.1889399403E-02 1.6181793241E-02 2.6861270208E-02 + 3.8413517678E-02 -1.1335996888E-02 4.7935137078E-02 + 8.0725237319E-02 1.8306904408E-01 4.0994372015E-01 + -1.3348031402E-02 2.9784817944E-02 -4.8080484618E-02 + -4.4557961235E-02 1.5032344942E-02 3.3787686212E-01 + 2.6850438448E-03 9.5650175698E-03 4.6318191955E-02 + 4.9654889715E-02 -1.7163966297E-01 1.1267165100E-01 + 5.2477301654E-02 5.4213775388E-02 -1.9011007156E-01 + -2.3935918186E-01 -2.5281959536E-01 -6.9944170633E-02 + -2.5822004446E-02 2.4310999322E-02 6.3164608240E-02 + 1.3893205037E-02 -1.2225916669E-01 6.4656623069E-02 + 9.4302394342E-02 -2.0508821902E-01 1.7593198933E-01 + 4.5470002087E-03 -1.7976650750E-01 8.1189619366E-02 + 5.0851928996E-02 -4.6922613229E-02 -1.4752378259E-02 + 1.9449420355E-02 4.1283274194E-02 4.5645973468E-02 + -7.7674228885E-02 -1.5190364274E-01 1.2711493278E-01 + -6.6085425684E-02 1.1318711173E-01 1.7663741227E-01 + -3.0231600175E-02 -1.1981922460E-01 -8.8152072670E-02 + 8.4540729023E-02 5.5913644181E-02 -1.4070077439E-03 + 3.5215302429E-02 4.1780054955E-02 1.2327159309E-01 + -6.2090762567E-02 1.6287944854E-01 -7.5100863034E-03 + -6.2947008580E-02 7.1929082019E-03 1.4996365027E-02 + -1.5230013752E-01 -1.4329005039E-01 -3.2760825656E-01 + 4.4194241627E-02 -3.4523461252E-02 1.3309950414E-02 + 2.4101339665E-01 4.8472568880E-02 -9.3353128894E-02 + -1.2487393683E-01 2.6885814669E-02 -9.2311317885E-03 + 2.5283859603E-02 1.6969198004E-01 3.9181659497E-02 + -1.0404497852E-01 -2.2217888990E-01 2.0358453358E-01 + -3.2782460976E-02 1.0849537860E-01 -1.7483563319E-01 + -5.7472096318E-02 -3.2336612820E-02 7.8076511424E-02 + -1.1340788126E-01 -3.2179688978E-02 -7.4882313965E-02 + -3.6909981030E-01 -1.1192503747E-01 1.9162307494E-01 + 4.8514562402E-02 -1.0335956130E-01 1.3886206075E-01 + -1.6988399966E-02 2.0524061615E-02 5.9759774438E-03 + 1.2406176758E-01 -1.4844251414E-01 -9.4995004651E-02 + -1.4745911525E-01 -2.1527361571E-02 9.8470451734E-02 + 2.8177570029E-02 6.8120245920E-02 1.7563901444E-02 + -6.1121452478E-02 4.7399723780E-01 3.3183561717E-01 + 7.3549807502E-02 -1.3452310539E-01 2.3333550452E-02 + -1.1247336250E-01 -1.6270442619E-01 -5.2861542939E-02 + 2.9961485285E-02 -9.4259427217E-03 -1.9059383711E-01 + -4.4362188498E-01 1.2712774700E-01 2.8542057972E-01 + 5.7211415960E-02 2.1762012423E-02 -7.1911221201E-02 + -7.0765228532E-02 4.0975616735E-02 -1.9031201398E-01 + 1.9649126129E-01 5.2733683935E-02 -2.7757318701E-01 + 7.0606230910E-02 -5.7818465609E-02 -2.9736676466E-02 + 1.7388185469E-01 -1.5848608116E-02 2.9716229495E-02 + -1.6031244918E-01 -2.6759832793E-01 -4.8598963727E-01 + -1.1379365118E-01 2.6057879743E-02 1.0793855498E-01 + -4.3902538550E-02 4.0786696892E-02 -4.0770868921E-01 + 6.7419416299E-01 1.7984461157E-01 -2.0662459756E-01 + 7.6037230574E-01 8.8006466869E-02 -1.0926675578E-01 + -2.1967088544E-01 -4.9631916466E-02 2.5958773046E-01 + -2.4856664675E-01 -4.5752994108E-02 5.0122422758E-02 + 2.8123037625E-01 -3.0714616972E-01 -1.8173336849E-01 + 9.6906213841E-02 1.3086688933E-01 -9.6107644881E-02 + -3.2150297174E-02 1.3563435026E-01 -2.9666418375E-01 + 2.2274835653E-02 2.5546930897E-01 4.9603927808E-02 + -1.2575560231E-01 8.9202823803E-02 8.9530683334E-02 + -5.6574018781E-02 -6.3864584183E-02 -1.6366793503E-01 +:STRIO: + -2.7517547586E+02 1.1919245925E+01 1.3064583725E+00 + 1.1919245925E+01 -1.3929384609E+02 2.8461616691E+01 + 1.3064583725E+00 2.8461616691E+01 -2.3340860086E+02 +:STRESS: + -2.4511884782E+02 3.7082595283E+00 2.3839862551E+00 + 3.7082595283E+00 -2.6353245224E+02 -6.4154019100E+00 + 2.3839862551E+00 -6.4154019100E+00 -2.5913988196E+02 +:PRESIO: 2.1595930760E+02 +:PRES: 2.5593039401E+02 +:PRESIG: 2.1865879895E+02 +:MIND: +H - H: 9.9344803962E-01 +O - O: 2.7331960737E+00 +H - O: 1.2627883562E+00 +:MDSTEP: 53 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49813.7997664698 +:TEN: -2.4713724427E+01 +:KEN: 2.3370506240E-01 +:KENIG: 2.3662637568E-01 +:FEN: -2.4947429490E+01 +:UEN: -2.4710142493E+01 +:TSEN: -2.3728699712E-01 +:TENX: -2.4692109879E+01 +:R: + 1.1418724263E+01 2.2617535362E+00 6.4036636247E-01 + 3.9810043737E+00 2.6376708565E+00 1.1908194293E+01 + 1.0362127727E+01 5.3527760938E-01 9.1371171281E+00 + 1.0456194814E+01 4.4835906023E+00 8.8575316830E+00 + 4.8694746797E+00 6.5603101547E+00 1.0783465279E+01 + 6.0824049443E+00 5.5007523758E+00 1.0746069206E+01 + 9.1014799679E+00 7.2362695417E+00 1.1115754438E+01 + 4.6708944221E+00 9.4032632215E+00 1.1448312077E+01 + 9.9038211702E+00 9.2199723401E+00 1.0158999382E+01 + 9.8114272617E+00 8.2986003460E-01 3.4608337105E-01 + 3.6878391081E+00 1.2665409378E+00 1.3864991073E+00 + 8.5846307984E+00 1.2435198064E+00 2.5726752701E+00 + 2.7175336706E+00 4.9215941250E+00 4.0065133942E+00 + 6.6565086413E+00 5.6120493808E+00 2.7154608708E+00 + 4.9509430104E+00 7.7859734709E+00 8.6785849286E-01 + 1.1771495284E+01 6.5664169050E+00 1.6913826358E+00 + 2.0626866043E+00 1.1614528169E+01 2.6407203446E+00 + 7.0948170090E+00 8.8908570208E+00 1.1683941039E+00 + 1.5591527133E+00 1.1346910228E+01 6.8251295043E+00 + 5.9835244589E+00 2.1449907901E+00 5.0687214943E+00 + 5.9297477525E+00 3.0757017022E-01 5.9118918848E+00 + 2.2896013732E+00 4.3458686750E+00 5.5194894349E+00 + 3.8806176823E+00 5.5649044453E+00 5.0635793603E+00 + 8.2299455326E+00 5.0713921069E+00 6.3661256186E+00 + 1.1375554398E+01 9.6644234261E+00 7.1682284834E+00 + 3.9379556529E+00 8.3901121704E+00 5.9292552927E+00 + 6.4196157641E+00 9.3445177138E+00 6.4157653537E+00 + 1.8390022209E+00 9.5578161860E+00 1.7487797410E+00 + 1.5044851195E+00 1.0185374819E+01 4.1346491624E-01 + 1.0627741696E+01 1.0783686204E+01 9.3322093676E+00 + 1.3837895540E+00 3.5663414532E+00 9.7062636811E+00 + 2.8680096411E+00 3.2704603959E+00 9.3447682070E+00 + 8.1508780971E+00 2.9335520811E+00 9.8788375060E+00 + 9.3479849847E+00 5.7965081238E+00 1.0559479129E+01 + 2.0300461074E+00 8.2286582407E+00 9.6830179004E+00 + 9.0286168705E+00 6.5833194176E+00 9.1674177488E+00 + 6.3084073603E-01 1.1189166534E+01 2.0449062718E+00 + 6.4348901290E+00 3.2582554060E-01 2.1770519094E+00 + 6.6971810050E+00 1.1610623081E+01 1.1179877276E+00 + 1.0244195993E+01 1.6642614874E+00 3.1603520116E+00 + 2.9961590155E+00 1.2865826315E+00 2.8360253891E+00 + 7.9697200908E+00 2.5630419877E+00 2.1018404155E+00 + 2.6837555555E-01 6.1265618416E+00 3.5890578482E+00 + 6.2308868573E+00 7.4994524406E+00 3.3554525904E+00 + 1.0191586924E+01 5.7636051088E+00 5.3656266531E+00 + 1.0258797609E+01 9.4943144236E-02 6.5627872245E+00 + 3.6219062432E+00 1.0532461067E+01 6.4496088618E+00 + 8.3988309977E+00 9.6610257645E+00 8.9720755670E+00 + 3.3176889957E+00 2.1259650937E+00 7.4552681263E+00 + 3.2249796186E+00 2.8554449002E+00 6.6709361451E+00 + 9.5149265030E+00 3.0518108285E+00 7.0689802442E+00 + 1.1891423689E+01 5.5455909132E+00 6.9575786223E+00 + 6.3518680205E+00 7.7602216615E+00 5.0468005334E+00 + 6.6336831899E+00 7.1515070066E+00 6.3916490428E+00 + 2.0984449853E-01 2.8734285163E-01 5.3873615933E-01 + 3.7395098647E+00 1.1942243637E+01 2.5346136032E-01 + 8.1044870966E+00 1.1680361547E+01 1.1661328423E+01 + 1.1587747472E+01 4.2933903640E+00 2.7956264008E-01 + 3.8093674104E+00 3.8098804524E+00 6.2384698004E-01 + 7.4300188099E+00 4.1502386982E+00 1.6899833740E-01 + 2.6138023510E-01 8.3433952989E+00 5.8681111374E-01 + 2.9338148954E+00 7.8801603111E+00 5.2774520870E-01 + 8.1184242387E+00 7.5464380179E+00 1.1903648034E+01 + 1.1992178854E+01 1.1682850552E+01 4.9531670082E+00 + 4.3960515595E+00 1.1948363568E+01 4.6208785996E+00 + 7.5189306572E+00 1.5030959115E-01 4.8430630177E+00 + 1.1758899247E+01 3.9146286685E+00 4.5255550802E+00 + 3.8092175107E+00 3.6523957575E+00 3.4427326145E+00 + 8.1920269898E+00 4.5748014804E+00 4.9768948409E+00 + 3.9894305330E-01 8.0741333012E+00 4.6749686724E+00 + 4.1313738154E+00 8.6774500270E+00 4.2517697801E+00 + 7.6875080461E+00 8.1396500195E+00 4.4064256749E+00 + 1.1948233083E+01 1.1852157850E+01 9.4776048816E+00 + 4.7843485065E+00 4.4574079582E-01 7.6087586510E+00 + 8.8639667381E+00 1.7311113147E-01 7.8388118483E+00 + 1.1829852519E+01 3.6859820925E+00 8.4699174531E+00 + 3.8916650754E+00 4.3025384514E+00 8.0578972380E+00 + 7.5427629657E+00 4.0599240917E+00 8.8601907579E+00 + 4.0303192095E-01 7.0188546528E+00 8.3543649626E+00 + 4.3761506264E+00 7.8212341399E+00 8.3379700153E+00 + 7.8566478901E+00 8.0960118383E+00 8.2946280620E+00 +:V: + -3.6770349869E-03 -3.2863322597E-03 7.2889862985E-03 + 4.9202372515E-04 9.6329417071E-03 -2.9910618459E-03 + 9.6650678987E-03 2.5409159382E-03 -9.6852107417E-03 + -1.1663789476E-02 8.1749714569E-04 -6.7269463788E-03 + 2.5118353086E-03 6.8467316004E-03 -9.8264148657E-04 + -1.0052988839E-02 -2.5740009013E-03 -1.7742527813E-03 + 1.4087730708E-03 -1.1060629094E-02 -6.6524853946E-03 + 5.5812542430E-03 -7.1638835302E-04 -3.0717174399E-03 + 1.0552579966E-02 5.6765668356E-03 -1.0146668591E-02 + -1.0429442915E-02 -1.3150985999E-03 -1.0832599437E-02 + -1.0533260256E-03 1.5776455547E-04 -7.1531002877E-03 + 5.1247427128E-03 3.6130352762E-03 -9.9046404290E-03 + 1.4043150489E-02 -6.5008111682E-04 2.2894371779E-03 + 1.1844758347E-02 -3.5109160140E-03 3.0195005742E-05 + -1.1979319760E-02 1.3561729805E-02 -1.4317601737E-02 + -1.5147709267E-03 -1.2508365257E-02 -8.1147891541E-03 + -8.6110865603E-03 1.0776594930E-02 -1.9085073453E-03 + -5.5825283815E-03 -2.5148302121E-03 -7.5580467866E-03 + 8.2732455029E-03 -9.3326519861E-03 -4.3556190677E-03 + 8.1809631064E-03 1.1871682573E-03 -9.2224867601E-03 + -1.6412642485E-02 -5.0339518059E-04 -8.6390139267E-03 + 1.1502214283E-02 -4.1818063393E-03 -7.5301913972E-03 + -1.6083641204E-03 1.0653607358E-03 -9.5188466254E-03 + 3.8175463780E-03 -7.3532286474E-04 1.1507611914E-03 + -1.7891752733E-03 -1.9938991619E-04 3.5022313288E-04 + -2.9953454758E-03 -1.6607627280E-03 5.9807416463E-03 + -7.1966335704E-03 1.3982269224E-03 -4.0739491761E-03 + 1.1230812648E-02 -2.5030581716E-03 1.5274987250E-02 + -1.3124010202E-02 -2.2447504015E-03 2.3781302058E-03 + 1.4095715393E-02 -7.8517966176E-03 -1.4417535836E-02 + 1.0715365367E-02 8.3021303105E-04 -1.3189525639E-02 + -6.0918755461E-03 9.3844194785E-04 -4.9370671783E-03 + 1.0900106512E-03 -2.0955772683E-03 -4.4265902914E-03 + -1.1604071765E-02 -2.7834776557E-03 -8.2771257890E-04 + -8.1730512247E-03 6.8437381765E-03 -9.5805232465E-03 + 5.3094217377E-03 -4.4989346314E-04 -1.2053643036E-02 + 2.7405122619E-03 3.4069663838E-04 -5.5930289471E-03 + 1.2880464164E-02 6.8964572624E-03 -7.6730940225E-03 + -7.2438628414E-03 4.1861381407E-03 -7.6941387174E-03 + -6.9373670264E-03 -4.2762558023E-03 7.1295869331E-04 + -6.8261222273E-03 -1.4471380079E-02 -4.2424134118E-03 + -1.5957123300E-04 3.1908476697E-03 -4.7763250172E-03 + 8.6642038264E-05 -1.0573602925E-03 1.0785604667E-03 + 1.1758904634E-02 1.2855309688E-03 -4.0078342371E-03 + 1.2095230009E-02 -2.1410866849E-03 1.0756705387E-02 + -4.9188793794E-03 8.3424293200E-03 -2.3707676997E-03 + -5.2318857856E-03 -3.8576459290E-03 -4.2242072619E-03 + 1.8078516677E-03 -8.2871706154E-03 8.7608727272E-03 + 9.4310369364E-03 -9.4787636064E-03 6.8576596200E-03 + -1.0579977052E-03 1.4767377125E-03 -9.3943273583E-03 + 6.5746136309E-03 1.7867409647E-03 1.1438061482E-03 + -2.7761778743E-03 -7.3010742490E-03 -4.5210057774E-03 + 1.0402453552E-02 1.4036858098E-03 -5.4237065013E-03 + -5.6951825512E-03 9.4414914708E-04 -4.4089515960E-03 + 1.2338730338E-03 1.0822655894E-03 1.3470478476E-03 + -6.2760027454E-04 -1.1794537052E-03 7.9652782972E-05 + -3.6000853996E-04 -9.6408768891E-04 -1.4413463597E-03 + -2.2817530949E-03 2.9298452606E-03 1.5368919489E-03 + -9.9256320302E-04 -2.5607954999E-04 2.0228405649E-03 + -2.3291304910E-03 3.4790413787E-04 2.6355312917E-04 + 6.2920184629E-04 6.3330316769E-04 1.2551727218E-03 + -4.6015182366E-03 -9.8222396722E-04 1.9189641846E-03 + -1.7016636892E-03 -2.3528396636E-03 5.6117618270E-04 + 7.0385719088E-05 -1.1997658605E-03 3.2542963348E-03 + 1.2715830659E-03 1.4921002213E-04 2.0420829399E-03 + -2.0600805018E-03 4.7613290960E-05 2.6836699897E-03 + -1.2010305869E-03 -8.4665159113E-04 1.3537056205E-03 + -4.2343520522E-04 -1.9023836641E-04 -2.7109392477E-03 + 4.8893637836E-04 1.7876368011E-03 2.5232015204E-03 + 1.6903044055E-03 4.3544982828E-04 2.6315240016E-03 + -1.9194279162E-04 3.5073574403E-03 -1.3697293960E-03 + -9.3257620811E-04 7.7878920123E-04 5.2344354470E-04 + 5.0768644516E-04 -9.8050746860E-04 5.6061417445E-03 + 3.1693779496E-03 2.4781295141E-03 -1.8633719331E-03 + 4.2602625141E-03 1.2313379911E-03 -1.1557969338E-03 + -1.3607730725E-04 -2.2807193073E-03 2.6904262647E-04 + 5.5750691074E-05 2.3859994305E-03 -5.1994056424E-04 + -2.1096476335E-03 5.9493797929E-04 2.4593823389E-03 + 1.7450970850E-03 -3.3818540598E-03 1.0845626116E-03 + 1.4991491038E-03 -6.2747948295E-04 6.0720510840E-04 + -2.9944519488E-04 3.5287756841E-04 8.2769378887E-04 +:F: + -4.7840760497E-02 6.0856458487E-03 7.9594213826E-02 + 3.2040289839E-02 -4.8167499135E-01 -2.7519066080E-01 + -1.7854496028E-01 3.3576404147E-01 1.5910676951E-02 + -3.2128150113E-01 2.5517998342E-01 1.2403316840E-01 + -1.6522271393E-01 2.6539771991E-01 2.1558119285E-02 + 1.8558606410E-01 -7.2106182408E-02 2.6383667139E-02 + 4.6797176322E-01 9.2602687619E-03 -2.8677682672E-01 + -8.1005510756E-02 -7.5406638928E-02 3.0851683219E-02 + -3.1780371997E-02 -1.8087480393E-01 4.0049234770E-02 + 1.2217947948E-01 1.1962449390E-01 5.7094851891E-02 + 9.6019331706E-02 1.1902069526E-01 3.0334948972E-02 + 7.0819869650E-03 -1.5175342926E-01 3.3260155786E-02 + -1.6481764430E-01 1.4156098962E-01 -1.1860067288E-01 + 7.3105090149E-02 -4.7178148521E-03 4.8649894738E-02 + 1.3690748270E-01 -3.4083227572E-02 2.2797824108E-02 + -1.1808040347E-02 6.3706460478E-02 -6.3625180460E-02 + 7.1831693529E-02 -3.3035535282E-02 6.8506049669E-02 + -1.1778559948E-01 1.5572243782E-01 1.7394793164E-01 + -1.8140344308E-02 -3.5969004199E-02 -3.4378668842E-02 + -2.0561403293E-02 -7.0008980892E-02 3.8773177746E-02 + 9.6758836946E-03 5.1468553364E-02 1.7109731492E-02 + -3.7333735203E-02 1.0361676727E-02 3.5077815877E-02 + 5.9697514525E-02 4.1143441680E-03 5.8239721382E-02 + 8.2637091227E-02 1.8279406074E-01 4.1407603239E-01 + -1.7041575139E-02 2.6845599704E-02 -4.4425226112E-02 + -4.0425528932E-02 1.6351867293E-02 3.0904755636E-01 + -5.5711664862E-03 7.6960941428E-03 4.7707509515E-02 + 4.9493986671E-02 -1.6140587045E-01 8.3068697780E-02 + 4.9933885061E-02 3.6356031473E-02 -1.7363318583E-01 + -2.4860143015E-01 -2.5587727003E-01 -8.7034360725E-02 + -4.8143702956E-02 3.2685700098E-02 5.1173849257E-02 + 4.1575167112E-02 -1.2137664260E-01 4.8976238418E-02 + 1.0231225005E-01 -2.0943390078E-01 1.7388788104E-01 + -8.9747327714E-03 -1.9671393961E-01 6.8325518860E-02 + 4.4191617089E-02 -5.2922787083E-02 -1.7982048577E-02 + 2.7792090201E-02 3.4103307474E-02 5.7772302592E-02 + -8.1947391152E-02 -1.6689700363E-01 1.3186198137E-01 + -5.9079185991E-02 1.1324038484E-01 1.7312338794E-01 + -4.7849870770E-02 -1.2002662352E-01 -8.7452880145E-02 + 9.6690338647E-02 5.8674867682E-02 4.0622002677E-03 + 4.8530683591E-02 6.6227803423E-02 1.2465523303E-01 + -6.6547981741E-02 1.6703348914E-01 -3.7599849640E-03 + -7.1721484989E-02 9.8633292943E-03 1.2742586324E-02 + -1.7107340522E-01 -1.5143726298E-01 -3.4192120436E-01 + 3.7051780164E-02 -3.6154320096E-02 -9.0326570271E-05 + 2.4016829292E-01 6.0375224074E-02 -1.1393011844E-01 + -1.1859355965E-01 2.6407219604E-02 -8.9688713419E-03 + 2.6025016108E-02 1.6976193183E-01 3.6543915610E-02 + -1.1004818796E-01 -1.8933657083E-01 1.8962633526E-01 + -3.4176009000E-02 9.9539958372E-02 -1.5587746759E-01 + -5.9076085061E-02 -3.7680800783E-02 7.2619539086E-02 + -1.1130210474E-01 -2.7557982931E-02 -6.1329106902E-02 + -4.0171955766E-01 -1.1723216413E-01 2.0503596019E-01 + 3.7287278875E-02 -1.0509347763E-01 1.5129329795E-01 + -3.0388795689E-02 3.5588114968E-02 2.6510436135E-04 + 1.2968509113E-01 -1.4887192184E-01 -9.5309611849E-02 + -1.6384470381E-01 -3.0404089899E-02 9.8968441077E-02 + 2.9195037044E-02 5.9276242266E-02 2.3614346334E-02 + -6.6500672244E-02 4.8820496324E-01 3.5964372876E-01 + 6.8038740432E-02 -1.2578009259E-01 1.8019331574E-02 + -1.1245753758E-01 -1.7148175119E-01 -3.9212594466E-02 + 1.6682818052E-02 -1.5828726137E-02 -1.8465040323E-01 + -4.0969445100E-01 1.3479731242E-01 2.7154614451E-01 + 5.6996516565E-02 1.9501697992E-02 -6.7624897853E-02 + -9.3902920112E-02 3.3242858840E-02 -2.0551275110E-01 + 1.9968281826E-01 5.6201373745E-02 -2.7120807276E-01 + 6.6003053964E-02 -5.6814138404E-02 -2.2451785312E-02 + 1.7837546730E-01 -3.6830868589E-02 1.4920562202E-02 + -1.6214056772E-01 -2.6446985260E-01 -4.9107760851E-01 + -1.1912264607E-01 2.8828547815E-02 1.1519829776E-01 + -2.8438540142E-02 3.1049172409E-02 -3.8219438537E-01 + 7.4200694139E-01 2.0387696502E-01 -2.1637074983E-01 + 7.7837018241E-01 1.0007990950E-01 -7.3808233814E-02 + -2.1525136876E-01 -6.7240236765E-02 2.7602670905E-01 + -2.5993652775E-01 -5.3261105832E-02 6.4476170817E-02 + 2.7120034688E-01 -2.9038066285E-01 -1.5264488889E-01 + 8.0848957241E-02 1.0167690084E-01 -9.6146819179E-02 + -3.8630187949E-02 1.3884136615E-01 -2.9521744891E-01 + 2.2903662965E-02 2.4564602317E-01 3.9025630736E-02 + -1.2258494556E-01 9.0424242710E-02 8.7311714663E-02 + -6.4866280996E-02 -6.2319198556E-02 -1.7838202967E-01 +:STRIO: + -2.7238126100E+02 1.2766411248E+01 3.3899678427E-01 + 1.2766411248E+01 -1.3894852953E+02 2.8626472713E+01 + 3.3899678427E-01 2.8626472713E+01 -2.3318400287E+02 +:STRESS: + -2.4773590883E+02 3.4197920036E+00 1.4781155980E-01 + 3.4197920036E+00 -2.6440449107E+02 -7.6083323417E+00 + 1.4781155980E-01 -7.6083323417E+00 -2.5897700978E+02 +:PRESIO: 2.1483793113E+02 +:PRES: 2.5703913656E+02 +:PRESIG: 2.1752340527E+02 +:MIND: +H - H: 1.0751337003E+00 +O - O: 2.7129287585E+00 +H - O: 1.2974511046E+00 +:MDSTEP: 54 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49670.6667151193 +:TEN: -2.4713037104E+01 +:KEN: 2.3303354329E-01 +:KENIG: 2.3594646258E-01 +:FEN: -2.4946070648E+01 +:UEN: -2.4708783650E+01 +:TSEN: -2.3728699712E-01 +:TENX: -2.4691979012E+01 +:R: + 1.1403408029E+01 2.2481784111E+00 6.7069225826E-01 + 3.9831135128E+00 2.6763828462E+00 1.1895185455E+01 + 1.0401678110E+01 5.4656603942E-01 9.0971049132E+00 + 1.0407216162E+01 4.4875649721E+00 8.8300038267E+00 + 4.8794767890E+00 6.5892397524E+00 1.0779452143E+01 + 6.0412668600E+00 5.4899408121E+00 1.0738793915E+01 + 9.1083946014E+00 7.1905543648E+00 1.1087578306E+01 + 4.6937848837E+00 9.4001253766E+00 1.1435682048E+01 + 9.9473831001E+00 9.2430244778E+00 1.0117135180E+01 + 9.7685849231E+00 8.2470041101E-01 3.0142245525E-01 + 3.6837069964E+00 1.2674703350E+00 1.3569909780E+00 + 8.6058385700E+00 1.2581068304E+00 2.5317960748E+00 + 2.7752197840E+00 4.9192354688E+00 4.0157043815E+00 + 6.7056579748E+00 5.5975204355E+00 2.7156989648E+00 + 4.9017260669E+00 7.8419731553E+00 8.0870694034E-01 + 1.1765204082E+01 6.5148419304E+00 1.6576791370E+00 + 2.0272461516E+00 1.1659013500E+01 2.6329879401E+00 + 7.0714585833E+00 8.8808204149E+00 1.1375457489E+00 + 1.5933211308E+00 1.1308235124E+01 6.8070385962E+00 + 6.0173056450E+00 2.1497368922E+00 5.0306758997E+00 + 5.8619024697E+00 3.0560837972E-01 5.8762085820E+00 + 2.3370772036E+00 4.3286006340E+00 5.4884330380E+00 + 3.8741058957E+00 5.5693193874E+00 5.0243535994E+00 + 8.2459237837E+00 5.0687769400E+00 6.3718479042E+00 + 1.1368116327E+01 9.6636614146E+00 7.1695732869E+00 + 3.9254755283E+00 8.3832828217E+00 5.9547055383E+00 + 6.3898440475E+00 9.3503174253E+00 6.3990302361E+00 + 1.8855578758E+00 9.5470901280E+00 1.8121365808E+00 + 1.4503323394E+00 1.0176177188E+01 4.2289456674E-01 + 1.0685450159E+01 1.0750622729E+01 9.2723889388E+00 + 1.4279865302E+00 3.5698505388E+00 9.6518428747E+00 + 2.8429159369E+00 3.2740584310E+00 9.3244669692E+00 + 8.1556235290E+00 2.9243992071E+00 9.8609378753E+00 + 9.2999801790E+00 5.7845403240E+00 1.0556215492E+01 + 1.9963526381E+00 8.2568345547E+00 9.6433596913E+00 + 9.0506365108E+00 6.5815384433E+00 9.1177092809E+00 + 6.4198227294E-01 1.1190186886E+01 2.0220854914E+00 + 6.4880145374E+00 3.5460660531E-01 2.1457259042E+00 + 6.6671155854E+00 1.1627653785E+01 1.0859681975E+00 + 1.0215734386E+01 1.6467153402E+00 3.1633096171E+00 + 2.9680453223E+00 1.2268962765E+00 2.8187727557E+00 + 7.9689053554E+00 2.5766252178E+00 2.0820811156E+00 + 2.6856689340E-01 6.1222125158E+00 3.5935474551E+00 + 6.2791128410E+00 7.5044157536E+00 3.3380839856E+00 + 1.0241688066E+01 5.7546673653E+00 5.4101064206E+00 + 1.0239016588E+01 1.2958039187E-01 6.5527187018E+00 + 3.5999958767E+00 1.0516570806E+01 6.4321204963E+00 + 8.4063672070E+00 9.6271526716E+00 9.0083876486E+00 + 3.3564310689E+00 2.0863288346E+00 7.4840665510E+00 + 3.2205251534E+00 2.8617830319E+00 6.6317269154E+00 + 9.5419756398E+00 3.0591114649E+00 7.0738790144E+00 + 1.1879684874E+01 5.5153361493E+00 6.9387410964E+00 + 6.3939481133E+00 7.7657531697E+00 5.0248502329E+00 + 6.6102198680E+00 7.1551665413E+00 6.3737697597E+00 + 2.1493777426E-01 2.9182854807E-01 5.4430640520E-01 + 3.7369526776E+00 1.1937322865E+01 2.5376280573E-01 + 8.1029504204E+00 1.1676366046E+01 1.1655397320E+01 + 1.1578320765E+01 4.3055229151E+00 2.8592475044E-01 + 3.8052435841E+00 3.8089645865E+00 6.3231699166E-01 + 7.4204075743E+00 4.1516404599E+00 1.7009343388E-01 + 2.6394909259E-01 8.3459638213E+00 5.9198988023E-01 + 2.9147920775E+00 7.8760940857E+00 5.3562620056E-01 + 8.1112676582E+00 7.5367483033E+00 1.1906048114E+01 + 1.1992486606E+01 1.1677895123E+01 4.9666040119E+00 + 4.4012821597E+00 1.1948990305E+01 4.6292625862E+00 + 7.5104705408E+00 1.5052294386E-01 4.8540807774E+00 + 1.1753952214E+01 3.9111110385E+00 4.5311462004E+00 + 3.8075188317E+00 3.6515983125E+00 3.4315270002E+00 + 8.1940012791E+00 4.5821160337E+00 4.9871846254E+00 + 4.0589771570E-01 8.0759423737E+00 4.6858840228E+00 + 4.1305717815E+00 8.6919623740E+00 4.2459938364E+00 + 7.6838691690E+00 8.1429301225E+00 4.4085267648E+00 + 1.1950560481E+01 1.1848132684E+01 9.5007651732E+00 + 4.7973911094E+00 4.5596839019E-01 7.6011343120E+00 + 8.8815071572E+00 1.7818722283E-01 7.8340514123E+00 + 1.1829369290E+01 3.6764660228E+00 8.4709852436E+00 + 3.8919192989E+00 4.3124345730E+00 8.0557190638E+00 + 7.5340280576E+00 4.0624248970E+00 8.8702740324E+00 + 4.1025477069E-01 7.0049423472E+00 8.3588611646E+00 + 4.3823138294E+00 7.8186659486E+00 8.3405064478E+00 + 7.8553906501E+00 8.0974527600E+00 8.2979983859E+00 +:V: + -3.7401338876E-03 -3.2793294103E-03 7.3903270239E-03 + 5.3270227532E-04 9.0983585944E-03 -3.3144914284E-03 + 9.4844315763E-03 2.9283692677E-03 -9.6922143552E-03 + -1.2033188121E-02 1.0967790118E-03 -6.6059244915E-03 + 2.3274172034E-03 7.1573114260E-03 -9.6044464932E-04 + -9.8565521603E-03 -2.6655515229E-03 -1.7453985380E-03 + 1.9245624166E-03 -1.1054027302E-02 -6.9774194669E-03 + 5.4961109956E-03 -7.9963317814E-04 -3.0414309129E-03 + 1.0536887203E-02 5.4796115053E-03 -1.0113649215E-02 + -1.0296522945E-02 -1.1766273733E-03 -1.0784406127E-02 + -9.4490226244E-04 2.9808929069E-04 -7.1266605327E-03 + 5.1398781173E-03 3.4456592540E-03 -9.8854434992E-03 + 1.3871952340E-02 -4.8655603630E-04 2.1509541081E-03 + 1.1947631678E-02 -3.5250198984E-03 8.6665959427E-05 + -1.1827545022E-02 1.3543129171E-02 -1.4306723155E-02 + -1.5319873959E-03 -1.2457668941E-02 -8.2011790419E-03 + -8.5489088015E-03 1.0747370498E-02 -1.8344279445E-03 + -5.7234261136E-03 -2.3414809217E-03 -7.3710814811E-03 + 8.2586102082E-03 -9.3833683270E-03 -4.4023061833E-03 + 8.1723667837E-03 1.1119122701E-03 -9.1920868060E-03 + -1.6402298240E-02 -4.4050930669E-04 -8.6346986497E-03 + 1.1467962190E-02 -4.1795198317E-03 -7.4965439414E-03 + -1.5311625266E-03 1.0816326296E-03 -9.4610044635E-03 + 3.9176319380E-03 -5.3099894801E-04 1.6211982135E-03 + -1.8130509641E-03 -1.7151906472E-04 3.0241034073E-04 + -3.0434507656E-03 -1.6435135372E-03 6.3221003940E-03 + -7.2181893748E-03 1.4076500713E-03 -4.0261022980E-03 + 1.1301658187E-02 -2.6807137885E-03 1.5375061909E-02 + -1.3085833503E-02 -2.2174244367E-03 2.1973470727E-03 + 1.3834501185E-02 -8.1511408874E-03 -1.4547507571E-02 + 1.0662706497E-02 8.7340558156E-04 -1.3157822616E-02 + -6.0376737087E-03 8.0308464471E-04 -4.8981108776E-03 + 1.2111419089E-03 -2.3367273793E-03 -4.2389752731E-03 + -1.1639059111E-02 -3.0185554967E-03 -7.5988499321E-04 + -8.1390140944E-03 6.7912767842E-03 -9.6164779001E-03 + 5.3526950557E-03 -4.1661216982E-04 -1.2000368318E-02 + 2.6514641145E-03 1.4380691060E-04 -5.4498567758E-03 + 1.2836926742E-02 7.0330952189E-03 -7.4923006501E-03 + -7.3198806668E-03 4.0577833193E-03 -7.8019373078E-03 + -6.8321699620E-03 -4.2154043757E-03 7.2219006740E-04 + -6.7735734511E-03 -1.4405187339E-02 -4.1084244902E-03 + -2.3702805416E-04 3.3859451802E-03 -4.7848665706E-03 + 1.1623279363E-06 -1.0464573004E-03 1.0932428158E-03 + 1.1574957637E-02 1.1119469278E-03 -4.4074043191E-03 + 1.2149678108E-02 -2.1851239393E-03 1.0764680079E-02 + -4.6562853005E-03 8.4294640502E-03 -2.5140970268E-03 + -5.3686409555E-03 -3.8346050616E-03 -4.2406804041E-03 + 1.8406234063E-03 -8.1094302290E-03 8.8140959035E-03 + 9.3146955790E-03 -9.6843724700E-03 7.0714556997E-03 + -1.0972187399E-03 1.5839245626E-03 -9.5708969870E-03 + 6.5170183037E-03 1.7437467700E-03 1.2239212382E-03 + -2.9035918628E-03 -7.3410591242E-03 -4.5883325450E-03 + 9.9486741716E-03 1.2702261234E-03 -5.1929795730E-03 + -5.6679851419E-03 8.2650479096E-04 -4.2385540826E-03 + 1.2305346813E-03 1.0900174077E-03 1.3485956931E-03 + -6.0969010245E-04 -1.2024461644E-03 6.6187970052E-05 + -3.8491751532E-04 -9.7054436799E-04 -1.4294633792E-03 + -2.2809211370E-03 2.9419422392E-03 1.5428052007E-03 + -1.0038105051E-03 -1.8642696888E-04 2.0787639436E-03 + -2.3232787514E-03 3.3117235909E-04 2.6614453061E-04 + 6.1409279678E-04 6.0916696877E-04 1.2523093032E-03 + -4.6068516049E-03 -9.8646942366E-04 1.8961497431E-03 + -1.7598845003E-03 -2.3368480831E-03 5.9956778468E-04 + 7.8544176734E-05 -1.1989314596E-03 3.2498200925E-03 + 1.2582363728E-03 1.5350836779E-04 2.0145761839E-03 + -2.0346854069E-03 5.5862880057E-05 2.6496752996E-03 + -1.1938050699E-03 -8.5589287318E-04 1.3529678554E-03 + -3.9843751570E-04 -1.9720390718E-04 -2.7139354100E-03 + 4.6650301048E-04 1.7529727594E-03 2.4570040091E-03 + 1.6755092523E-03 4.4035097531E-04 2.6521572129E-03 + -1.9533716695E-04 3.5162741537E-03 -1.4241943657E-03 + -8.2416995494E-04 8.1053995952E-04 4.9304039404E-04 + 6.1932578341E-04 -9.6712436954E-04 5.6066025434E-03 + 3.1440719065E-03 2.4709017541E-03 -1.8258115684E-03 + 4.2288662262E-03 1.2250748014E-03 -1.1473516623E-03 + -9.8587179606E-05 -2.3239501653E-03 2.4979513380E-04 + 6.6180171713E-05 2.4019118915E-03 -5.3428967804E-04 + -2.1187275607E-03 6.1569187395E-04 2.4213056843E-03 + 1.7509322938E-03 -3.3526692170E-03 1.0909782567E-03 + 1.4842391093E-03 -6.1548770954E-04 6.2032160400E-04 + -3.0959537070E-04 3.4471440292E-04 8.0266185294E-04 +:F: + -5.4463008226E-02 1.4945555082E-02 8.1088102675E-02 + 3.8833405038E-02 -4.9189227847E-01 -2.9072876158E-01 + -1.6721551918E-01 3.4491071056E-01 -2.9650277972E-03 + -3.0346794545E-01 2.3811624705E-01 1.0827685999E-01 + -1.6850905592E-01 2.6762691743E-01 2.0392373743E-02 + 1.8921990803E-01 -8.3559416077E-02 2.9450443485E-02 + 4.4333279794E-01 3.1423787585E-02 -2.7222062845E-01 + -8.4655817250E-02 -7.0390635218E-02 3.0921889150E-02 + -2.3699989186E-02 -1.8338745643E-01 4.5104754384E-02 + 1.4093586487E-01 1.2946411511E-01 5.6773993418E-02 + 9.9080284250E-02 1.2949790247E-01 3.5305511687E-02 + 6.3437980089E-03 -1.5463072834E-01 2.6739251173E-02 + -1.7566793270E-01 1.5023042670E-01 -1.3306116910E-01 + 7.8362441310E-02 -1.1105410076E-02 5.1448781787E-02 + 1.6371546423E-01 -3.4437902350E-02 3.4004581755E-02 + -1.4765602789E-02 5.8992215376E-02 -6.8371657833E-02 + 6.1026019778E-02 -4.7036393154E-02 6.7907800009E-02 + -1.1753962289E-01 1.5838143308E-01 1.7752075344E-01 + -2.9493515001E-02 -2.9553915339E-02 -3.7033575833E-02 + -1.6117773179E-02 -6.6602591759E-02 3.9313194863E-02 + 5.1666461082E-02 6.1407706953E-02 1.3174836522E-02 + -5.3557829400E-02 4.6485182528E-03 4.4336657231E-02 + 8.1468803693E-02 2.1960854581E-02 6.9304598480E-02 + 8.4911835423E-02 1.8159654772E-01 4.1745072008E-01 + -2.0626540070E-02 2.3118741494E-02 -4.1310615961E-02 + -3.7065671983E-02 1.8597949222E-02 2.8084637203E-01 + -1.3817016406E-02 5.3577136618E-03 4.7842884730E-02 + 4.6765402522E-02 -1.4719322600E-01 5.4448788229E-02 + 5.2168013658E-02 1.7999400369E-02 -1.5330002046E-01 + -2.5170761498E-01 -2.5458312009E-01 -1.0576568218E-01 + -7.3339824925E-02 4.1761888338E-02 3.9615556733E-02 + 7.0534574632E-02 -1.2120132972E-01 3.3063426972E-02 + 1.0971573209E-01 -2.1286988800E-01 1.7053070616E-01 + -2.2695571902E-02 -2.1301591005E-01 5.4166719917E-02 + 3.7598060949E-02 -5.8068918155E-02 -2.0704798181E-02 + 3.5065749579E-02 2.6115174115E-02 6.8309261716E-02 + -8.3199952669E-02 -1.8327187706E-01 1.3677175254E-01 + -5.1894518763E-02 1.1108636337E-01 1.6769783330E-01 + -6.8028582191E-02 -1.1863630913E-01 -8.3624221059E-02 + 1.0809811540E-01 6.0475134270E-02 1.0446425280E-02 + 6.2569894054E-02 8.9103064169E-02 1.2414983355E-01 + -7.0440097921E-02 1.7070537628E-01 1.1188332397E-03 + -8.0143899770E-02 1.2247944400E-02 1.0478231953E-02 + -1.8604479497E-01 -1.5986297012E-01 -3.5640579405E-01 + 2.7854752499E-02 -3.6357989956E-02 -1.3939375826E-02 + 2.3855041178E-01 7.2169254911E-02 -1.3412170118E-01 + -1.1030137002E-01 2.4571465087E-02 -9.1889204140E-03 + 2.7375498180E-02 1.6725192234E-01 3.4923797188E-02 + -1.2104193015E-01 -1.5057828702E-01 1.7167822715E-01 + -3.2629561225E-02 8.6738055597E-02 -1.3274383812E-01 + -6.0318109844E-02 -4.3269869762E-02 6.6506083227E-02 + -1.0745443529E-01 -2.4249240004E-02 -4.6264037724E-02 + -4.3052001747E-01 -1.2319817262E-01 2.1847374476E-01 + 2.5878306639E-02 -1.0607720996E-01 1.6253575070E-01 + -4.2329289199E-02 5.1129643527E-02 -6.4824914076E-03 + 1.3576176454E-01 -1.5059259851E-01 -9.6092132634E-02 + -1.7967814613E-01 -4.0521791835E-02 9.8476499280E-02 + 3.0007594637E-02 5.0228430564E-02 2.7734701224E-02 + -7.1341502762E-02 4.9865832267E-01 3.8632964453E-01 + 6.2887809907E-02 -1.1724107711E-01 1.3014325650E-02 + -1.1354960227E-01 -1.8182010040E-01 -2.7255989497E-02 + 3.9086196117E-03 -2.3559524033E-02 -1.7677749924E-01 + -3.7533708832E-01 1.3951184889E-01 2.5778615735E-01 + 5.6506779301E-02 1.7221335686E-02 -6.3169210767E-02 + -1.2063602110E-01 2.4224081103E-02 -2.2460047274E-01 + 2.0104765522E-01 5.9059983672E-02 -2.6368240724E-01 + 6.0809041578E-02 -5.5795606686E-02 -1.6112652032E-02 + 1.8269945415E-01 -5.7368105717E-02 -7.3276209242E-04 + -1.6416122969E-01 -2.6120835053E-01 -4.9427164926E-01 + -1.2454056657E-01 3.1176900292E-02 1.2080529205E-01 + -1.5400586974E-02 2.1622740390E-02 -3.5681724252E-01 + 8.0504442681E-01 2.2734536467E-01 -2.2295817744E-01 + 7.8427235127E-01 1.0891534856E-01 -3.6351033660E-02 + -2.0730649854E-01 -8.6177382664E-02 2.9204198768E-01 + -2.7114340979E-01 -6.0620639932E-02 7.8583315856E-02 + 2.5993697409E-01 -2.7136547106E-01 -1.2418642853E-01 + 6.4961814350E-02 7.2911397494E-02 -9.5240015622E-02 + -4.5425301839E-02 1.4124022759E-01 -2.9252853872E-01 + 2.3013274041E-02 2.3599257490E-01 2.8815158525E-02 + -1.1871902877E-01 9.1618823981E-02 8.4889427319E-02 + -7.1937761467E-02 -6.0057716211E-02 -1.9158731356E-01 +:STRIO: + -2.7008186773E+02 1.3573277097E+01 -4.5689321994E-01 + 1.3573277097E+01 -1.3895532930E+02 2.8789208224E+01 + -4.5689321994E-01 2.8789208224E+01 -2.3362467529E+02 +:STRESS: + -2.4978962176E+02 2.7695620839E+00 -2.0210835711E+00 + 2.7695620839E+00 -2.6530588802E+02 -8.9693317877E+00 + -2.0210835711E+00 -8.9693317877E+00 -2.5829535617E+02 +:PRESIO: 2.1422062411E+02 +:PRES: 2.5779695532E+02 +:PRESIG: 2.1689838191E+02 +:MIND: +H - H: 1.1602941370E+00 +O - O: 2.6927537881E+00 +H - O: 1.3356665794E+00 +:MDSTEP: 55 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49737.8769018614 +:TEN: -2.4711335835E+01 +:KEN: 2.3334886476E-01 +:KENIG: 2.3626572557E-01 +:FEN: -2.4944684700E+01 +:UEN: -2.4707397702E+01 +:TSEN: -2.3728699712E-01 +:TENX: -2.4692041343E+01 +:R: + 1.1387799809E+01 2.2346391399E+00 7.0147161619E-01 + 3.9854089024E+00 2.7128985844E+00 1.1880789167E+01 + 1.0440547612E+01 5.5949017081E-01 9.0569792377E+00 + 1.0356701110E+01 4.4926590724E+00 8.8029120849E+00 + 4.8887184044E+00 6.6194887715E+00 1.0775524059E+01 + 6.0009082637E+00 5.4787128637E+00 1.0731637771E+01 + 9.1173927786E+00 7.1448718077E+00 1.1058063218E+01 + 4.7163377774E+00 9.3966516348E+00 1.1423164691E+01 + 9.9909430478E+00 9.2652792731E+00 1.0075376953E+01 + 9.7262927819E+00 8.2013135630E-01 2.5691493907E-01 + 3.6800263967E+00 1.2690056219E+00 1.3275739206E+00 + 8.6271287224E+00 1.2720094635E+00 2.4909397080E+00 + 2.8322307827E+00 4.9175711461E+00 4.0242980736E+00 + 6.7552949417E+00 5.5829035481E+00 2.7161774488E+00 + 4.8531496195E+00 7.8979517827E+00 7.4956657622E-01 + 1.1758828392E+01 6.4634134765E+00 1.6235730349E+00 + 1.9920018782E+00 1.1703390380E+01 2.6255527905E+00 + 7.0474941499E+00 8.8714970134E+00 1.1074479776E+00 + 1.6274371709E+00 1.1269325962E+01 6.7887300276E+00 + 6.0510958321E+00 2.1541843862E+00 4.9927187958E+00 + 5.7941290455E+00 3.0392791828E-01 5.8404978247E+00 + 2.3844216345E+00 4.3113112571E+00 5.4575059506E+00 + 3.8679576100E+00 5.5738476809E+00 4.9853531768E+00 + 8.2623375895E+00 5.0670016618E+00 6.3795301307E+00 + 1.1360563595E+01 9.6630052594E+00 7.1707288951E+00 + 3.9127915660E+00 8.3765231491E+00 5.9815281553E+00 + 6.3599337918E+00 9.3561565513E+00 6.3824764340E+00 + 1.9324474350E+00 9.5356513081E+00 1.8759049759E+00 + 1.3962878538E+00 1.0167040545E+01 4.3163318538E-01 + 1.0742129151E+01 1.0716290333E+01 9.2119265792E+00 + 1.4719517400E+00 3.5735630104E+00 9.5974711897E+00 + 2.8180884965E+00 3.2771005203E+00 9.3042692809E+00 + 8.1608921511E+00 2.9142313774E+00 9.8437884942E+00 + 9.2517500471E+00 5.7715498779E+00 1.0553196192E+01 + 1.9627505033E+00 8.2848103825E+00 9.6035062198E+00 + 9.0728744234E+00 6.5798747537E+00 9.0681954075E+00 + 6.5276376960E-01 1.1190355570E+01 1.9998453590E+00 + 6.5410293652E+00 3.8397710363E-01 2.1151035097E+00 + 6.6366582212E+00 1.1644173948E+01 1.0534791670E+00 + 1.0187705735E+01 1.6294073662E+00 3.1663232775E+00 + 2.9401532497E+00 1.1674765859E+00 2.8020558070E+00 + 7.9677602777E+00 2.5910379124E+00 2.0622778245E+00 + 2.6838516600E-01 6.1179094452E+00 3.5980970801E+00 + 6.3265917863E+00 7.5086463232E+00 3.3190109609E+00 + 1.0292043800E+01 5.7455379039E+00 5.4546319847E+00 + 1.0220298164E+01 1.6464026830E-01 6.5419999797E+00 + 3.5775168452E+00 1.0500755499E+01 6.4145457515E+00 + 8.4140497776E+00 9.5939747680E+00 9.0449529329E+00 + 3.3947054572E+00 2.0458920421E+00 7.5137368643E+00 + 3.2159075126E+00 2.8685412236E+00 6.5918013400E+00 + 9.5688110003E+00 3.0662286058E+00 7.0790999612E+00 + 1.1867415994E+01 5.4848930200E+00 6.9196410285E+00 + 6.4341263912E+00 7.7707242399E+00 5.0038635519E+00 + 6.5868187320E+00 7.1583407752E+00 6.3566035134E+00 + 2.2001889727E-01 2.9635541495E-01 5.4988671893E-01 + 3.7344687794E+00 1.1932301481E+01 2.5400862063E-01 + 8.1013044929E+00 1.1672336819E+01 1.1649509228E+01 + 1.1568888190E+01 4.3177151505E+00 2.9231897723E-01 + 3.8010676295E+00 3.8083390230E+00 6.4103477129E-01 + 7.4108093030E+00 4.1529769222E+00 1.7119889348E-01 + 2.6645772302E-01 8.3484320587E+00 5.9716555102E-01 + 2.8957241810E+00 7.8720039110E+00 5.4342309559E-01 + 8.1038730303E+00 7.5271163161E+00 1.1908605425E+01 + 1.1992828279E+01 1.1672937458E+01 4.9800374133E+00 + 4.4064550034E+00 1.1949632817E+01 4.6375356689E+00 + 7.5021073194E+00 1.5077148078E-01 4.8649712609E+00 + 1.1749028539E+01 3.9075519111E+00 4.5367417900E+00 + 3.8059231199E+00 3.6507652214E+00 3.4202930511E+00 + 8.1958841648E+00 4.5892955406E+00 4.9972100249E+00 + 4.1279662401E-01 8.0777742440E+00 4.6968974367E+00 + 4.1297587141E+00 8.7065235475E+00 4.2399941499E+00 + 7.6806935826E+00 8.1463517866E+00 4.4105022683E+00 + 1.1953353839E+01 1.1844161400E+01 9.5239618114E+00 + 4.8103445566E+00 4.6617089020E-01 7.5936623394E+00 + 8.8989321656E+00 1.8324038641E-01 7.8293252296E+00 + 1.1829037373E+01 3.6667670342E+00 8.4719828279E+00 + 3.8922122712E+00 4.3223981187E+00 8.0534795842E+00 + 7.5252447443E+00 4.0650148013E+00 8.8802107784E+00 + 4.1750911008E-01 6.9911338628E+00 8.3633854704E+00 + 4.3884227230E+00 7.8161451184E+00 8.3430990047E+00 + 7.8540880705E+00 8.0988620317E+00 8.3012646907E+00 +:V: + -3.8188388396E-03 -3.2695722309E-03 7.5093462884E-03 + 5.8237272865E-04 8.5735679992E-03 -3.6632716043E-03 + 9.3391522631E-03 3.3332702427E-03 -9.7423637418E-03 + -1.2408397415E-02 1.3599978756E-03 -6.5163131427E-03 + 2.1453593549E-03 7.4852504744E-03 -9.4145549544E-04 + -9.6786898817E-03 -2.7756870212E-03 -1.7171377510E-03 + 2.4178329347E-03 -1.1045473712E-02 -7.3005219405E-03 + 5.4190574830E-03 -8.7746692536E-04 -3.0190952486E-03 + 1.0553534150E-02 5.2922206556E-03 -1.0097736623E-02 + -1.0164916768E-02 -1.0283481272E-03 -1.0759908354E-02 + -8.3554925212E-04 4.5101807396E-04 -7.1096302942E-03 + 5.1663710303E-03 3.2833765021E-03 -9.8962424514E-03 + 1.3719054133E-02 -3.1443027370E-04 2.0006475407E-03 + 1.2081967659E-02 -3.5536050431E-03 1.4591875020E-04 + -1.1672421608E-02 1.3553199102E-02 -1.4313706260E-02 + -1.5558103237E-03 -1.2439278760E-02 -8.3089990932E-03 + -8.5189813011E-03 1.0725925361E-02 -1.7649120008E-03 + -5.8766187823E-03 -2.1703996349E-03 -7.1962220437E-03 + 8.2481843647E-03 -9.4471769491E-03 -4.4613989540E-03 + 8.1860334366E-03 1.0428696911E-03 -9.1810542469E-03 + -1.6377933799E-02 -3.6629006208E-04 -8.6518202198E-03 + 1.1439939074E-02 -4.1927311136E-03 -7.4682018366E-03 + -1.4325607386E-03 1.1216363111E-03 -9.4108403220E-03 + 4.0293084785E-03 -3.2911247818E-04 2.0998376333E-03 + -1.8448284012E-03 -1.4866064887E-04 2.5804939606E-04 + -3.0948942303E-03 -1.6268022590E-03 6.6467752653E-03 + -7.2647734512E-03 1.4172292992E-03 -3.9874445580E-03 + 1.1392859003E-02 -2.8470229863E-03 1.5477589607E-02 + -1.3071135657E-02 -2.2153719053E-03 2.0452487017E-03 + 1.3602846851E-02 -8.4647666653E-03 -1.4730742978E-02 + 1.0603630607E-02 9.2927997315E-04 -1.3167390822E-02 + -5.9635656957E-03 6.6884550884E-04 -4.8874491937E-03 + 1.3432169607E-03 -2.5869221189E-03 -4.0645638088E-03 + -1.1715011346E-02 -3.2786911144E-03 -7.0994518055E-04 + -8.1300920541E-03 6.7482728692E-03 -9.6762898186E-03 + 5.4151487521E-03 -3.9345532868E-04 -1.1962282155E-02 + 2.5681331696E-03 -7.2395227600E-05 -5.3124782167E-03 + 1.2829134770E-02 7.1817586010E-03 -7.3344738663E-03 + -7.4359054365E-03 3.9404316669E-03 -7.9209593879E-03 + -6.7292336060E-03 -4.1620684395E-03 7.4068150441E-04 + -6.7193067025E-03 -1.4345585864E-02 -3.9846480020E-03 + -3.1923645602E-04 3.5927544356E-03 -4.7976972140E-03 + -9.3807435869E-05 -1.0352921984E-03 1.1078397877E-03 + 1.1401121884E-02 9.3084829616E-04 -4.8338631317E-03 + 1.2219125413E-02 -2.2334164266E-03 1.0780209933E-02 + -4.4054828461E-03 8.5483034121E-03 -2.6857131526E-03 + -5.5068446847E-03 -3.8226690265E-03 -4.2670284195E-03 + 1.8794919598E-03 -7.9531590157E-03 8.8855638284E-03 + 9.2032488959E-03 -9.8650937361E-03 7.2792329987E-03 + -1.1356789056E-03 1.6785787688E-03 -9.7407296052E-03 + 6.4723309126E-03 1.6979776069E-03 1.2996507175E-03 + -3.0322396321E-03 -7.3941913680E-03 -4.6479004210E-03 + 9.4850659565E-03 1.1321634563E-03 -4.9580474746E-03 + -5.6658924367E-03 7.0975334356E-04 -4.0650063355E-03 + 1.2282750461E-03 1.1024027893E-03 1.3520591075E-03 + -5.9217472785E-04 -1.2284498695E-03 5.2682728402E-05 + -4.1293656516E-04 -9.8065941706E-04 -1.4207860042E-03 + -2.2849502188E-03 2.9591257043E-03 1.5524975780E-03 + -1.0179223534E-03 -1.1576899168E-04 2.1430548586E-03 + -2.3231834910E-03 3.1631180876E-04 2.6862910524E-04 + 6.0006050021E-04 5.8472063940E-04 1.2537489478E-03 + -4.6239683452E-03 -9.9403708758E-04 1.8786512466E-03 + -1.8171808729E-03 -2.3254300384E-03 6.3740284194E-04 + 8.6808612023E-05 -1.2010340420E-03 3.2530613729E-03 + 1.2435908446E-03 1.5678107546E-04 1.9884055964E-03 + -2.0135964085E-03 6.4624567878E-05 2.6224959913E-03 + -1.1899304424E-03 -8.6687280812E-04 1.3560053510E-03 + -3.7364934545E-04 -2.0750926002E-04 -2.7251453195E-03 + 4.4472982784E-04 1.7225037885E-03 2.3956616658E-03 + 1.6635558246E-03 4.4651945271E-04 2.6792941799E-03 + -1.9747629282E-04 3.5315608032E-03 -1.4783312476E-03 + -7.0873435790E-04 8.4740643191E-04 4.6291970506E-04 + 7.3260272525E-04 -9.5482846927E-04 5.6246307403E-03 + 3.1269460669E-03 2.4662564673E-03 -1.7899360490E-03 + 4.2050377456E-03 1.2204210476E-03 -1.1394024169E-03 + -6.2885894045E-05 -2.3695173929E-03 2.3500530745E-04 + 7.4551764538E-05 2.4190680230E-03 -5.4965506604E-04 + -2.1334368386E-03 6.3811925932E-04 2.3888690122E-03 + 1.7605808336E-03 -3.3320767666E-03 1.0983713089E-03 + 1.4731174464E-03 -6.0463843114E-04 6.3447773732E-04 + -3.2135855098E-04 3.3764632356E-04 7.7755212758E-04 +:F: + -6.0756152271E-02 2.3595604521E-02 8.1908460672E-02 + 4.5725727550E-02 -4.9695148639E-01 -3.0579699427E-01 + -1.5167163472E-01 3.5355821418E-01 -2.3082689420E-02 + -2.8338449600E-01 2.2117516171E-01 9.3317109484E-02 + -1.6916378027E-01 2.6706614249E-01 1.9478990425E-02 + 1.8981282631E-01 -9.4315788817E-02 3.1936440618E-02 + 4.1822409428E-01 5.5370200463E-02 -2.5506829731E-01 + -8.7494469087E-02 -6.2341331432E-02 2.8365425239E-02 + -1.5089566780E-02 -1.8416338335E-01 4.8634391434E-02 + 1.5898668458E-01 1.4089826216E-01 5.6524269210E-02 + 1.0080668912E-01 1.3954582668E-01 4.1056225752E-02 + 7.2891728124E-03 -1.5524946910E-01 1.8190595141E-02 + -1.8515339232E-01 1.5791361146E-01 -1.4720775080E-01 + 8.2239396808E-02 -1.6700210296E-02 5.2979987100E-02 + 1.8779953270E-01 -3.5488062260E-02 4.6339572341E-02 + -1.7518056568E-02 5.4327873286E-02 -6.9526055214E-02 + 4.7405627307E-02 -6.0612864245E-02 6.7156351044E-02 + -1.1681171193E-01 1.5993310103E-01 1.8008363871E-01 + -4.2501674953E-02 -2.2698232840E-02 -3.9143287257E-02 + -1.2628840029E-02 -6.2940394403E-02 3.9806619432E-02 + 9.7803416399E-02 7.2956687942E-02 1.2446219013E-02 + -7.0416932889E-02 -9.7146898887E-04 5.4465756481E-02 + 1.0316738168E-01 4.1912206623E-02 8.0895508633E-02 + 8.7579596675E-02 1.7956871210E-01 4.2014724098E-01 + -2.3930280398E-02 1.8495805187E-02 -3.9252675408E-02 + -3.4363666398E-02 2.1663995401E-02 2.5347562160E-01 + -2.1946714417E-02 2.4932292484E-03 4.6746985849E-02 + 4.1591302282E-02 -1.3011827890E-01 2.7579592345E-02 + 5.8680548661E-02 7.9544210116E-06 -1.3044446729E-01 + -2.4841952012E-01 -2.4830744849E-01 -1.2463236998E-01 + -1.0043893914E-01 5.1582049276E-02 2.8702360678E-02 + 9.9906265753E-02 -1.2186246228E-01 1.7571265646E-02 + 1.1645990873E-01 -2.1530825410E-01 1.6598168194E-01 + -3.6455473021E-02 -2.2835781890E-01 3.9246561293E-02 + 3.0957463559E-02 -6.2142233121E-02 -2.2954850483E-02 + 4.0907176512E-02 1.7616528999E-02 7.6946646251E-02 + -8.1638058927E-02 -2.0075013833E-01 1.4196913635E-01 + -4.5104389018E-02 1.0675192635E-01 1.6051186866E-01 + -9.0118557074E-02 -1.1559715795E-01 -7.6709808836E-02 + 1.1857275416E-01 6.1349942304E-02 1.7638381885E-02 + 7.7483219176E-02 1.0986088024E-01 1.2179603399E-01 + -7.3689423636E-02 1.7379806521E-01 7.1557418985E-03 + -8.8141206385E-02 1.4317350862E-02 8.3012647312E-03 + -1.9698977879E-01 -1.6823312620E-01 -3.7067642960E-01 + 1.6460996280E-02 -3.5050667915E-02 -2.8305821231E-02 + 2.3602415444E-01 8.3774203457E-02 -1.5367297892E-01 + -9.9790216305E-02 2.1428998080E-02 -1.0014734937E-02 + 2.9567431059E-02 1.6220088458E-01 3.4589204931E-02 + -1.3679694730E-01 -1.0688145648E-01 1.5065581305E-01 + -2.8407524821E-02 7.0715441016E-02 -1.0615763632E-01 + -6.1098617557E-02 -4.9129521010E-02 5.9747633556E-02 + -1.0168012140E-01 -2.2320951464E-02 -2.9549086901E-02 + -4.5542490948E-01 -1.2966796365E-01 2.3145818316E-01 + 1.4562277430E-02 -1.0615180625E-01 1.7244348151E-01 + -5.2824888184E-02 6.7085696798E-02 -1.4194891887E-02 + 1.4216273353E-01 -1.5351923339E-01 -9.7407984565E-02 + -1.9488753606E-01 -5.1888085495E-02 9.7251405896E-02 + 3.0704477270E-02 4.0183914905E-02 2.9265505837E-02 + -7.5612667507E-02 5.0548378668E-01 4.1157951051E-01 + 5.8056942804E-02 -1.0897722672E-01 8.2559516454E-03 + -1.1557556505E-01 -1.9363396019E-01 -1.6950032440E-02 + -7.6711533032E-03 -3.2174860316E-02 -1.6713721933E-01 + -3.4053666989E-01 1.4150505136E-01 2.4389417372E-01 + 5.5775582904E-02 1.4905593771E-02 -5.8511096696E-02 + -1.5028160751E-01 1.3938128470E-02 -2.4747473458E-01 + 2.0053699775E-01 6.1389093134E-02 -2.5528634558E-01 + 5.5186058811E-02 -5.4690286169E-02 -1.0784823743E-02 + 1.8671768910E-01 -7.7532463388E-02 -1.7336881481E-02 + -1.6632258147E-01 -2.5790113577E-01 -4.9563926887E-01 + -1.2996594577E-01 3.2977803217E-02 1.2462566358E-01 + -4.6525440957E-03 1.2524036196E-02 -3.3186672625E-01 + 8.6219546476E-01 2.4984068620E-01 -2.2638692834E-01 + 7.7827132923E-01 1.1394351011E-01 1.4749168895E-03 + -1.9560674940E-01 -1.0641089173E-01 3.0691703692E-01 + -2.8195863165E-01 -6.7950820932E-02 9.2372522583E-02 + 2.4765097922E-01 -2.5037650600E-01 -9.6847048416E-02 + 4.9465348378E-02 4.4917332165E-02 -9.3529564536E-02 + -5.2541311720E-02 1.4273969488E-01 -2.8868349824E-01 + 2.2655379852E-02 2.2645360022E-01 1.9081299907E-02 + -1.1423328660E-01 9.2775655601E-02 8.2430336399E-02 + -7.7696437649E-02 -5.7174995744E-02 -2.0316560576E-01 +:STRIO: + -2.6878448513E+02 1.4350700308E+01 -1.0527806279E+00 + 1.4350700308E+01 -1.3957946634E+02 2.9007562292E+01 + -1.0527806279E+00 2.9007562292E+01 -2.3516751707E+02 +:STRESS: + -2.5106767903E+02 1.7709738269E+00 -4.0472914235E+00 + 1.7709738269E+00 -2.6611872731E+02 -1.0459927225E+01 + -4.0472914235E+00 -1.0459927225E+01 -2.5708265454E+02 +:PRESIO: 2.1451048952E+02 +:PRES: 2.5808968696E+02 +:PRESIG: 2.1719187063E+02 +:MIND: +H - H: 1.2484732643E+00 +O - O: 2.6726230820E+00 +H - O: 1.3772273565E+00 +:MDSTEP: 56 +:MDTM: 19.07 +:TWIST: 0 +:TEL: 50000 +:TIO: 50037.2379650724 +:TEN: -2.4718169063E+01 +:KEN: 2.3475333895E-01 +:KENIG: 2.3768775569E-01 +:FEN: -2.4952922402E+01 +:UEN: -2.4716758107E+01 +:TSEN: -2.3616429509E-01 +:TENX: -2.4701608767E+01 +:R: + 1.1371832821E+01 2.2211446898E+00 7.3278159595E-01 + 3.9879287305E+00 2.7472714613E+00 1.1864896519E+01 + 1.0478896786E+01 5.7412643333E-01 9.0165523739E+00 + 1.0304620124E+01 4.4988098081E+00 8.7761251598E+00 + 4.8972152094E+00 6.6511298592E+00 1.0771667930E+01 + 5.9612407937E+00 5.4669906694E+00 1.0724596148E+01 + 9.1283859082E+00 7.0992273543E+00 1.1027215585E+01 + 4.7385911394E+00 9.3928702390E+00 1.1410719340E+01 + 1.0034642619E+01 9.2867820118E+00 1.0033644320E+01 + 9.6845385993E+00 8.1619774624E-01 2.1245657759E-01 + 3.6767984457E+00 1.2711994764E+00 1.2982066019E+00 + 8.6485555447E+00 1.2852546892E+00 2.4499712240E+00 + 2.8886526918E+00 4.9166356729E+00 4.0322462849E+00 + 6.8055550019E+00 5.5681382529E+00 2.7169054612E+00 + 4.8052152790E+00 7.9540347281E+00 6.9035728548E-01 + 1.1752340215E+01 6.4119905569E+00 1.5889780503E+00 + 1.9568088743E+00 1.1747698397E+01 2.6183951629E+00 + 7.0228690851E+00 8.8628749546E+00 1.0780454085E+00 + 1.6615193847E+00 1.1230123270E+01 6.7701505242E+00 + 6.0849900179E+00 2.1583596253E+00 4.9547644215E+00 + 5.7264852145E+00 3.0257979288E-01 5.8046729561E+00 + 2.4316657621E+00 4.2939339815E+00 5.4266838940E+00 + 3.8622610901E+00 5.5785933845E+00 4.9465421867E+00 + 8.2792392130E+00 5.0660557477E+00 6.3892099385E+00 + 1.1352862779E+01 9.6624322476E+00 7.1717069101E+00 + 3.8998860928E+00 8.3698319738E+00 6.0096629019E+00 + 6.3297769052E+00 9.3620354664E+00 6.3660609493E+00 + 1.9797571633E+00 9.5235501599E+00 1.9401095429E+00 + 1.3422565996E+00 1.0157859884E+01 4.3980524477E-01 + 1.0797922233E+01 1.0680633713E+01 9.1505911098E+00 + 1.5156602605E+00 3.5775340808E+00 9.5429712707E+00 + 2.7936075378E+00 3.2795886294E+00 9.2840561968E+00 + 8.1667296158E+00 2.9030098245E+00 9.8273309453E+00 + 9.2031172475E+00 5.7574312053E+00 1.0550345470E+01 + 1.9291308039E+00 8.3126311283E+00 9.5633534693E+00 + 9.0954104480E+00 6.5782852465E+00 9.0188018464E+00 + 6.6321630336E-01 1.1189588303E+01 1.9781604624E+00 + 6.5940893474E+00 4.1398735802E-01 2.0850824597E+00 + 6.6056334768E+00 1.1660234356E+01 1.0204755296E+00 + 1.0160095234E+01 1.6123022152E+00 3.1694337752E+00 + 2.9124882489E+00 1.1082830323E+00 2.7858265915E+00 + 7.9662658207E+00 2.6063310983E+00 2.0424124373E+00 + 2.6779126775E-01 6.1136524355E+00 3.6027073787E+00 + 6.3733804482E+00 7.5121122630E+00 3.2981162776E+00 + 1.0342719151E+01 5.7362008648E+00 5.4992401573E+00 + 1.0202590846E+01 2.0026011242E-01 6.5305124878E+00 + 3.5544637722E+00 1.0484963928E+01 6.3968395333E+00 + 8.4219073627E+00 9.5613937684E+00 9.0818559309E+00 + 3.4325260586E+00 2.0047615300E+00 7.5442532488E+00 + 3.2111350482E+00 2.8756619822E+00 6.5511878875E+00 + 9.5954906496E+00 3.0731508101E+00 7.0846248835E+00 + 1.1854613484E+01 5.4541989441E+00 6.9003109791E+00 + 6.4723732439E+00 7.7751142081E+00 4.9838557346E+00 + 6.5633727131E+00 7.1610349769E+00 6.3401591708E+00 + 2.2509348970E-01 3.0094351713E-01 5.5548560127E-01 + 3.7320564143E+00 1.1927165704E+01 2.5419840100E-01 + 8.0995361474E+00 1.1668257685E+01 1.1643649872E+01 + 1.1559428169E+01 4.3299897792E+00 2.9876122683E-01 + 3.7968271225E+00 3.8080073766E+00 6.5003635785E-01 + 7.4011988551E+00 4.1542558128E+00 1.7231453311E-01 + 2.6891055763E-01 8.3507984522E+00 6.0235622089E-01 + 2.8765598372E+00 7.8678751141E+00 5.5115940507E-01 + 8.0962427077E+00 7.5175210090E+00 1.1911318336E+01 + 1.1993204363E+01 1.1667964644E+01 4.9935012168E+00 + 4.4115645104E+00 1.1950286614E+01 4.6457032698E+00 + 7.4938215727E+00 1.5105727753E-01 4.8757642945E+00 + 1.1744113542E+01 3.9039434960E+00 4.5423580251E+00 + 3.8044293963E+00 3.6498825690E+00 3.4089947502E+00 + 8.1976784275E+00 4.5963581682E+00 5.0069926141E+00 + 4.1965245218E-01 8.0796343192E+00 4.7080371630E+00 + 4.1289389932E+00 8.7211622887E+00 4.2337705876E+00 + 7.6780091586E+00 8.1499367116E+00 4.4123543121E+00 + 1.1956617841E+01 1.1840237900E+01 9.5472711650E+00 + 4.8232455583E+00 4.7636007606E-01 7.5863346291E+00 + 8.9162755642E+00 1.8827799926E-01 7.8246305201E+00 + 1.1828849332E+01 3.6568742021E+00 8.4729283320E+00 + 3.8925357133E+00 4.3324360919E+00 8.0511743647E+00 + 7.5163882158E+00 4.0677010423E+00 8.8900258575E+00 + 4.2481173659E-01 6.9773918213E+00 8.3679428003E+00 + 4.3944939690E+00 7.8136666320E+00 8.3457524840E+00 + 7.8527335694E+00 8.1002445125E+00 8.3044274005E+00 +:V: + -3.8807941414E-03 -3.2516725305E-03 7.6050025173E-03 + 6.7521242807E-04 8.0438919049E-03 -4.1097185987E-03 + 9.2570058483E-03 3.6361943041E-03 -9.7985593812E-03 + -1.2681314167E-02 1.5280966184E-03 -6.4725868215E-03 + 2.0561266372E-03 7.6716888532E-03 -9.4149362927E-04 + -9.6382656790E-03 -2.8401576214E-03 -1.7135087698E-03 + 2.8858451131E-03 -1.1092502207E-02 -7.6184236494E-03 + 5.4219742947E-03 -8.9139219873E-04 -3.0489339125E-03 + 1.0620867765E-02 5.2049261463E-03 -1.0100318084E-02 + -1.0130035059E-02 -9.3887280882E-04 -1.0783204373E-02 + -7.7485025649E-04 5.7725589795E-04 -7.0784570939E-03 + 5.2114321414E-03 3.1967061488E-03 -9.9303932858E-03 + 1.3596476143E-02 -1.3219398322E-04 1.8978934604E-03 + 1.2180957942E-02 -3.5900717416E-03 1.6412539293E-04 + -1.1574568417E-02 1.3597743922E-02 -1.4339939527E-02 + -1.5871238885E-03 -1.2486090056E-02 -8.3780768108E-03 + -8.5086067984E-03 1.0744987117E-02 -1.6880183442E-03 + -5.9889977742E-03 -2.0632288649E-03 -7.1108229702E-03 + 8.2745804069E-03 -9.5155609280E-03 -4.4929111592E-03 + 8.2297955046E-03 1.0650602789E-03 -9.2122478568E-03 + -1.6359420396E-02 -3.2165362342E-04 -8.6419356511E-03 + 1.1414165945E-02 -4.2188278090E-03 -7.4164989517E-03 + -1.3349308917E-03 1.2172020723E-03 -9.3566123286E-03 + 4.0981453370E-03 -1.5269362027E-04 2.5638924410E-03 + -1.8732551190E-03 -1.5586911091E-04 2.2992061140E-04 + -3.1564082647E-03 -1.6422657134E-03 6.8725495885E-03 + -7.3216350684E-03 1.4721751638E-03 -3.9553904371E-03 + 1.1503843282E-02 -2.9174997476E-03 1.5639423130E-02 + -1.3097337323E-02 -2.2077610278E-03 1.9326779766E-03 + 1.3491538227E-02 -8.7603556551E-03 -1.4892481613E-02 + 1.0559870353E-02 9.6836801484E-04 -1.3161808332E-02 + -5.8941701810E-03 5.5904260238E-04 -4.8585874240E-03 + 1.4597465061E-03 -2.8226388610E-03 -3.9305949487E-03 + -1.1755164993E-02 -3.5120730647E-03 -7.1784517939E-04 + -8.1518665948E-03 6.7665084838E-03 -9.7390503568E-03 + 5.4968304966E-03 -3.9850760229E-04 -1.2005275093E-02 + 2.5006597375E-03 -2.2036893017E-04 -5.1988553746E-03 + 1.2851591153E-02 7.3228730422E-03 -7.2148593603E-03 + -7.5554445489E-03 3.8515646725E-03 -8.0293467183E-03 + -6.6826512516E-03 -4.1466779923E-03 7.6322837664E-04 + -6.7391218677E-03 -1.4342399701E-02 -3.8978093345E-03 + -3.7526928888E-04 3.7343330535E-03 -4.8155770561E-03 + -1.3995095658E-04 -1.0334421179E-03 1.1012523709E-03 + 1.1308499789E-02 8.0511653438E-04 -5.1726596968E-03 + 1.2298126215E-02 -2.2328823889E-03 1.0824277449E-02 + -4.2652722382E-03 8.6444656173E-03 -2.8345805569E-03 + -5.6245649920E-03 -3.8389651998E-03 -4.2660960952E-03 + 1.9110009897E-03 -7.8371481801E-03 8.9794763006E-03 + 9.1526018225E-03 -1.0043911461E-02 7.4405733219E-03 + -1.1951808386E-03 1.7432573479E-03 -9.9357644691E-03 + 6.4684798457E-03 1.6560670371E-03 1.3191136844E-03 + -3.1013366658E-03 -7.4328891281E-03 -4.7131927366E-03 + 9.0063904121E-03 9.8752365837E-04 -4.7258426304E-03 + -5.7130969899E-03 5.9032375079E-04 -3.9158783252E-03 + 1.2262388065E-03 1.1202289823E-03 1.3584610164E-03 + -5.7865309621E-04 -1.2573722217E-03 3.1005638755E-05 + -4.2804372642E-04 -9.9215264034E-04 -1.4297850931E-03 + -2.2936648299E-03 2.9791249016E-03 1.5621450547E-03 + -1.0396078717E-03 -3.6460201489E-05 2.1968892348E-03 + -2.3305028002E-03 3.0561606379E-04 2.7984722845E-04 + 5.6885483364E-04 5.7305887806E-04 1.2544066903E-03 + -4.6370396157E-03 -1.0146030935E-03 1.8760169958E-03 + -1.8757634367E-03 -2.3111005539E-03 6.8722777261E-04 + 9.0323684299E-05 -1.2026109432E-03 3.2644076614E-03 + 1.2198692678E-03 1.5823156587E-04 1.9589781428E-03 + -1.9916070037E-03 6.6074735338E-05 2.6110977763E-03 + -1.1905041889E-03 -8.8236023561E-04 1.3583189438E-03 + -3.5102064557E-04 -2.2948369304E-04 -2.7392269986E-03 + 4.2994116420E-04 1.7000601518E-03 2.3429590824E-03 + 1.6615939283E-03 4.5313032432E-04 2.7027028613E-03 + -2.0430631711E-04 3.5478186352E-03 -1.5222858660E-03 + -5.9757673329E-04 8.8863525857E-04 4.2886152647E-04 + 8.1882614566E-04 -9.4697229648E-04 5.6539173671E-03 + 3.1336146964E-03 2.4695627147E-03 -1.7514599893E-03 + 4.1939428849E-03 1.2227745028E-03 -1.1368494131E-03 + -4.2545756631E-05 -2.4129755958E-03 2.2745712391E-04 + 8.7561814330E-05 2.4464464236E-03 -5.5850129686E-04 + -2.1579359683E-03 6.5601703249E-04 2.3668153874E-03 + 1.7730860688E-03 -3.3264610688E-03 1.1089437466E-03 + 1.4685929455E-03 -5.9783995688E-04 6.4685461761E-04 + -3.3134041007E-04 3.3161266269E-04 7.6066034372E-04 +:F: + -1.3351553549E-02 3.8606030513E-02 1.7462089675E-02 + 1.1327228274E-01 -5.2114528435E-01 -4.5074372354E-01 + -8.0936775730E-02 1.5186412289E-01 1.4431605050E-02 + -8.4237035734E-02 6.3862020236E-02 4.4912732850E-02 + -8.8905297264E-03 -6.6845216385E-03 -1.0764487943E-02 + -2.7932301695E-02 6.0225003056E-03 -9.4913446685E-03 + 3.8812884824E-01 -3.5629537845E-02 -2.3987415084E-01 + 4.2110695146E-02 4.5863114473E-02 -5.3050765314E-02 + 3.5900646795E-02 -1.9812530066E-02 4.0986769930E-02 + -2.3869958388E-03 2.7166070110E-02 2.5857132769E-03 + 1.4492795202E-02 7.9829647263E-02 8.0475056882E-02 + 2.4326865039E-02 -2.8882179397E-02 1.3637773297E-02 + -1.5992068798E-01 1.6778222222E-01 -5.3444653540E-02 + -1.9617945209E-02 -1.4738200752E-02 -2.2094946621E-02 + 9.4392597285E-02 -1.2043940175E-02 4.0718561308E-02 + -2.3429261235E-02 -2.1200896379E-02 2.4688586819E-02 + 5.0435259202E-02 -5.6795210632E-03 8.5495099418E-02 + -2.7407232958E-02 5.0125275092E-02 3.8296044731E-02 + 1.2311960418E-02 -1.0293440691E-02 2.4947932235E-02 + 1.3776236444E-02 9.2514592424E-02 -9.4120303139E-03 + 8.7761981497E-02 9.5167194891E-03 8.5766076529E-02 + -8.1943949357E-02 -6.1385304597E-03 1.0677092146E-01 + 8.3110176603E-02 1.1688365875E-01 1.0293467690E-01 + -3.2471047149E-03 1.3596069421E-01 3.8216302305E-01 + -9.2080727940E-03 -2.9876144442E-02 -1.2973970318E-02 + -4.5715568056E-02 -3.3876603703E-02 8.4396198235E-02 + -1.0995242800E-02 8.1602489793E-02 4.7220284509E-02 + 4.8701094906E-02 3.1852776711E-02 1.1467004434E-01 + 1.6842662960E-02 3.4137172273E-02 -8.8010463161E-02 + -7.5611134339E-02 -1.9625618826E-01 -2.4415909132E-02 + -7.5978128922E-02 8.9791906639E-03 1.0401236610E-01 + 7.8630747266E-02 -7.8851021105E-02 7.9137342122E-02 + 7.7398446399E-02 -1.7804374358E-01 1.0920844806E-01 + 7.4617881682E-02 -1.5440604877E-01 -4.6615948142E-02 + 6.3159124999E-03 3.1490808162E-02 2.0601789265E-03 + 5.3247849224E-02 -2.2894512029E-02 -4.1506389361E-02 + -6.1821591720E-02 -6.0654089817E-02 1.0882644318E-01 + -3.4794755421E-02 7.6186471455E-02 1.1975716865E-01 + -5.2236571295E-02 -7.8554122831E-02 -4.1369490447E-02 + 2.6701627654E-02 4.7328405106E-03 1.5385697605E-02 + -4.9899572561E-02 2.9600043122E-02 6.9175288419E-02 + -2.2573695902E-02 4.3441231180E-02 5.9305289897E-03 + 7.2904326145E-03 -1.3832663649E-03 -3.0302486843E-02 + -7.3406716073E-02 -6.3136312390E-02 -1.8428274098E-01 + 9.4772074988E-03 5.6830167250E-02 5.7953250221E-03 + 5.3401020327E-02 6.8009406040E-03 -8.4936671467E-02 + -5.7338162105E-02 -1.4633069333E-02 5.1469494931E-02 + 8.7067271137E-03 1.1745680187E-01 4.8855369430E-02 + -3.8754545771E-02 -1.1780350785E-01 6.7195841707E-02 + -6.6383894740E-02 2.8180198598E-02 -1.4840995446E-01 + -6.0969950418E-03 -4.0938225975E-02 -3.7399679047E-02 + 7.5860151926E-03 2.2756639207E-02 -4.2735264625E-02 + -4.8084623739E-01 -1.3706782063E-01 2.2605445426E-01 + -4.5315000691E-02 -1.1199331166E-01 1.2959948712E-01 + -6.6838594616E-02 1.0202739392E-01 4.0773992732E-03 + 9.1956547113E-02 -1.6236836512E-01 -2.1147610498E-01 + 1.2939753419E-02 -3.7146076466E-02 -1.1858161651E-01 + 1.6002231743E-02 2.1918618639E-02 -8.5727903624E-03 + -1.5405821597E-01 6.1890955078E-01 1.8702928503E-01 + 1.1113694811E-02 -6.4942529345E-02 1.2966917562E-01 + -3.6792908442E-01 -1.3766000613E-02 -6.6698770808E-02 + 1.6640409438E-01 -1.8351522560E-01 -9.1326789347E-03 + -3.4902279301E-01 2.3241425346E-01 4.0987349747E-01 + -1.2753681637E-02 5.1905166531E-02 -2.2906891528E-02 + -2.7561311531E-01 -5.1482934510E-03 -3.1388811108E-01 + 2.5804475071E-01 -4.5775008465E-02 -9.9404783302E-02 + 2.4915554431E-02 -9.8970899243E-02 -5.7144609113E-02 + 1.5933845121E-01 -2.1625480792E-01 2.1151429591E-02 + -7.4697222970E-02 -1.8550136250E-01 -4.2336475739E-01 + -2.0905871919E-02 2.6945101697E-02 6.1812434280E-03 + -7.6807761220E-02 -4.5477107202E-02 -1.7699731999E-01 + 7.5422565969E-01 2.6742502802E-01 -2.8708828676E-01 + 3.8054133220E-01 6.7339664463E-02 -6.2190643187E-03 + 5.7722766523E-02 -2.9822200355E-02 3.6704628838E-01 + -1.8573080840E-01 1.0629012774E-02 2.7975985564E-02 + 4.3179254940E-02 -1.8546649372E-01 -2.6764084231E-02 + 1.2805195693E-01 1.6102327644E-01 9.7991861167E-03 + -1.3405538686E-01 6.1783864489E-02 -1.9860946102E-01 + 2.2824881850E-02 9.9461779477E-02 4.8275657021E-02 + -5.8580968117E-02 4.7677431513E-02 4.4688260842E-02 + -3.8928136118E-02 -5.2733640026E-02 -9.2105632237E-02 +:STRIO: + -2.6906339123E+02 1.4808786652E+01 -1.4545363430E+00 + 1.4808786652E+01 -1.4085207157E+02 2.9181513731E+01 + -1.4545363430E+00 2.9181513731E+01 -2.3748927651E+02 +:STRESS: + -2.5098112206E+02 5.0457575502E+00 3.5089794416E+00 + 5.0457575502E+00 -2.4142428023E+02 -2.1202381310E+01 + 3.5089794416E+00 -2.1202381310E+01 -2.7238276817E+02 +:PRESIO: 2.1580157977E+02 +:PRES: 2.5492939015E+02 +:PRESIG: 2.1849909952E+02 +:MIND: +H - H: 1.3375192526E+00 +O - O: 2.6524838981E+00 +H - O: 1.3858801334E+00 +:MDSTEP: 57 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50307.6505224705 +:TEN: -2.4707728615E+01 +:KEN: 2.3602199912E-01 +:KENIG: 2.3897227411E-01 +:FEN: -2.4943750615E+01 +:UEN: -2.4707586319E+01 +:TSEN: -2.3616429509E-01 +:TENX: -2.4693778938E+01 +:R: + 1.1355712337E+01 2.2077534183E+00 7.6435186584E-01 + 3.9909917443E+00 2.7794076921E+00 1.1846808885E+01 + 1.0517087079E+01 5.8955522406E-01 8.9759620573E+00 + 1.0251848521E+01 4.5052937949E+00 8.7493949593E+00 + 4.9057190242E+00 6.6829204021E+00 1.0767739531E+01 + 5.9212164358E+00 5.4552296603E+00 1.0717470010E+01 + 9.1412537386E+00 7.0531559528E+00 1.0995071998E+01 + 4.7611681501E+00 9.3892813592E+00 1.1397955268E+01 + 1.0078759300E+01 9.3083150321E+00 9.9918647486E+00 + 9.6425348696E+00 8.1236849804E-01 1.6775644351E-01 + 3.6736197219E+00 1.2737785322E+00 1.2690472931E+00 + 8.6702182748E+00 1.2984407080E+00 2.4088324888E+00 + 2.9446501820E+00 4.9164781299E+00 4.0399903780E+00 + 6.8560104477E+00 5.5532198489E+00 2.7175344826E+00 + 4.7574479087E+00 8.0103816644E+00 6.3100001750E-01 + 1.1745705615E+01 6.3601750544E+00 1.5543007946E+00 + 1.9216503801E+00 1.1792232885E+01 2.6115957912E+00 + 6.9979754713E+00 8.8544376704E+00 1.0486537402E+00 + 1.6958536744E+00 1.1190648690E+01 6.7515814040E+00 + 6.1191420418E+00 2.1629905971E+00 4.9165494003E+00 + 5.6588648643E+00 3.0126839778E-01 5.7690439271E+00 + 2.4787970936E+00 4.2764288300E+00 5.3961843002E+00 + 3.8569200347E+00 5.5839118420E+00 4.9079901361E+00 + 8.2962221808E+00 5.0657391490E+00 6.4007290977E+00 + 1.1345075007E+01 9.6617164908E+00 7.1726299419E+00 + 3.8866935155E+00 8.3629444451E+00 6.0383522829E+00 + 6.2993965020E+00 9.3683288999E+00 6.3497721795E+00 + 2.0275643710E+00 9.5115286188E+00 2.0052160219E+00 + 1.2879954714E+00 1.0148786170E+01 4.4761309773E-01 + 1.0853680895E+01 1.0643857306E+01 9.0887914508E+00 + 1.5592636485E+00 3.5815697431E+00 9.4886457433E+00 + 2.7693538785E+00 3.2817228381E+00 9.2640971456E+00 + 8.1729617361E+00 2.8908930240E+00 9.8112892555E+00 + 9.1545551142E+00 5.7425110931E+00 1.0547260850E+01 + 1.8953486313E+00 8.3407577332E+00 9.5229810765E+00 + 9.1183237277E+00 6.5765797834E+00 8.9689324955E+00 + 6.7343991116E-01 1.1188533499E+01 1.9568597949E+00 + 6.6472898507E+00 4.4452462930E-01 2.0554490708E+00 + 6.5741877304E+00 1.1676019743E+01 9.8709032295E-01 + 1.0132451739E+01 1.5951214936E+00 3.1726338593E+00 + 2.8844323391E+00 1.0488896858E+00 2.7698276488E+00 + 7.9646574482E+00 2.6219144038E+00 2.0224613107E+00 + 2.6722801305E-01 6.1093646619E+00 3.6072025372E+00 + 6.4200935686E+00 7.5153032479E+00 3.2762419898E+00 + 1.0393728085E+01 5.7270758190E+00 5.5441300837E+00 + 1.0185031721E+01 2.3611508438E-01 6.5185628891E+00 + 3.5310113969E+00 1.0469013880E+01 6.3792724972E+00 + 8.4298504586E+00 9.5291750743E+00 9.1191977093E+00 + 3.4703816830E+00 1.9628462234E+00 7.5752575682E+00 + 3.2060254292E+00 2.8829549541E+00 6.5096497104E+00 + 9.6222941684E+00 3.0799214229E+00 7.0900067554E+00 + 1.1841773290E+01 5.4234358511E+00 6.8806710564E+00 + 6.5085937009E+00 7.7788893568E+00 4.9647889870E+00 + 6.5395812769E+00 7.1632217341E+00 6.3242259558E+00 + 2.3015777653E-01 3.0561777587E-01 5.6111884774E-01 + 3.7296843167E+00 1.1921905183E+01 2.5426498377E-01 + 8.0977653098E+00 1.1664133429E+01 1.1637687372E+01 + 1.1549923539E+01 4.3423473735E+00 3.0523522162E-01 + 3.7924718660E+00 3.8080375601E+00 6.5919925490E-01 + 7.3915400658E+00 4.1555038398E+00 1.7351274723E-01 + 2.7116117103E-01 8.3531702669E+00 6.0753733008E-01 + 2.8573838638E+00 7.8636148939E+00 5.5893451939E-01 + 8.0883637030E+00 7.5080075019E+00 1.1914287613E+01 + 1.1993575100E+01 1.1662993940E+01 5.0070284325E+00 + 4.4165412176E+00 1.1950941119E+01 4.6537330382E+00 + 7.4856401657E+00 1.5131780484E-01 4.8865605345E+00 + 1.1739185124E+01 3.9002563143E+00 4.5479727441E+00 + 3.8030207847E+00 3.6488677872E+00 3.3976443699E+00 + 8.1994390364E+00 4.6033521049E+00 5.0165822541E+00 + 4.2653513899E-01 8.0815208500E+00 4.7192441263E+00 + 4.1280694533E+00 8.7358578865E+00 4.2274074722E+00 + 7.6757526540E+00 8.1536992669E+00 4.4140482132E+00 + 1.1960124118E+01 1.1836331573E+01 9.5707099531E+00 + 4.8362541436E+00 4.8658991303E-01 7.5791807872E+00 + 8.9336088373E+00 1.9335062186E-01 7.8199254464E+00 + 1.1828685593E+01 3.6468158892E+00 8.4738635059E+00 + 3.8929362563E+00 4.3426260097E+00 8.0488617420E+00 + 7.5074023370E+00 4.0704389303E+00 8.8997802581E+00 + 4.3216947270E-01 6.9636297690E+00 8.3725545219E+00 + 4.4005654529E+00 7.8112020135E+00 8.3484473764E+00 + 7.8513484570E+00 8.1016038962E+00 8.3075540393E+00 +:V: + -3.9457065821E-03 -3.2190146872E-03 7.6960004145E-03 + 7.7911164166E-04 7.5203037772E-03 -4.5764056340E-03 + 9.1971871018E-03 3.9411485731E-03 -9.8762717405E-03 + -1.2925646174E-02 1.6764275813E-03 -6.4362962419E-03 + 1.9733986403E-03 7.8455897772E-03 -9.3901130088E-04 + -9.6073251281E-03 -2.9079655871E-03 -1.7075407287E-03 + 3.3277391025E-03 -1.1111678705E-02 -7.9128727829E-03 + 5.4246647920E-03 -8.9177569143E-04 -3.0863110682E-03 + 1.0703128012E-02 5.1193285975E-03 -1.0100208050E-02 + -1.0083178577E-02 -8.4033480621E-04 -1.0798945836E-02 + -7.1577685754E-04 7.1085107149E-04 -7.0401574252E-03 + 5.2611425523E-03 3.1196041020E-03 -9.9749677672E-03 + 1.3463823534E-02 6.0236083846E-05 1.7823681388E-03 + 1.2274407370E-02 -3.6285816695E-03 1.8145260217E-04 + -1.1458465674E-02 1.3636742192E-02 -1.4351523718E-02 + -1.6195043003E-03 -1.2534529552E-02 -8.4394334155E-03 + -8.5196294709E-03 1.0745296650E-02 -1.6097828243E-03 + -6.0936771210E-03 -1.9587190499E-03 -7.0309425639E-03 + 8.2825789510E-03 -9.5771834922E-03 -4.5235600654E-03 + 8.2793707651E-03 1.0968793183E-03 -9.2440425541E-03 + -1.6282679591E-02 -2.6549553127E-04 -8.6163123695E-03 + 1.1369142367E-02 -4.2443012879E-03 -7.3500064045E-03 + -1.2163357463E-03 1.3388733484E-03 -9.2880249592E-03 + 4.1660001699E-03 2.0236785938E-05 3.0312903837E-03 + -1.9008798857E-03 -1.8063809062E-04 2.0418277258E-04 + -3.2242977888E-03 -1.6558389049E-03 7.0700762912E-03 + -7.3801566255E-03 1.5216730266E-03 -3.9277144720E-03 + 1.1603306413E-02 -2.9654667032E-03 1.5779671352E-02 + -1.3115504199E-02 -2.2183083144E-03 1.8475895842E-03 + 1.3394098716E-02 -9.0444710303E-03 -1.5066361007E-02 + 1.0486751698E-02 1.0184092954E-03 -1.3153307611E-02 + -5.7900189303E-03 4.4757693450E-04 -4.8348717135E-03 + 1.5802417989E-03 -3.0578852458E-03 -3.8001404045E-03 + -1.1797505671E-02 -3.7548755976E-03 -7.4413925927E-04 + -8.1801321281E-03 6.7824050714E-03 -9.8032898068E-03 + 5.5866888486E-03 -4.1482607592E-04 -1.2042709265E-02 + 2.4407271605E-03 -3.8495870404E-04 -5.0732836708E-03 + 1.2885940103E-02 7.4591489392E-03 -7.1079069830E-03 + -7.6958817267E-03 3.7779533550E-03 -8.1183227328E-03 + -6.6404189290E-03 -4.1323935419E-03 7.9003107008E-04 + -6.7424720789E-03 -1.4321166069E-02 -3.8130429666E-03 + -4.2772841882E-04 3.8612302253E-03 -4.8268273616E-03 + -1.8896989447E-04 -1.0269936808E-03 1.0872251530E-03 + 1.1208517820E-02 6.7564306167E-04 -5.5164416322E-03 + 1.2358764352E-02 -2.2201325093E-03 1.0847047233E-02 + -4.1353182243E-03 8.7481762084E-03 -3.0016463734E-03 + -5.7297708326E-03 -3.8588325292E-03 -4.2607275648E-03 + 1.9469214262E-03 -7.7237773351E-03 9.0781912504E-03 + 9.0838764003E-03 -1.0170498661E-02 7.5754659689E-03 + -1.2466083433E-03 1.7870772093E-03 -1.0093432138E-02 + 6.4576834284E-03 1.6035583643E-03 1.3289157314E-03 + -3.1516722915E-03 -7.4653552467E-03 -4.7542298209E-03 + 8.5124580015E-03 8.3827038659E-04 -4.4828714871E-03 + -5.7700817283E-03 4.7556894623E-04 -3.7642110193E-03 + 1.2225746084E-03 1.1408139648E-03 1.3626300968E-03 + -5.6360517893E-04 -1.2859433091E-03 8.9483167164E-06 + -4.4445442718E-04 -1.0056989964E-03 -1.4410739185E-03 + -2.3017750137E-03 2.9963105974E-03 1.5701434985E-03 + -1.0622750312E-03 4.2978669880E-05 2.2521370122E-03 + -2.3385232778E-03 2.9599253495E-04 2.9001619668E-04 + 5.3675686862E-04 5.5958623807E-04 1.2551352610E-03 + -4.6499147227E-03 -1.0367258126E-03 1.8753030516E-03 + -1.9283784647E-03 -2.2966812389E-03 7.3491850321E-04 + 9.4034776142E-05 -1.2038440847E-03 3.2763584974E-03 + 1.1902482118E-03 1.5824532742E-04 1.9242685816E-03 + -1.9702432246E-03 6.7512358341E-05 2.6022016713E-03 + -1.1916388759E-03 -8.9803845219E-04 1.3608388646E-03 + -3.2708802467E-04 -2.5489908425E-04 -2.7551054161E-03 + 4.1426920345E-04 1.6774341980E-03 2.2909818250E-03 + 1.6598849899E-03 4.5941025527E-04 2.7255016672E-03 + -2.1150299454E-04 3.5625361260E-03 -1.5636547143E-03 + -4.8163930850E-04 9.3199041286E-04 3.9581632111E-04 + 9.0148529925E-04 -9.3853259023E-04 5.6870179114E-03 + 3.1429282790E-03 2.4694117828E-03 -1.7118389611E-03 + 4.1802601202E-03 1.2252879807E-03 -1.1325025357E-03 + -2.5165008548E-05 -2.4532635937E-03 2.2336830546E-04 + 9.9263386762E-05 2.4704985290E-03 -5.6633159925E-04 + -2.1838740267E-03 6.7335681202E-04 2.3447093774E-03 + 1.7849157106E-03 -3.3220287618E-03 1.1178972405E-03 + 1.4647219970E-03 -5.9098062978E-04 6.5858104979E-04 + -3.4250505818E-04 3.2528105157E-04 7.4199734530E-04 +:F: + -6.7118190739E-02 4.8245313311E-02 7.6058460609E-02 + 6.4855078597E-02 -4.7849091372E-01 -3.3976172563E-01 + -1.0755749086E-01 3.5621713437E-01 -6.4862200747E-02 + -2.3581367781E-01 1.8541402441E-01 7.7073977368E-02 + -1.5604961477E-01 2.4654206623E-01 2.3552289132E-02 + 1.6864187121E-01 -1.0089568554E-01 3.5335289415E-02 + 3.6933944762E-01 1.0047201581E-01 -2.1410861933E-01 + -8.5649741697E-02 -3.8600863244E-02 1.3970985864E-02 + 1.5263868171E-02 -1.7826785758E-01 4.9197782020E-02 + 1.7568623122E-01 1.5584029322E-01 6.5589053153E-02 + 9.7108077008E-02 1.5180136955E-01 5.0470459074E-02 + 1.7344517138E-02 -1.3624902878E-01 -4.1626819669E-03 + -1.9632171729E-01 1.7444426808E-01 -1.6821323267E-01 + 7.6713590919E-02 -2.1527911867E-02 5.1342112501E-02 + 2.1450372243E-01 -3.9988546250E-02 6.6513240002E-02 + -1.9818767202E-02 4.6596094144E-02 -5.8787358212E-02 + 5.8370432496E-03 -8.9505146485E-02 6.8203225801E-02 + -1.0475921256E-01 1.5348261695E-01 1.6663243557E-01 + -7.1858927051E-02 -1.4142198067E-02 -3.9237841584E-02 + 7.6328243737E-04 -4.5610133956E-02 3.5138687637E-02 + 1.9400316935E-01 9.2879491280E-02 3.6642685005E-02 + -9.9547842728E-02 -1.4208034534E-03 7.7153358745E-02 + 1.3897267960E-01 8.7912683540E-02 1.0198789436E-01 + 8.6995218776E-02 1.7188869463E-01 4.2337503859E-01 + -2.3062097429E-02 -1.2633820333E-02 -3.4690350287E-02 + -4.6484506566E-02 2.4452380014E-02 2.0445390518E-01 + -2.7491347890E-02 -6.9926238369E-03 3.7071377116E-02 + 2.5085591705E-02 -9.0872150196E-02 -5.4451605664E-03 + 6.7651422015E-02 -3.3160185287E-02 -8.0013195213E-02 + -2.1728725048E-01 -2.2923767148E-01 -1.5106928678E-01 + -1.4769587321E-01 7.1082495711E-02 2.8319788278E-02 + 1.5847370868E-01 -1.2368324645E-01 6.1825601888E-03 + 1.2315270317E-01 -2.1374089166E-01 1.5701938400E-01 + -4.4925824747E-02 -2.4462797457E-01 6.4099771756E-03 + 1.6218026233E-02 -6.3603592478E-02 -2.9142595154E-02 + 5.7035971492E-02 -2.4766003693E-03 8.2122746230E-02 + -6.6678251566E-02 -2.2908915583E-01 1.6004706741E-01 + -1.8829935105E-02 1.0009508210E-01 1.3407857367E-01 + -1.2934801282E-01 -8.6224887697E-02 -4.4786899535E-02 + 1.0768736914E-01 5.7528990059E-02 2.5317357145E-02 + 1.0400461553E-01 1.3581753929E-01 1.1578612179E-01 + -6.7057463620E-02 1.4819053320E-01 1.7035010468E-02 + -9.2921038521E-02 2.2019524674E-02 -4.3699978885E-03 + -2.0454778787E-01 -1.7350605929E-01 -3.7892452349E-01 + -1.1577766908E-02 -1.4339199959E-02 -6.1879564454E-02 + 2.1492154139E-01 9.9989466389E-02 -1.8590341447E-01 + -7.9008342569E-02 1.3625242600E-02 -3.9456115795E-03 + 3.7929769914E-02 1.5329888241E-01 4.6096332865E-02 + -1.6459505310E-01 -1.7063228341E-02 1.0558548319E-01 + -1.4113826179E-02 3.3951174345E-02 -4.2505029222E-02 + -7.0669171876E-02 -6.6879081573E-02 4.3019354611E-02 + -6.9165534184E-02 -1.4073287940E-02 1.1996738444E-02 + -4.7480583163E-01 -1.3625596145E-01 2.4667472400E-01 + -4.7792369125E-03 -9.6649078144E-02 1.7409314271E-01 + -7.1535840296E-02 1.0850041764E-01 -4.1526667842E-02 + 1.6085420873E-01 -1.5088793794E-01 -1.0125898476E-01 + -2.1368801278E-01 -8.3350895760E-02 6.0841359811E-02 + 3.2149969424E-02 9.1881563786E-03 1.0620655595E-02 + -9.1490103280E-02 5.0207505518E-01 4.3530864133E-01 + 4.0908664369E-02 -9.2175170364E-02 -6.3084419740E-03 + -1.2423244631E-01 -2.1647080798E-01 -1.1824319225E-02 + -1.9484216042E-02 -5.6137735231E-02 -1.3369369472E-01 + -2.5897681952E-01 1.3416031107E-01 2.1291638585E-01 + 5.8608760141E-02 1.5848334925E-02 -3.9877742158E-02 + -2.2775197766E-01 -5.8567818726E-03 -3.1342738792E-01 + 1.8368742690E-01 6.1338586025E-02 -2.1064187051E-01 + 4.3367214115E-02 -5.9310660205E-02 -3.5127958261E-03 + 2.0244762631E-01 -1.2532176931E-01 -5.0832040468E-02 + -1.7637424698E-01 -2.5336652871E-01 -4.7423542427E-01 + -1.2075305791E-01 2.9398554480E-02 1.2351513619E-01 + -1.0053078468E-02 1.5852778985E-03 -2.9768689084E-01 + 9.2032781221E-01 2.8007054269E-01 -2.0850124253E-01 + 7.2524819367E-01 1.1850314726E-01 7.2079702475E-02 + -1.4837991206E-01 -1.4708576487E-01 3.1472970566E-01 + -3.0373196520E-01 -6.1783984279E-02 1.1368323160E-01 + 2.0453202671E-01 -2.1096217127E-01 -4.6899833580E-02 + 3.0494986524E-02 4.4545805690E-03 -8.0512596071E-02 + -7.8393723533E-02 1.3590992560E-01 -2.8012777112E-01 + 1.8232334243E-02 1.9836970328E-01 -7.0655988538E-04 + -9.9856851207E-02 9.1205732555E-02 7.4624792384E-02 + -9.4806153230E-02 -5.9877708276E-02 -2.2448267774E-01 +:STRIO: + -2.6913466291E+02 1.5135641490E+01 -1.5614350853E+00 + 1.5135641490E+01 -1.4203110932E+02 2.9297675301E+01 + -1.5614350853E+00 2.9297675301E+01 -2.3973768880E+02 +:STRESS: + -2.5467352591E+02 7.9802235872E-01 -5.2776647437E+00 + 7.9802235872E-01 -2.6806840144E+02 -1.4827022025E+01 + -5.2776647437E+00 -1.4827022025E+01 -2.5645378152E+02 +:PRESIO: 2.1696782034E+02 +:PRES: 2.5973190296E+02 +:PRESIG: 2.1967991810E+02 +:MIND: +H - H: 1.2667472534E+00 +O - O: 2.6325984337E+00 +H - O: 1.3438965327E+00 +:MDSTEP: 58 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50312.4088675966 +:TEN: -2.4706253066E+01 +:KEN: 2.3604432324E-01 +:KENIG: 2.3899487728E-01 +:FEN: -2.4942297389E+01 +:UEN: -2.4706133094E+01 +:TSEN: -2.3616429509E-01 +:TENX: -2.4693781175E+01 +:R: + 1.1339208635E+01 2.1945289923E+00 7.9641424122E-01 + 3.9943706396E+00 2.8094513986E+00 1.1827057540E+01 + 1.0554941655E+01 6.0671293223E-01 8.9348926465E+00 + 1.0197747331E+01 4.5126709718E+00 8.7229080946E+00 + 4.9135318114E+00 6.7159993504E+00 1.0763903927E+01 + 5.8818047907E+00 5.4429468112E+00 1.0710477732E+01 + 9.1559005691E+00 7.0073529428E+00 1.0961789780E+01 + 4.7834437579E+00 9.3854967927E+00 1.1385200872E+01 + 1.0123139021E+01 9.3291100268E+00 9.9501330257E+00 + 9.6011681093E+00 8.0924962725E-01 1.2316792730E-01 + 3.6708802060E+00 1.2770769883E+00 1.2399966466E+00 + 8.6920561164E+00 1.3110484327E+00 2.3674954507E+00 + 2.9999752828E+00 4.9171337214E+00 4.0469833942E+00 + 6.9070431734E+00 5.5381361430E+00 2.7184057611E+00 + 4.7104735375E+00 8.0667870581E+00 5.7169494548E-01 + 1.1738949708E+01 6.3083516238E+00 1.5191984968E+00 + 1.8863662378E+00 1.1836543461E+01 2.6050850363E+00 + 6.9724848889E+00 8.8466797275E+00 1.0199116442E+00 + 1.7300020224E+00 1.1150936487E+01 6.7327484871E+00 + 6.1534461294E+00 2.1674289247E+00 4.8783321386E+00 + 5.5918555473E+00 3.0038460291E-01 5.7334309188E+00 + 2.5256689539E+00 4.2588409327E+00 5.3659120222E+00 + 3.8522040920E+00 5.5896635570E+00 4.8697462453E+00 + 8.3136848466E+00 5.0662230710E+00 6.4142734800E+00 + 1.1337145782E+01 9.6609386822E+00 7.1733951494E+00 + 3.8732267131E+00 8.3561410429E+00 6.0681202345E+00 + 6.2687557431E+00 9.3746170769E+00 6.3335855273E+00 + 2.0756964878E+00 9.4990308667E+00 2.0705801998E+00 + 1.2338140085E+00 1.0139518302E+01 4.5508162292E-01 + 1.0908668320E+01 1.0605851542E+01 9.0260182988E+00 + 1.6023676039E+00 3.5859545686E+00 9.4342161106E+00 + 2.7457340709E+00 3.2832893184E+00 9.2440801495E+00 + 8.1797954890E+00 2.8777263894E+00 9.7959103407E+00 + 9.1055722302E+00 5.7263848625E+00 1.0544192722E+01 + 1.8614952246E+00 8.3687099164E+00 9.4822971765E+00 + 9.1416027259E+00 6.5748553506E+00 8.9192294185E+00 + 6.8339690592E-01 1.1186405358E+01 1.9362131595E+00 + 6.7006338395E+00 4.7566165023E-01 2.0263123325E+00 + 6.5420018129E+00 1.1691471512E+01 9.5335100742E-01 + 1.0105190426E+01 1.5781344503E+00 3.1759659691E+00 + 2.8567396378E+00 9.8987169770E-01 2.7542993050E+00 + 7.9627292447E+00 2.6382568103E+00 2.0025029029E+00 + 2.6622881276E-01 6.1051609697E+00 3.6116968549E+00 + 6.4660555522E+00 7.5176986654E+00 3.2525048229E+00 + 1.0444904809E+01 5.7178441995E+00 5.5889265231E+00 + 1.0168398899E+01 2.7259243615E-01 6.5056940512E+00 + 3.5070884532E+00 1.0453058041E+01 6.3616106675E+00 + 8.4380050438E+00 9.4975314559E+00 9.1569169096E+00 + 3.5076340437E+00 1.9206690535E+00 7.6068892821E+00 + 3.2008277481E+00 2.8904380274E+00 6.4677326183E+00 + 9.6488845499E+00 3.0864094711E+00 7.0956127237E+00 + 1.1828554592E+01 5.3924733365E+00 6.8610017011E+00 + 6.5427565847E+00 7.7820452579E+00 4.9467901218E+00 + 6.5156640925E+00 7.1649671115E+00 6.3090356402E+00 + 2.3520207237E-01 3.1037608033E-01 5.6675220118E-01 + 3.7273963719E+00 1.1916533172E+01 2.5427238814E-01 + 8.0958612761E+00 1.1659942289E+01 1.1631734677E+01 + 1.1540396461E+01 4.3547640982E+00 3.1174360454E-01 + 3.7880439408E+00 3.8083627361E+00 6.6865764526E-01 + 7.3818633023E+00 4.1567031604E+00 1.7471246668E-01 + 2.7334861085E-01 8.3554252649E+00 6.1273402397E-01 + 2.8381130651E+00 7.8593031803E+00 5.6666492579E-01 + 8.0802983449E+00 7.4985314177E+00 1.1917394844E+01 + 1.1993981868E+01 1.1658010930E+01 5.0205910488E+00 + 4.4214058095E+00 1.1951595030E+01 4.6616136510E+00 + 7.4775310605E+00 1.5161548826E-01 4.8972800127E+00 + 1.1734260744E+01 3.8965182674E+00 4.5536098146E+00 + 3.8017249427E+00 3.6477749933E+00 3.3862147819E+00 + 8.2011037190E+00 4.6102276549E+00 5.0259350811E+00 + 4.3337683719E-01 8.0834328493E+00 4.7305723594E+00 + 4.1271902284E+00 8.7506183159E+00 4.2208418610E+00 + 7.6740268325E+00 8.1576426643E+00 4.4156270301E+00 + 1.1964071569E+01 1.1832477855E+01 9.5942929911E+00 + 4.8492321526E+00 4.9677785095E-01 7.5721806744E+00 + 8.9508391031E+00 1.9840901684E-01 7.8152666781E+00 + 1.1828641261E+01 3.6365899449E+00 8.4747752025E+00 + 3.8933564503E+00 4.3528628523E+00 8.0464917795E+00 + 7.4983313455E+00 4.0732685413E+00 8.9094125586E+00 + 4.3956990995E-01 6.9499243750E+00 8.3771858817E+00 + 4.4066046928E+00 7.8087802418E+00 8.3511978130E+00 + 7.8499016435E+00 8.1029340256E+00 8.3105624383E+00 +:V: + -4.0364080989E-03 -3.1701975659E-03 7.8058456279E-03 + 8.5792029112E-04 7.0090387951E-03 -4.9800889733E-03 + 9.1182235194E-03 4.3576211856E-03 -9.9910246885E-03 + -1.3218260093E-02 1.8822324865E-03 -6.3764164982E-03 + 1.8064880291E-03 8.1427851324E-03 -9.1501291833E-04 + -9.4506392589E-03 -3.0350933504E-03 -1.6726648297E-03 + 3.7420573556E-03 -1.1018778119E-02 -8.1665637488E-03 + 5.3458412314E-03 -9.2936804402E-04 -3.0853336068E-03 + 1.0757083414E-02 4.9351184889E-03 -1.0075635945E-02 + -9.9073273700E-03 -6.5882689757E-04 -1.0758924889E-02 + -6.0994811704E-04 8.8914886292E-04 -7.0008569020E-03 + 5.3001100030E-03 2.9784285409E-03 -1.0017148326E-02 + 1.3282738616E-02 2.5945998145E-04 1.5927703283E-03 + 1.2399234303E-02 -3.6656962336E-03 2.3892669548E-04 + -1.1247524458E-02 1.3632306163E-02 -1.4314668980E-02 + -1.6469969852E-03 -1.2520545268E-02 -8.5257277916E-03 + -8.5511879665E-03 1.0674824600E-02 -1.5377010343E-03 + -6.2299003528E-03 -1.7926225678E-03 -6.8650885503E-03 + 8.2174359102E-03 -9.6185169836E-03 -4.5819657502E-03 + 8.3066806559E-03 1.0513348802E-03 -9.2333809185E-03 + -1.6087186456E-02 -1.5334054848E-04 -8.5967528347E-03 + 1.1282971244E-02 -4.2616996830E-03 -7.2792609138E-03 + -1.0540941948E-03 1.4556854762E-03 -9.1959572430E-03 + 4.2789720791E-03 2.1187595354E-04 3.5182782309E-03 + -1.9337585510E-03 -1.9968764524E-04 1.6367549778E-04 + -3.2860419915E-03 -1.6309742591E-03 7.3093106057E-03 + -7.4378445997E-03 1.5161027684E-03 -3.9007145047E-03 + 1.1662457938E-02 -3.0684766308E-03 1.5813432193E-02 + -1.3073386596E-02 -2.2695672012E-03 1.7752127464E-03 + 1.3202300590E-02 -9.3186600834E-03 -1.5289492415E-02 + 1.0338151162E-02 1.1080613663E-03 -1.3167250440E-02 + -5.6151549723E-03 3.0748727343E-04 -4.8484964560E-03 + 1.7263314476E-03 -3.3077281592E-03 -3.6392468799E-03 + -1.1892208754E-02 -4.0478909714E-03 -7.4697826284E-04 + -8.1912368054E-03 6.7321660883E-03 -9.8669895910E-03 + 5.6684783300E-03 -4.2336688381E-04 -1.1986785140E-02 + 2.3774425016E-03 -6.5443469604E-04 -4.9054064806E-03 + 1.2906486325E-02 7.5899776537E-03 -6.9847780990E-03 + -7.8781462377E-03 3.6967929018E-03 -8.1860159974E-03 + -6.5365710635E-03 -4.0813272703E-03 8.2543357900E-04 + -6.6360345625E-03 -1.4206665155E-02 -3.6986337953E-03 + -5.0516538880E-04 4.0404198465E-03 -4.8177713607E-03 + -2.9762672856E-04 -1.0047870341E-03 1.0848576543E-03 + 1.1012868517E-02 4.7843913889E-04 -5.9672496886E-03 + 1.2374325079E-02 -2.2398527463E-03 1.0802458107E-02 + -3.9087764169E-03 8.8939074026E-03 -3.2298025831E-03 + -5.8273681253E-03 -3.8590666407E-03 -4.2804885174E-03 + 1.9992813962E-03 -7.5813389731E-03 9.1612712687E-03 + 8.9122968298E-03 -1.0193734143E-02 7.7059308605E-03 + -1.2610830825E-03 1.8198576396E-03 -1.0155995243E-02 + 6.3988237299E-03 1.5296677762E-03 1.3772307431E-03 + -3.2328870662E-03 -7.5063454618E-03 -4.7436071140E-03 + 7.9954875449E-03 6.8309867101E-04 -4.2129899479E-03 + -5.7986152114E-03 3.6969562181E-04 -3.5769548469E-03 + 1.2158363745E-03 1.1608792005E-03 1.3602950826E-03 + -5.4204023405E-04 -1.3117906040E-03 -5.6378366096E-06 + -4.7711481051E-04 -1.0217654890E-03 -1.4371582179E-03 + -2.3044259663E-03 3.0057707805E-03 1.5759023889E-03 + -1.0787619784E-03 1.1412158530E-04 2.3222009779E-03 + -2.3403296836E-03 2.8439655391E-04 2.8970672428E-04 + 5.2055660011E-04 5.2961300723E-04 1.2577681171E-03 + -4.6675568193E-03 -1.0484781935E-03 1.8631623068E-03 + -1.9686605316E-03 -2.2851503308E-03 7.6635572613E-04 + 1.0255224657E-04 -1.2054891317E-03 3.2812643732E-03 + 1.1593900996E-03 1.5699741515E-04 1.8836030892E-03 + -1.9507744036E-03 7.6554357955E-05 2.5810783160E-03 + -1.1895867876E-03 -9.0912188755E-04 1.3647344483E-03 + -2.9925124330E-04 -2.7480239177E-04 -2.7722942153E-03 + 3.9031631879E-04 1.6469728574E-03 2.2310840597E-03 + 1.6476490021E-03 4.6494789638E-04 2.7514051506E-03 + -2.1319269108E-04 3.5733038554E-03 -1.6092513055E-03 + -3.4999092844E-04 9.7591418348E-04 3.6780746051E-04 + 1.0047622156E-03 -9.2516484392E-04 5.7170325938E-03 + 3.1332221063E-03 2.4547358157E-03 -1.6719897545E-03 + 4.1496517918E-03 1.2198748471E-03 -1.1190132493E-03 + 2.8873083064E-06 -2.4891531446E-03 2.1892547501E-04 + 1.0301158723E-04 2.4772014361E-03 -5.7931592786E-04 + -2.2024185535E-03 6.9463773714E-04 2.3128237770E-03 + 1.7930346058E-03 -3.3049057311E-03 1.1207413138E-03 + 1.4555601558E-03 -5.7982805543E-04 6.7107370011E-04 + -3.5718116026E-04 3.1809630414E-04 7.1201360666E-04 +:F: + -7.1956493655E-02 5.6225569887E-02 7.6195722166E-02 + 7.0670726160E-02 -4.7043360886E-01 -3.5119906651E-01 + -8.3549544471E-02 3.6095979138E-01 -8.4013776983E-02 + -2.1176946943E-01 1.7049062750E-01 6.4863267395E-02 + -1.5107136687E-01 2.3733344784E-01 2.4238220593E-02 + 1.6265615744E-01 -1.0856994159E-01 3.6017795308E-02 + 3.4741519354E-01 1.2597956912E-01 -1.9219586679E-01 + -8.4294831120E-02 -2.3162524548E-02 4.8733059292E-03 + 2.1143680529E-02 -1.7699119017E-01 5.0398356973E-02 + 1.9225848573E-01 1.7090197582E-01 6.5294516017E-02 + 9.4651878820E-02 1.6064516685E-01 5.8296868816E-02 + 2.2636202051E-02 -1.3155970885E-01 -1.5387297532E-02 + -1.9965167629E-01 1.7874225702E-01 -1.7810688787E-01 + 7.6743842013E-02 -2.4215423566E-02 4.9639057766E-02 + 2.2333207845E-01 -4.3482094706E-02 7.8446603374E-02 + -1.9988519371E-02 4.7707399151E-02 -4.7554719748E-02 + -1.4606357372E-02 -9.5116127382E-02 6.8629327107E-02 + -1.0318536470E-01 1.5211232198E-01 1.6665148549E-01 + -8.9653342876E-02 -6.1098949795E-03 -3.9324782417E-02 + 1.7988716005E-03 -4.1288781476E-02 3.5027103314E-02 + 2.4316452484E-01 1.0761005096E-01 4.5832331545E-02 + -1.1638970818E-01 -5.9230144107E-03 8.9130424838E-02 + 1.5566612828E-01 1.1194665598E-01 1.1287585630E-01 + 9.0376757614E-02 1.6806056330E-01 4.2397438491E-01 + -2.4742666349E-02 -2.0167974002E-02 -3.8321274095E-02 + -4.5205089249E-02 2.8849230797E-02 1.8086969290E-01 + -3.3961393405E-02 -1.1327538692E-02 3.2614091848E-02 + 1.5552033296E-02 -7.5477888325E-02 -2.2125490551E-02 + 7.9795104663E-02 -4.5500314947E-02 -5.8661262464E-02 + -1.9731006489E-01 -2.0716710856E-01 -1.6135033109E-01 + -1.7413016455E-01 8.2358221606E-02 1.9857734239E-02 + 1.8391885764E-01 -1.2738547081E-01 -3.5560894071E-03 + 1.2732116126E-01 -2.1265020394E-01 1.4955138412E-01 + -5.7721024621E-02 -2.5450818947E-01 -7.3224188188E-03 + 9.4256242662E-03 -6.3144984007E-02 -2.9544739551E-02 + 5.7127183000E-02 -1.0379262381E-02 8.3875963183E-02 + -5.9150459867E-02 -2.4695869596E-01 1.6597414642E-01 + -1.6147721956E-02 9.0707126224E-02 1.2381678098E-01 + -1.5141401856E-01 -7.8737484463E-02 -3.0327888784E-02 + 1.1340239916E-01 5.5996546015E-02 3.3124227608E-02 + 1.2224621707E-01 1.4675623205E-01 1.0837023773E-01 + -6.7982299747E-02 1.4837356780E-01 2.5793576331E-02 + -9.8841628334E-02 2.3079324976E-02 -5.8584266450E-03 + -2.0476703859E-01 -1.8017558886E-01 -3.9044718100E-01 + -2.9324050199E-02 -8.3462247616E-03 -7.7376846181E-02 + 2.0999948028E-01 1.1011094623E-01 -2.0231665619E-01 + -6.2412373385E-02 7.3518085100E-03 -7.4994732371E-03 + 4.4189096089E-02 1.4227515701E-01 5.1000778459E-02 + -1.9022979390E-01 3.2215042419E-02 8.3926290943E-02 + -4.6605182572E-03 1.4310168399E-02 -1.2556799033E-02 + -6.9576580418E-02 -7.3128655346E-02 3.5347861687E-02 + -5.7476981383E-02 -1.7277154977E-02 3.3209485604E-02 + -4.8974326308E-01 -1.4374159849E-01 2.5707889668E-01 + -1.3865087946E-02 -9.3858333950E-02 1.7905864931E-01 + -7.7285907648E-02 1.2409964933E-01 -5.1395134102E-02 + 1.6794491604E-01 -1.5682473271E-01 -1.0474124550E-01 + -2.2711930782E-01 -9.8833149347E-02 5.7816277169E-02 + 3.1847778463E-02 -7.7890562946E-03 1.4106097385E-03 + -9.4129168405E-02 4.9886155344E-01 4.5313223201E-01 + 3.6612121452E-02 -8.4316491750E-02 -1.0825604088E-02 + -1.2776394791E-01 -2.3067438398E-01 -6.3366129878E-03 + -2.4425602984E-02 -6.3868307813E-02 -1.2002659740E-01 + -2.2391659760E-01 1.2952038059E-01 1.9785783460E-01 + 5.7312253440E-02 1.3977977120E-02 -3.5253340092E-02 + -2.5963956853E-01 -1.8702573001E-02 -3.4453359643E-01 + 1.7751027588E-01 6.3144175658E-02 -2.0170829451E-01 + 3.8036359420E-02 -5.7373449974E-02 -1.5037231540E-03 + 2.0434345832E-01 -1.4400966684E-01 -7.0131688739E-02 + -1.7950878030E-01 -2.4988681948E-01 -4.7097265693E-01 + -1.2482320206E-01 2.8428437302E-02 1.2159431962E-01 + -4.4506893531E-03 -6.6904591801E-03 -2.7618166854E-01 + 9.5659589505E-01 2.9803518803E-01 -2.0374212358E-01 + 6.9084183489E-01 1.1125945575E-01 1.0056193942E-01 + -1.2684635448E-01 -1.6853432894E-01 3.2236995667E-01 + -3.1181272743E-01 -6.8478663894E-02 1.2633464258E-01 + 1.9200116162E-01 -1.8689953554E-01 -2.5562917109E-02 + 1.7968222921E-02 -1.8766292315E-02 -7.7574173285E-02 + -8.6836196167E-02 1.3441234978E-01 -2.7258737305E-01 + 1.7607383707E-02 1.8929168882E-01 -8.4333726814E-03 + -9.3791706007E-02 9.2026357453E-02 7.2468808582E-02 + -9.6984695248E-02 -5.5723088565E-02 -2.3084364919E-01 +:STRIO: + -2.6729185784E+02 1.5539861755E+01 -1.3425310369E+00 + 1.5539861755E+01 -1.4249482092E+02 2.9357741726E+01 + -1.3425310369E+00 2.9357741726E+01 -2.4117834793E+02 +:STRESS: + -2.5312106982E+02 -7.6571664074E-01 -6.5742204965E+00 + -7.6571664074E-01 -2.6819860633E+02 -1.6518528803E+01 + -6.5742204965E+00 -1.6518528803E+01 -2.5362736190E+02 +:PRESIO: 2.1698834223E+02 +:PRES: 2.5831567935E+02 +:PRESIG: 2.1970069651E+02 +:MIND: +H - H: 1.1979335605E+00 +O - O: 2.6127143338E+00 +H - O: 1.3049827644E+00 +:MDSTEP: 59 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50109.8591285513 +:TEN: -2.4705744405E+01 +:KEN: 2.3509404642E-01 +:KENIG: 2.3803272200E-01 +:FEN: -2.4940838451E+01 +:UEN: -2.4704674156E+01 +:TSEN: -2.3616429509E-01 +:TENX: -2.4693592019E+01 +:R: + 1.1322338206E+01 2.1815413541E+00 8.2889274151E-01 + 3.9980852649E+00 2.8373603500E+00 1.1805632142E+01 + 1.0592479055E+01 6.2558523292E-01 8.8933535210E+00 + 1.0142556316E+01 4.5208566101E+00 8.6966729963E+00 + 4.9206555634E+00 6.7502471861E+00 1.0760173953E+01 + 5.8430759546E+00 5.4301346749E+00 1.0703639958E+01 + 9.1721940967E+00 6.9620496688E+00 1.0927548606E+01 + 4.8053690338E+00 9.3815970890E+00 1.1372444882E+01 + 1.0167701820E+01 9.3491199473E+00 9.9085566232E+00 + 9.5606183657E+00 8.0692113629E-01 7.8798697405E-02 + 3.6685765034E+00 1.2811302593E+00 1.2111622853E+00 + 8.7140410400E+00 1.3230671732E+00 2.3260079550E+00 + 3.0544755132E+00 4.9186234163E+00 4.0531598406E+00 + 6.9585307225E+00 5.5229108655E+00 2.7195099942E+00 + 4.6644502871E+00 8.1230973161E+00 5.1264240260E-01 + 1.1732087792E+01 6.2566517471E+00 1.4838077355E+00 + 1.8509468093E+00 1.1880495267E+01 2.5988816566E+00 + 6.9464649440E+00 8.8396157746E+00 9.9189130241E-01 + 1.7637976916E+00 1.1111120150E+01 6.7136964527E+00 + 6.1878239590E+00 2.1716833226E+00 4.8402052707E+00 + 5.5258515880E+00 3.0000053600E-01 5.6979636134E+00 + 2.5720877989E+00 4.2411919265E+00 5.3359973716E+00 + 3.8482044944E+00 5.5959478493E+00 4.8319554358E+00 + 8.3316018972E+00 5.0674909976E+00 6.4298191884E+00 + 1.1329086160E+01 9.6600654185E+00 7.1739832559E+00 + 3.8595236178E+00 8.3494591019E+00 6.0987876706E+00 + 6.2378983599E+00 9.3808644540E+00 6.3175200006E+00 + 2.1239927765E+00 9.4861576112E+00 2.1359658227E+00 + 1.1799011202E+00 1.0130020765E+01 4.6229104431E-01 + 1.0962841143E+01 1.0566808065E+01 8.9623737280E+00 + 1.6447423219E+00 3.5907314989E+00 9.3797753000E+00 + 2.7229262349E+00 3.2842652274E+00 9.2240084451E+00 + 8.1872355187E+00 2.8635438190E+00 9.7811989627E+00 + 9.0562270658E+00 5.7090420188E+00 1.0541084629E+01 + 1.8276212355E+00 8.3964211315E+00 9.4413980964E+00 + 9.1651922635E+00 6.5730792698E+00 8.8698224636E+00 + 6.9309725877E-01 1.1183122453E+01 1.9163005467E+00 + 6.7540042247E+00 5.0728064926E-01 1.9976970070E+00 + 6.5090490534E+00 1.1706585842E+01 9.1940609425E-01 + 1.0078405574E+01 1.5613759587E+00 3.1794587709E+00 + 2.8295637827E+00 9.3142507622E-01 2.7392463287E+00 + 7.9604806020E+00 2.6553217049E+00 1.9826266538E+00 + 2.6476715351E-01 6.1010568068E+00 3.6161724382E+00 + 6.5111509904E+00 7.5192591141E+00 3.2269031304E+00 + 1.0496042404E+01 5.7085561013E+00 5.6334477744E+00 + 1.0152712884E+01 3.0965235365E-01 6.4918579942E+00 + 3.4828291167E+00 1.0437106057E+01 6.3438802424E+00 + 8.4463810664E+00 9.4664904813E+00 9.1949456164E+00 + 3.5440710011E+00 1.8785616296E+00 7.6389723212E+00 + 3.1955984479E+00 2.8980020370E+00 6.4256771522E+00 + 9.6752014005E+00 3.0925691362E+00 7.1013940775E+00 + 1.1815042892E+01 5.3613713251E+00 6.8414496099E+00 + 6.5747025880E+00 7.7845374042E+00 4.9299548290E+00 + 6.4916367336E+00 7.1662784790E+00 6.2946507107E+00 + 2.4021064562E-01 3.1521624395E-01 5.7236614111E-01 + 3.7252025792E+00 1.1911058937E+01 2.5421836859E-01 + 8.0938203935E+00 1.1655685191E+01 1.1625804553E+01 + 1.1530869912E+01 4.3671999119E+00 3.1826521542E-01 + 3.7835523657E+00 3.8089811487E+00 6.7839985042E-01 + 7.3721895771E+00 4.1578553086E+00 1.7590812200E-01 + 2.7546527598E-01 8.3575492528E+00 6.1793690234E-01 + 2.8187912220E+00 7.8549457883E+00 5.7433965709E-01 + 8.0720862770E+00 7.4891132513E+00 1.1920624053E+01 + 1.1994423030E+01 1.1653026625E+01 5.0341588276E+00 + 4.4261273733E+00 1.1952239217E+01 4.6693071859E+00 + 7.4695106271E+00 1.5195077730E-01 4.9079015989E+00 + 1.1729349293E+01 3.8927394448E+00 4.5592567434E+00 + 3.8005464933E+00 3.6465956456E+00 3.3747222798E+00 + 8.2026662790E+00 4.6169697289E+00 5.0350294699E+00 + 4.4015835349E-01 8.0853651669E+00 4.7419934998E+00 + 4.1263067176E+00 8.7654029442E+00 4.2141017404E+00 + 7.6728588329E+00 8.1617683935E+00 4.4170893463E+00 + 1.1968431768E+01 1.1828682056E+01 9.6179799489E+00 + 4.8621604846E+00 5.0688634299E-01 7.5653563166E+00 + 8.9679192981E+00 2.0343688215E-01 7.8106731375E+00 + 1.1828709466E+01 3.6262348874E+00 8.4756736418E+00 + 3.8937879844E+00 4.3631081915E+00 8.0440717988E+00 + 7.4891921355E+00 4.0761823859E+00 8.9189033203E+00 + 4.4699477531E-01 6.9363039007E+00 8.3818211189E+00 + 4.4126004240E+00 7.8064078358E+00 8.3539959981E+00 + 7.8483951850E+00 8.1042340038E+00 8.3134411634E+00 +:V: + -4.1241207375E-03 -3.1058550515E-03 7.9002014930E-03 + 9.4134544104E-04 6.4934088920E-03 -5.3863382284E-03 + 9.0484637022E-03 4.7705471426E-03 -1.0106401467E-02 + -1.3457055835E-02 2.0684970998E-03 -6.3166189853E-03 + 1.6420807295E-03 8.4117187161E-03 -8.8808129733E-04 + -9.2820799848E-03 -3.1640052928E-03 -1.6337826627E-03 + 4.1258444069E-03 -1.0874907088E-02 -8.3792835096E-03 + 5.2586998456E-03 -9.4654970436E-04 -3.0892210254E-03 + 1.0794742808E-02 4.7419668696E-03 -1.0029071071E-02 + -9.6927834431E-03 -4.5804729717E-04 -1.0697478667E-02 + -5.0612265781E-04 1.0754410029E-03 -6.9381725348E-03 + 5.3352838504E-03 2.8369288154E-03 -1.0051844204E-02 + 1.3071867126E-02 4.6276015663E-04 1.3894792332E-03 + 1.2498398156E-02 -3.6980401940E-03 2.9373866941E-04 + -1.1007434555E-02 1.3595600071E-02 -1.4235257598E-02 + -1.6706288329E-03 -1.2477704068E-02 -8.5795174270E-03 + -8.5890945987E-03 1.0578886293E-02 -1.4614389616E-03 + -6.3516485182E-03 -1.6245699718E-03 -6.6852049207E-03 + 8.1146841246E-03 -9.6311084795E-03 -4.6307799621E-03 + 8.3176725046E-03 1.0087134903E-03 -9.2040592636E-03 + -1.5804387320E-02 -2.3616330644E-05 -8.5476321023E-03 + 1.1154822722E-02 -4.2752324458E-03 -7.1798676348E-03 + -8.7206776597E-04 1.5970268913E-03 -9.0731162910E-03 + 4.3874183132E-03 3.9899804627E-04 3.9993588656E-03 + -1.9643121651E-03 -2.2761637543E-04 1.1695519326E-04 + -3.3397832809E-03 -1.5975736526E-03 7.5083865102E-03 + -7.4874599356E-03 1.5022451908E-03 -3.8712068835E-03 + 1.1687131870E-02 -3.1494661306E-03 1.5798548667E-02 + -1.2991180610E-02 -2.3284729483E-03 1.7215697849E-03 + 1.3008046538E-02 -9.5465785696E-03 -1.5490240039E-02 + 1.0139758839E-02 1.2083700931E-03 -1.3163720309E-02 + -5.4016775726E-03 1.6175195237E-04 -4.8616123131E-03 + 1.8735882467E-03 -3.5496730207E-03 -3.4792443793E-03 + -1.1976835753E-02 -4.3427507232E-03 -7.6289906672E-04 + -8.1933003093E-03 6.6694829054E-03 -9.9110693236E-03 + 5.7378893930E-03 -4.3956108727E-04 -1.1905705736E-02 + 2.3183375450E-03 -9.4291338916E-04 -4.7203509031E-03 + 1.2902193947E-02 7.6940017477E-03 -6.8589584642E-03 + -8.0687307751E-03 3.6170967403E-03 -8.2199682246E-03 + -6.4136152837E-03 -4.0240035504E-03 8.6812829274E-04 + -6.4948137460E-03 -1.4052813551E-02 -3.5854925569E-03 + -5.8236542324E-04 4.2114746802E-03 -4.7884448357E-03 + -4.1225519227E-04 -9.7934407981E-04 1.0789288262E-03 + 1.0796092205E-02 2.7292445268E-04 -6.4186624824E-03 + 1.2343292902E-02 -2.2473044701E-03 1.0718071106E-02 + -3.6798738679E-03 9.0327280715E-03 -3.4695235642E-03 + -5.8933300104E-03 -3.8588453996E-03 -4.2961535952E-03 + 2.0554078334E-03 -7.4362962614E-03 9.2319487850E-03 + 8.6922844409E-03 -1.0141502351E-02 7.7978483097E-03 + -1.2621606114E-03 1.8270693909E-03 -1.0164898665E-02 + 6.3283189832E-03 1.4453090756E-03 1.4140446578E-03 + -3.2935190057E-03 -7.5367010542E-03 -4.6986141930E-03 + 7.4458907615E-03 5.1772493417E-04 -3.9230005509E-03 + -5.8251295153E-03 2.6656224566E-04 -3.3772573062E-03 + 1.2058683853E-03 1.1808022620E-03 1.3537397050E-03 + -5.1833275401E-04 -1.3359052103E-03 -2.0783342010E-05 + -5.1072115144E-04 -1.0380287828E-03 -1.4306851297E-03 + -2.3024465283E-03 3.0064476098E-03 1.5768659043E-03 + -1.0933889037E-03 1.8454398818E-04 2.3899915666E-03 + -2.3379572074E-03 2.7328140656E-04 2.8816715698E-04 + 5.0274451078E-04 4.9642121701E-04 1.2585094325E-03 + -4.6761639370E-03 -1.0591204198E-03 1.8491405344E-03 + -2.0000789369E-03 -2.2696652946E-03 7.9415413793E-04 + 1.1068310263E-04 -1.2049148915E-03 3.2801021241E-03 + 1.1216900210E-03 1.5354456215E-04 1.8345308633E-03 + -1.9282451181E-03 8.5697368248E-05 2.5558744351E-03 + -1.1858274535E-03 -9.1808686572E-04 1.3660590542E-03 + -2.7052498559E-04 -2.9678558306E-04 -2.7866376713E-03 + 3.6506588092E-04 1.6135610340E-03 2.1670726650E-03 + 1.6314689344E-03 4.6933731445E-04 2.7713304109E-03 + -2.1373949467E-04 3.5756341324E-03 -1.6486824558E-03 + -2.1271677135E-04 1.0203529846E-03 3.3979263075E-04 + 1.1008636011E-03 -9.1117624550E-04 5.7390273066E-03 + 3.1203428563E-03 2.4319609767E-03 -1.6278012118E-03 + 4.1094611544E-03 1.2110069419E-03 -1.1014501223E-03 + 2.9241425991E-05 -2.5166020489E-03 2.1687217145E-04 + 1.0489033156E-04 2.4757203318E-03 -5.9070657231E-04 + -2.2177126039E-03 7.1424818252E-04 2.2772519277E-03 + 1.7973933871E-03 -3.2822707712E-03 1.1202713601E-03 + 1.4442862720E-03 -5.6735503445E-04 6.8195374807E-04 + -3.7135845419E-04 3.1085036646E-04 6.7973276935E-04 +:F: + -7.6116032737E-02 6.4093162126E-02 7.6482602564E-02 + 7.5852133215E-02 -4.5867872092E-01 -3.6078150724E-01 + -5.7739298168E-02 3.6406605131E-01 -1.0182741925E-01 + -1.8710124820E-01 1.5671667149E-01 5.3501377373E-02 + -1.4435649353E-01 2.2474521719E-01 2.5337191017E-02 + 1.5473094893E-01 -1.1458151543E-01 3.6226966884E-02 + 3.2703561830E-01 1.5055428148E-01 -1.7000386311E-01 + -8.0665069225E-02 -5.5781460658E-03 -5.8902079268E-03 + 2.5212775883E-02 -1.7545507967E-01 5.1523969044E-02 + 2.0766696466E-01 1.8693187017E-01 6.4360262328E-02 + 9.0901918073E-02 1.6850588166E-01 6.6386186796E-02 + 2.9718254532E-02 -1.2542132359E-01 -2.7117910919E-02 + -2.0019215724E-01 1.8181588515E-01 -1.8596929543E-01 + 7.5708819920E-02 -2.6231823537E-02 4.7248990490E-02 + 2.2451920879E-01 -4.7717758706E-02 8.9898172779E-02 + -1.8838153882E-02 5.2266861210E-02 -3.1705979614E-02 + -3.6398166145E-02 -9.5634784651E-02 6.9743175217E-02 + -1.0114761892E-01 1.4976298690E-01 1.6591384945E-01 + -1.0850919603E-01 2.1005973075E-03 -3.8624693805E-02 + 1.8725775670E-03 -3.6411160298E-02 3.4664862562E-02 + 2.8977106557E-01 1.2306769963E-01 5.7807301523E-02 + -1.3272567495E-01 -9.9790666503E-03 1.0127744265E-01 + 1.6961700779E-01 1.3629266674E-01 1.2283133880E-01 + 9.4055001852E-02 1.6385672657E-01 4.2369303272E-01 + -2.5829636826E-02 -2.9051348970E-02 -4.4964473083E-02 + -4.3967385472E-02 3.3580944992E-02 1.5873476941E-01 + -3.9961658912E-02 -1.6175795730E-02 2.7233094339E-02 + 6.0152399509E-03 -6.2501476552E-02 -3.4480052390E-02 + 9.1144339396E-02 -5.4783530993E-02 -3.9993764535E-02 + -1.7286836389E-01 -1.7982669777E-01 -1.6599637355E-01 + -1.9793270414E-01 9.3671929672E-02 1.1535549104E-02 + 2.0592275874E-01 -1.3202149787E-01 -1.0485939803E-02 + 1.3090724468E-01 -2.1072311946E-01 1.4155073863E-01 + -6.9882185147E-02 -2.6142764683E-01 -1.9527030429E-02 + 2.5390459672E-03 -6.1023290059E-02 -2.9912341703E-02 + 5.5328368505E-02 -1.7573203880E-02 8.2989413645E-02 + -5.0353948713E-02 -2.6411954705E-01 1.7203717556E-01 + -1.6101726928E-02 7.9553486400E-02 1.1296137610E-01 + -1.7202473321E-01 -6.9853503403E-02 -1.4350535404E-02 + 1.1743445682E-01 5.3595570126E-02 4.1124947197E-02 + 1.4121841617E-01 1.5358540818E-01 9.9621419040E-02 + -6.8158074145E-02 1.4770380233E-01 3.5481789746E-02 + -1.0416617709E-01 2.4023566780E-02 -6.7409152636E-03 + -2.0123248012E-01 -1.8572339475E-01 -3.9985851948E-01 + -4.9398847662E-02 -6.1397301920E-04 -9.3102927408E-02 + 2.0398072839E-01 1.1945905399E-01 -2.1725582888E-01 + -4.3614400906E-02 4.0443854628E-04 -1.2153666194E-02 + 5.1674524954E-02 1.2978071136E-01 5.7039485648E-02 + -2.1750885425E-01 7.9996849566E-02 6.4612145275E-02 + 5.1530912666E-03 -4.9747763668E-03 1.6122917593E-02 + -6.7846449672E-02 -7.9607815584E-02 2.7404380340E-02 + -4.4034442806E-02 -2.2310637792E-02 5.5747280887E-02 + -5.0157512915E-01 -1.5125912230E-01 2.6596963690E-01 + -2.2159178047E-02 -9.0007934089E-02 1.8242146448E-01 + -8.1767801456E-02 1.3937309687E-01 -6.1704097413E-02 + 1.7472841927E-01 -1.6349362726E-01 -1.0884128950E-01 + -2.3975664733E-01 -1.1511730609E-01 5.5287058448E-02 + 3.1005774986E-02 -2.8221028908E-02 -1.1703650571E-02 + -9.5872020726E-02 4.9290563193E-01 4.6803821266E-01 + 3.2330483447E-02 -7.6803091769E-02 -1.5285218770E-02 + -1.3141345632E-01 -2.4561223197E-01 -2.2691825223E-03 + -2.6254552920E-02 -7.0377023057E-02 -1.0602814237E-01 + -1.8948524220E-01 1.2357370731E-01 1.8269766272E-01 + 5.5840897492E-02 1.2394864647E-02 -3.0877546706E-02 + -2.8979410461E-01 -3.2388797898E-02 -3.7631164783E-01 + 1.6989369937E-01 6.4682177300E-02 -1.9298156546E-01 + 3.3029745936E-02 -5.5322025326E-02 -4.9448848441E-04 + 2.0545323918E-01 -1.6195703544E-01 -9.0201474114E-02 + -1.8263242974E-01 -2.4643981970E-01 -4.6589642617E-01 + -1.2841353915E-01 2.6448848616E-02 1.1780178592E-01 + -3.2072738949E-05 -1.4595429972E-02 -2.5570901487E-01 + 9.8532921220E-01 3.1410136020E-01 -1.9705708311E-01 + 6.4969682201E-01 1.0011001300E-01 1.2307921919E-01 + -1.0234038341E-01 -1.8997239922E-01 3.2637040342E-01 + -3.1808046775E-01 -7.5116619496E-02 1.3840131012E-01 + 1.7975061137E-01 -1.6261271647E-01 -6.7226999828E-03 + 6.9751558795E-03 -3.9675690789E-02 -7.4340713953E-02 + -9.5545278461E-02 1.3171694576E-01 -2.6430455358E-01 + 1.6707827972E-02 1.8012772609E-01 -1.5183702249E-02 + -8.7318652016E-02 9.2727542885E-02 7.0851969282E-02 + -9.7610264082E-02 -5.1321700115E-02 -2.3535618478E-01 +:STRIO: + -2.6428319267E+02 1.5779349196E+01 -8.7198543066E-01 + 1.5779349196E+01 -1.4238611653E+02 2.9293228409E+01 + -8.7198543066E-01 2.9293228409E+01 -2.4167503605E+02 +:STRESS: + -2.5055970683E+02 -2.4161636396E+00 -7.5041659115E+00 + -2.4161636396E+00 -2.6800712551E+02 -1.8179126152E+01 + -7.5041659115E+00 -1.8179126152E+01 -2.5040409566E+02 +:PRESIO: 2.1611478175E+02 +:PRES: 2.5632364267E+02 +:PRESIG: 2.1881621652E+02 +:MIND: +H - H: 1.1316648970E+00 +O - O: 2.5928782907E+00 +H - O: 1.2693625805E+00 +:MDSTEP: 60 +:MDTM: 19.03 +:TWIST: 0 +:TEL: 50000 +:TIO: 49852.7917076233 +:TEN: -2.4714992698E+01 +:KEN: 2.3388799593E-01 +:KENIG: 2.3681159588E-01 +:FEN: -2.4948880694E+01 +:UEN: -2.4713580598E+01 +:TSEN: -2.3530009603E-01 +:TENX: -2.4702752765E+01 +:R: + 1.1305109272E+01 2.1688489296E+00 8.6173527709E-01 + 4.0021539422E+00 2.8631406868E+00 1.1782521816E+01 + 1.0629756839E+01 6.4615712632E-01 8.8513301432E+00 + 1.0086480697E+01 4.5297738740E+00 8.6706805539E+00 + 4.9271089859E+00 6.7855497512E+00 1.0756561027E+01 + 5.8050580039E+00 5.4167859464E+00 1.0696969169E+01 + 9.1900141839E+00 6.9174362240E+00 1.0892507562E+01 + 4.8269241326E+00 9.3776704597E+00 1.1359658344E+01 + 1.0212392920E+01 9.3683179113E+00 9.8672099114E+00 + 9.5210255135E+00 8.0546236638E-01 3.4718235430E-02 + 3.6666954448E+00 1.2859690299E+00 1.1826299304E+00 + 8.7361697087E+00 1.3345049394E+00 2.2843840419E+00 + 3.1080570707E+00 4.9209599495E+00 4.0584719902E+00 + 7.0103833623E+00 5.5075597310E+00 2.7208344731E+00 + 4.6194610452E+00 8.1791992138E+00 4.5399392570E-01 + 1.1725136490E+01 6.2051825393E+00 1.4482606902E+00 + 1.8153492445E+00 1.1924012598E+01 2.5930014576E+00 + 6.9199677144E+00 8.8332473368E+00 9.6463653368E-01 + 1.7970964596E+00 1.1071303837E+01 6.6944599265E+00 + 6.2222189303E+00 2.1757692449E+00 4.8022304486E+00 + 5.4611805320E+00 3.0018933660E-01 5.6627567488E+00 + 2.6179000920E+00 4.2234921366E+00 5.3065469045E+00 + 3.8449935962E+00 5.6028682140E+00 4.7947272277E+00 + 8.3499612263E+00 5.0695220964E+00 6.4473412776E+00 + 1.1320904310E+01 9.6590566875E+00 7.1743621670E+00 + 3.8456124676E+00 8.3429318652E+00 6.1302016365E+00 + 6.2068473678E+00 9.3870380528E+00 6.3015773254E+00 + 2.1723289042E+00 9.4729902157E+00 2.2012069395E+00 + 1.1263993590E+00 1.0120265848E+01 4.6931603476E-01 + 1.1016222422E+01 1.0526917808E+01 8.8979407395E+00 + 1.6862059150E+00 3.5959457045E+00 9.3253748555E+00 + 2.7010715171E+00 3.2846267280E+00 9.2038830036E+00 + 8.1952868313E+00 2.8483767179E+00 9.7671429925E+00 + 9.0065444626E+00 5.6904778068E+00 1.0537884863E+01 + 1.7937507672E+00 8.4238550329E+00 9.4003497331E+00 + 9.1890451714E+00 6.5712209388E+00 8.8207897733E+00 + 7.0256555751E-01 1.1178609092E+01 1.8971840017E+00 + 6.8073127229E+00 5.3927776997E-01 1.9696005800E+00 + 6.4752873306E+00 1.1721378661E+01 8.8538605238E-01 + 1.0052160894E+01 1.5448628837E+00 3.1831438923E+00 + 2.8030387339E+00 8.7367917541E-01 2.7246534677E+00 + 7.9579140874E+00 2.6730784398E+00 1.9629107257E+00 + 2.6282017360E-01 6.0970634838E+00 3.6206177348E+00 + 6.5553206078E+00 7.5199552798E+00 3.1994335585E+00 + 1.0546962545E+01 5.6992628688E+00 5.6775464789E+00 + 1.0137972691E+01 3.4727751284E-01 6.4770070774E+00 + 3.4583607820E+00 1.0421152047E+01 6.3260888896E+00 + 8.4549997204E+00 9.4360461159E+00 9.2332491979E+00 + 3.5795042389E+00 1.8368163266E+00 7.6713640338E+00 + 3.1903918574E+00 2.9055447390E+00 6.3836864442E+00 + 9.7012088294E+00 3.0983596836E+00 7.1073044334E+00 + 1.1801322872E+01 5.3301578221E+00 6.8221522684E+00 + 6.6043212547E+00 7.7863259499E+00 4.9143536757E+00 + 6.4675003217E+00 7.1671711214E+00 6.2811115492E+00 + 2.4517252339E-01 3.2013927776E-01 5.7794529289E-01 + 3.7231106543E+00 1.1905487541E+01 2.5410054576E-01 + 8.0916384934E+00 1.1651359582E+01 1.1619905379E+01 + 1.1521359201E+01 4.3796222328E+00 3.2478156495E-01 + 3.7790035010E+00 3.8098885965E+00 6.8841875198E-01 + 7.3625324299E+00 4.1589627261E+00 1.7709511188E-01 + 2.7750544055E-01 8.3595298119E+00 6.2313972563E-01 + 2.7994492572E+00 7.8505460817E+00 5.8195412762E-01 + 8.0637611428E+00 7.4797652017E+00 1.1923961129E+01 + 1.1994897027E+01 1.1648048363E+01 5.0477118341E+00 + 4.4306802507E+00 1.1952864579E+01 4.6767820561E+00 + 7.4615878002E+00 1.5232405763E-01 4.9184126845E+00 + 1.1724455997E+01 3.8889272730E+00 4.5649047661E+00 + 3.7994881678E+00 3.6453210886E+00 3.3631740962E+00 + 8.2041221840E+00 4.6235690207E+00 5.0438530331E+00 + 4.4686627045E-01 8.0873134592E+00 4.7534864804E+00 + 4.1254229715E+00 8.7801826410E+00 4.2072101016E+00 + 7.6722680319E+00 8.1660792230E+00 4.4184365289E+00 + 1.1973173812E+01 1.1824944000E+01 9.6417448452E+00 + 4.8750320044E+00 5.1688597229E-01 7.5587215669E+00 + 8.9848172567E+00 2.0842195486E-01 7.8061595860E+00 + 1.1828883037E+01 3.6157819880E+00 8.4765683612E+00 + 3.8942237123E+00 4.3733327880E+00 8.0416076553E+00 + 7.4799946886E+00 4.0791741415E+00 8.9282415031E+00 + 4.5443125216E-01 6.9227856588E+00 8.3864485930E+00 + 4.4185464484E+00 7.8040891946E+00 8.3568363939E+00 + 7.8468311498E+00 8.1055042218E+00 8.3161826556E+00 +:V: + -4.1785997223E-03 -3.0475740020E-03 7.9569772119E-03 + 1.0581218473E-03 5.9654681363E-03 -5.8852563582E-03 + 8.9924381156E-03 5.0467149847E-03 -1.0163822469E-02 + -1.3581363717E-02 2.1817786177E-03 -6.2730556738E-03 + 1.5605196753E-03 8.5326962455E-03 -8.7811823757E-04 + -9.2150608295E-03 -3.2251541480E-03 -1.6167880493E-03 + 4.4376677947E-03 -1.0756781645E-02 -8.5243671644E-03 + 5.2415661947E-03 -9.1405008403E-04 -3.1315488066E-03 + 1.0820485117E-02 4.6205444464E-03 -9.9728772453E-03 + -9.5592631608E-03 -3.2375366485E-04 -1.0662679385E-02 + -4.4846044600E-04 1.2313442796E-03 -6.8532021774E-03 + 5.3639013307E-03 2.7519111096E-03 -1.0062343945E-02 + 1.2844764578E-02 6.7445734520E-04 1.2417337957E-03 + 1.2534033225E-02 -3.7208899515E-03 3.0946302805E-04 + -1.0816969875E-02 1.3569724421E-02 -1.4166490574E-02 + -1.6918011413E-03 -1.2454504106E-02 -8.5812933706E-03 + -8.6005711806E-03 1.0520676257E-02 -1.3647045824E-03 + -6.4281043771E-03 -1.5115594559E-03 -6.5715159652E-03 + 8.0560673122E-03 -9.6372674833E-03 -4.6354036142E-03 + 8.3308532525E-03 1.0331533234E-03 -9.1926204981E-03 + -1.5501652114E-02 9.1515159305E-05 -8.3946649330E-03 + 1.1023828879E-02 -4.2967863731E-03 -7.0468034182E-03 + -7.0062199657E-04 1.7893359628E-03 -8.9126842152E-03 + 4.4497444753E-03 5.6029551621E-04 4.4362626593E-03 + -1.9854560048E-03 -2.6289256371E-04 7.8882379255E-05 + -3.3877298940E-03 -1.5971737179E-03 7.6243665154E-03 + -7.5156712182E-03 1.5350492318E-03 -3.8276490394E-03 + 1.1710362222E-02 -3.1659115925E-03 1.5827646077E-02 + -1.2932596103E-02 -2.3510868467E-03 1.6577862500E-03 + 1.2898769351E-02 -9.7284726132E-03 -1.5620469740E-02 + 9.8812354996E-03 1.2999606272E-03 -1.3095100205E-02 + -5.1443501380E-03 2.8895829429E-06 -4.8316908921E-03 + 1.9897021096E-03 -3.7657759883E-03 -3.3490309396E-03 + -1.1994491765E-02 -4.5972294534E-03 -8.0570545150E-04 + -8.1874353297E-03 6.6573856497E-03 -9.9258104284E-03 + 5.8012806193E-03 -4.5812244240E-04 -1.1880820738E-02 + 2.2580764300E-03 -1.1443622491E-03 -4.5548607218E-03 + 1.2884531372E-02 7.7738957489E-03 -6.7396573283E-03 + -8.2082285398E-03 3.5472244492E-03 -8.2392409012E-03 + -6.3288965882E-03 -3.9933825026E-03 9.0751571102E-04 + -6.4132410452E-03 -1.3932973175E-02 -3.4881143155E-03 + -6.3254621706E-04 4.3166286382E-03 -4.7604887744E-03 + -4.6663762290E-04 -9.6453821721E-04 1.0583824177E-03 + 1.0643889622E-02 1.3225876355E-04 -6.7560847581E-03 + 1.2309206426E-02 -2.2129099967E-03 1.0669218011E-02 + -3.5286327534E-03 9.1112183592E-03 -3.6546833392E-03 + -5.9490396119E-03 -3.8659525543E-03 -4.2735771555E-03 + 2.0949522584E-03 -7.2948610682E-03 9.3061886784E-03 + 8.5353442476E-03 -1.0110557956E-02 7.8544830558E-03 + -1.2865685494E-03 1.8125188894E-03 -1.0193026445E-02 + 6.2841933883E-03 1.3769145976E-03 1.4066180678E-03 + -3.3075144397E-03 -7.5381238253E-03 -4.6791828556E-03 + 6.6883665194E-03 2.7212978730E-04 -3.5527435755E-03 + -5.8734540974E-03 1.5264278750E-04 -3.2001143046E-03 + 1.1943843568E-03 1.2008047788E-03 1.3487166413E-03 + -4.9979158377E-04 -1.3614380884E-03 -4.3327666202E-05 + -5.2781835088E-04 -1.0522866197E-03 -1.4365544056E-03 + -2.3002227809E-03 3.0047218336E-03 1.5747376998E-03 + -1.1130862546E-03 2.6019927037E-04 2.4402231424E-03 + -2.3353086822E-03 2.6301370855E-04 2.9617189396E-04 + 4.6672252678E-04 4.7829311160E-04 1.2556322392E-03 + -4.6699624906E-03 -1.0789456559E-03 1.8416122549E-03 + -2.0228815784E-03 -2.2489880813E-03 8.2525033352E-04 + 1.1380044541E-04 -1.2010716675E-03 3.2758866348E-03 + 1.0685964362E-03 1.4706771041E-04 1.7718268176E-03 + -1.8983745396E-03 8.7309117933E-05 2.5349759125E-03 + -1.1806654808E-03 -9.2950505884E-04 1.3614128203E-03 + -2.4398761734E-04 -3.3115357766E-04 -2.7959964663E-03 + 3.4615134931E-04 1.5841076165E-03 2.1059376882E-03 + 1.6204844599E-03 4.7217228504E-04 2.7796069683E-03 + -2.1753397299E-04 3.5707402142E-03 -1.6773913103E-03 + -6.3030001906E-05 1.0738686953E-03 2.9521566884E-04 + 1.1689209164E-03 -9.0059722261E-04 5.7498270007E-03 + 3.1205184914E-03 2.4176602062E-03 -1.5760457929E-03 + 4.0732598871E-03 1.2059881843E-03 -1.0866666411E-03 + 4.1697786036E-05 -2.5387440711E-03 2.1760735713E-04 + 1.1475293374E-04 2.4828310371E-03 -5.9802455949E-04 + -2.2355806025E-03 7.2707195516E-04 2.2457524458E-03 + 1.8006785734E-03 -3.2641560918E-03 1.1227328756E-03 + 1.4346037462E-03 -5.5694399172E-04 6.9028894891E-04 + -3.8194671598E-04 3.0387935896E-04 6.5564146711E-04 +:F: + -1.8297499148E-02 4.1160288190E-02 1.9874405437E-02 + 1.3099073985E-01 -4.8252637090E-01 -5.2216706345E-01 + -4.6869001581E-02 1.2366387847E-01 5.5719633764E-03 + -2.6039407614E-02 4.3282537768E-02 2.7431344076E-02 + -1.4106352243E-03 -1.4665884395E-02 -7.1423282744E-03 + -3.0467835644E-02 7.7805373074E-03 -5.1236072375E-03 + 2.2437706808E-01 6.5365596723E-02 -8.2902210793E-02 + 4.7265140781E-02 6.3827188430E-02 -6.7530012194E-02 + 1.4397465669E-02 -4.2851887694E-02 5.3937566779E-02 + 3.4923128243E-02 5.1809901427E-02 3.4861254203E-03 + 1.1782596737E-02 1.0774387231E-01 8.8429893205E-02 + 1.8084783540E-02 -2.7159844934E-02 1.4155829818E-02 + -2.1049486786E-01 1.9386085081E-01 -7.7187272709E-02 + -1.9494019803E-02 -1.2254472545E-02 -1.9491280052E-02 + 1.1993785381E-01 -5.9204719179E-03 4.0269569340E-02 + -1.7815649487E-02 -4.0122989787E-03 3.3403379450E-02 + 2.0874288512E-02 -1.3718085058E-02 1.0286707078E-01 + -3.1033597612E-02 5.1843164926E-02 3.9758565989E-02 + -1.7268904904E-04 -7.5921626132E-03 3.3032283510E-02 + 1.6831082469E-02 7.9241806031E-02 -9.1472357395E-03 + 2.5677183532E-01 8.1399705176E-02 2.1866966240E-01 + -1.0620457878E-01 -2.5879688267E-02 1.3908185951E-01 + 1.3533477726E-01 2.0431269680E-01 1.6719916434E-01 + 1.4144911352E-02 1.2235468784E-01 3.4991281614E-01 + -1.0607551331E-02 -3.3464491649E-02 -2.2712535225E-02 + -3.9289252654E-02 -3.1967401658E-02 4.2980582931E-02 + -5.9031211721E-03 7.3580798815E-02 5.2307191711E-02 + 2.8629600638E-02 3.5077942147E-02 7.7219047915E-02 + 2.0237526969E-02 1.5941676999E-02 -7.4248443301E-02 + -2.8544665025E-02 -1.3778836840E-01 -5.6510793752E-02 + -2.6689440900E-01 6.8294109144E-02 1.1776540036E-01 + 2.5410154467E-01 -1.5018265862E-01 6.6370256893E-02 + 7.4231938923E-02 -1.7103208050E-01 9.1653597192E-02 + 4.5300238095E-02 -1.8802798069E-01 -5.6058496850E-02 + 1.2508959595E-02 3.5769438852E-02 9.3387168421E-03 + 5.3999312358E-02 -1.5140079080E-02 -3.2065941221E-02 + -5.7970471706E-02 -9.3086394375E-02 1.2451445366E-01 + -2.2559394638E-02 5.7974273159E-02 1.0277556885E-01 + -7.1137342675E-02 -5.6273106388E-02 -1.5226605207E-02 + 3.6638110277E-02 3.0575509416E-03 2.8329573422E-02 + 7.3133092301E-03 6.7176806767E-02 7.5333235477E-02 + -2.0625236551E-02 3.6650516928E-02 1.6871009468E-02 + 7.8252835324E-03 2.8228979620E-03 -3.0356096753E-02 + -7.5158070196E-02 -6.4229396595E-02 -1.9571701776E-01 + -1.8112321001E-02 6.2963448429E-02 2.8770160122E-04 + 6.6678644267E-02 1.4818982881E-02 -1.0959481466E-01 + -5.1984121964E-02 -1.0843609695E-02 5.4674807813E-02 + 1.7387481525E-02 1.2558902354E-01 6.9577923112E-02 + -6.6105320108E-02 -1.9310459370E-02 3.1552393152E-02 + -4.7783788369E-02 -2.1897545377E-02 -6.0325488744E-02 + -1.4091407661E-02 -4.2666439197E-02 -4.1392300816E-02 + 2.1043196536E-02 2.4045565419E-02 -1.8583742932E-02 + -8.4786996793E-01 -2.8516905604E-01 3.9376233028E-01 + -6.0363362498E-02 -1.1244447784E-01 1.3406416783E-01 + -8.5649689732E-02 1.3749161195E-01 -1.5235025757E-02 + 8.9153515247E-02 -1.9068927316E-01 -2.0909020576E-01 + 8.6645513596E-04 -8.1350513304E-02 -1.3165672440E-01 + 1.0705640014E-02 -9.6278127978E-03 -2.5400918607E-02 + -1.7708045001E-01 5.7350789904E-01 2.2982593284E-01 + 1.5532625438E-02 -6.9267195941E-02 1.2691087880E-01 + -3.7899414850E-01 -1.2344323333E-02 -4.3971160465E-02 + 1.3473988698E-01 -2.0453340216E-01 -8.4763468631E-03 + -1.2319993199E-01 1.7830701656E-01 2.5239835815E-01 + -1.2362790206E-02 4.7232204520E-02 -4.3321962018E-02 + -4.6421665433E-01 -5.9667539163E-02 -5.1647233545E-01 + 2.6014104956E-01 -4.2330714721E-02 -1.1330664129E-01 + 4.5114712383E-02 -1.0162667741E-01 -7.1184163173E-02 + 1.7011517963E-01 -3.2152711029E-01 -2.9303139426E-02 + -8.5827960414E-02 -1.7629673343E-01 -4.0624691680E-01 + -3.3868571180E-02 1.1434982669E-02 -1.3495162329E-02 + -5.2535253561E-02 -7.0501865216E-02 -1.4187138020E-01 + 1.1272048120E+00 4.3624286258E-01 -4.3330066059E-01 + 3.0541907320E-01 5.3217228405E-02 3.4905370366E-03 + 9.0802503860E-02 -2.2687065228E-02 4.1103659505E-01 + -2.1105634894E-01 -1.1206523318E-03 7.5091389160E-02 + -4.1644666434E-03 -1.3843329102E-01 1.6119590716E-02 + 1.3168197085E-01 1.2886382638E-01 -2.6238305690E-02 + -1.4655108984E-01 4.5975345523E-02 -1.9027617968E-01 + 2.1561869618E-02 9.0152506713E-02 4.4875563241E-02 + -5.5756565966E-02 5.6685735511E-02 4.3666674773E-02 + -5.0086604561E-02 -4.8412081740E-02 -1.0754446166E-01 +:STRIO: + -2.6120393648E+02 1.5769495306E+01 -5.5679368475E-01 + 1.5769495306E+01 -1.4226381024E+02 2.9157206668E+01 + -5.5679368475E-01 2.9157206668E+01 -2.4155054230E+02 +:STRESS: + -2.6123099323E+02 -2.0914916999E+00 7.7109826731E-01 + -2.0914916999E+00 -2.4451507875E+02 -2.5404795869E+01 + 7.7109826731E-01 -2.5404795869E+01 -2.7974670052E+02 +:PRESIO: 2.1500609634E+02 +:PRES: 2.6183092416E+02 +:PRESIG: 2.1769367254E+02 +:MIND: +H - H: 1.0684717897E+00 +O - O: 2.5731228703E+00 +H - O: 1.2371971079E+00 +:MDSTEP: 61 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 50000 +:TIO: 49692.410858492 +:TEN: -2.4706136160E+01 +:KEN: 2.3313555752E-01 +:KENIG: 2.3604975198E-01 +:FEN: -2.4939271717E+01 +:UEN: -2.4703971621E+01 +:TSEN: -2.3530009603E-01 +:TENX: -2.4694348506E+01 +:R: + 1.1287788396E+01 2.1563431751E+00 8.9468321462E-01 + 4.0068341069E+00 2.8866844791E+00 1.1756971226E+01 + 1.0666831004E+01 6.6731285858E-01 8.8093162452E+00 + 1.0030261870E+01 4.5388961550E+00 8.6448056489E+00 + 4.9335583687E+00 6.8207978623E+00 1.0752913430E+01 + 5.7668833006E+00 5.4034682145E+00 1.0690271910E+01 + 9.2088859529E+00 6.8731096436E+00 1.0857066797E+01 + 4.8487077427E+00 9.3740394718E+00 1.1346552377E+01 + 1.0257168563E+01 9.3873238779E+00 9.8260981349E+00 + 9.4815797523E+00 8.0424425206E-01 1.1991233966E+01 + 3.6648685092E+00 1.2913113520E+00 1.1544981274E+00 + 8.7583912495E+00 1.3458207302E+00 2.2428097315E+00 + 3.1606795548E+00 4.9242000149E+00 4.0634268367E+00 + 7.0621655519E+00 5.4921455254E+00 2.7220687195E+00 + 4.5750126091E+00 8.2352955247E+00 3.9550996747E-01 + 1.1718099515E+01 6.1536744863E+00 1.4128552449E+00 + 1.7798349245E+00 1.1967483108E+01 2.5875979043E+00 + 6.8933156115E+00 8.8271177859E+00 9.3755620343E-01 + 1.8304074689E+00 1.1031436575E+01 6.6753696624E+00 + 6.2567057419E+00 2.1802257181E+00 4.7641981595E+00 + 5.3976796706E+00 3.0075720848E-01 5.6285542180E+00 + 2.6632358440E+00 4.2056649165E+00 5.2777324654E+00 + 3.8424115593E+00 5.6107425705E+00 4.7582629147E+00 + 8.3683936068E+00 5.0721236748E+00 6.4664994266E+00 + 1.1312669865E+01 9.6578917505E+00 7.1746354770E+00 + 3.8315129365E+00 8.3362532309E+00 6.1618280271E+00 + 6.1757567260E+00 9.3935566627E+00 6.2858719470E+00 + 2.2208172678E+00 9.4599809846E+00 2.2668331478E+00 + 1.0729708635E+00 1.0110581334E+01 4.7599807636E-01 + 1.1069491710E+01 1.0486370381E+01 8.8332193937E+00 + 1.7264430910E+00 3.6014799304E+00 9.2715014147E+00 + 2.6803913350E+00 3.2842891192E+00 9.1840586977E+00 + 8.2036869223E+00 2.8324073488E+00 9.7535082551E+00 + 8.9570533134E+00 5.6710308629E+00 1.0534422835E+01 + 1.7599252714E+00 8.4514662247E+00 9.3593287695E+00 + 9.2131588451E+00 6.5692913876E+00 8.7715885745E+00 + 7.1176765491E-01 1.1173660551E+01 1.8786397072E+00 + 6.8605370690E+00 5.7155735454E-01 1.9419716690E+00 + 6.4411811653E+00 1.1735915268E+01 8.5128178743E-01 + 1.0026076519E+01 1.5283575754E+00 3.1869623600E+00 + 2.7765373442E+00 8.1622342707E-01 2.7104056415E+00 + 7.9552505361E+00 2.6910127761E+00 1.9432656251E+00 + 2.6090886547E-01 6.0930817399E+00 3.6249234348E+00 + 6.5991575933E+00 7.5203526659E+00 3.1710419659E+00 + 1.0597818304E+01 5.6902591536E+00 5.7216637994E+00 + 1.0123537179E+01 3.8498640960E-01 6.4616400686E+00 + 3.4336408232E+00 1.0405141300E+01 6.3085451327E+00 + 8.4637027070E+00 9.4061745663E+00 9.2718917405E+00 + 3.6146435717E+00 1.7949647594E+00 7.7039153444E+00 + 3.1849607457E+00 2.9129884410E+00 6.3413984099E+00 + 9.7271608375E+00 3.1039538443E+00 7.1130243820E+00 + 1.1787695454E+01 5.2990440468E+00 6.8027608408E+00 + 6.6300038394E+00 7.7867874480E+00 4.9005797693E+00 + 6.4430734019E+00 7.1675405715E+00 6.2681912867E+00 + 2.5008614354E-01 3.2514482768E-01 5.8351770075E-01 + 3.7210701651E+00 1.1899802193E+01 2.5386012355E-01 + 8.0894562464E+00 1.1646984596E+01 1.1613926726E+01 + 1.1511851038E+01 4.3920437773E+00 3.3128557925E-01 + 3.7743490628E+00 3.8111325477E+00 6.9857628561E-01 + 7.3528806035E+00 4.1600299782E+00 1.7835695257E-01 + 2.7932426602E-01 8.3615039116E+00 6.2831881458E-01 + 2.7801786895E+00 7.8460247692E+00 5.8956661305E-01 + 8.0553605365E+00 7.4705180001E+00 1.1927447449E+01 + 1.1995363963E+01 1.1643095835E+01 5.0612447581E+00 + 4.4349628222E+00 1.1953455213E+01 4.6839571367E+00 + 7.4538143450E+00 1.5267267307E-01 4.9288614760E+00 + 1.1719587227E+01 3.8850540417E+00 4.5705132785E+00 + 3.7985291366E+00 3.6438575768E+00 3.3516042131E+00 + 8.2055283534E+00 4.6300675658E+00 5.0524419412E+00 + 4.5355696410E-01 8.0892692170E+00 4.7649760537E+00 + 4.1245080870E+00 8.7949268051E+00 4.2002326083E+00 + 7.6723376835E+00 8.1706474348E+00 4.4195302705E+00 + 1.1978096727E+01 1.1821235671E+01 9.6655210978E+00 + 4.8879617886E+00 5.2687622163E-01 7.5523251371E+00 + 9.0015981296E+00 2.1340832371E-01 7.8016882792E+00 + 1.1829054235E+01 3.6052438541E+00 8.4774728792E+00 + 3.8947367932E+00 4.3836369205E+00 8.0391271675E+00 + 7.4707077410E+00 4.0821940165E+00 8.9374718184E+00 + 4.6188328035E-01 6.9093149616E+00 8.3911041827E+00 + 4.4244621218E+00 7.8018028699E+00 8.3597034967E+00 + 7.8452371447E+00 8.1067465619E+00 8.3188621871E+00 +:V: + -4.2371595178E-03 -2.9825849750E-03 8.0220553021E-03 + 1.1802761043E-03 5.4646553045E-03 -6.4044665612E-03 + 8.9752600649E-03 5.3210272015E-03 -1.0245299838E-02 + -1.3689304029E-02 2.2805637797E-03 -6.2436919965E-03 + 1.4885559171E-03 8.6382766097E-03 -8.6304464346E-04 + -9.1745216726E-03 -3.2902600073E-03 -1.5991165991E-03 + 4.7348585716E-03 -1.0630221462E-02 -8.6511941945E-03 + 5.2370322543E-03 -8.6044412588E-04 -3.1935057832E-03 + 1.0861105999E-02 4.5083841173E-03 -9.9273136936E-03 + -9.4262709720E-03 -1.7698681918E-04 -1.0637329360E-02 + -4.0174057279E-04 1.3934509641E-03 -6.7689889418E-03 + 5.4074884036E-03 2.6799666171E-03 -1.0094416281E-02 + 1.2632818812E-02 8.9160019575E-04 1.0930324120E-03 + 1.2578805032E-02 -3.7460829407E-03 3.2377610473E-04 + -1.0651072644E-02 1.3552046512E-02 -1.4105441889E-02 + -1.7106423961E-03 -1.2431968693E-02 -8.5651427445E-03 + -8.6497601267E-03 1.0482374115E-02 -1.2701089024E-03 + -6.5015442306E-03 -1.4067861515E-03 -6.4680695820E-03 + 7.9836187720E-03 -9.6443258084E-03 -4.6368551298E-03 + 8.3540755714E-03 1.0662291103E-03 -9.1919590495E-03 + -1.5172702562E-02 2.1957360287E-04 -8.2303806974E-03 + 1.0887739705E-02 -4.3248467676E-03 -6.9051464679E-03 + -5.1804925430E-04 2.0136338802E-03 -8.7550198179E-03 + 4.5175795251E-03 7.1868902470E-04 4.8709203938E-03 + -2.0096376432E-03 -3.1202209584E-04 2.9786023783E-05 + -3.4377983743E-03 -1.5919567427E-03 7.7216100986E-03 + -7.5540496995E-03 1.5646812716E-03 -3.7929323049E-03 + 1.1733406562E-02 -3.1763321004E-03 1.5867493804E-02 + -1.2879199234E-02 -2.3791712295E-03 1.6096205791E-03 + 1.2835923392E-02 -9.8852747093E-03 -1.5758383298E-02 + 9.6166634515E-03 1.4027280306E-03 -1.3040946660E-02 + -4.8708952656E-03 -1.6362769578E-04 -4.8009083572E-03 + 2.1084494712E-03 -3.9820462045E-03 -3.2294202465E-03 + -1.2027892175E-02 -4.8532765190E-03 -8.5782443473E-04 + -8.1958538765E-03 6.6602836429E-03 -9.9479900158E-03 + 5.8677691080E-03 -4.8272065114E-04 -1.1876661823E-02 + 2.2107107997E-03 -1.3589116685E-03 -4.3859089185E-03 + 1.2881656440E-02 7.8496518066E-03 -6.6423011033E-03 + -8.3693574222E-03 3.4968106586E-03 -8.2441792520E-03 + -6.2594181887E-03 -3.9750772799E-03 9.5188303872E-04 + -6.3218500329E-03 -1.3826743289E-02 -3.4069808943E-03 + -6.7807452471E-04 4.4125765276E-03 -4.7296935022E-03 + -5.2393857626E-04 -9.4855410590E-04 1.0341395036E-03 + 1.0506282756E-02 -1.0384241453E-05 -7.1039019981E-03 + 1.2261851064E-02 -2.1625724233E-03 1.0610006383E-02 + -3.3921106044E-03 9.2008807663E-03 -3.8566379919E-03 + -5.9878361146E-03 -3.8858142589E-03 -4.2568738357E-03 + 2.1449115342E-03 -7.1731168696E-03 9.3968594035E-03 + 8.3601551920E-03 -1.0042013013E-02 7.9060001782E-03 + -1.3010231086E-03 1.7799766729E-03 -1.0202189303E-02 + 6.2461222693E-03 1.3024334147E-03 1.3930374681E-03 + -3.3032857459E-03 -7.5544774273E-03 -4.6396427593E-03 + 5.9256579464E-03 1.6740953272E-05 -3.1787195579E-03 + -5.9335976171E-03 4.7040876723E-05 -3.0284371828E-03 + 1.1841906566E-03 1.2240923536E-03 1.3432304434E-03 + -4.8114299342E-04 -1.3890043709E-03 -6.6616679561E-05 + -5.4658046593E-04 -1.0700425314E-03 -1.4454399091E-03 + -2.3001670268E-03 3.0023495190E-03 1.5710086028E-03 + -1.1347227094E-03 3.3510744083E-04 2.4924584419E-03 + -2.3359679634E-03 2.5410178976E-04 3.0362753089E-04 + 4.2964422422E-04 4.5854313335E-04 1.2537813683E-03 + -4.6672325185E-03 -1.1012255639E-03 1.8380426290E-03 + -2.0428705690E-03 -2.2315899276E-03 8.5517704838E-04 + 1.1692573605E-04 -1.1983373733E-03 3.2755762698E-03 + 1.0128062575E-03 1.3887831710E-04 1.7062440333E-03 + -1.8718604318E-03 8.9008219322E-05 2.5185041881E-03 + -1.1767342634E-03 -9.4134597783E-04 1.3580436086E-03 + -2.1753853558E-04 -3.6852519514E-04 -2.8105067522E-03 + 3.2672399519E-04 1.5564623803E-03 2.0489665269E-03 + 1.6111407266E-03 4.7429397420E-04 2.7890705539E-03 + -2.2098485637E-04 3.5683018748E-03 -1.7044266282E-03 + 8.9294067577E-05 1.1307803508E-03 2.5285784463E-04 + 1.2310211998E-03 -8.9308616615E-04 5.7673091057E-03 + 3.1287944637E-03 2.4027615257E-03 -1.5253510757E-03 + 4.0395988902E-03 1.2018701463E-03 -1.0715651526E-03 + 5.1893050319E-05 -2.5601774555E-03 2.2070028075E-04 + 1.2436458292E-04 2.4906007956E-03 -6.0512932237E-04 + -2.2574566599E-03 7.3963160603E-04 2.2172201254E-03 + 1.8057292082E-03 -3.2506190985E-03 1.1259475918E-03 + 1.4273709690E-03 -5.4690319724E-04 6.9903259954E-04 + -3.9284806069E-04 2.9770767962E-04 6.3183781147E-04 +:F: + -7.6066004305E-02 8.1100936125E-02 7.7431594174E-02 + 8.3326059919E-02 -4.1965169617E-01 -3.8560815978E-01 + -4.1305053925E-03 3.5151606103E-01 -1.2693809809E-01 + -1.3447936451E-01 1.2700750173E-01 3.8982600785E-02 + -1.2983189347E-01 1.8251898433E-01 3.5890503780E-02 + 1.2342369897E-01 -1.1593419557E-01 4.0166716711E-02 + 2.9278492361E-01 1.8373092372E-01 -1.2266667651E-01 + -6.7271122557E-02 3.3368820624E-02 -3.5250373021E-02 + 3.2980718996E-02 -1.6669240029E-01 4.9662197442E-02 + 2.2285251322E-01 2.0932919574E-01 6.5824082588E-02 + 7.2133302236E-02 1.7706299445E-01 7.6624517427E-02 + 4.7008498672E-02 -1.0676734969E-01 -4.8096941577E-02 + -1.9486149358E-01 1.8986448926E-01 -1.8947907011E-01 + 7.0326509648E-02 -2.3952688227E-02 4.4179958595E-02 + 1.9908956127E-01 -5.6411629839E-02 1.0037476075E-01 + -1.1752520554E-02 7.2417781637E-02 1.4834960881E-02 + -8.8520330222E-02 -7.8248283647E-02 6.8083154791E-02 + -8.4597221577E-02 1.3749978897E-01 1.5877732072E-01 + -1.4675330780E-01 1.7061964511E-02 -2.5029274432E-02 + 5.3593316002E-03 -2.2915010183E-02 3.1299084455E-02 + 3.6224107174E-01 1.4559843694E-01 9.1968016405E-02 + -1.6040812561E-01 -1.4100710069E-02 1.2833355812E-01 + 1.9019277732E-01 1.8956324104E-01 1.3287546336E-01 + 9.6056387409E-02 1.5739548247E-01 4.1115237338E-01 + -2.7765621707E-02 -5.3103368275E-02 -6.4576418293E-02 + -4.1813408257E-02 4.4868466283E-02 1.1215390877E-01 + -4.5038339468E-02 -2.4509417706E-02 1.8023776719E-02 + -1.4467267677E-02 -4.6341613465E-02 -4.2639360809E-02 + 1.0401476626E-01 -6.0404874552E-02 -1.4992430079E-02 + -1.1239542801E-01 -1.1821575181E-01 -1.5253444411E-01 + -2.2507083776E-01 1.1107377761E-01 8.2002680582E-03 + 2.4281406216E-01 -1.4526629854E-01 -7.2821852399E-04 + 1.3191425666E-01 -2.0409036256E-01 1.2820776509E-01 + -7.7188364745E-02 -2.5577087629E-01 -3.4574638835E-02 + -8.7611535639E-03 -4.5820363858E-02 -2.6039253512E-02 + 5.0728546914E-02 -2.7457685880E-02 6.6557833348E-02 + -3.1220843052E-02 -2.8496520515E-01 1.8564189854E-01 + -1.1944943447E-02 5.8694857500E-02 8.5338600164E-02 + -1.9601286991E-01 -4.1268326204E-02 2.5267354063E-02 + 1.0107659254E-01 3.8533599894E-02 4.8317891251E-02 + 1.6947220639E-01 1.5309711464E-01 7.6577438360E-02 + -5.8709592238E-02 1.2373361316E-01 4.8631139173E-02 + -1.0842628036E-01 2.7737974799E-02 -1.5072071151E-02 + -1.9328033817E-01 -1.8915599272E-01 -4.0597788834E-01 + -9.3998236897E-02 3.1397746704E-02 -1.2969159385E-01 + 1.8359764055E-01 1.2347153680E-01 -2.4038184087E-01 + -3.2741863464E-03 -1.5573504706E-02 -1.5286398227E-02 + 6.6471643305E-02 1.0706239109E-01 7.0056661813E-02 + -2.6420121652E-01 1.6399902679E-01 4.1927033835E-02 + 2.5073916309E-02 -3.9976612122E-02 6.7329619100E-02 + -6.7797084727E-02 -9.2623614944E-02 1.4086984466E-02 + -5.9924539701E-03 -3.5858266821E-02 9.9415801062E-02 + -5.2062488334E-01 -1.6857419486E-01 2.7795535700E-01 + -3.2942264974E-02 -7.5267472378E-02 1.7783592879E-01 + -7.9672736157E-02 1.6895621744E-01 -8.6537396302E-02 + 1.8274086457E-01 -1.7315088210E-01 -1.1836078147E-01 + -2.5573222291E-01 -1.4982615566E-01 3.2466053159E-02 + 3.1778872750E-02 -7.8277651270E-02 -5.5704178627E-02 + -1.0768659022E-01 4.7753441260E-01 4.6214415148E-01 + 1.7510186662E-02 -6.1105745190E-02 -2.7199824664E-02 + -1.5204997156E-01 -2.7468334188E-01 -4.8773490947E-03 + -1.1605901149E-02 -8.9921401771E-02 -7.5219090487E-02 + -1.2185479435E-01 1.0767329136E-01 1.5442991586E-01 + 5.4347793759E-02 1.3078234823E-02 -2.0437997817E-02 + -3.4146435874E-01 -5.8420211409E-02 -4.3997435859E-01 + 1.4796397590E-01 6.4695178619E-02 -1.6480095182E-01 + 3.1695292529E-02 -4.8409607390E-02 -9.8151507362E-04 + 2.0708244396E-01 -1.9918701152E-01 -1.2451934923E-01 + -1.9425714378E-01 -2.4205340005E-01 -4.3488396504E-01 + -1.2719877422E-01 9.9086078989E-03 9.6486333942E-02 + 7.8418244594E-03 -2.8595003070E-02 -2.0875769805E-01 + 1.0208003156E+00 3.4640543617E-01 -1.6904418635E-01 + 5.4863486914E-01 6.8970083284E-02 1.3866951999E-01 + -3.0729693586E-02 -2.3112325956E-01 3.3202785015E-01 + -3.3720384114E-01 -7.8781463478E-02 1.5744891257E-01 + 1.4710109272E-01 -1.1762717188E-01 2.3527406646E-02 + 1.7048045411E-03 -6.4365542284E-02 -6.3055492521E-02 + -1.2124421020E-01 1.1786051088E-01 -2.5257093500E-01 + 1.6979098477E-02 1.5981151371E-01 -1.9920238391E-02 + -7.2189198989E-02 9.4926034906E-02 6.7053103721E-02 + -9.6633479026E-02 -4.4080614503E-02 -2.3983091282E-01 +:STRIO: + -2.5868016974E+02 1.5702803621E+01 2.4788599253E-03 + 1.5702803621E+01 -1.4239201653E+02 2.9123616525E+01 + 2.4788599253E-03 2.9123616525E+01 -2.4187102175E+02 +:STRESS: + -2.4739275690E+02 -4.6640134448E+00 -5.7820404615E+00 + -4.6640134448E+00 -2.7008534673E+02 -2.2091442774E+01 + -5.7820404615E+00 -2.2091442774E+01 -2.4897598716E+02 +:PRESIO: 2.1431440267E+02 +:PRES: 2.5548469693E+02 +:PRESIG: 2.1699333271E+02 +:MIND: +H - H: 1.0090953828E+00 +O - O: 2.5537214661E+00 +H - O: 1.2104614625E+00 +:MDSTEP: 62 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49724.5435338613 +:TEN: -2.4704585350E+01 +:KEN: 2.3328631030E-01 +:KENIG: 2.3620238918E-01 +:FEN: -2.4937871661E+01 +:UEN: -2.4702571565E+01 +:TSEN: -2.3530009603E-01 +:TENX: -2.4694377196E+01 +:R: + 1.1270075273E+01 2.1441880978E+00 9.2806383372E-01 + 4.0119127892E+00 2.9083239578E+00 1.1729567928E+01 + 1.0703966754E+01 6.9015284073E-01 8.7666191901E+00 + 9.9732937714E+00 4.5486302017E+00 8.6190559935E+00 + 4.9394167751E+00 6.8569733949E+00 1.0749425137E+01 + 5.7292005387E+00 5.3895811729E+00 1.0683747233E+01 + 9.2291632951E+00 6.8295426332E+00 1.0820977112E+01 + 4.8702253537E+00 9.3705560714E+00 1.1333253561E+01 + 1.0302195527E+01 9.4055944695E+00 9.7851281551E+00 + 9.4430865160E+00 8.0399899075E-01 1.1947363105E+01 + 3.6633737434E+00 1.2974904652E+00 1.1266620706E+00 + 8.7808803081E+00 1.3566636395E+00 2.2009206355E+00 + 3.2125086864E+00 4.9283319448E+00 4.0675094824E+00 + 7.1143883772E+00 5.4765860883E+00 2.7235115429E+00 + 4.5313950511E+00 8.2912512567E+00 3.3736625786E-01 + 1.1710992429E+01 6.1023916075E+00 1.3774417374E+00 + 1.7438306520E+00 1.0086516427E-02 2.5824998483E+00 + 6.8662111609E+00 8.8216156425E+00 9.1115675781E-01 + 1.8631072124E+00 1.0991561902E+01 6.6561211347E+00 + 6.2912927217E+00 2.1845851201E+00 4.7262288064E+00 + 5.3357284598E+00 3.0200483146E-01 5.5947057006E+00 + 2.7079229144E+00 4.1877331156E+00 5.2494532569E+00 + 3.8407102227E+00 5.6195174920E+00 4.7223383191E+00 + 8.3873138147E+00 5.0754644147E+00 6.4876153853E+00 + 1.1304288074E+01 9.6564768031E+00 7.1746084461E+00 + 3.8171878063E+00 8.3297691296E+00 6.1940460297E+00 + 6.1443884100E+00 9.3999752673E+00 6.2702163194E+00 + 2.2693439324E+00 9.4467274295E+00 2.3324037366E+00 + 1.0199106022E+00 1.0100594207E+01 4.8262481982E-01 + 1.1122353362E+01 1.0445183642E+01 8.7676460981E+00 + 1.7657191298E+00 3.6075438451E+00 9.2175487266E+00 + 2.6607976172E+00 3.2832738092E+00 9.1641877747E+00 + 8.2127200706E+00 2.8154520661E+00 9.7404412589E+00 + 8.9070945464E+00 5.6503495835E+00 1.0530792135E+01 + 1.7259851963E+00 8.4789240874E+00 9.3180970193E+00 + 9.2375614981E+00 6.5672296719E+00 8.7225902713E+00 + 7.2084432161E-01 1.1167373237E+01 1.8609201021E+00 + 6.9138217965E+00 6.0418084715E-01 1.9146802100E+00 + 6.4060871847E+00 1.1750291252E+01 8.1722091392E-01 + 1.0000406305E+01 1.5119958529E+00 3.1910143227E+00 + 2.7507679414E+00 7.5935586415E-01 2.6964836139E+00 + 7.9523075810E+00 2.7095628345E+00 1.9238043208E+00 + 2.5848810554E-01 6.0892205779E+00 3.6291682843E+00 + 6.6421894394E+00 7.5198694200E+00 3.1406965456E+00 + 1.0648346897E+01 5.6813821261E+00 5.7652729259E+00 + 1.0109925789E+01 4.2335292220E-01 6.4451193352E+00 + 3.4088517083E+00 1.0389023068E+01 6.2908918875E+00 + 8.4727344381E+00 9.3767368154E+00 9.3109450125E+00 + 3.6486282983E+00 1.7537862047E+00 7.7367330148E+00 + 3.1796346410E+00 2.9202620750E+00 6.2993319408E+00 + 9.7528534839E+00 3.1091285608E+00 7.1188224498E+00 + 1.1774010398E+01 5.2676953277E+00 6.7837904277E+00 + 6.6533162221E+00 7.7864643687E+00 4.8880711493E+00 + 6.4184397068E+00 7.1675600683E+00 6.2560715987E+00 + 2.5496373700E-01 3.3026040956E-01 5.8905149114E-01 + 3.7191324319E+00 1.1894002871E+01 2.5354974076E-01 + 8.0871192160E+00 1.1642512176E+01 1.1607954085E+01 + 1.1502340788E+01 4.4044464833E+00 3.3777109559E-01 + 3.7696213020E+00 3.8126593568E+00 7.0902708298E-01 + 7.3432180052E+00 4.1610637095E+00 1.7960558770E-01 + 2.8105785700E-01 8.3633211724E+00 6.3350633436E-01 + 2.7608592968E+00 7.8414408463E+00 5.9715156893E-01 + 8.0468701279E+00 7.4613138032E+00 1.1931031968E+01 + 1.1995863801E+01 1.1638140180E+01 5.0747951984E+00 + 4.4390544110E+00 1.1954012863E+01 4.6908897504E+00 + 7.4461107441E+00 1.5306000204E-01 4.9392363689E+00 + 1.1714726435E+01 3.8811439659E+00 4.5761334436E+00 + 3.7976894994E+00 3.6422740211E+00 3.3399360544E+00 + 8.2068236277E+00 4.6364382792E+00 5.0607944511E+00 + 4.6018762451E-01 8.0912350520E+00 4.7765472818E+00 + 4.1235958080E+00 8.8096863410E+00 4.1931174341E+00 + 7.6730063397E+00 8.1754288256E+00 4.4205272270E+00 + 1.1983352233E+01 1.1817559718E+01 9.6894305410E+00 + 4.9009017364E+00 5.3675266454E-01 7.5461095452E+00 + 9.0182177698E+00 2.1835934734E-01 7.7972995910E+00 + 1.1829312103E+01 3.5946137376E+00 8.4783931718E+00 + 3.8952519929E+00 4.3939257594E+00 8.0366042799E+00 + 7.4613294169E+00 4.0852896188E+00 8.9465740881E+00 + 4.6936151722E-01 6.8959086472E+00 8.3957582370E+00 + 4.4303483436E+00 7.7995672487E+00 8.3626161874E+00 + 7.8435829741E+00 8.1079657507E+00 8.3214068641E+00 +:V: + -4.3384621983E-03 -2.8972621136E-03 8.1372740883E-03 + 1.2793322801E-03 5.0207134091E-03 -6.8621943001E-03 + 9.0145168610E-03 5.7327909750E-03 -1.0428185002E-02 + -1.3872880416E-02 2.4258777518E-03 -6.2256199136E-03 + 1.3518192176E-03 8.8617263067E-03 -8.2410433288E-04 + -9.0721280757E-03 -3.4328783913E-03 -1.5597564771E-03 + 5.0727324723E-03 -1.0448431973E-02 -8.8072715620E-03 + 5.1852050958E-03 -8.1481836555E-04 -3.2508518022E-03 + 1.0932920530E-02 4.3360307215E-03 -9.9025486157E-03 + -9.1992871056E-03 6.8907485560E-05 -1.0600286104E-02 + -3.2549339294E-04 1.6010387260E-03 -6.7008849565E-03 + 5.4846889075E-03 2.5732668090E-03 -1.0188160967E-02 + 1.2459499570E-02 1.1086281922E-03 8.8246351106E-04 + 1.2698695857E-02 -3.7860848232E-03 3.7324011844E-04 + -1.0474693964E-02 1.3530826481E-02 -1.4035171981E-02 + -1.7260639994E-03 -1.2381300236E-02 -8.5611275017E-03 + -8.7909819964E-03 1.0438629340E-02 -1.1955767429E-03 + -6.6169614112E-03 -1.2587801064E-03 -6.3112937826E-03 + 7.8329221538E-03 -9.6523670310E-03 -4.6787178317E-03 + 8.3873292590E-03 1.0470991975E-03 -9.1878947178E-03 + -1.4797465390E-02 3.9343268834E-04 -8.1449357849E-03 + 1.0735712315E-02 -4.3563566051E-03 -6.7769933168E-03 + -3.0310684904E-04 2.2467178050E-03 -8.6310726505E-03 + 4.6431181781E-03 8.9599054500E-04 5.3485910442E-03 + -2.0480506396E-03 -3.7988933782E-04 -5.2608466016E-05 + -3.4950725092E-03 -1.5438534045E-03 7.8638751850E-03 + -7.6322636248E-03 1.5392467971E-03 -3.7892210132E-03 + 1.1751585488E-02 -3.2374438559E-03 1.5871166309E-02 + -1.2802974053E-02 -2.4552809015E-03 1.6024556501E-03 + 1.2769038705E-02 -1.0030331940E-02 -1.5973352674E-02 + 9.3875221298E-03 1.5383154313E-03 -1.3079641514E-02 + -4.6079119918E-03 -3.3183445923E-04 -4.8159550073E-03 + 2.2656867519E-03 -4.2233268287E-03 -3.1003942436E-03 + -1.2159161963E-02 -5.1559034590E-03 -9.0262558772E-04 + -8.2369816707E-03 6.6341588070E-03 -1.0010974260E-02 + 5.9410260571E-03 -5.1741135939E-04 -1.1845707797E-02 + 2.1888330811E-03 -1.6925730237E-03 -4.1876133152E-03 + 1.2906549158E-02 7.9341738898E-03 -6.5737868923E-03 + -8.6248253830E-03 3.4681393314E-03 -8.2336445476E-03 + -6.1667923495E-03 -3.9471190866E-03 1.0132833145E-03 + -6.1407140220E-03 -1.3703204685E-02 -3.3382525091E-03 + -7.4513440525E-04 4.5648680013E-03 -4.6843615325E-03 + -6.5001130087E-04 -9.1989903700E-04 1.0211985338E-03 + 1.0330085459E-02 -2.2484718615E-04 -7.5871545207E-03 + 1.2182972706E-02 -2.1270674284E-03 1.0490821237E-02 + -3.2010630597E-03 9.3738952346E-03 -4.1462735838E-03 + -5.9983167156E-03 -3.9205805727E-03 -4.2927474696E-03 + 2.2329963885E-03 -7.0843943812E-03 9.5115662214E-03 + 8.0748100262E-03 -9.8704729098E-03 7.9762082855E-03 + -1.2727383181E-03 1.7329043526E-03 -1.0148584821E-02 + 6.1920546689E-03 1.1988463944E-03 1.4093343084E-03 + -3.3124189964E-03 -7.6258365772E-03 -4.5297713640E-03 + 5.3553017310E-03 -1.7759208442E-04 -2.8735846438E-03 + -5.9934807104E-03 -3.4166227405E-05 -2.8384380829E-03 + 1.1767109354E-03 1.2530958698E-03 1.3345911222E-03 + -4.5645331401E-04 -1.4187960067E-03 -8.4013747781E-05 + -5.8546698975E-04 -1.0961654181E-03 -1.4456465240E-03 + -2.3035953814E-03 2.9989018776E-03 1.5666163652E-03 + -1.1537483367E-03 4.0313128929E-04 2.5666670292E-03 + -2.3416100029E-03 2.4673647479E-04 3.0046300743E-04 + 4.0929189367E-04 4.1992992905E-04 1.2573325392E-03 + -4.6839177375E-03 -1.1177140345E-03 1.8343193771E-03 + -2.0648707726E-03 -2.2242166565E-03 8.7893880149E-04 + 1.2490382817E-04 -1.2004780837E-03 3.2838107540E-03 + 9.6638742623E-04 1.3000205691E-04 1.6474796469E-03 + -1.8578209107E-03 9.8574445841E-05 2.5039756252E-03 + -1.1763370490E-03 -9.5117526725E-04 1.3623104577E-03 + -1.8898096588E-04 -3.9908637359E-04 -2.8390441529E-03 + 3.0000922793E-04 1.5275079698E-03 1.9947067543E-03 + 1.5983720604E-03 4.7689621724E-04 2.8114360610E-03 + -2.2040031988E-04 3.5756362287E-03 -1.7385194109E-03 + 2.3516420101E-04 1.1844490379E-03 2.3042315703E-04 + 1.3096576010E-03 -8.8751427405E-04 5.8062099058E-03 + 3.1369138437E-03 2.3766491743E-03 -1.4838091513E-03 + 4.0051264712E-03 1.1943128562E-03 -1.0520427743E-03 + 7.2327550652E-05 -2.5838662168E-03 2.2558012728E-04 + 1.2466971801E-04 2.4888387523E-03 -6.1587989537E-04 + -2.2829068681E-03 7.5837777820E-04 2.1893846810E-03 + 1.8140891878E-03 -3.2393863790E-03 1.1266298961E-03 + 1.4223722723E-03 -5.3523974664E-04 7.1090639186E-04 + -4.0763933388E-04 2.9278589628E-04 5.9993701029E-04 +:F: + -7.8455364132E-02 8.7712810227E-02 7.9413039595E-02 + 8.5256200679E-02 -3.9936010899E-01 -3.8778177661E-01 + 2.0728527837E-02 3.4681065764E-01 -1.3670370675E-01 + -1.1006041734E-01 1.1705926565E-01 2.9896120667E-02 + -1.2128003349E-01 1.6249660811E-01 3.8213749780E-02 + 1.1218870287E-01 -1.1739604700E-01 3.9025935221E-02 + 2.7805301889E-01 2.0117948695E-01 -1.0287470590E-01 + -5.5487254966E-02 5.2568110404E-02 -4.7530322801E-02 + 3.0185933274E-02 -1.6536328651E-01 5.2819194644E-02 + 2.3504596831E-01 2.2749194357E-01 6.2607444720E-02 + 6.5363903224E-02 1.8260192371E-01 8.4021660097E-02 + 5.7891280771E-02 -9.8144754385E-02 -5.8459682856E-02 + -1.8685747453E-01 1.8949251091E-01 -1.9014464258E-01 + 6.7903358595E-02 -2.4829150937E-02 4.1569725852E-02 + 1.7635482219E-01 -6.1180894004E-02 1.0741070408E-01 + -5.4813501075E-03 9.0752696053E-02 4.2833618082E-02 + -1.1070244281E-01 -6.1145179685E-02 7.1499909685E-02 + -8.1573287018E-02 1.3310117667E-01 1.5723793136E-01 + -1.6743334619E-01 2.5609512516E-02 -2.1792861321E-02 + 4.2662388784E-03 -1.7280267303E-02 3.0156051711E-02 + 3.9230979223E-01 1.6122055284E-01 1.0803528639E-01 + -1.7327748131E-01 -1.6215486838E-02 1.3953601971E-01 + 1.9378807236E-01 2.1162584190E-01 1.3845844734E-01 + 9.9761152982E-02 1.5257837537E-01 4.0663181895E-01 + -2.8449129956E-02 -6.5330089552E-02 -8.1619786088E-02 + -3.9398043280E-02 4.9776749080E-02 9.4395741198E-02 + -4.8988118212E-02 -2.9800809506E-02 1.0939854437E-02 + -2.2568121417E-02 -4.3214122863E-02 -4.4504449826E-02 + 1.0708723564E-01 -6.0435290770E-02 -7.2055498656E-03 + -8.1897828864E-02 -8.0511902696E-02 -1.3542832358E-01 + -2.3777483334E-01 1.2093656992E-01 1.9386559542E-04 + 2.5199646493E-01 -1.5186578615E-01 2.3980447427E-03 + 1.3429897043E-01 -2.0000714257E-01 1.1951401751E-01 + -8.4458992469E-02 -2.5190310240E-01 -3.9759442396E-02 + -1.5752840987E-02 -3.9788317932E-02 -2.6867614417E-02 + 4.4465778347E-02 -3.1172473464E-02 5.8397016024E-02 + -2.0599023390E-02 -2.9833255001E-01 1.9166598143E-01 + -1.9969330125E-02 4.4766298973E-02 7.5286853329E-02 + -2.0733303498E-01 -3.0181995821E-02 4.2060711815E-02 + 1.0001991770E-01 3.4475697793E-02 5.4878186780E-02 + 1.8885146606E-01 1.4744678740E-01 6.5332245074E-02 + -5.6132556076E-02 1.2011530735E-01 5.9622007299E-02 + -1.1190879915E-01 2.8643351924E-02 -1.3965697202E-02 + -1.8098802607E-01 -1.9085626018E-01 -4.0851917490E-01 + -1.1816207378E-01 4.4288405999E-02 -1.4415141265E-01 + 1.7499960908E-01 1.2884162795E-01 -2.5015103675E-01 + 2.0041434883E-02 -2.3105088408E-02 -2.3164551995E-02 + 7.6973704168E-02 9.2509341744E-02 7.7766361757E-02 + -2.9083341787E-01 1.9927562011E-01 3.5834163820E-02 + 3.2731522465E-02 -5.3951143331E-02 8.7883632640E-02 + -6.4887624604E-02 -9.8641571111E-02 6.5725412915E-03 + 9.3028834629E-03 -4.6017559507E-02 1.2268331861E-01 + -5.2514064712E-01 -1.7592371674E-01 2.8156929349E-01 + -3.8162239511E-02 -6.8926274981E-02 1.7675680211E-01 + -8.1146522300E-02 1.8196079276E-01 -9.8063136494E-02 + 1.8739605843E-01 -1.8112932155E-01 -1.2342994432E-01 + -2.6608171209E-01 -1.6776026192E-01 3.2394423642E-02 + 2.7800022077E-02 -1.1102246292E-01 -7.9785708023E-02 + -1.0695286350E-01 4.6438648608E-01 4.6569783146E-01 + 1.2583213405E-02 -5.4495873356E-02 -3.1585512505E-02 + -1.5461171539E-01 -2.9040786167E-01 -3.9129567682E-03 + -4.4644809755E-03 -9.0570742311E-02 -6.3372729183E-02 + -9.2082078191E-02 1.0075449241E-01 1.3999064760E-01 + 5.2484879147E-02 1.2968898808E-02 -1.7212605300E-02 + -3.5950013551E-01 -7.3050099032E-02 -4.6730122006E-01 + 1.3744470070E-01 6.5803985352E-02 -1.5781017294E-01 + 2.9067612796E-02 -4.5831231966E-02 -2.6218659929E-03 + 2.0514717283E-01 -2.1377170384E-01 -1.4545699659E-01 + -1.9714884039E-01 -2.3853809062E-01 -4.2504462883E-01 + -1.2809515177E-01 4.4883030742E-03 8.7607796470E-02 + 1.0748050268E-02 -3.5451922966E-02 -1.9128507128E-01 + 1.0285570392E+00 3.5612008561E-01 -1.5864410079E-01 + 5.0068364538E-01 5.1342585333E-02 1.3857251395E-01 + -1.6594971691E-03 -2.4913660991E-01 3.2431064549E-01 + -3.3749096238E-01 -8.3958700465E-02 1.6762513905E-01 + 1.3814058694E-01 -9.5827197534E-02 3.4823051472E-02 + -3.2399560277E-03 -7.7211662265E-02 -5.9918531715E-02 + -1.3120062429E-01 1.1136857556E-01 -2.4324737566E-01 + 1.6050510937E-02 1.5072615640E-01 -2.3264196327E-02 + -6.5103928669E-02 9.4912209055E-02 6.7330842536E-02 + -9.3177850591E-02 -3.9165685231E-02 -2.3888869727E-01 +:STRIO: + -2.5696839798E+02 1.5775324826E+01 1.1398893977E+00 + 1.5775324826E+01 -1.4293804516E+02 2.9337364823E+01 + 1.1398893977E+00 2.9337364823E+01 -2.4345251217E+02 +:STRESS: + -2.4273089071E+02 -5.8630149722E+00 -5.7285457512E+00 + -5.8630149722E+00 -2.6917646518E+02 -2.3520711088E+01 + -5.7285457512E+00 -2.3520711088E+01 -2.4521101930E+02 +:PRESIO: 2.1445298510E+02 +:PRES: 2.5237279173E+02 +:PRESIG: 2.1713364742E+02 +:MIND: +H - H: 9.5350088924E-01 +O - O: 2.5343827503E+00 +H - O: 1.1872904463E+00 +:MDSTEP: 63 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49950.5293325734 +:TEN: -2.4702196266E+01 +:KEN: 2.3434653910E-01 +:KENIG: 2.3727587084E-01 +:FEN: -2.4936542805E+01 +:UEN: -2.4701242709E+01 +:TSEN: -2.3530009603E-01 +:TENX: -2.4694584066E+01 +:R: + 1.1251916798E+01 2.1323878162E+00 9.6196443182E-01 + 4.0174119776E+00 2.9281971165E+00 1.1700232718E+01 + 1.0741365505E+01 7.1471314897E-01 8.7230931473E+00 + 9.9155570846E+00 4.5589539786E+00 8.5933305135E+00 + 4.9447355813E+00 6.8940690494E+00 1.0746099509E+01 + 5.6918724538E+00 5.3750842331E+00 1.0677375415E+01 + 9.2508286983E+00 6.7867191382E+00 1.0784245857E+01 + 4.8915804427E+00 9.3673023298E+00 1.1319673441E+01 + 1.0347564953E+01 9.4231753709E+00 9.7442211430E+00 + 9.4055175197E+00 8.0481399808E-01 1.1903587889E+01 + 3.6621772404E+00 1.3045491799E+00 1.0990933700E+00 + 8.8037401639E+00 1.3670972069E+00 2.1585712183E+00 + 3.2636981194E+00 4.9333664573E+00 4.0707232874E+00 + 7.1671618572E+00 5.4608411362E+00 2.7251547713E+00 + 4.4884049624E+00 8.3471721145E+00 2.7946331053E-01 + 1.1703827944E+01 6.0513024952E+00 1.3420694912E+00 + 1.7071486708E+00 5.3195331720E-02 2.5777125474E+00 + 6.8386047571E+00 8.8167098462E+00 8.8537269293E-01 + 1.8951722207E+00 1.0951628153E+01 6.6366847383E+00 + 6.3260544840E+00 2.1888834219E+00 4.6882301224E+00 + 5.2753301623E+00 3.0401021801E-01 5.5612096518E+00 + 2.7520016622E+00 4.1696453636E+00 5.2216984232E+00 + 3.8399053886E+00 5.6293190505E+00 4.6868988353E+00 + 8.4067841832E+00 5.0795319707E+00 6.5107230464E+00 + 1.1295736019E+01 9.6547507212E+00 7.1742004958E+00 + 3.8026147170E+00 8.3234882269E+00 6.2268487071E+00 + 6.1126510740E+00 9.4062835780E+00 6.2545416269E+00 + 2.3179826044E+00 9.4332129096E+00 2.3980603102E+00 + 9.6711235744E-01 1.0090280397E+01 4.8924761982E-01 + 1.1175069630E+01 1.0403436842E+01 8.7011473265E+00 + 1.8040617024E+00 3.6141991449E+00 9.1633553461E+00 + 2.6422918530E+00 3.2815454208E+00 9.1442390589E+00 + 8.2224202426E+00 2.7974877226E+00 9.7278733439E+00 + 8.8565180226E+00 5.6284004370E+00 1.0526959679E+01 + 1.6918196445E+00 8.5063192719E+00 9.2765552846E+00 + 9.2622808804E+00 6.5650132883E+00 8.6736450088E+00 + 7.2986552802E-01 1.1159665893E+01 1.8440153701E+00 + 6.9672519624E+00 6.3715928352E-01 1.8876177934E+00 + 6.3698687401E+00 1.1764590797E+01 7.8320375280E-01 + 9.9750877856E+00 1.4957217106E+00 3.1953404648E+00 + 2.7257642340E+00 7.0292156692E-01 2.6828040528E+00 + 7.9490895602E+00 2.7287563585E+00 1.9045340373E+00 + 2.5553439350E-01 6.0854757620E+00 3.6333669847E+00 + 6.6845695772E+00 7.5184935676E+00 3.1083092884E+00 + 1.0698550468E+01 5.6726719759E+00 5.8084047909E+00 + 1.0097069911E+01 4.6249235010E-01 6.4273575397E+00 + 3.3840450930E+00 1.0372724862E+01 6.2730515176E+00 + 8.4821657345E+00 9.3475988477E+00 9.3505359826E+00 + 3.6814083189E+00 1.7133529783E+00 7.7698648254E+00 + 3.1744373958E+00 2.9273165701E+00 6.2574871231E+00 + 9.7783584463E+00 3.1138662356E+00 7.1246771452E+00 + 1.1760307464E+01 5.2359915354E+00 6.7653074470E+00 + 6.6742829451E+00 7.7853190679E+00 4.8768201821E+00 + 6.3935176571E+00 7.1672580758E+00 6.2447223010E+00 + 2.5981551276E-01 3.3550576852E-01 5.9455246672E-01 + 3.7172960837E+00 1.1888071198E+01 2.5316547480E-01 + 8.0846154445E+00 1.1637921200E+01 1.1601973724E+01 + 1.1492804279E+01 4.4168395217E+00 3.4423879365E-01 + 3.7648095547E+00 3.8144657479E+00 7.1979819359E-01 + 7.3335195288E+00 4.1620700631E+00 1.8084126324E-01 + 2.8270840382E-01 8.3649760076E+00 6.3871478536E-01 + 2.7414507711E+00 7.8367832026E+00 6.0473326948E-01 + 8.0382876178E+00 7.4521275659E+00 1.1934714757E+01 + 1.1996396702E+01 1.1633169952E+01 5.0883962073E+00 + 4.4429531789E+00 1.1954530106E+01 4.6975789509E+00 + 7.4384533714E+00 1.5348771366E-01 4.9495650343E+00 + 1.1709860949E+01 3.8771894633E+00 4.5817772356E+00 + 3.7969665901E+00 3.6405578211E+00 3.3281302162E+00 + 8.2080089121E+00 4.6426974212E+00 5.0689347245E+00 + 4.6677274332E-01 8.0932123260E+00 4.7882217793E+00 + 4.1226857566E+00 8.8244911475E+00 4.1858580523E+00 + 7.6742820857E+00 8.1804407848E+00 4.4214354725E+00 + 1.1988925336E+01 1.1813897459E+01 9.7135284361E+00 + 4.9138986538E+00 5.4652700979E-01 7.5400565955E+00 + 9.0347136154E+00 2.2328323044E-01 7.7929897006E+00 + 1.1829652259E+01 3.5838797385E+00 8.4793380377E+00 + 3.8957675967E+00 4.4042153229E+00 8.0340349034E+00 + 7.4518320400E+00 4.0884644923E+00 8.9555742523E+00 + 4.7688266802E-01 6.8825308252E+00 8.4004194682E+00 + 4.4362226865E+00 7.7973773607E+00 8.3655814660E+00 + 7.8418666707E+00 8.1091673961E+00 8.3238226311E+00 +:V: + -4.4502338422E-03 -2.8095756920E-03 8.2700722519E-03 + 1.3825828829E-03 4.6081028399E-03 -7.3347775857E-03 + 9.0970997745E-03 6.1494605067E-03 -1.0639796610E-02 + -1.4054312243E-02 2.5654039842E-03 -6.2283381645E-03 + 1.2267005762E-03 9.0780005173E-03 -7.8370119432E-04 + -8.9986018853E-03 -3.5829106222E-03 -1.5245002689E-03 + 5.4049306349E-03 -1.0266755801E-02 -8.9581033961E-03 + 5.1572988328E-03 -7.4899651058E-04 -3.3279802356E-03 + 1.1020369683E-02 4.1722373870E-03 -9.8911681622E-03 + -8.9750924030E-03 3.3644536055E-04 -1.0586301570E-02 + -2.5753222242E-04 1.8180248820E-03 -6.6364620197E-03 + 5.5849961288E-03 2.4808235950E-03 -1.0311735863E-02 + 1.2318280569E-02 1.3274775249E-03 6.7314992519E-04 + 1.2838914229E-02 -3.8338161118E-03 4.2067511325E-04 + -1.0346111737E-02 1.3528239923E-02 -1.3982391921E-02 + -1.7366341423E-03 -1.2329102796E-02 -8.5389020480E-03 + -8.9730264420E-03 1.0436096854E-02 -1.1186222905E-03 + -6.7409379775E-03 -1.1177817791E-03 -6.1670774037E-03 + 7.6722310465E-03 -9.6681746569E-03 -4.7248828418E-03 + 8.4344910788E-03 1.0362611202E-03 -9.2017530483E-03 + -1.4417269324E-02 5.8638139246E-04 -8.0553647873E-03 + 1.0588676277E-02 -4.3975918152E-03 -6.6482182064E-03 + -8.5741063316E-05 2.5088206689E-03 -8.5166643721E-03 + 4.7815132538E-03 1.0701834819E-03 5.8314492525E-03 + -2.0912978445E-03 -4.6308665152E-04 -1.5670534361E-04 + -3.5558632112E-03 -1.4928314500E-03 8.0014309635E-03 + -7.7284996425E-03 1.5102949880E-03 -3.8003189622E-03 + 1.1781660176E-02 -3.3024034616E-03 1.5901996022E-02 + -1.2747984588E-02 -2.5346018026E-03 1.6049925618E-03 + 1.2759327853E-02 -1.0150312080E-02 -1.6194334014E-02 + 9.1619883642E-03 1.6879482978E-03 -1.3151122922E-02 + -4.3443602147E-03 -5.0902346608E-04 -4.8344085232E-03 + 2.4301331166E-03 -4.4682095803E-03 -2.9862589182E-03 + -1.2319548187E-02 -5.4622927979E-03 -9.5359904021E-04 + -8.3007008260E-03 6.6271073384E-03 -1.0093377187E-02 + 6.0175223866E-03 -5.5670089144E-04 -1.1846156893E-02 + 2.1829275773E-03 -2.0447128736E-03 -3.9893860202E-03 + 1.2944041082E-02 8.0172765792E-03 -6.5277686228E-03 + -8.9073051094E-03 3.4582773070E-03 -8.2192444941E-03 + -6.0868208791E-03 -3.9308805716E-03 1.0838759008E-03 + -5.9482417473E-03 -1.3612328016E-02 -3.2880387781E-03 + -8.1040161190E-04 4.7212967837E-03 -4.6344927080E-03 + -7.8136761767E-04 -8.9169068715E-04 1.0118242089E-03 + 1.0186778830E-02 -4.4164760975E-04 -8.0869712576E-03 + 1.2098252219E-02 -2.0796338179E-03 1.0374378488E-02 + -3.0251571197E-03 9.5694765140E-03 -4.4542562368E-03 + -5.9928387624E-03 -3.9708850062E-03 -4.3458841717E-03 + 2.3376328567E-03 -7.0246994646E-03 9.6523187750E-03 + 7.7737410437E-03 -9.6793769542E-03 8.0567047716E-03 + -1.2387713309E-03 1.6739847454E-03 -1.0091327905E-02 + 6.1522086926E-03 1.0902211055E-03 1.4197423016E-03 + -3.3104676107E-03 -7.7234409631E-03 -4.4018113065E-03 + 4.7881578823E-03 -3.8133548369E-04 -2.5691425808E-03 + -6.0697985270E-03 -1.0810866771E-04 -2.6547987943E-03 + 1.1711425542E-03 1.2862183786E-03 1.3266716385E-03 + -4.3189432873E-04 -1.4523937915E-03 -1.0238291526E-04 + -6.2696722854E-04 -1.1268829741E-03 -1.4483340612E-03 + -2.3118245285E-03 2.9958441970E-03 1.5613762172E-03 + -1.1747319490E-03 4.7015101517E-04 2.6459890081E-03 + -2.3521938461E-03 2.4070057569E-04 2.9720028438E-04 + 3.8927923748E-04 3.7966357951E-04 1.2632277089E-03 + -4.7078549254E-03 -1.1362092398E-03 1.8354351948E-03 + -2.0865695814E-03 -2.2217414407E-03 9.0234853735E-04 + 1.3286763032E-04 -1.2047414263E-03 3.2983728052E-03 + 9.1931447662E-04 1.1922355501E-04 1.5877689763E-03 + -1.8485699448E-03 1.0851134468E-04 2.4948105559E-03 + -1.1783523001E-03 -9.6236769747E-04 1.3687404344E-03 + -1.6099574102E-04 -4.3246333261E-04 -2.8757514310E-03 + 2.7333899901E-04 1.5016701299E-03 1.9453161745E-03 + 1.5883510247E-03 4.7950611116E-04 2.8375580763E-03 + -2.1975375982E-04 3.5884246503E-03 -1.7733785871E-03 + 3.8271787678E-04 1.2416796744E-03 2.0976218149E-04 + 1.3841994575E-03 -8.8601667467E-04 5.8551097104E-03 + 3.1548165544E-03 2.3522709722E-03 -1.4461397493E-03 + 3.9778224201E-03 1.1882028834E-03 -1.0329540105E-03 + 9.1777451229E-05 -2.6092558786E-03 2.3233930761E-04 + 1.2465671903E-04 2.4899007060E-03 -6.2734050146E-04 + -2.3139960218E-03 7.7752343167E-04 2.1666738875E-03 + 1.8255845127E-03 -3.2352010059E-03 1.1289331794E-03 + 1.4209061469E-03 -5.2450156159E-04 7.2418810685E-04 + -4.2262675330E-04 2.8907890020E-04 5.6923428928E-04 +:F: + -8.0154413237E-02 9.3862530019E-02 8.1984081092E-02 + 8.6006067081E-02 -3.7693909035E-01 -3.8696507392E-01 + 4.3777592572E-02 3.3915141053E-01 -1.4350135703E-01 + -8.5453224587E-02 1.0805168032E-01 2.1751146366E-02 + -1.1257470809E-01 1.4017283922E-01 4.0817317494E-02 + 1.0030897290E-01 -1.1718912791E-01 3.7561309111E-02 + 2.6428992956E-01 2.1534217728E-01 -8.4385088673E-02 + -4.0962648857E-02 7.1397254862E-02 -5.9587421889E-02 + 2.5540254602E-02 -1.6405179298E-01 5.7144834657E-02 + 2.4545053861E-01 2.4571340632E-01 5.8296545858E-02 + 5.7952560978E-02 1.8717718738E-01 9.0848129696E-02 + 7.0018737488E-02 -8.8916849449E-02 -6.8002377248E-02 + -1.7625021651E-01 1.8805220854E-01 -1.8856917440E-01 + 6.5267001516E-02 -2.5369830115E-02 3.9056326167E-02 + 1.4637153071E-01 -6.6114105713E-02 1.1335489214E-01 + 2.4148583425E-03 1.1398171279E-01 7.4172106522E-02 + -1.3198503658E-01 -3.8010246987E-02 7.5635327894E-02 + -7.7988148190E-02 1.2803392589E-01 1.5541893417E-01 + -1.8820151709E-01 3.3933372281E-02 -1.7536636560E-02 + 3.1944832102E-03 -1.1411176681E-02 2.8626785919E-02 + 4.1524830209E-01 1.7693841186E-01 1.2447007652E-01 + -1.8449923221E-01 -1.7306517656E-02 1.4999669431E-01 + 1.9393250242E-01 2.3220264754E-01 1.4244454350E-01 + 1.0323779149E-01 1.4780486730E-01 4.0003991177E-01 + -2.9570801420E-02 -7.8573494393E-02 -1.0226672471E-01 + -3.6569423693E-02 5.4588624046E-02 7.7906997969E-02 + -5.2234661578E-02 -3.5434849157E-02 3.7700874319E-03 + -3.0744961764E-02 -4.2473285490E-02 -4.4832798114E-02 + 1.0641631716E-01 -5.7780689273E-02 -2.8344016304E-03 + -5.1106028053E-02 -4.1014952832E-02 -1.1108092927E-01 + -2.4680040227E-01 1.3012350287E-01 -8.1708626380E-03 + 2.5656428920E-01 -1.5894018244E-01 8.5962925745E-03 + 1.3640026600E-01 -1.9539689826E-01 1.1074662812E-01 + -8.9323344826E-02 -2.4397612576E-01 -4.2332380256E-02 + -2.2395738937E-02 -3.2867006517E-02 -2.8282647183E-02 + 3.7134686471E-02 -3.3719813167E-02 4.8238898027E-02 + -9.7110837540E-03 -3.0998407103E-01 1.9738827796E-01 + -3.0681867805E-02 3.0458249973E-02 6.5834166056E-02 + -2.1474001171E-01 -1.8737721982E-02 5.8115609026E-02 + 9.7543726762E-02 3.0081249947E-02 6.0957061505E-02 + 2.0772330156E-01 1.3778016849E-01 5.3875496978E-02 + -5.2702933441E-02 1.1553239571E-01 7.1183033956E-02 + -1.1483831253E-01 2.9658583529E-02 -1.1898429363E-02 + -1.6650489713E-01 -1.9107488465E-01 -4.0788540415E-01 + -1.4237449394E-01 5.9011026813E-02 -1.5722124712E-01 + 1.6557456413E-01 1.3253406509E-01 -2.5770662674E-01 + 4.4060482006E-02 -3.0431360375E-02 -3.2012801153E-02 + 8.8094051508E-02 7.7464888521E-02 8.5254845642E-02 + -3.1561526279E-01 2.2868757370E-01 3.4393378234E-02 + 3.8969381666E-02 -6.6116128134E-02 1.0556251805E-01 + -6.1839773212E-02 -1.0461482279E-01 -9.2073872949E-04 + 2.4194219439E-02 -5.7686994563E-02 1.4502532935E-01 + -5.2788340686E-01 -1.8331099403E-01 2.8368233050E-01 + -4.2646342489E-02 -6.1721649777E-02 1.7422500529E-01 + -8.1968246344E-02 1.9375924332E-01 -1.0950319913E-01 + 1.9100584592E-01 -1.8933977745E-01 -1.2895121386E-01 + -2.7560168594E-01 -1.8543050947E-01 3.3943689329E-02 + 2.2383046321E-02 -1.4804571852E-01 -1.0680115740E-01 + -1.0514369164E-01 4.4946374212E-01 4.6536372303E-01 + 7.2105867918E-03 -4.8198162708E-02 -3.5963642515E-02 + -1.5643074087E-01 -3.0634793900E-01 -3.7306208720E-03 + 5.1385429679E-03 -8.9112715023E-02 -5.3078904320E-02 + -6.4436465480E-02 9.4308376484E-02 1.2603688468E-01 + 5.0558511468E-02 1.3536703038E-02 -1.4491239998E-02 + -3.7238542118E-01 -8.7957183095E-02 -4.9145097585E-01 + 1.2654917483E-01 6.6895530854E-02 -1.5152618386E-01 + 2.7326945093E-02 -4.3108257957E-02 -5.0604997923E-03 + 2.0218859158E-01 -2.2705360560E-01 -1.6644021915E-01 + -1.9968520671E-01 -2.3501791276E-01 -4.1353065961E-01 + -1.2804126490E-01 -2.1270514161E-03 7.7355509617E-02 + 1.4226640450E-02 -4.2228913328E-02 -1.7389655453E-01 + 1.0304171887E+00 3.6372002999E-01 -1.4863323999E-01 + 4.5368568489E-01 3.3666201093E-02 1.3109634648E-01 + 2.7537917196E-02 -2.6505862623E-01 3.1255408647E-01 + -3.3518817628E-01 -8.8043755965E-02 1.7672490762E-01 + 1.3028719358E-01 -7.5227533176E-02 4.4019622470E-02 + -5.9245108969E-03 -8.7151344875E-02 -5.6949593112E-02 + -1.4172164927E-01 1.0335364093E-01 -2.3399817258E-01 + 1.4983425866E-02 1.4153263949E-01 -2.5497013980E-02 + -5.7994851745E-02 9.4722415847E-02 6.8312262006E-02 + -8.8310900291E-02 -3.4080814977E-02 -2.3628574023E-01 +:STRIO: + -2.5630588154E+02 1.5882794348E+01 2.4366586301E+00 + 1.5882794348E+01 -1.4404697171E+02 2.9767289058E+01 + 2.4366586301E+00 2.9767289058E+01 -2.4593001000E+02 +:STRESS: + -2.3771135294E+02 -6.8196492009E+00 -5.4512185234E+00 + -6.8196492009E+00 -2.6806868524E+02 -2.4842603652E+01 + -5.4512185234E+00 -2.4842603652E+01 -2.4131669192E+02 +:PRESIO: 2.1542762108E+02 +:PRES: 2.4903224337E+02 +:PRESIG: 2.1812046635E+02 +:MIND: +H - H: 9.0202755940E-01 +O - O: 2.5150658861E+00 +H - O: 1.1676877520E+00 +:MDSTEP: 64 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50226.7256825718 +:TEN: -2.4699659073E+01 +:KEN: 2.3564233435E-01 +:KENIG: 2.3858786353E-01 +:FEN: -2.4935301407E+01 +:UEN: -2.4700001311E+01 +:TSEN: -2.3530009603E-01 +:TENX: -2.4694837414E+01 +:R: + 1.1233279518E+01 2.1209577543E+00 9.9644306262E-01 + 4.0233443643E+00 2.9464250178E+00 1.1668921972E+01 + 1.0779184074E+01 7.4099826926E-01 8.6786464294E+00 + 9.8570888576E+00 4.5698416665E+00 8.5675583828E+00 + 4.9495594724E+00 6.9320327966E+00 1.0742945280E+01 + 5.6547976267E+00 5.3599566838E+00 1.0671142246E+01 + 9.2738527461E+00 6.7446542763E+00 1.0746909053E+01 + 4.9128673170E+00 9.3643631625E+00 1.1305736907E+01 + 1.0393314971E+01 9.4400916742E+00 9.7033452599E+00 + 9.3688779868E+00 8.0678081340E-01 1.1859832656E+01 + 3.6612443963E+00 1.3125223942E+00 1.0717899798E+00 + 8.8270585901E+00 1.3771757704E+00 2.1156603711E+00 + 3.3143596136E+00 4.9393078936E+00 4.0730752708E+00 + 7.2205440465E+00 5.4448870436E+00 2.7269898003E+00 + 4.4458505575E+00 8.4031064601E+00 2.2175600095E-01 + 1.1696633461E+01 6.0004511992E+00 1.3068397499E+00 + 1.6696392048E+00 9.6375031667E-02 2.5732507720E+00 + 6.8104752342E+00 8.8123735157E+00 8.6016566794E-01 + 1.9265433260E+00 1.0911622778E+01 6.6170545056E+00 + 6.3610314106E+00 2.1931532116E+00 4.6501461848E+00 + 5.2165225171E+00 3.0685319387E-01 5.5281017320E+00 + 2.7954729982E+00 4.1513726186E+00 5.1944839627E+00 + 3.8400012920E+00 5.6402611104E+00 4.6519201988E+00 + 8.4268486796E+00 5.0843129856E+00 6.5358314094E+00 + 1.1286996649E+01 9.6526478755E+00 7.1733127633E+00 + 3.7877869526E+00 8.3174259891E+00 6.2602040586E+00 + 6.0804870522E+00 9.4124628011E+00 6.2387942384E+00 + 2.3667579348E+00 9.4194222506E+00 2.4638858074E+00 + 9.1450676418E-01 1.0079637423E+01 4.9589533916E-01 + 1.1227850990E+01 1.0361258074E+01 8.6337468964E+00 + 1.8414729661E+00 3.6215002652E+00 9.1088116301E+00 + 2.6248772536E+00 3.2790650634E+00 9.1242155571E+00 + 8.2328130787E+00 2.7785076821E+00 9.7157500499E+00 + 8.8052331382E+00 5.6051858463E+00 1.0522907516E+01 + 1.6573527219E+00 8.5337188312E+00 9.2346422044E+00 + 9.2873160260E+00 6.5626267160E+00 8.6246429923E+00 + 7.3889336640E-01 1.1150466989E+01 1.8279347627E+00 + 7.0208466834E+00 6.7046989199E-01 1.8607068261E+00 + 6.3324391395E+00 1.1778885239E+01 7.4926194288E-01 + 9.9500787978E+00 1.4794942527E+00 3.1999761064E+00 + 2.7015862448E+00 6.4680539725E-01 2.6692972061E+00 + 7.9456069579E+00 2.7485998131E+00 1.8854850621E+00 + 2.5202754346E-01 6.0818478344E+00 3.6375343247E+00 + 6.7264165247E+00 7.5162177563E+00 3.0738312460E+00 + 1.0748378570E+01 5.6641871424E+00 5.8510511368E+00 + 1.0084912959E+01 5.0247598244E-01 6.4082903211E+00 + 3.3593012714E+00 1.0356190700E+01 6.2549589235E+00 + 8.4920626286E+00 9.3186546708E+00 9.3907530353E+00 + 3.7129037245E+00 1.6737544575E+00 7.8033480627E+00 + 3.1693921394E+00 2.9341030407E+00 6.2158940699E+00 + 9.8037216352E+00 3.1181428083E+00 7.1305612691E+00 + 1.1746638543E+01 5.2038357965E+00 6.7473950428E+00 + 6.6929060267E+00 7.7833113821E+00 4.8668287728E+00 + 6.3682529454E+00 7.1666661961E+00 6.2341209931E+00 + 2.6464706531E-01 3.4089521640E-01 6.0002077664E-01 + 3.7155614109E+00 1.1881994080E+01 2.5270321069E-01 + 8.0819352787E+00 1.1633194798E+01 1.1595978861E+01 + 1.1483225988E+01 4.4292169460E+00 3.5068098301E-01 + 3.7599082956E+00 3.8165466946E+00 7.3090484686E-01 + 7.3237694204E+00 4.1630538880E+00 1.8206292129E-01 + 2.8427652466E-01 8.3664603352E+00 6.4395104803E-01 + 2.7219334592E+00 7.8320463562E+00 6.1232745125E-01 + 8.0296177975E+00 7.4429438347E+00 1.1938492833E+01 + 1.1996962387E+01 1.1628179047E+01 5.1020670507E+00 + 4.4466555556E+00 1.1954998636E+01 4.7040178604E+00 + 7.4308262600E+00 1.5395720364E-01 4.9598641478E+00 + 1.1704983495E+01 3.8731868455E+00 4.5874505655E+00 + 3.7963583424E+00 3.6386982954E+00 3.3161585517E+00 + 8.2090836697E+00 4.6488545003E+00 5.0768788596E+00 + 4.7332054705E-01 8.0951997402E+00 4.8000089914E+00 + 4.1217788236E+00 8.8393564217E+00 4.1784546528E+00 + 7.6761707563E+00 8.1856953742E+00 4.4222615984E+00 + 1.1994797174E+01 1.1810233889E+01 9.7378421963E+00 + 4.9269866262E+00 5.5620188703E-01 7.5341524646E+00 + 9.0511074982E+00 2.2818373514E-01 7.7887588435E+00 + 1.1830070944E+01 3.5730396933E+00 8.4803142170E+00 + 3.8962826889E+00 4.4145129424E+00 8.0314172563E+00 + 7.4421966622E+00 4.0917183961E+00 8.9644887429E+00 + 4.8445595140E-01 6.8691591167E+00 8.4050925666E+00 + 4.4420967859E+00 7.7952305257E+00 8.3686039736E+00 + 7.8400885800E+00 8.1103559344E+00 8.3261134496E+00 +:V: + -4.5653793128E-03 -2.7157192580E-03 8.4092218650E-03 + 1.4868577697E-03 4.2211538855E-03 -7.8090091131E-03 + 9.2071612162E-03 6.5594310505E-03 -1.0861391531E-02 + -1.4212874266E-02 2.6966501239E-03 -6.2415590428E-03 + 1.1110730546E-03 9.2716574124E-03 -7.4026430964E-04 + -8.9409617603E-03 -3.7336036046E-03 -1.4913231929E-03 + 5.7249352285E-03 -1.0073280526E-02 -9.0922000490E-03 + 5.1485835440E-03 -6.6236812998E-04 -3.4196737288E-03 + 1.1105330945E-02 4.0103717968E-03 -9.8770396092E-03 + -8.7419233615E-03 6.2583655021E-04 -1.0581019609E-02 + -1.9791162519E-04 2.0412092050E-03 -6.5663507127E-03 + 5.7016543120E-03 2.3993206549E-03 -1.0449068206E-02 + 1.2193295818E-02 1.5455515124E-03 4.6597851683E-04 + 1.2980497610E-02 -3.8833185133E-03 4.6576576705E-04 + -1.0257407349E-02 1.3524145678E-02 -1.3927426437E-02 + -1.7379288810E-03 -1.2251334555E-02 -8.4822112755E-03 + -9.1816651978E-03 1.0465744605E-02 -1.0365665858E-03 + -6.8630747705E-03 -9.8252151958E-04 -6.0261181307E-03 + 7.4897343938E-03 -9.6777021195E-03 -4.7672656399E-03 + 8.4832370536E-03 1.0324099929E-03 -9.2203374896E-03 + -1.4017727273E-02 7.9816656349E-04 -7.9493713596E-03 + 1.0432421528E-02 -4.4409389073E-03 -6.5094481852E-03 + 1.3094963288E-04 2.7951579256E-03 -8.4006297850E-03 + 4.9256214899E-03 1.2402050611E-03 6.3093764172E-03 + -2.1371485791E-03 -5.6215551194E-04 -2.8649167527E-04 + -3.6144932543E-03 -1.4366973490E-03 8.1240489359E-03 + -7.8306951335E-03 1.4751232123E-03 -3.8205909322E-03 + 1.1805583995E-02 -3.3687256349E-03 1.5937396690E-02 + -1.2699392561E-02 -2.6106855348E-03 1.6112072604E-03 + 1.2787802136E-02 -1.0228939192E-02 -1.6390006127E-02 + 8.9297675038E-03 1.8487311282E-03 -1.3236455441E-02 + -4.0781655097E-03 -6.9540991587E-04 -4.8457610066E-03 + 2.5983184681E-03 -4.7100946435E-03 -2.8823501427E-03 + -1.2488085268E-02 -5.7604091808E-03 -1.0065354127E-03 + -8.3743135993E-03 6.6301069536E-03 -1.0181060211E-02 + 6.0874134556E-03 -5.9853152656E-04 -1.1862422903E-02 + 2.1900273015E-03 -2.4112036517E-03 -3.7850832361E-03 + 1.2972072806E-02 8.0869584030E-03 -6.4936376283E-03 + -9.1996962781E-03 3.4623404955E-03 -8.1897448237E-03 + -6.0117721533E-03 -3.9207915568E-03 1.1616369517E-03 + -5.7358448593E-03 -1.3537937527E-02 -3.2514686260E-03 + -8.7185585611E-04 4.8741041578E-03 -4.5724008432E-03 + -9.1655890988E-04 -8.6238396107E-04 1.0056123919E-03 + 1.0063064035E-02 -6.5897856304E-04 -8.5889730887E-03 + 1.1989833062E-02 -2.0150182561E-03 1.0246657080E-02 + -2.8602549962E-03 9.7718283309E-03 -4.7722215483E-03 + -5.9618597147E-03 -4.0306456128E-03 -4.4109583340E-03 + 2.4560960589E-03 -6.9838997743E-03 9.8046089209E-03 + 7.4469333591E-03 -9.4604675655E-03 8.1409812642E-03 + -1.1988580227E-03 1.6025317675E-03 -1.0018317527E-02 + 6.1174035301E-03 9.7464069526E-04 1.4222645515E-03 + -3.2932802532E-03 -7.8376566343E-03 -4.2502387415E-03 + 4.2175235662E-03 -5.9451787360E-04 -2.2624047256E-03 + -6.1529142322E-03 -1.7385497869E-04 -2.4746972066E-03 + 1.1658102183E-03 1.3214461160E-03 1.3174935928E-03 + -4.0692147605E-04 -1.4877478189E-03 -1.2168597906E-04 + -6.7014203546E-04 -1.1605404567E-03 -1.4511070021E-03 + -2.3216506244E-03 2.9880998829E-03 1.5525644786E-03 + -1.1958168249E-03 5.3539370942E-04 2.7261213394E-03 + -2.3643145826E-03 2.3558223861E-04 2.9339503302E-04 + 3.6909494474E-04 3.3704197818E-04 1.2695010675E-03 + -4.7317718654E-03 -1.1547746710E-03 1.8384175414E-03 + -2.1052275613E-03 -2.2207558502E-03 9.2420473485E-04 + 1.4063579089E-04 -1.2092439444E-03 3.3143171027E-03 + 8.7083793017E-04 1.0628953984E-04 1.5250795919E-03 + -1.8413712730E-03 1.1868602417E-04 2.4871671609E-03 + -1.1808990256E-03 -9.7349419347E-04 1.3751961461E-03 + -1.3341924706E-04 -4.6790541557E-04 -2.9164364213E-03 + 2.4629203786E-04 1.4766499308E-03 1.8980097484E-03 + 1.5788231290E-03 4.8124281360E-04 2.8630851039E-03 + -2.1858971228E-04 3.6013498245E-03 -1.8064208288E-03 + 5.3097184404E-04 1.3004747481E-03 1.9042162063E-04 + 1.4529988045E-03 -8.8719321190E-04 5.9044059106E-03 + 3.1778284310E-03 2.3263768704E-03 -1.4106468290E-03 + 3.9520606099E-03 1.1819288302E-03 -1.0128693630E-03 + 1.1031525573E-04 -2.6326979545E-03 2.4037492585E-04 + 1.2446822478E-04 2.4904817500E-03 -6.3863324917E-04 + -2.3474429264E-03 7.9572395708E-04 2.1457880854E-03 + 1.8375047200E-03 -3.2332511625E-03 1.1313384196E-03 + 1.4208523583E-03 -5.1390383875E-04 7.3793121528E-04 + -4.3701920376E-04 2.8617367804E-04 5.3903484486E-04 +:F: + -8.1195909590E-02 9.9350347563E-02 8.5283770548E-02 + 8.5486200277E-02 -3.5278217959E-01 -3.8293011228E-01 + 6.4028384731E-02 3.2825331187E-01 -1.4712232267E-01 + -6.0769573300E-02 9.9888918101E-02 1.4519790572E-02 + -1.0403914920E-01 1.1592189575E-01 4.3650857271E-02 + 8.8057158248E-02 -1.1545326109E-01 3.5829653344E-02 + 2.5085831036E-01 2.2583688063E-01 -6.7336152763E-02 + -2.3907330087E-02 8.9260486618E-02 -7.0969157729E-02 + 1.9362631012E-02 -1.6271278250E-01 6.2686661910E-02 + 2.5367409507E-01 2.6377512069E-01 5.2523854663E-02 + 5.0145262139E-02 1.9081300530E-01 9.6973665250E-02 + 8.3135740845E-02 -7.9258535038E-02 -7.6477893344E-02 + -1.6324692156E-01 1.8558558159E-01 -1.8492719258E-01 + 6.2523558343E-02 -2.5588887603E-02 3.6798710979E-02 + 1.0994597107E-01 -7.0798465950E-02 1.1803876610E-01 + 1.1935694801E-02 1.4196586174E-01 1.0810615615E-01 + -1.5165910020E-01 -9.4857237183E-03 8.0463630611E-02 + -7.3793856920E-02 1.2231925738E-01 1.5342517017E-01 + -2.0866003953E-01 4.1849625213E-02 -1.2268052679E-02 + 2.3297915201E-03 -5.3436944156E-03 2.6639673039E-02 + 4.3079817266E-01 1.9266040272E-01 1.4052311801E-01 + -1.9382176481E-01 -1.7343464939E-02 1.5958012359E-01 + 1.9079923843E-01 2.5105452605E-01 1.4475976681E-01 + 1.0625065440E-01 1.4316466351E-01 3.9081118066E-01 + -3.1619105053E-02 -9.2508013432E-02 -1.2617324722E-01 + -3.3224683313E-02 5.9171676612E-02 6.2646557721E-02 + -5.4752329882E-02 -4.1353966233E-02 -3.2624225188E-03 + -3.9788368561E-02 -4.3378171797E-02 -4.4857616499E-02 + 1.0185457623E-01 -5.2724127119E-02 -1.5377862696E-03 + -2.0735532390E-02 -1.0046472716E-03 -8.0379028418E-02 + -2.5243561139E-01 1.3855692843E-01 -1.6967982363E-02 + 2.5668940726E-01 -1.6640124940E-01 1.7625020902E-02 + 1.3828185220E-01 -1.9032512929E-01 1.0196932604E-01 + -9.1198733558E-02 -2.3184308895E-01 -4.2315175876E-02 + -2.8467222414E-02 -2.5334824781E-02 -3.0326955174E-02 + 2.9017232490E-02 -3.5055750011E-02 3.6479896304E-02 + 1.3677847039E-03 -3.1972890267E-01 2.0280958736E-01 + -4.3714122710E-02 1.6156690269E-02 5.7199713513E-02 + -2.1791780739E-01 -7.2087385424E-03 7.2924599006E-02 + 9.3757742004E-02 2.5468183402E-02 6.6423656904E-02 + 2.2558912891E-01 1.2448188232E-01 4.2429259517E-02 + -4.8408147553E-02 1.0994540851E-01 8.3243259697E-02 + -1.1719064921E-01 3.0810254712E-02 -8.8046547424E-03 + -1.5031329406E-01 -1.8973654158E-01 -4.0400105380E-01 + -1.6566463196E-01 7.5399936090E-02 -1.6849345796E-01 + 1.5557585415E-01 1.3425496795E-01 -2.6294018187E-01 + 6.8262174452E-02 -3.7388064541E-02 -4.1626520027E-02 + 9.9382100192E-02 6.2146628779E-02 9.2046155022E-02 + -3.3789442986E-01 2.5192337442E-01 3.7700981873E-02 + 4.3617620057E-02 -7.6520789863E-02 1.2050804721E-01 + -5.8789044934E-02 -1.1060750626E-01 -8.2178493725E-03 + 3.7985088272E-02 -7.0644582154E-02 1.6570344506E-01 + -5.2899812949E-01 -1.9072849031E-01 2.8438725830E-01 + -4.6434576587E-02 -5.3724659146E-02 1.7030460985E-01 + -8.2242638729E-02 2.0410294545E-01 -1.2067260501E-01 + 1.9333925045E-01 -1.9764806651E-01 -1.3492133967E-01 + -2.8429789593E-01 -2.0246319002E-01 3.7299063864E-02 + 1.5336656273E-02 -1.8903408747E-01 -1.3608849026E-01 + -1.0216269135E-01 4.3295402922E-01 4.6095091268E-01 + 1.2883131735E-03 -4.2161968556E-02 -4.0217975328E-02 + -1.5727663266E-01 -3.2240553402E-01 -4.1549270112E-03 + 1.6690644822E-02 -8.5668424707E-02 -4.4688567082E-02 + -3.9291729633E-02 8.8714380490E-02 1.1286276957E-01 + 4.8653178605E-02 1.4818460548E-02 -1.2232737347E-02 + -3.7985556853E-01 -1.0315061180E-01 -5.1171127129E-01 + 1.1550392093E-01 6.8039384262E-02 -1.4598723109E-01 + 2.6544519747E-02 -4.0214182845E-02 -8.2918329859E-03 + 1.9817483124E-01 -2.3882567622E-01 -1.8720753521E-01 + -2.0177890469E-01 -2.3144065204E-01 -4.0035668527E-01 + -1.2698115629E-01 -9.9380295772E-03 6.5869956323E-02 + 1.8886831407E-02 -4.9068627540E-02 -1.5611757968E-01 + 1.0269413076E+00 3.6921507245E-01 -1.3953213190E-01 + 4.0919684503E-01 1.7232117372E-02 1.1691112058E-01 + 5.6135419063E-02 -2.7845936301E-01 2.9706766646E-01 + -3.3022893710E-01 -9.0719554048E-02 1.8458610356E-01 + 1.2362269828E-01 -5.6036473643E-02 5.1382960915E-02 + -6.2190289429E-03 -9.4239153717E-02 -5.4219856527E-02 + -1.5282785045E-01 9.3600346338E-02 -2.2490361971E-01 + 1.3788743039E-02 1.3222032116E-01 -2.6603174371E-02 + -5.0942507753E-02 9.4360612945E-02 6.9969604144E-02 + -8.2068976936E-02 -2.8815652552E-02 -2.3207370614E-01 +:STRIO: + -2.5597264634E+02 1.6000361912E+01 3.8630075611E+00 + 1.6000361912E+01 -1.4530916971E+02 3.0349551741E+01 + 3.8630075611E+00 3.0349551741E+01 -2.4857460228E+02 +:STRESS: + -2.3249827214E+02 -7.4971877377E+00 -5.0760003084E+00 + -7.4971877377E+00 -2.6681048680E+02 -2.6030329576E+01 + -5.0760003084E+00 -2.6030329576E+01 -2.3733361846E+02 +:PRESIO: 2.1661880611E+02 +:PRES: 2.4554745913E+02 +:PRESIG: 2.1932654119E+02 +:MIND: +H - H: 8.5511486136E-01 +O - O: 2.4957503247E+00 +H - O: 1.1516780705E+00 +:MDSTEP: 65 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50373.6554502918 +:TEN: -2.4697831905E+01 +:KEN: 2.3633166603E-01 +:KENIG: 2.3928581186E-01 +:FEN: -2.4934163571E+01 +:UEN: -2.4698863475E+01 +:TSEN: -2.3530009603E-01 +:TENX: -2.4694971639E+01 +:R: + 1.1214168988E+01 2.1099335035E+00 1.0314941879E+00 + 4.0297057260E+00 2.9630987763E+00 1.1635665686E+01 + 1.0817492843E+01 7.6894832656E-01 8.6332881788E+00 + 9.7980411363E+00 4.5812506225E+00 8.5417235890E+00 + 4.9539222385E+00 6.9707296596E+00 1.0739978801E+01 + 5.6179461262E+00 5.3442137730E+00 1.0665044746E+01 + 9.2981640352E+00 6.7034304880E+00 1.0709069049E+01 + 4.9341503456E+00 9.3618256881E+00 1.1291398639E+01 + 1.0439386879E+01 9.4563342264E+00 9.6625550666E+00 + 9.3332368963E+00 8.0998858658E-01 1.1816101112E+01 + 3.6605408528E+00 1.3214264583E+00 1.0448009788E+00 + 8.8508830078E+00 1.3869354491E+00 2.0721754523E+00 + 3.3645156384E+00 4.9461455017E+00 4.0745761257E+00 + 7.2744881768E+00 5.4287327921E+00 2.7290058506E+00 + 4.4035939010E+00 8.4589934657E+00 1.6430752333E-01 + 1.1689458271E+01 5.9500050961E+00 1.2719362386E+00 + 1.6312321410E+00 1.3972898271E-01 2.5691419302E+00 + 6.7818589698E+00 8.8085860884E+00 8.3554709305E-01 + 1.9570994019E+00 1.0871610254E+01 6.5972676766E+00 + 6.3961962180E+00 2.1974196713E+00 4.6119938395E+00 + 5.1594277430E+00 3.1060967838E-01 5.4954820660E+00 + 2.8382597888E+00 4.1329264609E+00 5.1678765177E+00 + 3.8409881162E+00 5.6524301839E+00 4.6174401209E+00 + 8.4475105745E+00 5.0897863268E+00 6.5628907036E+00 + 1.1278065488E+01 9.6501026650E+00 7.1718317039E+00 + 3.7727290940E+00 8.3116092187E+00 6.2940205751E+00 + 6.0479047358E+00 9.4184803019E+00 6.2229519316E+00 + 2.4155944155E+00 9.4053593608E+00 2.5298350835E+00 + 8.6211029164E-01 1.0068694532E+01 5.0256952400E-01 + 1.1280802690E+01 1.0318861163E+01 8.5656302540E+00 + 1.8778954729E+00 3.6294849617E+00 9.0539126969E+00 + 2.6085724604E+00 3.2757955806E+00 9.1041729760E+00 + 8.2439038534E+00 2.7585433664E+00 9.7040412812E+00 + 8.7532631035E+00 5.5807717917E+00 1.0518637367E+01 + 1.6225785195E+00 8.5611388172E+00 9.1923754824E+00 + 9.3126132868E+00 6.5600644653E+00 8.5755632380E+00 + 7.4797327528E-01 1.1139729399E+01 1.8127192623E+00 + 7.0745086234E+00 7.0402447682E-01 1.8339266139E+00 + 6.2938031244E+00 1.1793218379E+01 7.1548869314E-01 + 9.9253808022E+00 1.4633035291E+00 3.2049451982E+00 + 2.6783386933E+00 5.9098618102E-01 2.6559200171E+00 + 7.9418808165E+00 2.7690567905E+00 1.8667281712E+00 + 2.4795603268E-01 6.0783453345E+00 3.6416816642E+00 + 6.7677737547E+00 7.5130449518E+00 3.0372932998E+00 + 1.0797685701E+01 5.6560112515E+00 5.8931269661E+00 + 1.0073420537E+01 5.4328851074E-01 6.3878995012E+00 + 3.3347507994E+00 1.0339398377E+01 6.2365805025E+00 + 8.5024734113E+00 9.2898540461E+00 9.4316031821E+00 + 3.7429816094E+00 1.6351312340E+00 7.8371766945E+00 + 3.1645249083E+00 2.9405667430E+00 6.1746529221E+00 + 9.8289388189E+00 3.1219248326E+00 7.1364368192E+00 + 1.1733077718E+01 5.1711876376E+00 6.7301653057E+00 + 6.7091545883E+00 7.7804034308E+00 4.8581139985E+00 + 6.3426436723E+00 7.1658205951E+00 6.2242608247E+00 + 2.6945475186E-01 3.4643184797E-01 6.0544586562E-01 + 3.7139315452E+00 1.1875770091E+01 2.5215934170E-01 + 8.0790745261E+00 1.1628325532E+01 1.1589975573E+01 + 1.1473608234E+01 4.4415459523E+00 3.5707582320E-01 + 3.7549222127E+00 3.8188925302E+00 7.4233851360E-01 + 7.3139707265E+00 4.1640179218E+00 1.8326713396E-01 + 2.8576018220E-01 8.3677627632E+00 6.4921136888E-01 + 2.7023271816E+00 7.8272352084E+00 6.1993381067E-01 + 8.0208810181E+00 7.4337657466E+00 1.1942356335E+01 + 1.1997559518E+01 1.1623171591E+01 5.1157998915E+00 + 4.4501535061E+00 1.1955408937E+01 4.7101887279E+00 + 7.4232284079E+00 1.5446904231E-01 4.9701296155E+00 + 1.1700096952E+01 3.8691403460E+00 4.5931477350E+00 + 3.7958634431E+00 3.6366890506E+00 3.3040163188E+00 + 8.2100453223E+00 4.6549067684E+00 5.0846279904E+00 + 4.7982688660E-01 8.0971913737E+00 4.8118945533E+00 + 4.1208783968E+00 8.8542680970E+00 4.1709220688E+00 + 7.6786723068E+00 8.1911934672E+00 4.4230099307E+00 + 3.4189891378E-04 1.1806561902E+01 9.7623476859E+00 + 4.9401738121E+00 5.6576213274E-01 7.5283929801E+00 + 9.0673903380E+00 2.3305574264E-01 7.7846150185E+00 + 1.1830564376E+01 3.5621118687E+00 8.4813255236E+00 + 3.8967967341E+00 4.4248073101E+00 8.0287545083E+00 + 7.4324227371E+00 4.0950437565E+00 8.9733162175E+00 + 4.9207566175E-01 6.8557974165E+00 8.4097736850E+00 + 4.4479706840E+00 7.7931282626E+00 8.3716828840E+00 + 7.8382532759E+00 8.1115335586E+00 8.3282795193E+00 +:V: + -4.6748151283E-03 -2.6115281858E-03 8.5401615157E-03 + 1.5879876562E-03 3.8541638386E-03 -8.2668518975E-03 + 9.3244386846E-03 6.9469253344E-03 -1.1069569783E-02 + -1.4322445437E-02 2.8155185657E-03 -6.2528178657E-03 + 1.0026115654E-03 9.4238198409E-03 -6.9221368297E-04 + -8.8832369237E-03 -3.8764771951E-03 -1.4578168638E-03 + 6.0222737579E-03 -9.8539685259E-03 -9.1946097187E-03 + 5.1524260009E-03 -5.5508532916E-04 -3.5187253420E-03 + 1.1166071400E-02 3.8432187491E-03 -9.8408009962E-03 + -8.4864835070E-03 9.3556450427E-04 -1.0566880269E-02 + -1.4663084847E-04 2.2658040535E-03 -6.4794844878E-03 + 5.8252403337E-03 2.3248341282E-03 -1.0579810085E-02 + 1.2064993618E-02 1.7588515676E-03 2.6239177497E-04 + 1.3099846207E-02 -3.9271655733E-03 5.0799124234E-04 + -1.0196651173E-02 1.3494353036E-02 -1.3846590003E-02 + -1.7250175847E-03 -1.2120589708E-02 -8.3730833158E-03 + -9.3980784172E-03 1.0514175019E-02 -9.4680988951E-04 + -6.9701530778E-03 -8.5199704604E-04 -5.8776484974E-03 + 7.2723347000E-03 -9.6638418376E-03 -4.7960435129E-03 + 8.5184859960E-03 1.0338319267E-03 -9.2273962683E-03 + -1.3581708871E-02 1.0273604383E-03 -7.8131724500E-03 + 1.0250159056E-02 -4.4770931031E-03 -6.3499125431E-03 + 3.4310118211E-04 3.0985903884E-03 -8.2695769635E-03 + 5.0657608952E-03 1.4039048703E-03 6.7675677458E-03 + -2.1830898483E-03 -6.7661057586E-04 -4.4478327944E-04 + -3.6637882799E-03 -1.3731460551E-03 8.2181892772E-03 + -7.9237290073E-03 1.4308044166E-03 -3.8428026512E-03 + 1.1800377326E-02 -3.4317109172E-03 1.5948037647E-02 + -1.2638493505E-02 -2.6761763786E-03 1.6149773940E-03 + 1.2830576558E-02 -1.0247682615E-02 -1.6524205052E-02 + 8.6782504866E-03 2.0163628252E-03 -1.3312080445E-02 + -3.8068058929E-03 -8.9008582501E-04 -4.8381964869E-03 + 2.7652593713E-03 -4.9398610235E-03 -2.7834679683E-03 + -1.2638295905E-02 -6.0349849283E-03 -1.0567516058E-03 + -8.4418237237E-03 6.6315373422E-03 -1.0256210126E-02 + 6.1388853034E-03 -6.4037247961E-04 -1.1874577327E-02 + 2.2063813711E-03 -2.7853289327E-03 -3.5682151988E-03 + 1.2964679489E-02 8.1286157040E-03 -6.4585833138E-03 + -9.4803013297E-03 3.4740018887E-03 -8.1318169879E-03 + -5.9321461231E-03 -3.9098978275E-03 1.2436874303E-03 + -5.4945603895E-03 -1.3459311941E-02 -3.2224848476E-03 + -9.2691592614E-04 5.0132270711E-03 -4.4892326819E-03 + -1.0532256611E-03 -8.3023917472E-04 1.0019188422E-03 + 9.9423704002E-03 -8.7378214983E-04 -9.0738049044E-03 + 1.1837377025E-02 -1.9277792790E-03 1.0091289453E-02 + -2.7017938131E-03 9.9608012472E-03 -5.0887048407E-03 + -5.8945932005E-03 -4.0920445862E-03 -4.4806640308E-03 + 2.5839212090E-03 -6.9495134427E-03 9.9496755532E-03 + 7.0838911672E-03 -9.2035699301E-03 8.2194798072E-03 + -1.1526499296E-03 1.5174792838E-03 -9.9141714491E-03 + 6.0764145176E-03 8.5035106721E-04 1.4145553939E-03 + -3.2564728842E-03 -7.9555322073E-03 -4.0695820106E-03 + 3.6376014432E-03 -8.1605356938E-04 -1.9508750488E-03 + -6.2309019125E-03 -2.3021964257E-04 -2.2951503869E-03 + 1.1586618386E-03 1.3561508970E-03 1.3047020221E-03 + -3.8099649179E-04 -1.5221567916E-03 -1.4175811918E-04 + -7.1365080243E-04 -1.1949103764E-03 -1.4510633608E-03 + -2.3290889987E-03 2.9697040337E-03 1.5370804305E-03 + -1.2146601966E-03 5.9765869751E-04 2.8015007732E-03 + -2.3737551918E-03 2.3091778423E-04 2.8853512971E-04 + 3.4822213594E-04 2.9144332275E-04 1.2737721232E-03 + -4.7468223109E-03 -1.1710403548E-03 1.8396373972E-03 + -2.1173765825E-03 -2.2170833167E-03 9.4294279343E-04 + 1.4795444402E-04 -1.2116824060E-03 3.3255453613E-03 + 8.2015067560E-04 9.0961460579E-05 1.4572273285E-03 + -1.8328914004E-03 1.2889898453E-04 2.4764137083E-03 + -1.1816901097E-03 -9.8275451597E-04 1.3790606689E-03 + -1.0616831796E-04 -5.0433101709E-04 -2.9557432165E-03 + 2.1849666415E-04 1.4497815887E-03 1.8495847565E-03 + 1.5670640783E-03 4.8106191700E-04 2.8826388434E-03 + -2.1629395633E-04 3.6078361803E-03 -1.8342538894E-03 + 6.7820935452E-04 1.3581604841E-03 1.7190184445E-04 + 1.5138263363E-03 -8.8917356786E-04 5.9424698830E-03 + 3.2000443173E-03 2.2951190702E-03 -1.3752730946E-03 + 3.9210385871E-03 1.1735631302E-03 -9.9013827504E-04 + 1.2790516664E-04 -2.6496012181E-03 2.4900935313E-04 + 1.2421922184E-04 2.4864492418E-03 -6.4863235732E-04 + -2.3790643740E-03 8.1126729234E-04 2.1227958751E-03 + 1.8464939525E-03 -3.2276731644E-03 1.1319418652E-03 + 1.4196164730E-03 -5.0253891731E-04 7.5088343795E-04 + -4.4982540972E-04 2.8358051442E-04 5.0859130616E-04 +:F: + -8.1547585244E-02 1.0412476065E-01 8.9188663272E-02 + 8.3679489300E-02 -3.2718822005E-01 -3.7552436261E-01 + 8.0726881809E-02 3.1400463101E-01 -1.4750419402E-01 + -3.5917786018E-02 9.2427717921E-02 8.4005398800E-03 + -9.5983878373E-02 9.0268750277E-02 4.6667849315E-02 + 7.5775603952E-02 -1.1231766570E-01 3.3851696780E-02 + 2.3721680758E-01 2.3239868911E-01 -5.1836760267E-02 + -4.6573011759E-03 1.0558835818E-01 -8.1228072068E-02 + 1.2063900087E-02 -1.6134030967E-01 6.9466650129E-02 + 2.5949579691E-01 2.8131652240E-01 4.5267642234E-02 + 4.2176080433E-02 1.9354415668E-01 1.0223180265E-01 + 9.6898924030E-02 -6.9352704928E-02 -8.3626196812E-02 + -1.4812483399E-01 1.8214308037E-01 -1.7939504438E-01 + 5.9975617399E-02 -2.5500963790E-02 3.4899731999E-02 + 6.8310179790E-02 -7.4983448097E-02 1.2105539791E-01 + 2.2909034633E-02 1.7413747081E-01 1.4375247561E-01 + -1.6911736099E-01 2.3471974539E-02 8.5869026988E-02 + -6.8978473398E-02 1.1595547989E-01 1.5133939642E-01 + -2.2842973460E-01 4.9239410881E-02 -6.0178672898E-03 + 1.8988125008E-03 7.7132979593E-04 2.4200400087E-02 + 4.3893469854E-01 2.0839647970E-01 1.5569208903E-01 + -2.0116369501E-01 -1.6268972935E-02 1.6813459346E-01 + 1.8461316067E-01 2.6796296694E-01 1.4542834609E-01 + 1.0847902292E-01 1.3868188320E-01 3.7856680343E-01 + -3.5184867778E-02 -1.0664816460E-01 -1.5263406447E-01 + -2.9376043607E-02 6.3427746423E-02 4.8511302649E-02 + -5.6458775762E-02 -4.7395103461E-02 -9.8819355179E-03 + -5.0573481383E-02 -4.5195074005E-02 -4.5787111054E-02 + 9.3435991925E-02 -4.5502603449E-02 -2.8467789290E-03 + 8.7323891053E-03 3.8049587192E-02 -4.5031845216E-02 + -2.5506683009E-01 1.4608225516E-01 -2.6215821552E-02 + 2.5267010936E-01 -1.7413414481E-01 2.9092235815E-02 + 1.3998094962E-01 -1.8486503720E-01 9.3233977028E-02 + -8.9427003067E-02 -2.1561186517E-01 -3.9841028343E-02 + -3.3734445789E-02 -1.7689129446E-02 -3.3010386339E-02 + 2.0451159508E-02 -3.5048283684E-02 2.3477613221E-02 + 1.2591338230E-02 -3.2732127421E-01 2.0787929776E-01 + -5.8542329112E-02 2.1621663694E-03 4.9602638997E-02 + -2.1659756774E-01 4.1008822183E-03 8.6105983881E-02 + 8.8794155966E-02 2.0798131572E-02 7.1134044024E-02 + 2.4181473618E-01 1.0801418727E-01 3.1325508179E-02 + -4.3265575403E-02 1.0333524560E-01 9.5700477247E-02 + -1.1892898415E-01 3.2134022691E-02 -4.6573532158E-03 + -1.3292381375E-01 -1.8675147424E-01 -3.9696648839E-01 + -1.8715278849E-01 9.3190598945E-02 -1.7750965039E-01 + 1.4515625573E-01 1.3379264386E-01 -2.6564063697E-01 + 9.2023548276E-02 -4.3822781685E-02 -5.1705252447E-02 + 1.1047490790E-01 4.6839875113E-02 9.7895671914E-02 + -3.5724040772E-01 2.6877004926E-01 4.5595258704E-02 + 4.6584210652E-02 -8.5356816251E-02 1.3306967947E-01 + -5.5954786785E-02 -1.1655376939E-01 -1.5230178222E-02 + 4.9934408499E-02 -8.4582639123E-02 1.8395067523E-01 + -5.2864408025E-01 -1.9814383698E-01 2.8374785030E-01 + -4.9617218213E-02 -4.5059703074E-02 1.6517948951E-01 + -8.2120289393E-02 2.1276752997E-01 -1.3148541907E-01 + 1.9416805177E-01 -2.0597627822E-01 -1.4126126358E-01 + -2.9217790412E-01 -2.1847244870E-01 4.2528765616E-02 + 6.5874791703E-03 -2.3328557300E-01 -1.6683974212E-01 + -9.8071467364E-02 4.1516071698E-01 4.5236482543E-01 + -5.2476019255E-03 -3.6422166137E-02 -4.4275999735E-02 + -1.5697844780E-01 -3.3849777862E-01 -4.9634549230E-03 + 2.9539587822E-02 -8.0485395651E-02 -3.8478513346E-02 + -1.6973282584E-02 8.4259644163E-02 1.0071421921E-01 + 4.6792813697E-02 1.6832659630E-02 -1.0477872335E-02 + -3.8188712770E-01 -1.1863081815E-01 -5.2760755500E-01 + 1.0449779161E-01 6.9386848176E-02 -1.4130286271E-01 + 2.6771576400E-02 -3.7126772339E-02 -1.2324450013E-02 + 1.9308569450E-01 -2.4888491633E-01 -2.0744012898E-01 + -2.0331457265E-01 -2.2775321855E-01 -3.8558091303E-01 + -1.2489364574E-01 -1.8880923727E-02 5.3360896328E-02 + 2.5393725213E-02 -5.6125974595E-02 -1.3745360867E-01 + 1.0187146288E+00 3.7261184118E-01 -1.3181429115E-01 + 3.6857336801E-01 3.2938328595E-03 9.7117605632E-02 + 8.3425057490E-02 -2.8896870288E-01 2.7836790959E-01 + -3.2261960915E-01 -9.1675828479E-02 1.9099524151E-01 + 1.1820491967E-01 -3.8424373873E-02 5.7158310221E-02 + -4.0839916481E-03 -9.8530845624E-02 -5.1810270414E-02 + -1.6459009081E-01 8.1975098642E-02 -2.1620072465E-01 + 1.2567903222E-02 1.2287253695E-01 -2.6651419425E-02 + -4.4033020276E-02 9.3829013525E-02 7.2250722337E-02 + -7.4520069842E-02 -2.3344775299E-02 -2.2631378744E-01 +:STRIO: + -2.5508085479E+02 1.6090459255E+01 5.3728929214E+00 + 1.6090459255E+01 -1.4620824452E+02 3.0988420002E+01 + 5.3728929214E+00 3.0988420002E+01 -2.5046836376E+02 +:STRESS: + -2.2731317488E+02 -7.8640837963E+00 -4.6226512759E+00 + -7.8640837963E+00 -2.6547235657E+02 -2.7086912532E+01 + -4.6226512759E+00 -2.7086912532E+01 -2.3339549181E+02 +:PRESIO: 2.1725248769E+02 +:PRES: 2.4206034109E+02 +:PRESIG: 2.1996814379E+02 +:MIND: +H - H: 8.1333334745E-01 +O - O: 2.4764537702E+00 +H - O: 1.1393105854E+00 +:MDSTEP: 66 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50295.2549451178 +:TEN: -2.4697180397E+01 +:KEN: 2.3596384437E-01 +:KENIG: 2.3891339242E-01 +:FEN: -2.4933144242E+01 +:UEN: -2.4697844146E+01 +:TSEN: -2.3530009603E-01 +:TENX: -2.4694897899E+01 +:R: + 1.1194626862E+01 2.0993649220E+00 1.0670554637E+00 + 4.0364742824E+00 2.9782923030E+00 1.1600569370E+01 + 1.0856281094E+01 7.9843735602E-01 8.5871201859E+00 + 9.7386669448E+00 4.5931211473E+00 8.5158583673E+00 + 4.9578493402E+00 7.0099515274E+00 1.0737221867E+01 + 5.5813485839E+00 5.3279049056E+00 1.0659088616E+01 + 9.3236465597E+00 6.6631789579E+00 1.0670885494E+01 + 4.9554689904E+00 9.3597735645E+00 1.1276643119E+01 + 1.0485639116E+01 9.4718684624E+00 9.6219788144E+00 + 9.2987094102E+00 8.1451631769E-01 1.1772462787E+01 + 3.6600320122E+00 1.3312566845E+00 1.0182158224E+00 + 8.8752232772E+00 1.3963981375E+00 2.0281835954E+00 + 3.4141162947E+00 4.9538505615E+00 4.0752447981E+00 + 7.3288571731E+00 5.4124161600E+00 2.7311900114E+00 + 4.3615418450E+00 8.5146814775E+00 1.0726859160E-01 + 1.1682370542E+01 5.9002348344E+00 1.2376087972E+00 + 1.5919333111E+00 1.8330911862E-01 2.5654222878E+00 + 6.7528440941E+00 8.8053289701E+00 8.1156765577E-01 + 1.9866729868E+00 1.0831719479E+01 6.5773995005E+00 + 6.4314645926E+00 2.2017012180E+00 4.5738515380E+00 + 5.1042252177E+00 3.1534769216E-01 5.4635002762E+00 + 2.8802241287E+00 4.1143547831E+00 5.1419811417E+00 + 3.8428381468E+00 5.6658811068E+00 4.5835450651E+00 + 8.4687337821E+00 5.0959208567E+00 6.5917875183E+00 + 1.1268946262E+01 9.6470534734E+00 7.1696351729E+00 + 3.7574937448E+00 8.3060724404E+00 6.3281543048E+00 + 6.0149714844E+00 9.4242930850E+00 6.2070208905E+00 + 2.4643266957E+00 9.3910479221E+00 2.5957485631E+00 + 8.1000822850E-01 1.0057510062E+01 5.0924841583E-01 + 1.1333937721E+01 1.0276527419E+01 8.4971202303E+00 + 1.9132271248E+00 3.6381721069E+00 8.9987436925E+00 + 2.5934015369E+00 3.2717055893E+00 9.0842120197E+00 + 8.2556770027E+00 2.7376635543E+00 9.6927355722E+00 + 8.7007362363E+00 5.5552869333E+00 1.0514170004E+01 + 1.5875534047E+00 8.5885502034E+00 9.1498410420E+00 + 9.3380740158E+00 6.5573319404E+00 8.5264607254E+00 + 7.5713633360E-01 1.1127437124E+01 1.7984317794E+00 + 7.1280422144E+00 7.3767951930E-01 1.8073054853E+00 + 6.2540534041E+00 1.1807609241E+01 6.8202584648E-01 + 9.9010301843E+00 1.4471661435E+00 3.2102592556E+00 + 2.6561557104E+00 5.3552010929E-01 2.6426528163E+00 + 7.9379429624E+00 2.7900505515E+00 1.8483668533E+00 + 2.4331918441E-01 6.0749831889E+00 3.6458184649E+00 + 6.8086227741E+00 7.5089930854E+00 2.9988065348E+00 + 1.0846253254E+01 5.6482477339E+00 5.9344886897E+00 + 1.0062573786E+01 5.8483462306E-01 6.3662155118E+00 + 3.3105631558E+00 1.0322356551E+01 6.2179115626E+00 + 8.5134271989E+00 9.2611941848E+00 9.4730196856E+00 + 3.7714752823E+00 1.5976568134E+00 7.8713089794E+00 + 3.1598617132E+00 2.9466499762E+00 6.1339209773E+00 + 9.8539630994E+00 3.1251737445E+00 7.1422572016E+00 + 1.1719713131E+01 5.1380572711E+00 6.7137466209E+00 + 6.7229827145E+00 7.7765640271E+00 4.8506984021E+00 + 6.3167341370E+00 7.1647626769E+00 6.2151440593E+00 + 2.7422719964E-01 3.5210824450E-01 6.1080841132E-01 + 3.7124112273E+00 1.1869408470E+01 2.5153111563E-01 + 8.0760346179E+00 1.1623314951E+01 1.1583981070E+01 + 1.1463968440E+01 4.4537712746E+00 3.6338998619E-01 + 3.7498651515E+00 3.8214883008E+00 7.5406842474E-01 + 7.3041425605E+00 4.1649631796E+00 1.8444860899E-01 + 2.8715572093E-01 8.3688700686E+00 6.5448294580E-01 + 2.6826854286E+00 7.8223638729E+00 6.2753807854E-01 + 8.0121107463E+00 7.4246123809E+00 1.1946289343E+01 + 1.1998185715E+01 1.1618160524E+01 5.1295635731E+00 + 4.4534367867E+00 1.1955750730E+01 4.7160666162E+00 + 7.4156714105E+00 1.5502297585E-01 4.9803398166E+00 + 1.1695212956E+01 3.8650611612E+00 4.5988530179E+00 + 3.7954805136E+00 3.6345283481E+00 3.2917196550E+00 + 8.2108902601E+00 4.6608416926E+00 5.0921717344E+00 + 4.8627746327E-01 8.0991772923E+00 4.8238434411E+00 + 4.1199904458E+00 8.8691870022E+00 4.1632885379E+00 + 7.6817783775E+00 8.1969250181E+00 4.4236829300E+00 + 6.7166760628E-03 1.1802881957E+01 9.7869761695E+00 + 4.9534454715E+00 5.7517856190E-01 7.5227813289E+00 + 9.0835277222E+00 2.3788707744E-01 7.7805721083E+00 + 1.1831128499E+01 3.5511320626E+00 8.4823730947E+00 + 3.8973097675E+00 4.4350715876E+00 8.0260541858E+00 + 7.4225259045E+00 4.0984261769E+00 8.9820406022E+00 + 4.9972327057E-01 6.8424718284E+00 8.4144517728E+00 + 4.4538345648E+00 7.7910753960E+00 8.3748124841E+00 + 7.8363693000E+00 8.1127006560E+00 8.3303186222E+00 +:V: + -4.7728561742E-03 -2.4956339765E-03 8.6547979573E-03 + 1.6826483287E-03 3.5060396554E-03 -8.6949667826E-03 + 9.4351470384E-03 7.3001770902E-03 -1.1249345976E-02 + -1.4368482441E-02 2.9195645774E-03 -6.2546346512E-03 + 8.9998786347E-04 9.5235172068E-03 -6.3882718903E-04 + -8.8169297924E-03 -4.0058375150E-03 -1.4229535339E-03 + 6.2895761872E-03 -9.6043345228E-03 -9.2578235561E-03 + 5.1660123825E-03 -4.2889891442E-04 -3.6199560313E-03 + 1.1190495065E-02 3.6676264301E-03 -9.7716754603E-03 + -8.2040924484E-03 1.2629701022E-03 -1.0535323827E-02 + -1.0373424058E-04 2.4879309809E-03 -6.3709114900E-03 + 5.9502316945E-03 2.2555462803E-03 -1.0691665612E-02 + 1.1924284799E-02 1.9639407679E-03 6.4798304901E-05 + 1.3184143585E-02 -3.9610863335E-03 5.4714544385E-04 + -1.0159238393E-02 1.3426550299E-02 -1.3728575275E-02 + -1.6946621115E-03 -1.1921267475E-02 -8.2023345882E-03 + -9.6097045290E-03 1.0575372455E-02 -8.4814214632E-04 + -7.0542850861E-03 -7.2652669719E-04 -5.7164830064E-03 + 7.0146294981E-03 -9.6179488768E-03 -4.8054219930E-03 + 8.5324344933E-03 1.0394947445E-03 -9.2144619389E-03 + -1.3105563967E-02 1.2723430328E-03 -7.6408278403E-03 + 1.0034732335E-02 -4.5002952423E-03 -6.1651723908E-03 + 5.4644895719E-04 3.4129508700E-03 -8.1177122282E-03 + 5.1955342273E-03 1.5595630277E-03 7.1943558209E-03 + -2.2289534275E-03 -8.0539599754E-04 -6.3306544087E-04 + -3.6994891648E-03 -1.3014504318E-03 8.2767515824E-03 + -7.9986982472E-03 1.3760279197E-03 -3.8625730261E-03 + 1.1752046860E-02 -3.4884442611E-03 1.5916710479E-02 + -1.2557345359E-02 -2.7259540568E-03 1.6120514675E-03 + 1.2873970587E-02 -1.0198267446E-02 -1.6576385571E-02 + 8.4028100227E-03 2.1872287135E-03 -1.3365397209E-02 + -3.5318135665E-03 -1.0918268279E-03 -4.8045192767E-03 + 2.9275511865E-03 -5.1515800028E-03 -2.6871875205E-03 + -1.2753071892E-02 -6.2747942714E-03 -1.1004188165E-03 + -8.4938134462E-03 6.6248531449E-03 -1.0309281511E-02 + 6.1654882338E-03 -6.7988272044E-04 -1.1872240048E-02 + 2.2299618383E-03 -3.1606572097E-03 -3.3364319076E-03 + 1.2907607495E-02 8.1347604780E-03 -6.4152792334E-03 + -9.7339172985E-03 3.4894948885E-03 -8.0397218730E-03 + -5.8436712982E-03 -3.8944249647E-03 1.3276474325E-03 + -5.2221280193E-03 -1.3366933321E-02 -3.1975160048E-03 + -9.7354979915E-04 5.1322115980E-03 -4.3804715183E-03 + -1.1892110773E-03 -7.9434689606E-04 1.0009665623E-03 + 9.8165649179E-03 -1.0826892374E-03 -9.5275923862E-03 + 1.1632428377E-02 -1.8148284320E-03 9.9017719338E-03 + -2.5480808075E-03 1.0123581566E-02 -5.3948625823E-03 + -5.7863497208E-03 -4.1502567674E-03 -4.5507745085E-03 + 2.7177801533E-03 -6.9148370254E-03 1.0076270023E-02 + 6.6822918306E-03 -8.9075975849E-03 8.2887832629E-03 + -1.1010746029E-03 1.4193045712E-03 -9.7721009178E-03 + 6.0231725844E-03 7.1699484671E-04 1.3955972324E-03 + -3.1994028664E-03 -8.0699162460E-03 -3.8595448212E-03 + 3.0482811734E-03 -1.0444309717E-03 -1.6351107052E-03 + -6.2968294042E-03 -2.7612988564E-04 -2.1157746140E-03 + 1.1486485230E-03 1.3886587026E-03 1.2871342536E-03 + -3.5406024549E-04 -1.5540352244E-03 -1.6244646240E-04 + -7.5655033143E-04 -1.2285574464E-03 -1.4465286061E-03 + -2.3321018608E-03 2.9374251955E-03 1.5133305986E-03 + -1.2298711389E-03 6.5599891423E-04 2.8685762739E-03 + -2.3782756809E-03 2.2645820544E-04 2.8238664032E-04 + 3.2656378452E-04 2.4273053632E-04 1.2747493495E-03 + -4.7482127190E-03 -1.1835975028E-03 1.8369890905E-03 + -2.1213337819E-03 -2.2084088792E-03 9.5774667126E-04 + 1.5466555902E-04 -1.2107712732E-03 3.3287235494E-03 + 7.6736933398E-04 7.3153928733E-05 1.3836474902E-03 + -1.8213606796E-03 1.3902334631E-04 2.4600659426E-03 + -1.1794324785E-03 -9.8913579823E-04 1.3788685589E-03 + -7.9377075908E-05 -5.4088427017E-04 -2.9905882851E-03 + 1.8991188809E-04 1.4197645209E-03 1.7986261791E-03 + 1.5517355119E-03 4.7834349557E-04 2.8932334212E-03 + -2.1235040842E-04 3.6043181738E-03 -1.8548457618E-03 + 8.2267093423E-04 1.4129426577E-03 1.5387199250E-04 + 1.5656304760E-03 -8.9066556116E-04 5.9627214615E-03 + 3.2180721054E-03 2.2567908508E-03 -1.3392197866E-03 + 3.8814215524E-03 1.1622566715E-03 -9.6408837728E-04 + 1.4454912686E-04 -2.6575663428E-03 2.5777318764E-04 + 1.2413546043E-04 2.4757902437E-03 -6.5672569859E-04 + -2.4065542639E-03 8.2303915597E-04 2.0956406134E-03 + 1.8507376054E-03 -3.2153567900E-03 1.1297891782E-03 + 1.4158021199E-03 -4.8998067735E-04 7.6235766453E-04 + -4.6038647308E-04 2.8106285483E-04 4.7772429846E-04 +:F: + -8.1157870065E-02 1.0810145452E-01 9.3543482539E-02 + 8.0567705052E-02 -3.0054461003E-01 -3.6465217766E-01 + 9.3111344080E-02 2.9643231711E-01 -1.4474107049E-01 + -1.0838619054E-02 8.5488315033E-02 3.6575344212E-03 + -8.8739312712E-02 6.3769670514E-02 4.9845238671E-02 + 6.3708945435E-02 -1.0796619830E-01 3.1633476539E-02 + 2.2282385465E-01 2.3506988285E-01 -3.7962724447E-02 + 1.6193367571E-02 1.1989114026E-01 -8.9968624697E-02 + 4.0202588854E-03 -1.5992794207E-01 7.7364482190E-02 + 2.6281054255E-01 2.9790913971E-01 3.6611044624E-02 + 3.4372010875E-02 1.9544188211E-01 1.0644619444E-01 + 1.1086141209E-01 -5.9394058009E-02 -8.9180816784E-02 + -1.3128402075E-01 1.7782109527E-01 -1.7219668748E-01 + 5.7724545558E-02 -2.5146590018E-02 3.3401172263E-02 + 2.3065063824E-02 -7.8429278129E-02 1.2240104036E-01 + 3.5222798078E-02 2.0951192412E-01 1.7998613990E-01 + -1.8378321161E-01 5.9520478750E-02 9.1691488337E-02 + -6.3411904338E-02 1.0897799312E-01 1.4927816276E-01 + -2.4706351893E-01 5.5895235174E-02 1.0843808279E-03 + 2.0521385439E-03 6.7593465502E-03 2.1328776760E-02 + 4.3995750847E-01 2.2421139125E-01 1.6951231681E-01 + -2.0651701490E-01 -1.3996702415E-02 1.7550890695E-01 + 1.7571880761E-01 2.8280548252E-01 1.4451695564E-01 + 1.0963121750E-01 1.3435433832E-01 3.6291813413E-01 + -4.0937966372E-02 -1.2043662994E-01 -1.8069095974E-01 + -2.5077052313E-02 6.7269136278E-02 3.5413331971E-02 + -5.7326397005E-02 -5.3392273679E-02 -1.5839016459E-02 + -6.4113198589E-02 -4.7181566698E-02 -4.8838505392E-02 + 8.1587688001E-02 -3.6366810573E-02 -6.2978118665E-03 + 3.6976616076E-02 7.4768121790E-02 -7.2540360516E-03 + -2.5536316911E-01 1.5246762472E-01 -3.5940154326E-02 + 2.4505577746E-01 -1.8200690349E-01 4.2549524426E-02 + 1.4150965626E-01 -1.7909851730E-01 8.4576087962E-02 + -8.3535171536E-02 -1.9556662029E-01 -3.5134100059E-02 + -3.7969802272E-02 -1.0393509813E-02 -3.6179789897E-02 + 1.1792516225E-02 -3.3561386495E-02 9.7008876669E-03 + 2.3897011100E-02 -3.3249924520E-01 2.1251879418E-01 + -7.4516497746E-02 -1.1118556822E-02 4.3098636023E-02 + -2.1068116579E-01 1.4924452507E-02 9.7344364662E-02 + 8.2849053327E-02 1.6241256890E-02 7.4949079282E-02 + 2.5549004122E-01 8.8962674742E-02 2.0899539752E-02 + -3.7296091519E-02 9.5741167082E-02 1.0844658829E-01 + -1.2002325748E-01 3.3644587050E-02 5.1681301421E-04 + -1.1482616338E-01 -1.8215727642E-01 -3.8683515971E-01 + -2.0579750240E-01 1.1213642972E-01 -1.8376477451E-01 + 1.3446144847E-01 1.3097622253E-01 -2.6569393526E-01 + 1.1463942710E-01 -4.9566281351E-02 -6.1866675589E-02 + 1.2095869814E-01 3.1737678975E-02 1.0262986995E-01 + -3.7336589019E-01 2.7941123229E-01 5.7403826511E-02 + 4.7837550213E-02 -9.2723007866E-02 1.4350009445E-01 + -5.3463132551E-02 -1.2238195858E-01 -2.1899706731E-02 + 5.9389359948E-02 -9.9130324655E-02 1.9904924638E-01 + -5.2695329918E-01 -2.0548770537E-01 2.8185736484E-01 + -5.2246784689E-02 -3.5919770456E-02 1.5902441469E-01 + -8.1656418939E-02 2.1955007316E-01 -1.4171267166E-01 + 1.9327289313E-01 -2.1423798447E-01 -1.4787724696E-01 + -2.9923241017E-01 -2.3305000447E-01 4.9629009911E-02 + -3.8691072600E-03 -2.7980191598E-01 -1.9809326632E-01 + -9.2952717915E-02 3.9635414652E-01 4.3960121296E-01 + -1.2437751154E-02 -3.0981905454E-02 -4.8075685694E-02 + -1.5536042061E-01 -3.5444874047E-01 -5.9832712113E-03 + 4.3018004187E-02 -7.3943507237E-02 -3.4608839932E-02 + 2.2569518761E-03 8.1179529544E-02 8.9842973053E-02 + 4.5021090758E-02 1.9551194736E-02 -9.2573245843E-03 + -3.7872906494E-01 -1.3438141181E-01 -5.3882488076E-01 + 9.3780273499E-02 7.0954473436E-02 -1.3743479730E-01 + 2.8027585838E-02 -3.3823204682E-02 -1.7164920378E-02 + 1.8697271729E-01 -2.5705060219E-01 -2.2679261734E-01 + -2.0422997147E-01 -2.2390884135E-01 -3.6930772752E-01 + -1.2180621474E-01 -2.8814564741E-02 4.0141975586E-02 + 3.4445713950E-02 -6.3567210799E-02 -1.1745855037E-01 + 1.0063197542E+00 3.7393511357E-01 -1.2590636408E-01 + 3.3293384503E-01 -7.0781569778E-03 7.3219135891E-02 + 1.0878930257E-01 -2.9637008507E-01 2.5701245617E-01 + -3.1247548821E-01 -9.0635152410E-02 1.9576868529E-01 + 1.1414051470E-01 -2.2504800310E-02 6.1655044887E-02 + 4.9008891109E-04 -1.0013903836E-01 -4.9783150618E-02 + -1.7706673817E-01 6.8360401590E-02 -2.0815293651E-01 + 1.1450049416E-02 1.1357446275E-01 -2.5701066769E-02 + -3.7349989106E-02 9.3113217795E-02 7.5057972402E-02 + -6.5750842554E-02 -1.7683434092E-02 -2.1906381318E-01 +:STRIO: + -2.5317669867E+02 1.6139135333E+01 6.9151697187E+00 + 1.6139135333E+01 -1.4646666864E+02 3.1623904621E+01 + 6.9151697187E+00 3.1623904621E+01 -2.5109971406E+02 +:STRESS: + -2.2231276993E+02 -7.8673195479E+00 -4.2035634015E+00 + -7.8673195479E+00 -2.6411152062E+02 -2.8012100380E+01 + -4.2035634015E+00 -2.8012100380E+01 -2.2962844537E+02 +:PRESIO: 2.1691436046E+02 +:PRES: 2.3868424531E+02 +:PRESIG: 2.1962578996E+02 +:MIND: +H - H: 7.7732861414E-01 +O - O: 2.4572255957E+00 +H - O: 1.1306346445E+00 +:MDSTEP: 67 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50045.1801297532 +:TEN: -2.4697464608E+01 +:KEN: 2.3479060019E-01 +:KENIG: 2.3772548270E-01 +:FEN: -2.4932255208E+01 +:UEN: -2.4696955112E+01 +:TSEN: -2.3530009603E-01 +:TENX: -2.4694666478E+01 +:R: + 1.1174705703E+01 2.0892989163E+00 1.1030544346E+00 + 4.0436183246E+00 2.9920876751E+00 1.1563773312E+01 + 1.0895505230E+01 8.2930819586E-01 8.5402754965E+00 + 9.6792385770E+00 4.6053903843E+00 8.4900085518E+00 + 4.9613635854E+00 7.0494727156E+00 1.0734696802E+01 + 5.5450453290E+00 5.3110924082E+00 1.0653279375E+01 + 9.3501679786E+00 6.6240192122E+00 1.0632522821E+01 + 4.9768643549E+00 9.3582794341E+00 1.1261467849E+01 + 1.0531912966E+01 9.4866591691E+00 9.5817601699E+00 + 9.2654032065E+00 8.2043117028E-01 1.1728992161E+01 + 3.6596831496E+00 1.3419973550E+00 9.9212453270E-01 + 8.9000811578E+00 1.4055849253E+00 1.9837738244E+00 + 3.4631089003E+00 4.9623839034E+00 4.0751118959E+00 + 7.3834982972E+00 5.3959814423E+00 2.7335297994E+00 + 4.3195945276E+00 8.5700078714E+00 5.0795892169E-02 + 1.1675446339E+01 5.8514367822E+00 1.2041170833E+00 + 1.5517764645E+00 2.2716906688E-01 2.5621292580E+00 + 6.7235322031E+00 8.8025789661E+00 7.8828164142E-01 + 2.0150982852E+00 1.0792086411E+01 6.5575351276E+00 + 6.4667447300E+00 2.2060144993E+00 4.5358061373E+00 + 5.0510673405E+00 3.2112976005E-01 5.4323056027E+00 + 2.9212297120E+00 4.0957167838E+00 5.1169011790E+00 + 3.8455063062E+00 5.6806493991E+00 4.5503206465E+00 + 8.4904686786E+00 5.1026812223E+00 6.6223756136E+00 + 1.1259635889E+01 9.6434434297E+00 7.1665973450E+00 + 3.7421407015E+00 8.3008484690E+00 6.3624550306E+00 + 5.9817693017E+00 9.4298576786E+00 6.1910151169E+00 + 2.5127635669E+00 9.3765159455E+00 2.6614388175E+00 + 7.5828271112E-01 1.0046155595E+01 5.1589840831E-01 + 1.1387248215E+01 1.0234539087E+01 8.4285721451E+00 + 1.9473722141E+00 3.6475695694E+00 8.9434039218E+00 + 2.5793704558E+00 3.2667680565E+00 9.0644478909E+00 + 8.2681096507E+00 2.7159486879E+00 9.6818228767E+00 + 8.6478172022E+00 5.5288900692E+00 1.0509538802E+01 + 1.5523493370E+00 8.6159149227E+00 9.1071355112E+00 + 9.3635912370E+00 6.5544430082E+00 8.4774002964E+00 + 7.6641121226E-01 1.1113596217E+01 1.7851327269E+00 + 7.1812322675E+00 7.7128491081E-01 1.7808833231E+00 + 6.2133204226E+00 1.1822070481E+01 6.4901406444E-01 + 9.8770637228E+00 1.4311033538E+00 3.2159225518E+00 + 2.6351607044E+00 4.8046470486E-01 2.6294820766E+00 + 7.9338312394E+00 2.8114913256E+00 1.8305092295E+00 + 2.3812330886E-01 6.0717774562E+00 3.6499579307E+00 + 6.8489398097E+00 7.5040929798E+00 2.9585165490E+00 + 1.0893865814E+01 5.6410057515E+00 5.9749975361E+00 + 1.0052352305E+01 6.2699306374E-01 6.3432932956E+00 + 3.2869076705E+00 1.0305082915E+01 6.1989534489E+00 + 8.5249447641E+00 9.2326802743E+00 9.5149165503E+00 + 3.7982326336E+00 1.5614807705E+00 7.9057106312E+00 + 3.1554209211E+00 2.9523019430E+00 6.0938545076E+00 + 9.8787400642E+00 3.1278531429E+00 7.1479760004E+00 + 1.1706624177E+01 5.1044633536E+00 6.6982535290E+00 + 6.7343586143E+00 7.7717677887E+00 4.8445944540E+00 + 6.2905797572E+00 7.1635374773E+00 6.2067670191E+00 + 2.7895209334E-01 3.5791365954E-01 6.1608824516E-01 + 3.7110040778E+00 1.1862920901E+01 2.5081618974E-01 + 8.0728191601E+00 1.1618167482E+01 1.1578015277E+01 + 1.1454325775E+01 4.4658333906E+00 3.6958845625E-01 + 3.7447533003E+00 3.8243165094E+00 7.6605669013E-01 + 7.2943064899E+00 4.1658903404E+00 1.8560198426E-01 + 2.8846030127E-01 8.3697697260E+00 6.5975134663E-01 + 2.6630676547E+00 7.8174488992E+00 6.3512254103E-01 + 8.0033412477E+00 7.4155060154E+00 1.1950275248E+01 + 1.1998838335E+01 1.1613160602E+01 5.1433226921E+00 + 4.4564983265E+00 1.1956013794E+01 4.7216291054E+00 + 7.4081688976E+00 1.5561852552E-01 4.9904701164E+00 + 1.1690345080E+01 3.8609618995E+00 4.6045485990E+00 + 3.7952071317E+00 3.6322168709E+00 3.2792893135E+00 + 8.2116155660E+00 4.6666457714E+00 5.0994995257E+00 + 4.9265706202E-01 8.1011464491E+00 4.8358166019E+00 + 4.1191226253E+00 8.8840695897E+00 4.1555856945E+00 + 7.6854743760E+00 8.2028760652E+00 4.4242821866E+00 + 1.3286961717E-02 1.1799197634E+01 9.8116491047E+00 + 4.9667817162E+00 5.8442189936E-01 7.5173199430E+00 + 9.0994829975E+00 2.4266560004E-01 7.7766436710E+00 + 1.1831759548E+01 3.5401383802E+00 8.4834568631E+00 + 3.8978231202E+00 4.4452778238E+00 8.0233245198E+00 + 7.4125246854E+00 4.1018488703E+00 8.9906435497E+00 + 5.0737806861E-01 6.8292119634E+00 8.4191150922E+00 + 4.4596769248E+00 7.7890769678E+00 8.3779862665E+00 + 7.8344466741E+00 8.1138574635E+00 8.3322294750E+00 +:V: + -4.8606357242E-03 -2.3707404608E-03 8.7574414891E-03 + 1.7698016558E-03 3.1810794262E-03 -9.0920214260E-03 + 9.5384336236E-03 7.6176788491E-03 -1.1402218689E-02 + -1.4357762611E-02 3.0102901113E-03 -6.2485235409E-03 + 8.0311551395E-04 9.5745110724E-03 -5.8051572774E-04 + -8.7464376440E-03 -4.1218955180E-03 -1.3878407986E-03 + 6.5276944907E-03 -9.3345505907E-03 -9.2880058424E-03 + 5.1933227003E-03 -2.8700311547E-04 -3.7229377817E-03 + 1.1183733821E-02 3.4863025701E-03 -9.6737925488E-03 + -7.9030272113E-03 1.6059906480E-03 -1.0493353942E-02 + -6.9166385465E-05 2.7069478570E-03 -6.2455396561E-03 + 6.0790885657E-03 2.1928288055E-03 -1.0787712357E-02 + 1.1779558889E-02 2.1599597964E-03 -1.2417646989E-04 + 1.3240076988E-02 -3.9865539040E-03 5.8380784023E-04 + -1.0153532156E-02 1.3328776533E-02 -1.3582722239E-02 + -1.6464505469E-03 -1.1657255879E-02 -7.9747613521E-03 + -9.8170191100E-03 1.0657059942E-02 -7.4108360042E-04 + -7.1177937176E-03 -6.0769762263E-04 -5.5461372134E-03 + 6.7227678914E-03 -9.5459918796E-03 -4.7969172791E-03 + 8.5300652981E-03 1.0496629099E-03 -9.1867430536E-03 + -1.2605641652E-02 1.5327597491E-03 -7.4386475433E-03 + 9.7944107892E-03 -4.5113644069E-03 -5.9604550252E-03 + 7.3754404703E-04 3.7362246882E-03 -7.9514716154E-03 + 5.3156059126E-03 1.7074859025E-03 7.5874774409E-03 + -2.2783522816E-03 -9.4764741150E-04 -8.5201067258E-04 + -3.7228841920E-03 -1.2230453866E-03 8.3047542571E-03 + -8.0583879768E-03 1.3118590010E-03 -3.8809146657E-03 + 1.1663058326E-02 -3.5402003632E-03 1.5848686582E-02 + -1.2466426277E-02 -2.7592064702E-03 1.6011712844E-03 + 1.2922894844E-02 -1.0089438149E-02 -1.6553341774E-02 + 8.1111532024E-03 2.3603890053E-03 -1.3403415400E-02 + -3.2599775915E-03 -1.3004132747E-03 -4.7453146591E-03 + 3.0857757360E-03 -5.3466108661E-03 -2.5952046313E-03 + -1.2833563817E-02 -6.4778903974E-03 -1.1355549004E-03 + -8.5329962097E-03 6.6128700165E-03 -1.0345721585E-02 + 6.1703015005E-03 -7.1555118095E-04 -1.1861993844E-02 + 2.2618573815E-03 -3.5342955466E-03 -3.0929451725E-03 + 1.2806802733E-02 8.1105052011E-03 -6.3659438083E-03 + -9.9592516961E-03 3.5098696363E-03 -7.9202013012E-03 + -5.7507429872E-03 -3.8762665104E-03 1.4128260635E-03 + -4.9256090540E-03 -1.3270413169E-02 -3.1773969891E-03 + -1.0111121574E-03 5.2320425736E-03 -4.2485114838E-03 + -1.3237876695E-03 -7.5505627047E-04 1.0043824323E-03 + 9.6917588088E-03 -1.2835879169E-03 -9.9497958598E-03 + 1.1385326815E-02 -1.6765355836E-03 9.6872291050E-03 + -2.4012804806E-03 1.0261936230E-02 -5.6891059496E-03 + -5.6421626423E-03 -4.2063078213E-03 -4.6231636712E-03 + 2.8575261837E-03 -6.8832467884E-03 1.0187566781E-02 + 6.2509216639E-03 -8.5850834146E-03 8.3567960485E-03 + -1.0468051303E-03 1.3107010241E-03 -9.5998758715E-03 + 5.9604995531E-03 5.7567448118E-04 1.3665770987E-03 + -3.1270062656E-03 -8.1848458909E-03 -3.6267668046E-03 + 2.4551319718E-03 -1.2790856048E-03 -1.3186542768E-03 + -6.3530136945E-03 -3.1108982394E-04 -1.9394845115E-03 + 1.1364368535E-03 1.4192547498E-03 1.2656109137E-03 + -3.2666800829E-04 -1.5840159033E-03 -1.8377973985E-04 + -7.9892142759E-04 -1.2617299800E-03 -1.4379939526E-03 + -2.3320969955E-03 2.8926452943E-03 1.4821806678E-03 + -1.2418612081E-03 7.1036194388E-04 2.9279208450E-03 + -2.3791505369E-03 2.2229641987E-04 2.7516016384E-04 + 3.0457745888E-04 1.9126328950E-04 1.2730542542E-03 + -4.7382877060E-03 -1.1928308763E-03 1.8310838734E-03 + -2.1185984377E-03 -2.1956837729E-03 9.6922758662E-04 + 1.6083266781E-04 -1.2070291894E-03 3.3254437053E-03 + 7.1381072673E-04 5.2937357407E-05 1.3060228028E-03 + -1.8076979729E-03 1.4912009066E-04 2.4393251176E-03 + -1.1745870369E-03 -9.9307648554E-04 1.3752025535E-03 + -5.3346745766E-05 -5.7739896407E-04 -3.0221917820E-03 + 1.6085009003E-04 1.3874722403E-03 1.7464661126E-03 + 1.5338215467E-03 4.7321215433E-04 2.8962005260E-03 + -2.0647348239E-04 3.5925673407E-03 -1.8688260210E-03 + 9.6359455837E-04 1.4650082301E-03 1.3621190068E-04 + 1.6097169367E-03 -8.9155450634E-04 5.9676157089E-03 + 3.2331564075E-03 2.2131435628E-03 -1.3036519201E-03 + 3.8356922604E-03 1.1489431271E-03 -9.3556162763E-04 + 1.6044007085E-04 -2.6581395145E-03 2.6660483313E-04 + 1.2462295850E-04 2.4601692289E-03 -6.6326657148E-04 + -2.4311103148E-03 8.3111514690E-04 2.0653938704E-03 + 1.8511761687E-03 -3.1979698925E-03 1.1255968305E-03 + 1.4101055043E-03 -4.7655534566E-04 7.7276132670E-04 + -4.6872229635E-04 2.7880009789E-04 4.4701365613E-04 +:F: + -7.9990115299E-02 1.1118734632E-01 9.8200094471E-02 + 7.6141658366E-02 -2.7323748492E-01 -3.5039459573E-01 + 1.0061493704E-01 2.7572322824E-01 -1.3906756806E-01 + 1.4427967117E-02 7.8901117369E-02 4.7267393064E-04 + -8.2464381942E-02 3.7111312182E-02 5.3104840184E-02 + 5.2088860887E-02 -1.0261592665E-01 2.9241398858E-02 + 2.0715504802E-01 2.3408391638E-01 -2.5643684098E-02 + 3.7905123054E-02 1.3184018293E-01 -9.6957659689E-02 + -3.9940667928E-03 -1.5839382515E-01 8.6087734479E-02 + 2.6344676634E-01 3.1310407370E-01 2.6644535434E-02 + 2.6954164825E-02 1.9649658635E-01 1.0952221810E-01 + 1.2456080031E-01 -4.9646989297E-02 -9.3030264354E-02 + -1.1310614752E-01 1.7267914716E-01 -1.6360043393E-01 + 5.5875032147E-02 -2.4380045342E-02 3.2348119393E-02 + -2.3856509728E-02 -8.0895638159E-02 1.2205063444E-01 + 4.8640356312E-02 2.4688919699E-01 2.1565495398E-01 + -1.9502097704E-01 9.7044588320E-02 9.7672035846E-02 + -5.7054357349E-02 1.0143629603E-01 1.4732722566E-01 + -2.6411616067E-01 6.1644018989E-02 8.8596226855E-03 + 2.9195279333E-03 1.2431327601E-02 1.8019841415E-02 + 4.3445569618E-01 2.3999925377E-01 1.8160192308E-01 + -2.0980978854E-01 -1.0519782091E-02 1.8170256715E-01 + 1.6450458602E-01 2.9542543712E-01 1.4220809033E-01 + 1.0936479875E-01 1.3022891923E-01 3.4352350313E-01 + -4.9257898964E-02 -1.3325505890E-01 -2.0912399938E-01 + -2.0484503638E-02 7.0680376750E-02 2.3263416799E-02 + -5.7368851875E-02 -5.9174962794E-02 -2.0916608633E-02 + -8.1399706598E-02 -4.8559303158E-02 -5.4931788294E-02 + 6.6489749634E-02 -2.5666679463E-02 -1.1304789478E-02 + 6.3831731808E-02 1.0768013116E-01 3.0370792688E-02 + -2.5395860500E-01 1.5764584308E-01 -4.6013591222E-02 + 2.3428028383E-01 -1.8989098953E-01 5.7504923012E-02 + 1.4285508201E-01 -1.7307593234E-01 7.6014163259E-02 + -7.3248615193E-02 -1.7215108995E-01 -2.8497883825E-02 + -4.0811034532E-02 -3.7746752743E-03 -3.9680213054E-02 + 3.3973476738E-03 -3.0564222106E-02 -4.2669054671E-03 + 3.5191120841E-02 -3.3497354948E-01 2.1664213113E-01 + -9.0753917356E-02 -2.3236110153E-02 3.7681718972E-02 + -2.0028350833E-01 2.5043136736E-02 1.0642859245E-01 + 7.6024551468E-02 1.1840840712E-02 7.7868589799E-02 + 2.6589627061E-01 6.8198338110E-02 1.1417085805E-02 + -3.0511601067E-02 8.7212676026E-02 1.2137318035E-01 + -1.2044094517E-01 3.5332192641E-02 6.6314719985E-03 + -9.6428626450E-02 -1.7606723308E-01 -3.7380495198E-01 + -2.2086008125E-01 1.3169981764E-01 -1.8688833329E-01 + 1.2370611607E-01 1.2581780495E-01 -2.6307375842E-01 + 1.3539861325E-01 -5.4520282988E-02 -7.1688811926E-02 + 1.3033822169E-01 1.6966350813E-02 1.0602294195E-01 + -3.8612147759E-01 2.8421039105E-01 7.2396261790E-02 + 4.7431196791E-02 -9.8771787858E-02 1.5208072306E-01 + -5.1444268977E-02 -1.2801659675E-01 -2.8176164013E-02 + 6.5838737323E-02 -1.1382005055E-01 2.1051599571E-01 + -5.2397651105E-01 -2.1269044281E-01 2.7882429760E-01 + -5.4386687471E-02 -2.6512062173E-02 1.5202087905E-01 + -8.0933201641E-02 2.2428867942E-01 -1.5115896125E-01 + 1.9043491474E-01 -2.2232653344E-01 -1.5470327607E-01 + -3.0544741121E-01 -2.4579593594E-01 5.8500484182E-02 + -1.5999023761E-02 -3.2730709008E-01 -2.2875672653E-01 + -8.6841902991E-02 3.7677301402E-01 4.2277237615E-01 + -2.0245373297E-02 -2.5839896533E-02 -5.1536530469E-02 + -1.5225961730E-01 -3.7011147759E-01 -7.0511063119E-03 + 5.6515496099E-02 -6.6535387208E-02 -3.3059219567E-02 + 1.8226743606E-02 7.9599251506E-02 8.0436853300E-02 + 4.3370846146E-02 2.2930329674E-02 -8.5920276470E-03 + -3.7087275485E-01 -1.5041888938E-01 -5.4528305878E-01 + 8.3544748866E-02 7.2783915532E-02 -1.3436174143E-01 + 3.0299499343E-02 -3.0268991112E-02 -2.2805457947E-02 + 1.7985536805E-01 -2.6310247697E-01 -2.4496439328E-01 + -2.0445264999E-01 -2.1986918867E-01 -3.5173285759E-01 + -1.1784477418E-01 -3.9542480919E-02 2.6482663020E-02 + 4.6711736413E-02 -7.1522949092E-02 -9.5777196359E-02 + 9.9032954653E-01 3.7322663031E-01 -1.2211048364E-01 + 3.0288089906E-01 -1.3086507326E-02 4.6854312090E-02 + 1.3168780149E-01 -3.0056688188E-01 2.3370018005E-01 + -2.9996730193E-01 -8.7394846761E-02 1.9874157786E-01 + 1.1144995406E-01 -8.3066407548E-03 6.5237345753E-02 + 7.4538220375E-03 -9.9239537064E-02 -4.8177782085E-02 + -1.9019876866E-01 5.2695735946E-02 -2.0096739745E-01 + 1.0563468072E-02 1.0441310144E-01 -2.3829769705E-02 + -3.0973621456E-02 9.2242235833E-02 7.8342406169E-02 + -5.5873444138E-02 -1.1860310336E-02 -2.1043738559E-01 +:STRIO: + -2.5055780043E+02 1.6175339937E+01 8.4568011098E+00 + 1.6175339937E+01 -1.4624254194E+02 3.2275557112E+01 + 8.4568011098E+00 3.2275557112E+01 -2.5070715631E+02 +:STRESS: + -2.1772020002E+02 -7.5314320536E+00 -3.8974006046E+00 + -7.5314320536E+00 -2.6280022483E+02 -2.8797207343E+01 + -3.8974006046E+00 -2.8797207343E+01 -2.2612377649E+02 +:PRESIO: 2.1583583289E+02 +:PRES: 2.3554806711E+02 +:PRESIG: 2.1853378081E+02 +:MIND: +H - H: 7.4771867183E-01 +O - O: 2.4381191433E+00 +H - O: 1.1256722171E+00 +:MDSTEP: 68 +:MDTM: 24.98 +:TWIST: 0 +:TEL: 50000 +:TIO: 49611.1016099563 +:TEN: -2.4700147802E+01 +:KEN: 2.3275408927E-01 +:KENIG: 2.3566351538E-01 +:FEN: -2.4932901891E+01 +:UEN: -2.4699066532E+01 +:TSEN: -2.3383535944E-01 +:TENX: -2.4696669472E+01 +:R: + 1.1154437791E+01 2.0797629887E+00 1.1394643953E+00 + 4.0511074886E+00 3.0045943415E+00 1.1525394039E+01 + 1.0935147483E+01 8.6142241707E-01 8.4928435100E+00 + 9.6199530199E+00 4.6180110528E+00 8.4641938584E+00 + 4.9644897199E+00 7.0891162148E+00 1.0732422004E+01 + 5.5090306351E+00 5.2938239413E+00 1.0647613567E+01 + 9.3776193307E+00 6.5859983298E+00 1.0594089711E+01 + 4.9984088089E+00 9.3574005439E+00 1.1245860847E+01 + 1.0578109299E+01 9.5006941696E+00 9.5419932405E+00 + 9.2333650105E+00 8.2779508948E-01 1.1685700855E+01 + 3.6594601255E+00 1.3536384729E+00 9.6657598507E-01 + 8.9254868512E+00 1.4145290484E+00 1.9389878266E+00 + 3.5115129230E+00 4.9717097023E+00 4.0742180730E+00 + 7.4383297662E+00 5.3794542374E+00 2.7360170949E+00 + 4.2775896522E+00 8.6248874628E+00 1.1995560144E+01 + 1.1668757236E+01 5.8038494409E+00 1.1716712800E+00 + 1.5107635006E+00 2.7142461737E-01 2.5592948050E+00 + 6.6939922206E+00 8.8003043592E+00 7.6571066995E-01 + 2.0422586782E+00 1.0752790597E+01 6.5377372709E+00 + 6.5019935154E+00 2.2103801192E+00 4.4978930231E+00 + 4.9999983101E+00 3.2802097076E-01 5.4019954951E+00 + 2.9612070073E+00 4.0770535831E+00 5.0926984624E+00 + 3.8489363636E+00 5.6967732388E+00 4.5178001138E+00 + 8.5126846718E+00 5.1100388191E+00 6.6545228658E+00 + 1.1250108220E+01 9.6392180643E+00 7.1625905147E+00 + 3.7267119158E+00 8.2959599652E+00 6.3968202941E+00 + 5.9483425192E+00 9.4351398956E+00 6.1749324221E+00 + 2.5607600654E+00 9.3617765731E+00 2.7267898569E+00 + 7.0693239192E-01 1.0034696185E+01 5.2248733980E-01 + 1.1440787765E+01 1.0193105173E+01 8.3602526539E+00 + 1.9802923673E+00 3.6576884515E+00 8.8879205725E+00 + 2.5664471468E+00 3.2609534152E+00 9.0449764547E+00 + 8.2811910441E+00 2.6934563071E+00 9.6712777075E+00 + 8.5946248058E+00 5.5017259562E+00 1.0504780924E+01 + 1.5170002483E+00 8.6432272290E+00 9.0642997743E+00 + 9.3890917634E+00 6.5514155667E+00 8.4283825022E+00 + 7.7583799168E-01 1.1098214598E+01 1.7728584592E+00 + 7.2339323770E+00 8.0473940399E-01 1.7546701133E+00 + 6.1717075756E+00 1.1836629807E+01 6.1653944670E-01 + 9.8534814617E+00 1.4151161073E+00 3.2219408896E+00 + 2.6154294218E+00 4.2579668825E-01 2.6163812253E+00 + 7.9295828093E+00 2.8333105165E+00 1.8132389934E+00 + 2.3237374436E-01 6.0687401763E+00 3.6541229747E+00 + 6.8887568979E+00 7.4983800280E+00 2.9165388898E+00 + 1.0940390264E+01 5.6343856772E+00 6.0145853607E+00 + 1.0042719339E+01 6.6968313042E-01 6.3191764212E+00 + 3.2639122053E+00 1.0287577643E+01 6.1796859755E+00 + 8.5370540102E+00 9.2042816098E+00 9.5572532859E+00 + 3.8231596196E+00 1.5266729857E+00 7.9404052645E+00 + 3.1512064409E+00 2.9574872123E+00 6.0545465668E+00 + 9.9032461469E+00 3.1299335792E+00 7.1535564364E+00 + 1.1693858184E+01 5.0703827171E+00 6.6837595168E+00 + 6.7432824200E+00 7.7659881960E+00 4.8397954063E+00 + 6.2642056748E+00 7.1621905008E+00 6.1991078687E+00 + 2.8362357168E-01 3.6384303260E-01 6.2127282997E-01 + 3.7097102465E+00 1.1856311391E+01 2.5001157426E-01 + 8.0694289161E+00 1.1612882621E+01 1.1572091342E+01 + 1.1444686022E+01 4.4776884604E+00 3.7564506306E-01 + 3.7395971019E+00 3.8273617685E+00 7.7827727849E-01 + 7.2844710904E+00 4.1668011875E+00 1.8672370880E-01 + 2.8967405101E-01 8.3704514860E+00 6.6500890804E-01 + 2.6435079644E+00 7.8125012196E+00 6.4267798295E-01 + 7.9945935925E+00 7.4064578644E+00 1.1954303183E+01 + 1.1999515524E+01 1.1608180476E+01 5.1570592551E+00 + 4.4593387698E+00 1.1956188431E+01 4.7268651715E+00 + 7.4007248671E+00 1.5625594172E-01 5.0005088266E+00 + 1.1685501148E+01 3.8568501321E+00 4.6102235703E+00 + 3.7950394281E+00 3.6297542548E+00 3.2667313432E+00 + 8.2122202128E+00 4.6723136942E+00 5.1066119959E+00 + 4.9895952111E-01 8.1030899404E+00 4.8477900226E+00 + 4.1182832663E+00 8.8988913357E+00 4.1478365710E+00 + 7.6897456420E+00 8.2090381085E+00 4.4248091674E+00 + 2.0026257832E-02 1.1795510340E+01 9.8363180553E+00 + 4.9801780968E+00 5.9347744075E-01 7.5120023767E+00 + 9.1152422793E+00 2.4738685479E-01 7.7728366278E+00 + 1.1832455062E+01 3.5291538350E+00 8.4845774567E+00 + 3.8983401844E+00 4.4554129426E+00 8.0205701156E+00 + 7.4024248167E+00 4.1052980652E+00 8.9991178461E+00 + 5.1502930360E-01 6.8160301350E+00 8.4237585166E+00 + 4.4654937045E+00 7.7871351055E+00 8.3812018870E+00 + 7.8324937753E+00 8.1150058518E+00 8.3340146539E+00 +:V: + -4.9146609301E-03 -2.2844079593E-03 8.8179587145E-03 + 1.8528573184E-03 2.9340226600E-03 -9.4541694526E-03 + 9.6064167299E-03 7.7934451218E-03 -1.1467002199E-02 + -1.4322340236E-02 3.0694158521E-03 -6.2401584202E-03 + 7.6274493658E-04 9.5669656312E-03 -5.4966155363E-04 + -8.7312962968E-03 -4.1623158358E-03 -1.3717513310E-03 + 6.7256968967E-03 -9.1618348066E-03 -9.3066782190E-03 + 5.2724040750E-03 -1.5229992847E-04 -3.8395321377E-03 + 1.1157075801E-02 3.3654913597E-03 -9.5851242004E-03 + -7.6849502890E-03 1.8532484983E-03 -1.0479602005E-02 + -5.3225670182E-05 2.8823397666E-03 -6.1404915546E-03 + 6.1611638313E-03 2.1591334852E-03 -1.0827058705E-02 + 1.1585490340E-02 2.2271561546E-03 -3.2315711155E-04 + 1.3257993945E-02 -3.9994725219E-03 5.9294780922E-04 + -1.0154359655E-02 1.3261407461E-02 -1.3476807812E-02 + -1.6034620428E-03 -1.1391748884E-02 -7.7644664764E-03 + -1.0004181443E-02 1.0730187091E-02 -6.1803866055E-04 + -7.1622738515E-03 -5.2416199303E-04 -5.4393894329E-03 + 6.5275323705E-03 -9.4917426294E-03 -4.7545996890E-03 + 8.5314085554E-03 1.0839461227E-03 -9.1783084716E-03 + -1.1347713740E-02 2.3776197071E-03 -6.1036732409E-03 + 9.5986613302E-03 -4.5372963101E-03 -5.7653497234E-03 + 9.5600926787E-04 4.2239004643E-03 -7.6823545246E-03 + 5.3842595255E-03 1.8186638330E-03 7.8631966620E-03 + -2.3224745561E-03 -1.0582678690E-03 -1.0292058290E-03 + -3.7525651025E-03 -1.2003959151E-03 8.3179803291E-03 + -8.0801443328E-03 1.3076555525E-03 -3.8619149403E-03 + 1.1601540708E-02 -3.5492025916E-03 1.5812331080E-02 + -1.2416131301E-02 -2.7428261401E-03 1.5503936050E-03 + 1.2971236787E-02 -1.0022090342E-02 -1.6521317472E-02 + 7.4412682237E-03 2.7769801483E-03 -1.3522144939E-02 + -2.6370816700E-03 -1.7977838917E-03 -4.5227213484E-03 + 3.1898531735E-03 -5.5055297411E-03 -2.5269286773E-03 + -1.2869207199E-02 -6.6235613323E-03 -1.1596713797E-03 + -8.5351890179E-03 6.6263483228E-03 -1.0353671274E-02 + 6.1957675749E-03 -7.2936471979E-04 -1.1870787521E-02 + 2.2746779716E-03 -3.7840930448E-03 -2.8909263038E-03 + 1.2721034726E-02 8.0971408999E-03 -6.3074620249E-03 + -1.0087342383E-02 3.5154926358E-03 -7.8465198411E-03 + -5.6847346069E-03 -3.8697700563E-03 1.4804186740E-03 + -4.6536954348E-03 -1.3199985519E-02 -3.1230065485E-03 + -1.0327896500E-03 5.2864063974E-03 -4.1582643422E-03 + -1.3867224044E-03 -7.3078344112E-04 9.9020402952E-04 + 9.6118011028E-03 -1.4056517720E-03 -1.0232516962E-02 + 1.1166089388E-02 -1.5071374570E-03 9.5164689364E-03 + -2.3023969045E-03 1.0344772318E-02 -5.9017566424E-03 + -5.5515086379E-03 -4.2467939317E-03 -4.6392859613E-03 + 2.9479135229E-03 -6.8182040332E-03 1.0281513521E-02 + 5.9047665011E-03 -8.3423541933E-03 8.4478282321E-03 + -1.0370269256E-03 1.2140161959E-03 -9.4914896721E-03 + 5.9143475190E-03 4.8172756105E-04 1.3256171223E-03 + -3.0091053703E-03 -8.2755140971E-03 -3.4450647708E-03 + 1.4312567602E-03 -1.7354392952E-03 -8.4879559156E-04 + -6.4208947180E-03 -3.8314768627E-04 -1.7902846603E-03 + 1.1209130496E-03 1.4484720637E-03 1.2527041919E-03 + -3.0772674766E-04 -1.6114187116E-03 -2.0611721085E-04 + -8.2447142242E-04 -1.2919207848E-03 -1.4396465491E-03 + -2.3337082511E-03 2.8509893418E-03 1.4548302703E-03 + -1.2560694157E-03 7.5443169719E-04 2.9523507838E-03 + -2.3808397937E-03 2.1486654454E-04 2.8022442957E-04 + 2.6623215840E-04 1.5919259222E-04 1.2714069801E-03 + -4.7180250515E-03 -1.2116944947E-03 1.8298836402E-03 + -2.1152262524E-03 -2.1802090915E-03 9.8388903117E-04 + 1.6332551512E-04 -1.2013374449E-03 3.3193300223E-03 + 5.4477623375E-04 -4.1480698453E-05 1.0867906023E-03 + -1.7843980991E-03 1.5117175835E-04 2.4216439073E-03 + -1.1666508057E-03 -1.0033992932E-03 1.3629095500E-03 + -3.2632326521E-05 -6.2581654065E-04 -3.0424347653E-03 + 1.4044114557E-04 1.3639923021E-03 1.7055046639E-03 + 1.5223553963E-03 4.6869138916E-04 2.8952925554E-03 + -2.0294475935E-04 3.5772097193E-03 -1.8821784295E-03 + 1.1404033584E-03 1.5431585494E-03 8.4386451942E-05 + 1.6392554876E-03 -8.9106360966E-04 5.9623066284E-03 + 3.2595458726E-03 2.1812512964E-03 -1.2604527810E-03 + 3.7999556892E-03 1.1398103542E-03 -9.1219355103E-04 + 1.6689016656E-04 -2.6660745243E-03 2.7672934273E-04 + 1.3597756648E-04 2.4599078697E-03 -6.7183433717E-04 + -2.4540160732E-03 8.3268593164E-04 2.0388819881E-03 + 1.8545368437E-03 -3.1839388201E-03 1.1274466440E-03 + 1.4021347786E-03 -4.6484981496E-04 7.8010567097E-04 + -4.7463328070E-04 2.7830940196E-04 4.2463323516E-04 +:F: + -2.1139950516E-02 3.9624610911E-02 1.8609572944E-02 + 7.3258831270E-02 -1.6217591213E-01 -3.0250127811E-01 + 3.0286514780E-02 4.4568069660E-02 1.1864526264E-02 + 3.3198967416E-02 2.9317947086E-02 7.7317163678E-03 + 1.1616832778E-02 -4.0318577835E-02 1.0775235588E-03 + -3.4508742851E-02 2.6436220167E-02 -2.1423860356E-03 + 1.5146956436E-01 6.2739806658E-02 -1.7409769993E-02 + 1.0808171728E-01 1.0710213055E-01 -1.1409085778E-01 + -3.1445881906E-02 -5.2468393596E-02 6.1097160521E-02 + 1.1546758839E-01 1.2776341370E-01 -1.3392161420E-02 + 1.2846810914E-03 1.1790119259E-01 7.0405114249E-02 + 2.7686626863E-02 -7.8648872043E-03 1.1660745942E-02 + -2.1903919386E-01 -5.1031138444E-02 -1.8994360889E-01 + -9.9553938271E-03 -2.8094700856E-03 -1.5492915930E-02 + 1.1575998729E-02 -2.4567789385E-02 5.1603262653E-02 + 2.5958997882E-02 2.1226901627E-01 1.4936123990E-01 + -1.4785270180E-01 4.4184293971E-02 1.2008045592E-01 + -2.9525861723E-02 4.6285271150E-02 3.6363601788E-02 + -7.5485974870E-02 2.4544789388E-02 6.1193713143E-02 + 8.5484732443E-03 4.9577093608E-02 -1.2820493986E-02 + 1.7863430567E+00 1.2621983054E+00 2.1815412779E+00 + -1.2743468445E-01 -4.0341562478E-02 1.5847994296E-01 + 2.2429931572E-01 5.7471924673E-01 3.2730772009E-01 + 1.8231371634E-02 6.9053507642E-02 1.5426323067E-01 + -3.1534017855E-02 -6.4228209890E-02 -1.0650153797E-01 + -3.6195976913E-02 -3.1754601918E-02 9.0698937964E-03 + 1.0147118670E-02 5.3105946154E-02 5.0530110793E-02 + -1.5444427217E-02 2.8800979261E-02 7.2349493077E-03 + 9.5663489299E-03 5.1822160941E-02 -7.7177219493E-02 + 3.5788362343E-02 1.1945507005E-03 8.8830843618E-03 + -9.2719568709E-01 5.8477970331E-01 -1.7913435560E-01 + 8.6858139588E-01 -6.9487932943E-01 3.3279315659E-01 + 4.5283584938E-02 -1.1487443013E-01 4.2488356315E-02 + -3.7223052609E-03 -9.3473960744E-02 -1.5544735850E-02 + 2.7831015651E-02 3.4754580228E-02 1.4545266974E-02 + 4.8402954948E-02 5.2679657290E-03 -2.3981481649E-02 + -1.0012051858E-02 -1.1245776241E-01 1.3887277243E-01 + -4.7943833678E-02 8.1351271632E-03 5.9410437126E-02 + -3.7823773042E-02 -1.1318994434E-02 1.6005019429E-02 + 3.5090704037E-02 -4.4295949028E-03 4.3687710592E-02 + 2.1180821655E-01 4.2759606903E-02 8.1803333707E-02 + -9.0666078986E-03 1.4914261413E-02 3.4392293445E-02 + 7.2523537665E-03 6.9751295070E-03 -3.0744500480E-02 + -3.5266066200E-02 -4.2098473462E-02 -1.3893313903E-01 + -1.5640774694E-01 1.6738510238E-01 -1.0608649047E-01 + 4.9365433609E-02 3.2234535910E-02 -1.2067497471E-01 + 1.9605630324E-02 -2.1866154756E-02 3.8131398850E-02 + 3.3242278177E-02 9.1228034738E-02 7.1683972677E-02 + -2.2203317589E-01 1.3776299188E-01 9.8184797681E-02 + -3.1178579907E-02 -7.1555713996E-02 3.0203977475E-02 + -2.4180565270E-02 -3.8230680479E-02 -4.3118288629E-02 + 1.4023699103E-01 -5.5931463743E-02 1.0834556480E-01 + -1.2919260863E+00 -5.9920652828E-01 5.5429315707E-01 + -7.2941838080E-02 -1.0180197090E-01 1.1090967972E-01 + -1.2847839795E-01 1.9993875426E-01 -2.0236004260E-02 + 7.4042104400E-02 -1.7769379242E-01 -1.6200777458E-01 + -6.1791550031E-02 -1.9083403319E-01 -9.3979166867E-02 + -2.6458613467E-02 -2.3594599140E-01 -1.4459057847E-01 + -1.2412349818E-01 2.5100994039E-01 -5.3329299765E-02 + -2.3710747322E-02 -7.7107151448E-02 1.2531491498E-01 + -3.8617347942E-01 -8.0752404832E-02 -5.4227272065E-03 + 1.8929190010E-01 -2.0969794705E-01 3.1612387199E-02 + 1.1432128914E-02 1.2016028691E-01 1.3461730778E-01 + -6.8392611215E-03 4.7164878042E-02 -4.9538934989E-02 + -2.0079770111E+00 -1.1812662376E+00 -2.5367911902E+00 + 2.2990102059E-01 -4.2575943867E-02 -9.4468753418E-02 + 7.1737289990E-02 -1.2377358106E-01 -1.3900371756E-01 + 1.1195065239E-01 -4.2489880048E-01 -6.6202772034E-02 + -8.2134211955E-02 -9.9671310697E-02 -2.1141581491E-01 + -3.0956847742E-02 -2.0238067170E-02 -1.4797355706E-02 + 1.3282570084E-03 -1.1477031318E-01 -1.0841664162E-01 + 1.5123942867E+00 7.4177760131E-01 -6.0793640305E-01 + 1.2748973618E-01 1.2471836006E-02 -7.1286026757E-02 + 2.6798364417E-01 -1.3067869391E-01 3.6476506895E-01 + -1.7179375827E-01 -3.1740697245E-02 1.2304289218E-01 + -1.9089353348E-02 -1.2612970701E-01 7.9863043886E-02 + 1.5380100852E-01 1.1635990127E-01 -7.8313619670E-02 + -1.5353786262E-01 -2.3504241909E-02 -1.5561664554E-01 + 5.2508936405E-02 6.6501503751E-02 5.9448740978E-02 + -6.9557856547E-02 6.8879018833E-02 3.1813986515E-02 + -3.1488318139E-02 7.2952026277E-03 -1.0154445783E-01 +:STRIO: + -2.4642908834E+02 1.6400019632E+01 1.0850428553E+01 + 1.6400019632E+01 -1.4657049446E+02 3.3206138846E+01 + 1.0850428553E+01 3.3206138846E+01 -2.4889160886E+02 +:STRESS: + -2.8164585486E+02 -1.8893234950E+01 -1.5599734066E+01 + -1.8893234950E+01 -2.6635468024E+02 -3.4225491917E+01 + -1.5599734066E+01 -3.4225491917E+01 -3.0289942643E+02 +:PRESIO: 2.1396373055E+02 +:PRES: 2.8363332051E+02 +:PRESIG: 2.1663827719E+02 +:MIND: +H - H: 7.2501218241E-01 +O - O: 2.4191612723E+00 +H - O: 1.1244107052E+00 +:MDSTEP: 69 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 50000 +:TIO: 49500.4292637345 +:TEN: -2.4700588923E+01 +:KEN: 2.3223486191E-01 +:KENIG: 2.3513779768E-01 +:FEN: -2.4932823785E+01 +:UEN: -2.4698988426E+01 +:TSEN: -2.3383535944E-01 +:TENX: -2.4697855058E+01 +:R: + 1.1134069936E+01 2.0704108038E+00 1.1759637393E+00 + 4.0589382578E+00 3.0163469804E+00 1.1485603643E+01 + 1.0974933722E+01 8.9374654073E-01 8.4454631727E+00 + 9.5608175340E+00 4.6307691576E+00 8.4384132080E+00 + 4.9676701700E+00 7.1285750152E+00 1.0730152049E+01 + 5.4728525730E+00 5.2766772376E+00 1.0641937358E+01 + 9.4057778879E+00 6.5482666455E+00 1.0555572650E+01 + 5.0204580399E+00 9.3570201765E+00 1.1229721542E+01 + 1.0624162733E+01 9.5144859761E+00 9.5025077303E+00 + 9.2018619267E+00 8.3575433789E-01 1.1642343934E+01 + 3.6592430651E+00 1.3658293319E+00 9.4135326194E-01 + 8.9510233526E+00 1.4234372340E+00 1.8942527292E+00 + 3.5589009166E+00 4.9807986422E+00 4.0724399442E+00 + 7.4931190326E+00 5.3629127050E+00 2.7384324547E+00 + 4.2356354929E+00 8.6796568307E+00 1.1939963174E+01 + 1.1662188474E+01 5.7572466735E+00 1.1399183419E+00 + 1.4690591445E+00 3.1588920098E-01 2.5570191446E+00 + 6.6643125557E+00 8.7982450508E+00 7.4330727557E-01 + 2.0690697158E+00 1.0713606076E+01 6.5182227915E+00 + 6.5372847592E+00 2.2149768636E+00 4.4599173618E+00 + 4.9572413264E+00 3.4078857284E-01 5.3818387559E+00 + 3.0005940803E+00 4.0582011716E+00 5.0692316839E+00 + 3.8534108534E+00 5.7155737683E+00 4.4868008292E+00 + 8.5349872152E+00 5.1177184344E+00 6.6873906834E+00 + 1.1240433031E+01 9.6346933802E+00 7.1580875885E+00 + 3.7111134625E+00 8.2909232659E+00 6.4312303766E+00 + 5.9149604490E+00 9.4406697339E+00 6.1590837435E+00 + 2.6086882920E+00 9.3471701636E+00 2.7921795140E+00 + 6.5562272722E-01 1.0023477155E+01 5.2871748848E-01 + 1.1494497964E+01 1.0151673691E+01 8.2919693544E+00 + 2.0088986637E+00 3.6705304040E+00 8.8315991133E+00 + 2.5575663402E+00 3.2519034855E+00 9.0270527886E+00 + 8.2944842329E+00 2.6704274558E+00 9.6609295363E+00 + 8.5414110624E+00 5.4741246448E+00 1.0499950321E+01 + 1.4817780498E+00 8.6707033906E+00 9.0215285133E+00 + 9.4148195451E+00 6.5484124204E+00 8.3792493646E+00 + 7.8521887451E-01 1.1082308296E+01 1.7612297541E+00 + 7.2864132766E+00 8.3823429579E-01 1.7287314947E+00 + 6.1299155051E+00 1.1851137540E+01 5.8413688322E-01 + 9.8300607757E+00 1.3991070321E+00 3.2281630600E+00 + 2.5966826724E+00 3.7132359899E-01 2.6036602006E+00 + 7.9252918509E+00 2.8552007857E+00 1.7961275578E+00 + 2.2665750713E-01 6.0657351380E+00 3.6581452096E+00 + 6.9284128212E+00 7.4924706649E+00 2.8739112882E+00 + 1.0986190108E+01 5.6285443251E+00 6.0536823151E+00 + 1.0033315455E+01 7.1252648264E-01 6.2944959506E+00 + 3.2410062723E+00 1.0269969256E+01 6.1605945583E+00 + 8.5493189228E+00 9.1763054906E+00 9.5999269281E+00 + 3.8470548649E+00 1.4925038947E+00 7.9755595953E+00 + 3.1468464976E+00 2.9623397623E+00 6.0153762640E+00 + 9.9276415140E+00 3.1318361987E+00 7.1589365669E+00 + 1.1681744067E+01 5.0360391300E+00 6.6697687872E+00 + 6.7461926384E+00 7.7574186999E+00 4.8375763789E+00 + 6.2374900361E+00 7.1603695070E+00 6.1919644538E+00 + 2.8822011031E-01 3.6989002441E-01 6.2644594750E-01 + 3.7084597085E+00 1.1849597248E+01 2.4911195602E-01 + 8.0660022040E+00 1.1607485526E+01 1.1566111884E+01 + 1.1435030034E+01 4.4894061536E+00 3.8161739252E-01 + 3.7343677734E+00 3.8305543579E+00 7.9046753733E-01 + 7.2746210525E+00 4.1676669160E+00 1.8791895682E-01 + 2.9066158188E-01 8.3710859740E+00 6.7026368876E-01 + 2.6240577277E+00 7.8074302763E+00 6.5025252158E-01 + 7.9858519761E+00 7.3974794478E+00 1.1958410313E+01 + 1.2000188755E+01 1.1603227614E+01 5.1707678244E+00 + 4.4610026860E+00 1.1955670820E+01 4.7306149886E+00 + 7.3934150040E+00 1.5686845514E-01 5.0104929334E+00 + 1.1680698891E+01 3.8526655185E+00 4.6158175095E+00 + 3.7949373186E+00 3.6270424478E+00 3.2541336272E+00 + 8.2127767719E+00 4.6779236344E+00 5.1136011067E+00 + 5.0524431458E-01 8.1050217183E+00 4.8597556760E+00 + 4.1174446223E+00 8.9136469422E+00 4.1400233263E+00 + 7.6949035442E+00 8.2156353239E+00 4.4249799170E+00 + 2.6840776338E-02 1.1791830076E+01 9.8609470936E+00 + 4.9937325368E+00 6.0245708419E-01 7.5068981732E+00 + 9.1309020749E+00 2.5208986512E-01 7.7691014042E+00 + 1.1833139441E+01 3.5180945438E+00 8.4857449373E+00 + 3.8989474201E+00 4.4656170178E+00 8.0177696090E+00 + 7.3922342065E+00 4.1087337463E+00 9.0075015860E+00 + 5.2271188861E-01 6.8028862828E+00 8.4284371307E+00 + 4.4712701603E+00 7.7852334618E+00 8.3844363945E+00 + 7.8305222757E+00 8.1161586021E+00 8.3357404592E+00 +:V: + -4.9904150934E-03 -2.1981561820E-03 8.9146166524E-03 + 1.9342122476E-03 2.7277759982E-03 -9.8209771065E-03 + 9.6797937917E-03 7.9494701347E-03 -1.1563800285E-02 + -1.4298239686E-02 3.1397195448E-03 -6.2443961650E-03 + 7.2902706320E-04 9.5543271844E-03 -5.0900665730E-04 + -8.7582846130E-03 -4.2062188559E-03 -1.3586128742E-03 + 6.9315930365E-03 -9.0258540267E-03 -9.3397656675E-03 + 5.3950106014E-03 -1.3286202133E-05 -3.9734493761E-03 + 1.1157444138E-02 3.2516127719E-03 -9.5236460572E-03 + -7.4929247984E-03 2.1318157416E-03 -1.0492339423E-02 + -3.7760883286E-05 3.0716544112E-03 -6.0530103520E-03 + 6.2605763615E-03 2.1500471743E-03 -1.0887062228E-02 + 1.1435278323E-02 2.3055062179E-03 -5.0841590720E-04 + 1.3303402100E-02 -4.0317227487E-03 5.9577861180E-04 + -1.0233509462E-02 1.3226257166E-02 -1.3408317613E-02 + -1.5465573777E-03 -1.1103283134E-02 -7.5335155409E-03 + -1.0218659637E-02 1.0867669547E-02 -4.9483473706E-04 + -7.2176547116E-03 -4.5670474980E-04 -5.3461248657E-03 + 6.3294165665E-03 -9.4571005357E-03 -4.7056782862E-03 + 8.5578738674E-03 1.1101211558E-03 -9.2112542909E-03 + -1.0108939168E-02 3.2613494805E-03 -4.7469012753E-03 + 9.4250409512E-03 -4.5561423795E-03 -5.5741093259E-03 + 1.1604809857E-03 4.7347244333E-03 -7.4319331741E-03 + 5.4643491543E-03 1.9380422127E-03 8.1450289070E-03 + -2.3912902076E-03 -1.1821213113E-03 -1.2247364805E-03 + -3.7888750359E-03 -1.1788314425E-03 8.3379581288E-03 + -8.1171651912E-03 1.3107810603E-03 -3.8621048349E-03 + 1.1530980403E-02 -3.5660239801E-03 1.5792539056E-02 + -1.2416391602E-02 -2.7320554067E-03 1.4926706980E-03 + 1.3065179462E-02 -9.9588646101E-03 -1.6496037993E-02 + 6.7934748984E-03 3.2068979776E-03 -1.3688709339E-02 + -2.0194278652E-03 -2.3076144141E-03 -4.2833733697E-03 + 3.3124641542E-03 -5.6662330890E-03 -2.4785582642E-03 + -1.2898061107E-02 -6.7514472083E-03 -1.1819496287E-03 + -8.5631414361E-03 6.6700240286E-03 -1.0391069247E-02 + 6.2426727490E-03 -7.5150906711E-04 -1.1920972519E-02 + 2.3118534907E-03 -4.0497430442E-03 -2.6821266644E-03 + 1.2662852861E-02 8.1159260016E-03 -6.2592272988E-03 + -1.0217237041E-02 3.5404927887E-03 -7.7772670015E-03 + -5.6685974638E-03 -3.8699793236E-03 1.5426749189E-03 + -4.3943120308E-03 -1.3189245591E-02 -3.0827320635E-03 + -1.0409600745E-03 5.3230524963E-03 -4.0637634785E-03 + -1.4462694394E-03 -7.0140053925E-04 9.8399694321E-04 + 9.5641647836E-03 -1.5186650874E-03 -1.0527814800E-02 + 1.0959902134E-02 -1.3121771780E-03 9.3786746408E-03 + -2.2219411909E-03 1.0436398947E-02 -6.1238262900E-03 + -5.4544956112E-03 -4.2954665976E-03 -4.6669677599E-03 + 3.0563392310E-03 -6.7835143536E-03 1.0401187396E-02 + 5.5693389007E-03 -8.1270343084E-03 8.5715949190E-03 + -1.0265127427E-03 1.1168306615E-03 -9.4070613364E-03 + 5.8764685724E-03 3.8310202925E-04 1.2932153743E-03 + -2.8979280032E-03 -8.3986068161E-03 -3.2722692959E-03 + 4.0125789295E-04 -2.2053152650E-03 -3.8535494746E-04 + -6.5071343880E-03 -4.5053394150E-04 -1.6503838934E-03 + 1.1093203651E-03 1.4846728186E-03 1.2439391894E-03 + -2.8935396474E-04 -1.6442832535E-03 -2.3058057122E-04 + -8.5166491206E-04 -1.3295069499E-03 -1.4458471477E-03 + -2.3451258427E-03 2.8086350790E-03 1.4254896441E-03 + -1.2754757606E-03 7.9641709097E-04 2.9770181148E-03 + -2.3915129772E-03 2.0829592118E-04 2.8655295892E-04 + 2.2912229468E-04 1.3002962163E-04 1.2727082054E-03 + -4.7058556348E-03 -1.2330186750E-03 1.8324429994E-03 + -2.1154899694E-03 -2.1697448041E-03 9.9950145827E-04 + 1.6789396960E-04 -1.1974658227E-03 3.3230290412E-03 + 3.7552814811E-04 -1.4043479353E-04 8.6602241061E-04 + -1.7660920638E-03 1.5481571347E-04 2.4077179822E-03 + -1.1598928954E-03 -1.0185152159E-03 1.3514375873E-03 + -1.3067749128E-05 -6.7808021934E-04 -3.0726285583E-03 + 1.1872867206E-04 1.3422428561E-03 1.6722907313E-03 + 1.5164179698E-03 4.6079830401E-04 2.8993411427E-03 + -1.9925890963E-04 3.5710226271E-03 -1.8984647721E-03 + 1.3177443804E-03 1.6252795811E-03 3.3908123995E-05 + 1.6726411118E-03 -8.9400978271E-04 5.9694264479E-03 + 3.2943600067E-03 2.1538290086E-03 -1.2193609585E-03 + 3.7781966732E-03 1.1363002649E-03 -8.9242313129E-04 + 1.7514814598E-04 -2.6815408927E-03 2.8897404493E-04 + 1.4947630809E-04 2.4660960690E-03 -6.8294137351E-04 + -2.4864850066E-03 8.3300858631E-04 2.0184487699E-03 + 1.8632858244E-03 -3.1785580154E-03 1.1356436661E-03 + 1.4000171751E-03 -4.5369763220E-04 7.8907004359E-04 + -4.8132798920E-04 2.8252502842E-04 4.0443351843E-04 +:F: + -9.7282937677E-02 1.2068687532E-01 1.2425573742E-01 + 6.4993779685E-02 -2.1298836209E-01 -3.1728586337E-01 + 6.8752248931E-02 2.0686829198E-01 -1.4641337108E-01 + 5.5838933684E-02 8.5407277377E-02 4.9305338064E-03 + -7.3865170753E-02 -1.3021682356E-02 7.2781297192E-02 + 1.4888348603E-02 -9.0819130475E-02 2.9872213344E-02 + 1.9184120058E-01 2.0797808235E-01 -1.1164124116E-02 + 9.2254336142E-02 1.3986337344E-01 -1.1093202492E-01 + -3.9743695269E-03 -1.6032115876E-01 7.8895205969E-02 + 2.4984317994E-01 3.6014784457E-01 2.4691452441E-02 + 2.6306670953E-02 2.0843680440E-01 1.0455373747E-01 + 1.2865262110E-01 -1.5226216693E-02 -8.3041448336E-02 + -8.4747076402E-02 1.8274589259E-01 -1.3747772559E-01 + 4.7598569886E-02 -4.1439400186E-02 1.8594831872E-02 + -1.1907829150E-01 -8.0631215665E-02 1.1340424822E-01 + 8.0118039422E-02 3.3601645150E-01 2.8522192510E-01 + -2.0007408181E-01 1.6488073931E-01 1.0035990614E-01 + -4.5507869427E-02 7.5012001816E-02 1.4658240843E-01 + -2.9688080520E-01 6.7565000752E-02 4.0917231080E-02 + 1.0790909523E-02 -6.6730706142E-03 -1.5917337924E-02 + 4.4670952376E-01 2.9697831694E-01 2.4376701100E-01 + -2.1143104457E-01 2.1597336144E-02 1.9923234837E-01 + 1.3514061909E-01 3.1732125880E-01 1.4153124934E-01 + 1.0636003425E-01 1.3672571412E-01 3.2000541285E-01 + -8.2967918662E-02 -1.5194388401E-01 -2.3684911298E-01 + -1.6049110767E-02 7.3869830752E-02 -5.4289074725E-04 + -4.9660655905E-02 -5.1792323666E-02 -3.8380363226E-02 + -1.4717025017E-01 -4.7150148390E-02 -9.3451252625E-02 + 3.0116257641E-02 -2.3857346045E-02 -3.0178988866E-02 + 8.8834278518E-02 1.4330912233E-01 8.9354856018E-02 + -2.4540930296E-01 1.6849141596E-01 -7.2466307428E-02 + 2.3505283822E-01 -2.0324395928E-01 1.0619678609E-01 + 1.6179371786E-01 -1.5225401938E-01 5.1443118616E-02 + -5.8270166366E-03 -1.1185385288E-01 -2.0205403332E-02 + -4.9794833345E-02 2.1258532153E-02 -4.7376613070E-02 + 1.4728208879E-02 -4.2171972962E-02 -2.6616245103E-02 + 6.8570172832E-02 -3.4630820855E-01 2.4067862301E-01 + -9.6343288445E-02 -1.0087694076E-03 4.6503770980E-02 + -1.5986646003E-01 4.4278207376E-02 1.3215068576E-01 + 1.1900669430E-02 1.6570391688E-02 6.1906870161E-02 + 2.6312825547E-01 1.8960920319E-02 -2.9878825619E-04 + -2.0804178755E-03 3.2967600858E-02 1.4660352253E-01 + -1.0834641235E-01 4.7483910841E-02 1.6537707793E-02 + -8.0270824856E-02 -1.5373076948E-01 -3.5154962869E-01 + -2.4526730480E-01 1.8315483500E-01 -1.6899339601E-01 + 1.0072772117E-01 9.6773672544E-02 -2.5397560562E-01 + 1.7034895197E-01 -5.0700261159E-02 -7.2211728809E-02 + 1.4946660301E-01 -7.6780213365E-03 1.0725688406E-01 + -3.9177560412E-01 2.7097456390E-01 9.3941379813E-02 + 5.3173297726E-02 -1.0468064550E-01 1.5017662764E-01 + -6.2101688835E-02 -1.3819115993E-01 -1.8616433910E-02 + 6.6610987581E-02 -1.3555689025E-01 2.0916164775E-01 + -5.3890242595E-01 -2.2827841028E-01 2.7013727639E-01 + -5.9201995226E-02 -1.6435904746E-02 1.4292452844E-01 + -6.3585207253E-02 2.7271995863E-01 -1.3538667896E-01 + 1.9262852465E-01 -2.4379175170E-01 -1.7724670998E-01 + -3.0003315025E-01 -3.0535797870E-01 4.3623799730E-02 + -7.4411412977E-02 -4.3380649242E-01 -3.0601589823E-01 + -1.1693998529E-01 3.2094667231E-01 3.2492306715E-01 + -6.5464328027E-02 -2.0953791894E-02 -4.3379464472E-02 + -1.4332934197E-01 -3.3407512908E-01 -8.9049370066E-03 + 1.0328176879E-01 -5.9516542627E-02 -4.2563923454E-02 + 3.9180490047E-02 8.3217343269E-02 6.0002253154E-02 + 6.6987757521E-02 3.8218871486E-02 1.6384139441E-02 + -3.8974900348E-01 -2.1136364060E-01 -6.0047836659E-01 + 7.3755931171E-02 9.0015704015E-02 -1.6386442716E-01 + 5.3406811278E-02 -6.3351987212E-02 -5.7574981000E-02 + 1.6444007255E-01 -2.9512317050E-01 -2.8091343259E-01 + -2.2727697303E-01 -2.4168594999E-01 -3.0018157012E-01 + -9.1767164247E-02 -1.0296793887E-01 -2.5431688956E-03 + 5.5796587095E-02 -6.4246357421E-02 -7.2623107790E-02 + 9.5603307198E-01 3.7520235397E-01 -1.0518087747E-01 + 3.0061991541E-01 -3.1080676871E-02 1.8429206891E-02 + 1.3863042714E-01 -3.1156659931E-01 2.4635598251E-01 + -2.3226289012E-01 -4.6970884420E-02 1.7883737396E-01 + 1.3111052684E-01 -2.3227944507E-02 8.5487093390E-02 + 3.2826375633E-02 -9.2383273939E-02 -6.0865569270E-02 + -2.4073479299E-01 6.6621222302E-03 -1.8453619656E-01 + 2.3082583024E-02 9.1058543821E-02 2.7043231158E-02 + 3.7209409944E-03 1.0013030109E-01 7.4406557598E-02 + -5.0611352545E-02 4.4930758177E-02 -1.9385977650E-01 +:STRIO: + -2.4407903308E+02 1.6665418457E+01 1.3120709516E+01 + 1.6665418457E+01 -1.4788130926E+02 3.4292685860E+01 + 1.3120709516E+01 3.4292685860E+01 -2.4849891974E+02 +:STRESS: + -2.2354195534E+02 -6.1029831801E+00 -1.7343825573E+00 + -6.1029831801E+00 -2.6655394383E+02 -2.8998677507E+01 + -1.7343825573E+00 -2.8998677507E+01 -2.3323840491E+02 +:PRESIO: 2.1348642069E+02 +:PRES: 2.4111143469E+02 +:PRESIG: 2.1615500095E+02 +:MIND: +H - H: 7.1727739084E-01 +O - O: 2.4005927946E+00 +H - O: 1.1314816383E+00 +:MDSTEP: 70 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49894.2188301602 +:TEN: -2.4698372091E+01 +:KEN: 2.3408235428E-01 +:KENIG: 2.3700838371E-01 +:FEN: -2.4932454445E+01 +:UEN: -2.4698619086E+01 +:TSEN: -2.3383535944E-01 +:TENX: -2.4698217862E+01 +:R: + 1.1113175668E+01 2.0615880296E+00 1.2131728944E+00 + 4.0671000867E+00 3.0271483426E+00 1.1444191503E+01 + 1.1015182677E+01 9.2715081960E-01 8.3972308331E+00 + 9.5017312469E+00 4.6439711164E+00 8.4125634758E+00 + 4.9705175159E+00 7.1681140162E+00 1.0728213397E+01 + 5.4366147323E+00 5.2590457685E+00 1.0636380183E+01 + 9.4349316458E+00 6.5113700896E+00 1.0516865963E+01 + 5.0430162384E+00 9.3572906900E+00 1.1213007276E+01 + 1.0670362112E+01 9.5275793971E+00 9.4632491191E+00 + 9.1714114503E+00 8.4542152758E-01 1.1598947311E+01 + 3.6591479081E+00 1.3790357552E+00 9.1652803292E-01 + 8.9772510161E+00 1.4323062289E+00 1.8489706058E+00 + 3.6060629451E+00 4.9907722610E+00 4.0700143506E+00 + 7.5483259488E+00 5.3461188463E+00 2.7409431561E+00 + 4.1929761852E+00 8.7342457899E+00 1.1884696491E+01 + 1.1655969875E+01 5.7120444462E+00 1.1093821043E+00 + 1.4262728160E+00 3.6128149418E-01 2.5552033755E+00 + 6.6343146690E+00 8.7965281989E+00 7.2150744115E-01 + 2.0945920329E+00 1.0674596692E+01 6.4988294303E+00 + 6.5727523671E+00 2.2195589059E+00 4.4217318426E+00 + 4.9164148245E+00 3.5498670405E-01 5.3627468116E+00 + 3.0391358346E+00 4.0393821464E+00 5.0466101955E+00 + 3.8585315391E+00 5.7359212409E+00 4.4563508490E+00 + 8.5578654114E+00 5.1260630845E+00 6.7218682020E+00 + 1.1230336375E+01 9.6294439606E+00 7.1524640571E+00 + 3.6953844563E+00 8.2862130630E+00 6.4657608221E+00 + 5.8812275679E+00 9.4459777934E+00 6.1429994786E+00 + 2.6561013785E+00 9.3322917074E+00 2.8573669075E+00 + 6.0427025577E-01 1.0012106800E+01 5.3482915112E-01 + 1.1548814257E+01 1.0110762545E+01 8.2238588808E+00 + 2.0364626837E+00 3.6842039648E+00 8.7747385639E+00 + 2.5497499625E+00 3.2418734254E+00 9.0095603472E+00 + 8.3085794075E+00 2.6466063356E+00 9.6507843070E+00 + 8.4879800938E+00 5.4459031363E+00 1.0495008240E+01 + 1.4461978428E+00 8.6983768197E+00 8.9783835597E+00 + 9.4407078964E+00 6.5452018834E+00 8.3298166271E+00 + 7.9495303134E-01 1.1064730210E+01 1.7506818992E+00 + 7.3386323226E+00 8.7184410935E-01 1.7029171028E+00 + 6.0872286534E+00 1.1865903574E+01 5.5223486697E-01 + 9.8066119409E+00 1.3831180553E+00 3.2346961495E+00 + 2.5790960429E+00 3.1674438305E-01 2.5908923498E+00 + 7.9209758655E+00 2.8773229766E+00 1.7796386808E+00 + 2.2041559139E-01 6.0629408039E+00 3.6622589317E+00 + 6.9678360393E+00 7.4858232879E+00 2.8294920253E+00 + 1.1031009745E+01 5.6235362358E+00 6.0921308187E+00 + 1.0024347719E+01 7.5597414345E-01 6.2685429434E+00 + 3.2188129374E+00 1.0252061545E+01 6.1410982042E+00 + 8.5623246625E+00 9.1481936499E+00 9.6432531602E+00 + 3.8692084433E+00 1.4594764338E+00 8.0112775656E+00 + 3.1427189516E+00 2.9667214750E+00 5.9767663999E+00 + 9.9518344031E+00 3.1331011720E+00 7.1642490963E+00 + 1.1669897319E+01 5.0009407291E+00 6.6567034955E+00 + 6.7466001305E+00 7.7477540436E+00 4.8366091858E+00 + 6.2104029004E+00 7.1584653624E+00 6.1854620413E+00 + 2.9279573716E-01 3.7611871525E-01 6.3155806086E-01 + 3.7073177884E+00 1.1842716006E+01 2.4810507076E-01 + 8.0623871166E+00 1.1601889893E+01 1.1560136680E+01 + 1.1425295877E+01 4.5009110267E+00 3.8743140298E-01 + 3.7290511180E+00 3.8339467637E+00 8.0289208195E-01 + 7.2646974042E+00 4.1685234354E+00 1.8909300737E-01 + 2.9156849708E-01 8.3715266067E+00 6.7553200906E-01 + 2.6045986574E+00 7.8023062826E+00 6.5782912498E-01 + 7.9771021404E+00 7.3885178184E+00 1.1962567336E+01 + 3.0648659707E-04 1.1598279499E+01 5.1845349719E+00 + 4.4624437397E+00 1.1955027277E+01 4.7340256826E+00 + 7.3861223329E+00 1.5753600056E-01 5.0204165002E+00 + 1.1675910835E+01 3.8484287685E+00 4.6213976275E+00 + 3.7949313803E+00 3.6241477013E+00 3.2413260063E+00 + 8.2132018941E+00 4.6834117268E+00 5.1204389550E+00 + 5.1149768139E-01 8.1068999473E+00 4.8717625715E+00 + 4.1166357389E+00 8.9284175316E+00 4.1321395428E+00 + 7.7006411144E+00 8.2224763665E+00 4.4250895291E+00 + 3.3856113964E-02 1.1788118421E+01 9.8856749128E+00 + 5.0074167702E+00 6.1128589058E-01 7.5019203654E+00 + 9.1464814472E+00 2.5678209749E-01 7.7654578282E+00 + 1.1833903235E+01 3.5069821184E+00 8.4869667735E+00 + 3.8995760955E+00 4.4758033022E+00 8.0149233688E+00 + 7.3818658757E+00 4.1121856090E+00 9.0158069349E+00 + 5.3043546258E-01 6.7897489443E+00 8.4331483303E+00 + 4.4770694310E+00 7.7833838088E+00 8.3877261349E+00 + 7.8285140233E+00 8.1173418463E+00 8.3373586213E+00 +:V: + -5.1223074845E-03 -2.0722976949E-03 9.0991550783E-03 + 2.0117614702E-03 2.5160634839E-03 -1.0212771366E-02 + 9.8004702193E-03 8.2055801571E-03 -1.1777974232E-02 + -1.4285349210E-02 3.2472134209E-03 -6.2673041867E-03 + 6.5059958027E-04 9.5723561923E-03 -4.2710798158E-04 + -8.7884947453E-03 -4.3249807374E-03 -1.3328636492E-03 + 7.1689330768E-03 -8.8393293356E-03 -9.3921726615E-03 + 5.5352947411E-03 1.4633472428E-04 -4.1178917621E-03 + 1.1204034940E-02 3.0872514820E-03 -9.4756113372E-03 + -7.2504531780E-03 2.5540186038E-03 -1.0521452649E-02 + -1.1230468007E-05 3.3211252590E-03 -5.9639109153E-03 + 6.4417164115E-03 2.1480166176E-03 -1.1030461944E-02 + 1.1406424901E-02 2.5191858925E-03 -6.5919058688E-04 + 1.3420557537E-02 -4.0964717685E-03 6.1983928999E-04 + -1.0441247656E-02 1.3199100823E-02 -1.3346882637E-02 + -1.4546551127E-03 -1.0754539894E-02 -7.2296334353E-03 + -1.0492655627E-02 1.1123358669E-02 -3.8179141189E-04 + -7.2989457400E-03 -3.8017134874E-04 -5.2071024953E-03 + 6.0188981770E-03 -9.4243402478E-03 -4.6761377021E-03 + 8.6127020788E-03 1.1098846476E-03 -9.2752168210E-03 + -9.6634622991E-03 3.6217688534E-03 -4.4924257244E-03 + 9.2321731194E-03 -4.5490387123E-03 -5.3738058303E-03 + 1.3097156813E-03 5.1184113610E-03 -7.3107564342E-03 + 5.6074857616E-03 2.0993186414E-03 8.5272998204E-03 + -2.5058123275E-03 -1.3633967590E-03 -1.5087091378E-03 + -3.8233929049E-03 -1.0989928137E-03 8.3716858541E-03 + -8.2106372313E-03 1.2566999569E-03 -3.9253574461E-03 + 1.1400960568E-02 -3.6340068017E-03 1.5752126607E-02 + -1.2453580412E-02 -2.7640068771E-03 1.4611305189E-03 + 1.3240575520E-02 -9.8344698533E-03 -1.6459112133E-02 + 6.5499926266E-03 3.4133993261E-03 -1.3842825946E-02 + -1.7728249831E-03 -2.5525214543E-03 -4.1745333147E-03 + 3.5116557840E-03 -5.8613742492E-03 -2.4371376403E-03 + -1.2953653730E-02 -6.8925933527E-03 -1.2047227859E-03 + -8.6584071525E-03 6.7270955857E-03 -1.0495500175E-02 + 6.2853807276E-03 -7.9763124916E-04 -1.2014605083E-02 + 2.4063829889E-03 -4.4576840790E-03 -2.4230142060E-03 + 1.2607909321E-02 8.1485909543E-03 -6.2373096754E-03 + -1.0433158807E-02 3.6119368907E-03 -7.6638978725E-03 + -5.6877874537E-03 -3.8709645040E-03 1.6192240481E-03 + -4.1187796920E-03 -1.3242627949E-02 -3.1016457566E-03 + -1.0419475311E-03 5.3788874257E-03 -3.9099400161E-03 + -1.5746904494E-03 -6.5012889104E-04 1.0110990316E-03 + 9.5288644540E-03 -1.6932071467E-03 -1.0963131667E-02 + 1.0732769321E-02 -1.1004711937E-03 9.2359831052E-03 + -2.1254374281E-03 1.0588253760E-02 -6.4339989768E-03 + -5.2811316487E-03 -4.3744382811E-03 -4.7743473472E-03 + 3.2417514075E-03 -6.8322595995E-03 1.0570841836E-02 + 5.1505277036E-03 -7.8645000401E-03 8.7298728141E-03 + -9.7402982559E-04 1.0017510297E-03 -9.2791649116E-03 + 5.8332397207E-03 2.2689034027E-04 1.2752889000E-03 + -2.8390462101E-03 -8.5985704716E-03 -3.0509955254E-03 + -2.0014167463E-04 -2.4763784635E-03 -8.7369038389E-05 + -6.6062319633E-03 -4.6598399282E-04 -1.5015392835E-03 + 1.1056689052E-03 1.5303636916E-03 1.2302614355E-03 + -2.6398301557E-04 -1.6873174268E-03 -2.5726596406E-04 + -8.9869862113E-04 -1.3797766760E-03 -1.4455991532E-03 + -2.3682147019E-03 2.7569593020E-03 1.3870195643E-03 + -1.2975555306E-03 8.4425768667E-04 3.0353791872E-03 + -2.4129519318E-03 2.0665958201E-04 2.8156666683E-04 + 2.1041385740E-04 8.2254848258E-05 1.2775206402E-03 + -4.7126821729E-03 -1.2466766674E-03 1.8346963535E-03 + -2.1195453700E-03 -2.1679476765E-03 1.0124550320E-03 + 1.7813254888E-04 -1.1974348124E-03 3.3410209573E-03 + 3.2305711348E-04 -1.7244159850E-04 7.8510024194E-04 + -1.7645182677E-03 1.6869422437E-04 2.3957982517E-03 + -1.1574991620E-03 -1.0321325612E-03 1.3489756742E-03 + 9.5119829645E-06 -7.2321217009E-04 -3.1282059773E-03 + 8.6973216619E-05 1.3145641465E-03 1.6389162690E-03 + 1.5109474043E-03 4.4757941597E-04 2.9118534200E-03 + -1.9029083264E-04 3.5779818414E-03 -1.9159405594E-03 + 1.4580708181E-03 1.6858143567E-03 1.8975068228E-05 + 1.7221974174E-03 -9.0223923554E-04 5.9986465569E-03 + 3.3307921952E-03 2.1200590244E-03 -1.1915139741E-03 + 3.7644160612E-03 1.1357929588E-03 -8.7132519787E-04 + 1.9474007486E-04 -2.6969898000E-03 3.0287430781E-04 + 1.5589171171E-04 2.4652161425E-03 -6.9486346326E-04 + -2.5337097781E-03 8.3627979661E-04 2.0021113508E-03 + 1.8756633679E-03 -3.1812970155E-03 1.1452677646E-03 + 1.4076828367E-03 -4.4170665205E-04 8.0379235337E-04 + -4.8991030432E-04 2.9084718216E-04 3.7976463102E-04 +:F: + -9.4147502002E-02 1.2075678642E-01 1.2727055136E-01 + 5.6006170491E-02 -1.8496627758E-01 -2.9361689927E-01 + 6.3219776648E-02 1.7955369184E-01 -1.3522538608E-01 + 8.7719923805E-02 7.8442660629E-02 7.2278944180E-03 + -7.1177881595E-02 -3.5725305093E-02 7.6551091633E-02 + 5.5654692421E-03 -8.3980051486E-02 2.7198936181E-02 + 1.6993572578E-01 1.9855095997E-01 -2.7806095548E-03 + 1.1062074719E-01 1.4292168031E-01 -1.1131024252E-01 + -7.7288617934E-03 -1.5820230646E-01 8.6585042852E-02 + 2.4281863137E-01 3.6953108277E-01 1.2346843245E-02 + 2.0994913988E-02 2.0741503025E-01 1.0434279909E-01 + 1.3926559587E-01 -6.5242100959E-03 -7.8977372405E-02 + -6.2906381187E-02 1.7619249734E-01 -1.2523636590E-01 + 4.7541200388E-02 -3.9181753109E-02 1.8983628910E-02 + -1.6239605770E-01 -7.9139503068E-02 1.0860781507E-01 + 9.5690559775E-02 3.7532693203E-01 3.1653451880E-01 + -1.9886165816E-01 1.9615525530E-01 1.0400691099E-01 + -3.7506256128E-02 6.4377390945E-02 1.4475392335E-01 + -3.0646070156E-01 7.0303844491E-02 5.1129903088E-02 + 1.4043677959E-02 -3.1193739093E-03 -1.9576227799E-02 + 4.2754353119E-01 3.1375063633E-01 2.4696577232E-01 + -2.0970171648E-01 2.9453590865E-02 2.0255184233E-01 + 1.1934042299E-01 3.2217138738E-01 1.3581432980E-01 + 1.0098100796E-01 1.3251449487E-01 2.8818377281E-01 + -9.9647911757E-02 -1.5909543407E-01 -2.5569696962E-01 + -1.3086216815E-02 7.7470267708E-02 -1.0132476218E-02 + -4.7329573123E-02 -5.5047898539E-02 -4.1023013928E-02 + -1.8044700311E-01 -4.3130003183E-02 -1.1146382093E-01 + 8.8672408379E-03 -9.6566892680E-03 -3.8279321333E-02 + 1.1145536822E-01 1.6107208356E-01 1.1532599985E-01 + -2.4313627534E-01 1.7012372060E-01 -8.4874592795E-02 + 2.1870805939E-01 -2.1097720432E-01 1.2271601836E-01 + 1.6298525313E-01 -1.4547727846E-01 4.2837093196E-02 + 1.6286289801E-02 -8.1094311779E-02 -1.0143489728E-02 + -4.6606096626E-02 2.3489375435E-02 -4.9820391028E-02 + 8.1916799351E-03 -3.3160275712E-02 -3.8539766906E-02 + 7.9311448225E-02 -3.4191988936E-01 2.4083117529E-01 + -1.0787854896E-01 -9.6738737099E-03 4.5161670444E-02 + -1.3623758605E-01 5.2347108919E-02 1.3428430766E-01 + 1.9801112497E-03 1.4362180968E-02 6.0628066110E-02 + 2.6191683232E-01 -2.1287896788E-03 -7.1655989611E-03 + 9.1213612430E-03 2.0963884360E-02 1.6011610944E-01 + -1.0686251870E-01 4.9235572846E-02 2.3148761808E-02 + -6.3000209365E-02 -1.4254268438E-01 -3.3045898629E-01 + -2.4950536903E-01 2.0283524453E-01 -1.6289060204E-01 + 8.8932463375E-02 8.4023585961E-02 -2.4360133143E-01 + 1.8271799998E-01 -5.2880829124E-02 -7.8540076685E-02 + 1.5307298041E-01 -2.1366526416E-02 1.0535907086E-01 + -3.9692382687E-01 2.6257048898E-01 1.1397650502E-01 + 4.8436397269E-02 -1.0854426208E-01 1.5574638385E-01 + -6.4071901177E-02 -1.4167911279E-01 -2.4049196454E-02 + 6.2132290612E-02 -1.4764302436E-01 2.1032260874E-01 + -5.2950483770E-01 -2.3312651280E-01 2.6082013636E-01 + -6.1345235875E-02 -7.1204008958E-03 1.3460001740E-01 + -6.2189003721E-02 2.7045181742E-01 -1.4046181431E-01 + 1.8368531646E-01 -2.5130111187E-01 -1.8268359117E-01 + -3.0448777891E-01 -3.1263446142E-01 5.6844641085E-02 + -9.3092179653E-02 -4.8153023804E-01 -3.3077577162E-01 + -1.0811472987E-01 2.9863085603E-01 2.9638794651E-01 + -7.5717848191E-02 -1.6036777886E-02 -4.5985593930E-02 + -1.3521967538E-01 -3.4671759150E-01 -8.7627345552E-03 + 1.1632990721E-01 -4.9912718511E-02 -4.8647633447E-02 + 4.5666095633E-02 8.7598734655E-02 5.5180708394E-02 + 6.5781887340E-02 4.2537041854E-02 1.3825694677E-02 + -3.7357505616E-01 -2.2947206070E-01 -5.9598142349E-01 + 6.6843542568E-02 9.4835853398E-02 -1.6531322302E-01 + 5.8066485600E-02 -5.9893230329E-02 -6.7705237397E-02 + 1.5407653901E-01 -2.9428794075E-01 -2.9482553085E-01 + -2.2740618691E-01 -2.3771450079E-01 -2.8148167680E-01 + -8.6903246206E-02 -1.1389651544E-01 -1.5913001900E-02 + 8.3726956782E-02 -7.7380299248E-02 -4.5878329824E-02 + 9.2961999272E-01 3.6735467652E-01 -1.0716407362E-01 + 2.8432086529E-01 -2.4721597553E-02 -7.7732551450E-03 + 1.5291067469E-01 -3.0795968859E-01 2.2716940402E-01 + -2.1501715084E-01 -3.6382651061E-02 1.7781656307E-01 + 1.3275067362E-01 -1.4235780055E-02 9.0671828021E-02 + 4.7396153277E-02 -8.5407766927E-02 -6.1040181330E-02 + -2.5681881697E-01 -1.6518224234E-02 -1.8067711133E-01 + 2.6058992407E-02 8.3611472694E-02 3.2170679817E-02 + 1.0209907015E-02 9.8984299111E-02 7.9772702883E-02 + -3.7835320363E-02 5.3190749345E-02 -1.8029674749E-01 +:STRIO: + -2.4507308913E+02 1.7032019167E+01 1.4783777871E+01 + 1.7032019167E+01 -1.4972519012E+02 3.5601514016E+01 + 1.4783777871E+01 3.5601514016E+01 -2.5075601288E+02 +:STRESS: + -2.2069418924E+02 -4.7596422223E+00 -2.0369195041E+00 + -4.7596422223E+00 -2.6641916253E+02 -2.9338407456E+01 + -2.0369195041E+00 -2.9338407456E+01 -2.3152112580E+02 +:PRESIO: 2.1518476405E+02 +:PRES: 2.3954482586E+02 +:PRESIG: 2.1787457360E+02 +:MIND: +H - H: 7.1712021767E-01 +O - O: 2.3821069859E+00 +H - O: 1.1423239080E+00 +:MDSTEP: 71 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50382.0036837947 +:TEN: -2.4695833222E+01 +:KEN: 2.3637083238E-01 +:KENIG: 2.3932546778E-01 +:FEN: -2.4932204054E+01 +:UEN: -2.4698368694E+01 +:TSEN: -2.3383535944E-01 +:TENX: -2.4698668967E+01 +:R: + 1.1091717291E+01 2.0532764773E+00 1.2511980527E+00 + 4.0755720542E+00 3.0371504843E+00 1.1401161644E+01 + 1.1055966702E+01 9.6159253128E-01 8.3480796467E+00 + 9.4427023430E+00 4.6576180101E+00 8.3865934155E+00 + 4.9730495060E+00 7.2077218854E+00 1.0726620603E+01 + 5.4001868845E+00 5.2409171089E+00 1.0630916875E+01 + 9.4650525957E+00 6.4751806427E+00 1.0477915586E+01 + 5.0662253772E+00 9.3582301122E+00 1.1195673682E+01 + 1.0716800772E+01 9.5400122193E+00 9.4241607732E+00 + 9.1419131884E+00 8.5687166521E-01 1.1555349673E+01 + 3.6591502085E+00 1.3932893077E+00 8.9204200840E-01 + 9.0042852332E+00 1.4411976254E+00 1.8030498401E+00 + 3.6532123706E+00 5.0016279631E+00 4.0669895753E+00 + 7.6040838885E+00 5.3290419512E+00 2.7435574562E+00 + 4.1493043894E+00 8.7887906217E+00 1.1829607482E+01 + 1.1650160986E+01 5.6683251837E+00 1.0801417469E+00 + 1.3823029858E+00 4.0786018568E-01 2.5538623883E+00 + 6.6039628675E+00 8.7951016897E+00 7.0025352192E-01 + 2.1188356191E+00 1.0635683042E+01 6.4795592006E+00 + 6.6084969456E+00 2.2241536947E+00 4.3832273216E+00 + 4.8773411659E+00 3.7073435250E-01 5.3446941461E+00 + 3.0769282234E+00 4.0205884701E+00 5.0247995813E+00 + 3.8642399424E+00 5.7578941993E+00 4.4263534870E+00 + 8.5813514477E+00 5.1350761775E+00 6.7578967404E+00 + 1.1219714287E+01 9.6234204414E+00 7.1456131670E+00 + 3.6795005998E+00 8.2818364914E+00 6.5004497747E+00 + 5.8470726452E+00 9.4510604743E+00 6.1266278099E+00 + 2.7029545654E+00 9.3171231972E+00 2.9224224234E+00 + 5.5265310378E-01 1.0000623587E+01 5.4079851693E-01 + 1.1603974679E+01 1.0070359593E+01 8.1558808945E+00 + 2.0630558018E+00 3.6987533272E+00 8.7171428262E+00 + 2.5429081363E+00 3.2307985370E+00 8.9925366005E+00 + 8.3235195675E+00 2.6219640036E+00 9.6407786129E+00 + 8.4343066954E+00 5.4171347898E+00 1.0489989342E+01 + 1.4101879613E+00 8.7263248646E+00 8.9347488351E+00 + 9.4667887993E+00 6.5418173861E+00 8.2799093098E+00 + 8.0511551001E-01 1.1045450940E+01 1.7411956072E+00 + 7.3906589339E+00 9.0560908395E-01 1.6771597051E+00 + 6.0436512825E+00 1.1881002026E+01 5.2076967058E-01 + 9.7830325867E+00 1.3671008344E+00 3.2415512492E+00 + 2.5626274706E+00 2.6182991379E-01 2.5780149416E+00 + 7.9166767425E+00 2.8996749044E+00 1.7637990998E+00 + 2.1363753398E-01 6.0603596937E+00 3.6665052541E+00 + 7.0072000898E+00 7.4784707631E+00 2.7832651044E+00 + 1.1074931593E+01 5.6194453270E+00 6.1300479603E+00 + 1.0015741754E+01 8.0007307297E-01 6.2412978799E+00 + 3.1973404253E+00 1.0233800199E+01 6.1211189431E+00 + 8.5761226139E+00 9.1198144917E+00 9.6873295519E+00 + 3.8896408426E+00 1.4274780482E+00 8.0477405816E+00 + 3.1387929515E+00 2.9706225150E+00 5.9386535798E+00 + 9.9758723422E+00 3.1337121903E+00 7.1694810058E+00 + 1.1658270053E+01 4.9649437876E+00 6.6445423182E+00 + 6.7445378120E+00 7.7369433226E+00 4.8368539877E+00 + 6.1828678957E+00 7.1565166234E+00 6.1795493146E+00 + 2.9736208451E-01 3.8254349175E-01 6.3661808696E-01 + 3.7062770245E+00 1.1835646044E+01 2.4698481037E-01 + 8.0585715169E+00 1.1596077154E+01 1.1554159273E+01 + 1.1415448985E+01 4.5122014503E+00 3.9308565125E-01 + 3.7236392279E+00 3.8375349123E+00 8.1556488617E-01 + 7.2546701032E+00 4.1693756342E+00 1.9024702735E-01 + 2.9240134145E-01 8.3717660797E+00 6.8082658030E-01 + 2.5850919771E+00 7.7971224112E+00 6.6542229496E-01 + 7.9683269928E+00 7.3795542609E+00 1.1966781569E+01 + 1.0643736546E-03 1.1593326894E+01 5.1983923033E+00 + 4.4636738110E+00 1.1954245025E+01 4.7371064130E+00 + 7.3788254823E+00 1.5826326532E-01 5.0303020514E+00 + 1.1671128370E+01 3.8441315630E+00 4.6269712109E+00 + 3.7950159663E+00 3.6210627310E+00 3.2282687609E+00 + 8.2134958904E+00 4.6887928119E+00 5.1271521165E+00 + 5.1773724273E-01 8.1087224278E+00 4.8838316799E+00 + 4.1158712454E+00 8.9432306788E+00 4.1241818035E+00 + 7.7069592742E+00 8.2295741001E+00 4.4251368081E+00 + 4.1080377616E-02 1.1784370114E+01 9.9105455509E+00 + 5.0212724415E+00 6.1998631452E-01 7.4970464084E+00 + 9.1620273008E+00 2.6148091326E-01 7.7618970481E+00 + 1.1834749606E+01 3.4957950913E+00 8.4882491853E+00 + 3.9002363756E+00 4.4860001019E+00 8.0120242870E+00 + 7.3712847981E+00 4.1156483374E+00 9.0240555926E+00 + 5.3822038852E-01 6.7765824452E+00 8.4379065192E+00 + 4.4829092686E+00 7.7815813099E+00 8.3910823705E+00 + 7.8264715628E+00 8.1185634065E+00 8.3388804575E+00 +:V: + -5.2539205324E-03 -1.9477234858E-03 9.2932668773E-03 + 2.0801726709E-03 2.3362433405E-03 -1.0584842049E-02 + 9.9193399676E-03 8.4368122686E-03 -1.1987423723E-02 + -1.4245739139E-02 3.3492856694E-03 -6.2904332504E-03 + 5.7471742206E-04 9.5720092635E-03 -3.4097282576E-04 + -8.8344359233E-03 -4.4390496482E-03 -1.3109173138E-03 + 7.3861559148E-03 -8.6693987199E-03 -9.4420629947E-03 + 5.6989773544E-03 3.0903003125E-04 -4.2649250806E-03 + 1.1254521235E-02 2.9266792202E-03 -9.4249257793E-03 + -7.0210417481E-03 2.9884534933E-03 -1.0571752213E-02 + 9.9833271814E-06 3.5721969180E-03 -5.8791141736E-03 + 6.6386904665E-03 2.1567410069E-03 -1.1175951088E-02 + 1.1409626421E-02 2.7275034686E-03 -7.9715420058E-04 + 1.3546919098E-02 -4.1611769644E-03 6.4496344510E-04 + -1.0702861271E-02 1.3182332184E-02 -1.3300086892E-02 + -1.3455376242E-03 -1.0368359825E-02 -6.8959685764E-03 + -1.0770259762E-02 1.1419493009E-02 -2.6507277857E-04 + -7.3760269914E-03 -3.1588961023E-04 -5.0727732231E-03 + 5.7017750363E-03 -9.3951698808E-03 -4.6381166081E-03 + 8.6774541327E-03 1.1140867967E-03 -9.3496270203E-03 + -9.2454761171E-03 4.0052362183E-03 -4.2367846437E-03 + 9.0475569871E-03 -4.5354895548E-03 -5.1730188838E-03 + 1.4421779815E-03 5.5113877099E-03 -7.2006438544E-03 + 5.7477406263E-03 2.2579136734E-03 8.8783760171E-03 + -2.6426305898E-03 -1.5531116103E-03 -1.8140018698E-03 + -3.8575570012E-03 -1.0154977531E-03 8.4004269643E-03 + -8.3067623396E-03 1.1998041367E-03 -3.9937201975E-03 + 1.1236958012E-02 -3.6990054837E-03 1.5699344019E-02 + -1.2523834716E-02 -2.7812984149E-03 1.4214093885E-03 + 1.3450115181E-02 -9.6988464060E-03 -1.6407834554E-02 + 6.3116745436E-03 3.6240279723E-03 -1.4020534856E-02 + -1.5453437916E-03 -2.8083911840E-03 -4.0496206706E-03 + 3.7151043510E-03 -6.0533185506E-03 -2.4068013210E-03 + -1.2991087098E-02 -7.0034106017E-03 -1.2166672628E-03 + -8.7545446938E-03 6.7899524869E-03 -1.0609190501E-02 + 6.3257131916E-03 -8.3332274488E-04 -1.2128764999E-02 + 2.5145577037E-03 -4.8631311955E-03 -2.1649119477E-03 + 1.2549101048E-02 8.1776724036E-03 -6.2204158829E-03 + -1.0628111326E-02 3.6947334973E-03 -7.5537060480E-03 + -5.7220623460E-03 -3.8766860700E-03 1.6951795814E-03 + -3.8490349383E-03 -1.3327503011E-02 -3.1294761783E-03 + -1.0305566089E-03 5.4246064287E-03 -3.7428017411E-03 + -1.7025994267E-03 -5.9703527062E-04 1.0466955874E-03 + 9.5183538955E-03 -1.8561948348E-03 -1.1382540695E-02 + 1.0509343143E-02 -8.6691374324E-04 9.1069111073E-03 + -2.0432456924E-03 1.0732167815E-02 -6.7366406069E-03 + -5.0981279122E-03 -4.4586254455E-03 -4.8912552082E-03 + 3.4326741774E-03 -6.9008057825E-03 1.0745038643E-02 + 4.7292963161E-03 -7.6174628159E-03 8.9174393817E-03 + -9.2792523431E-04 8.8288706862E-04 -9.1509583264E-03 + 5.7907943131E-03 6.6610635679E-05 1.2521229426E-03 + -2.7885535477E-03 -8.8177845052E-03 -2.8314258959E-03 + -7.9263027854E-04 -2.7550941654E-03 2.0068791173E-04 + -6.7123392085E-03 -4.7143966083E-04 -1.3626146977E-03 + 1.1029451499E-03 1.5767303752E-03 1.2167105313E-03 + -2.4012939686E-04 -1.7326542440E-03 -2.8498185180E-04 + -9.4707161027E-04 -1.4319588548E-03 -1.4443326829E-03 + -2.3956680960E-03 2.7003157836E-03 1.3460205698E-03 + -1.3192570058E-03 8.8967507794E-04 3.0917046496E-03 + -2.4375384410E-03 2.0582181294E-04 2.7642483164E-04 + 1.9305055213E-04 3.2565068118E-05 1.2832357124E-03 + -4.7208507792E-03 -1.2598714252E-03 1.8371612308E-03 + -2.1242848334E-03 -2.1668314032E-03 1.0255520455E-03 + 1.8837570450E-04 -1.1975306481E-03 3.3608309857E-03 + 2.7293848747E-04 -2.0734300374E-04 7.0514279786E-04 + -1.7650157337E-03 1.8346422764E-04 2.3851240489E-03 + -1.1551343378E-03 -1.0459564970E-03 1.3458752011E-03 + 3.0665990644E-05 -7.6867648941E-04 -3.1878633544E-03 + 5.5167267998E-05 1.2882108772E-03 1.6091642854E-03 + 1.5071333718E-03 4.3304746640E-04 2.9244489703E-03 + -1.7706275815E-04 3.5853536166E-03 -1.9308173491E-03 + 1.5960016564E-03 1.7464269419E-03 3.5560799436E-06 + 1.7710677832E-03 -9.0991905643E-04 6.0283486609E-03 + 3.3713505528E-03 2.0882348940E-03 -1.1670418865E-03 + 3.7555527544E-03 1.1376658541E-03 -8.5097058001E-04 + 2.1485238277E-04 -2.7130455724E-03 3.1779490285E-04 + 1.6463827296E-04 2.4670179659E-03 -7.0732127515E-04 + -2.5850711444E-03 8.3665657725E-04 1.9874556126E-03 + 1.8897681934E-03 -3.1871472666E-03 1.1564286775E-03 + 1.4171958979E-03 -4.3012321622E-04 8.1987860937E-04 + -4.9696954092E-04 3.0056889046E-04 3.5724117158E-04 +:F: + -8.9920844148E-02 1.1984890218E-01 1.2939199058E-01 + 4.5912797530E-02 -1.5778423576E-01 -2.6768309481E-01 + 5.3397169049E-02 1.5145200736E-01 -1.2291877217E-01 + 1.1948596360E-01 7.1268917065E-02 1.1905263631E-02 + -6.9515444941E-02 -5.6705528470E-02 8.0165471223E-02 + -2.6695327704E-03 -7.6650258601E-02 2.4471558566E-02 + 1.4619074953E-01 1.8732814915E-01 4.4695354311E-03 + 1.2630923388E-01 1.4394875238E-01 -1.0971488872E-01 + -1.0283121699E-02 -1.5592228883E-01 9.4111065643E-02 + 2.3321224175E-01 3.7573106016E-01 -5.5119074968E-04 + 1.6700777970E-02 2.0559437247E-01 1.0311017970E-01 + 1.4795809525E-01 1.3793011418E-03 -7.3007702417E-02 + -4.0829100679E-02 1.6875450346E-01 -1.1289364567E-01 + 4.7627071535E-02 -3.6174552936E-02 1.9587596471E-02 + -2.0099747591E-01 -7.7175384571E-02 1.0232853167E-01 + 1.1160360964E-01 4.1208723225E-01 3.4401961002E-01 + -1.9237181429E-01 2.2186165553E-01 1.0646476384E-01 + -2.9061255107E-02 5.3167669817E-02 1.4320483531E-01 + -3.1317061327E-01 7.1778478076E-02 6.1090901365E-02 + 1.8076877878E-02 -8.0778236626E-05 -2.3302544647E-02 + 4.0576135911E-01 3.3096231035E-01 2.4908604226E-01 + -2.0596621757E-01 3.8187148721E-02 2.0475989801E-01 + 1.0280229986E-01 3.2503469588E-01 1.2941355726E-01 + 9.3745733969E-02 1.2835817559E-01 2.5208354110E-01 + -1.1874026652E-01 -1.6397615601E-01 -2.7076916222E-01 + -1.0774715445E-02 8.1012988862E-02 -1.9241702980E-02 + -4.4236310820E-02 -5.7817802095E-02 -4.2455279282E-02 + -2.1949904152E-01 -3.7182191671E-02 -1.3315101889E-01 + -1.3896104052E-02 5.5302266790E-03 -4.6116012514E-02 + 1.3281957926E-01 1.7356455856E-01 1.3340343081E-01 + -2.4195730332E-01 1.7034106716E-01 -9.7223909439E-02 + 2.0136238047E-01 -2.1790602351E-01 1.3865355411E-01 + 1.6381495079E-01 -1.3840089642E-01 3.4291291446E-02 + 4.1635704955E-02 -4.9146468228E-02 5.3495416929E-04 + -4.0686897541E-02 2.3359586210E-02 -5.0952732715E-02 + 2.9838703364E-03 -2.2429500970E-02 -4.8494456324E-02 + 8.9277950181E-02 -3.3372026870E-01 2.3973213204E-01 + -1.1725428656E-01 -1.6957389257E-02 4.4598866293E-02 + -1.0911910192E-01 5.9712287673E-02 1.3447125227E-01 + -8.1544601310E-03 1.2629494970E-02 5.8423577762E-02 + 2.5554084260E-01 -2.1237690418E-02 -1.2395773892E-02 + 2.1055961760E-02 8.4507854578E-03 1.7353363556E-01 + -1.0467074789E-01 5.1075036796E-02 3.0225254007E-02 + -4.7022035205E-02 -1.3000851762E-01 -3.0752083758E-01 + -2.4932212721E-01 2.2155242031E-01 -1.5439719436E-01 + 7.7086929060E-02 6.9412215977E-02 -2.3092501362E-01 + 1.9219538898E-01 -5.4328687066E-02 -8.2810234123E-02 + 1.5412207631E-01 -3.4554359630E-02 1.0190067966E-01 + -3.9884396371E-01 2.5058071866E-01 1.3463085487E-01 + 4.2597392326E-02 -1.1167517139E-01 1.6042220954E-01 + -6.7086878465E-02 -1.4449109973E-01 -2.9230057644E-02 + 5.4565430113E-02 -1.5829878433E-01 2.0798957077E-01 + -5.1838499401E-01 -2.3696703150E-01 2.5041578679E-01 + -6.3296776484E-02 1.9233212830E-03 1.2595799462E-01 + -6.0393875204E-02 2.6556084133E-01 -1.4400794913E-01 + 1.7217172395E-01 -2.5825705551E-01 -1.8781924294E-01 + -3.0789317398E-01 -3.1670597995E-01 7.1127485425E-02 + -1.1287381283E-01 -5.2579978175E-01 -3.5197380426E-01 + -9.8470292494E-02 2.7629772772E-01 2.6512236454E-01 + -8.6487616002E-02 -1.1501216642E-02 -4.7840228972E-02 + -1.2520362525E-01 -3.5894041772E-01 -8.1365762314E-03 + 1.2777520267E-01 -4.0815735597E-02 -5.6452228795E-02 + 4.9122508168E-02 9.3298168409E-02 5.2018326801E-02 + 6.4819291988E-02 4.7351732455E-02 1.0436582018E-02 + -3.5646677287E-01 -2.4863107605E-01 -5.8925101728E-01 + 6.0600741312E-02 1.0020049099E-01 -1.6747379404E-01 + 6.3413556710E-02 -5.6038022917E-02 -7.8718580676E-02 + 1.4294434276E-01 -2.9052413718E-01 -3.0650907975E-01 + -2.2689388504E-01 -2.3337374079E-01 -2.6215772179E-01 + -8.1905339018E-02 -1.2474571208E-01 -2.8669407860E-02 + 1.1695912847E-01 -9.1482653303E-02 -1.7530883120E-02 + 9.0067935480E-01 3.5732660494E-01 -1.1130615181E-01 + 2.7231484185E-01 -1.4627500782E-02 -3.1227961715E-02 + 1.6416663366E-01 -3.0150579144E-01 2.0806522091E-01 + -1.9656208938E-01 -2.3797003811E-02 1.7506754361E-01 + 1.3549481715E-01 -6.2563005399E-03 9.6260362781E-02 + 6.3834873668E-02 -7.7066668250E-02 -6.1360660354E-02 + -2.7304547748E-01 -4.1898266920E-02 -1.7815388993E-01 + 2.9553606591E-02 7.6442034667E-02 3.7657896825E-02 + 1.6430399464E-02 9.7709710767E-02 8.5399243578E-02 + -2.4196070187E-02 6.1482775725E-02 -1.6566000989E-01 +:STRIO: + -2.4664861511E+02 1.7466169760E+01 1.6476182702E+01 + 1.7466169760E+01 -1.5191078479E+02 3.7024815977E+01 + 1.6476182702E+01 3.7024815977E+01 -2.5330607644E+02 +:STRESS: + -2.1836642894E+02 -3.2991035526E+00 -2.5926354690E+00 + -3.2991035526E+00 -2.6635904559E+02 -2.9521422245E+01 + -2.5926354690E+00 -2.9521422245E+01 -2.3020856117E+02 +:PRESIO: 2.1728849211E+02 +:PRES: 2.3831134523E+02 +:PRESIG: 2.2000459827E+02 +:MIND: +H - H: 7.2462519939E-01 +O - O: 2.3636588139E+00 +H - O: 1.1569145128E+00 +:MDSTEP: 72 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50638.7812514957 +:TEN: -2.4694483374E+01 +:KEN: 2.3757552300E-01 +:KENIG: 2.4054521704E-01 +:FEN: -2.4932058897E+01 +:UEN: -2.4698223538E+01 +:TSEN: -2.3383535944E-01 +:TENX: -2.4698907949E+01 +:R: + 1.1069734810E+01 2.0454837168E+00 1.2900121775E+00 + 4.0842995257E+00 3.0464650443E+00 1.1356673122E+01 + 1.1097198504E+01 9.9690870076E-01 8.2981155212E+00 + 9.3839435629E+00 4.6716639302E+00 8.3605524459E+00 + 4.9752694374E+00 7.2472580179E+00 1.0725394140E+01 + 5.3635691896E+00 5.2223424868E+00 1.0625541158E+01 + 9.4960024116E+00 6.4396891198E+00 1.0438796393E+01 + 5.0901369485E+00 9.3598458352E+00 1.1177743704E+01 + 1.0763417585E+01 9.5517779848E+00 9.3853212440E+00 + 9.1133595486E+00 8.7013088189E-01 1.1511537160E+01 + 3.6592304530E+00 1.4085716605E+00 8.6791790213E-01 + 9.0321415323E+00 1.4501387560E+00 1.7565647725E+00 + 3.7004008702E+00 5.0133240088E+00 4.0634232607E+00 + 7.6603355968E+00 5.3117130922E+00 2.7462758911E+00 + 4.1044819885E+00 8.8432409332E+00 1.1774727719E+01 + 1.1644844600E+01 5.6263159994E+00 1.0523643420E+00 + 1.3372213501E+00 4.5570099894E-01 2.5530116809E+00 + 6.5733276519E+00 8.7939163369E+00 6.7956435882E-01 + 2.1417358750E+00 1.0596914847E+01 6.4604802082E+00 + 6.6444999413E+00 2.2287704815E+00 4.3444265584E+00 + 4.8399706885E+00 3.8810309721E-01 5.3277159124E+00 + 3.1139435209E+00 4.0018814731E+00 5.0038382545E+00 + 3.8704558628E+00 5.7814909082E+00 4.3968139478E+00 + 8.6053893097E+00 5.1447321349E+00 6.7952770535E+00 + 1.1208486380E+01 9.6166024072E+00 7.1374653913E+00 + 3.6634891155E+00 8.2778166487E+00 6.5352178595E+00 + 5.8125449753E+00 9.4558981035E+00 6.1099783030E+00 + 2.7490116338E+00 9.3017073141E+00 2.9871733959E+00 + 5.0071975045E-01 9.9891102609E+00 5.4658175436E-01 + 1.1660023504E+01 1.0030569819E+01 8.0881943981E+00 + 2.0886493425E+00 3.7141684235E+00 8.6588129307E+00 + 2.5369726356E+00 3.2186528757E+00 8.9760769712E+00 + 8.3392969107E+00 2.5965558352E+00 9.6308842126E+00 + 8.3805662175E+00 5.3879970138E+00 1.0484948501E+01 + 1.3738128627E+00 8.7545180119E+00 8.8906638586E+00 + 9.4930106305E+00 6.5383117420E+00 8.2295326667E+00 + 8.1574408510E-01 1.1024520506E+01 1.7327818126E+00 + 7.4423917369E+00 9.3945935092E-01 1.6514849958E+00 + 5.9993525098E+00 1.1896452645E+01 4.8977875061E-01 + 9.7593003578E+00 1.3510645501E+00 3.2487123599E+00 + 2.5472711649E+00 2.0654892752E-01 2.5650169812E+00 + 7.9124549404E+00 2.9221751126E+00 1.7486921679E+00 + 2.0633803168E-01 6.0580043523E+00 3.6709132983E+00 + 7.0465364037E+00 7.4704757592E+00 2.7353780525E+00 + 1.1117903881E+01 5.6163683549E+00 6.1674292611E+00 + 1.0007453602E+01 8.4471065472E-01 6.2128425486E+00 + 3.1766602156E+00 1.0215196405E+01 6.1006559627E+00 + 8.5907069554E+00 9.0911358922E+00 9.7320960910E+00 + 3.9083115643E+00 1.3964931589E+00 8.0850094037E+00 + 3.1350466109E+00 2.9740214277E+00 5.9011037630E+00 + 9.9997142811E+00 3.1336519271E+00 7.1746019927E+00 + 1.1646840792E+01 4.9280328649E+00 6.6332924885E+00 + 6.7400464456E+00 7.7249741683E+00 4.8382685285E+00 + 6.1549034361E+00 7.1545673698E+00 6.1741955687E+00 + 3.0191519060E-01 3.8915555507E-01 6.4161815772E-01 + 3.7053323326E+00 1.1828389945E+01 2.4574876254E-01 + 8.0545564684E+00 1.1590050063E+01 1.1548194541E+01 + 1.1405487835E+01 4.5232379793E+00 3.9856067075E-01 + 3.7181431387E+00 3.8413028417E+00 8.2845514518E-01 + 7.2445431669E+00 4.1702252267E+00 1.9137856381E-01 + 2.9316469207E-01 8.3717958636E+00 6.8614215439E-01 + 2.5655653665E+00 7.7918893196E+00 6.7301927864E-01 + 7.9595379699E+00 7.3706018612E+00 1.1971046882E+01 + 1.8640286625E-03 1.1588377987E+01 5.2123232456E+00 + 4.4647004701E+00 1.1953312908E+01 4.7398559969E+00 + 7.3715286980E+00 1.5905293319E-01 5.0401373610E+00 + 1.1666359867E+01 3.8397805129E+00 4.6325256933E+00 + 3.7951849352E+00 3.6177920730E+00 3.2149678765E+00 + 8.2136580322E+00 4.6940630082E+00 5.1337439673E+00 + 5.2395907407E-01 8.1104805027E+00 4.8959427188E+00 + 4.1151717354E+00 8.9580622201E+00 4.1161750147E+00 + 7.7138372945E+00 8.2369163042E+00 4.4251189318E+00 + 4.8499788850E-02 1.1780594961E+01 9.9355189553E+00 + 5.0352920225E+00 6.2855199026E-01 7.4922709426E+00 + 9.1775333889E+00 2.6618863125E-01 7.7584217697E+00 + 1.1835679693E+01 3.4845499124E+00 8.4895943890E+00 + 3.9009373700E+00 4.4962012844E+00 8.0090750422E+00 + 7.3604917974E+00 4.1191033153E+00 9.0322397638E+00 + 5.4606058506E-01 6.7633967353E+00 8.4427100003E+00 + 4.4887871959E+00 7.7798274319E+00 8.3945051164E+00 + 7.8244049426E+00 8.1198270325E+00 8.3403123894E+00 +:V: + -5.3671471936E-03 -1.8193151590E-03 9.4661083081E-03 + 2.1315893458E-03 2.1797521424E-03 -1.0901105934E-02 + 1.0000117093E-02 8.6155875791E-03 -1.2152861980E-02 + -1.4134225831E-02 3.4348955494E-03 -6.2909627962E-03 + 4.9839229842E-04 9.5248177425E-03 -2.4973889426E-04 + -8.8666454904E-03 -4.5337238959E-03 -1.2886492333E-03 + 7.5578104973E-03 -8.4901860355E-03 -9.4606016070E-03 + 5.8643865043E-03 4.7167027711E-04 -4.3987674308E-03 + 1.1274224876E-02 2.7608374778E-03 -9.3417838727E-03 + -6.7851409286E-03 3.4216745090E-03 -1.0609886877E-02 + 2.7027733355E-05 3.8125267601E-03 -5.7809589688E-03 + 6.8278914070E-03 2.1683670206E-03 -1.1285756437E-02 + 1.1408596458E-02 2.9207323267E-03 -9.1966780373E-04 + 1.3639283269E-02 -4.2116797540E-03 6.6931494426E-04 + -1.0978174851E-02 1.3134384577E-02 -1.3227259593E-02 + -1.2146241068E-03 -9.9150637463E-03 -6.5150772833E-03 + -1.1010918679E-02 1.1712310224E-02 -1.4534307886E-04 + -7.4248683058E-03 -2.6348416248E-04 -4.9265924576E-03 + 5.3631853678E-03 -9.3409709317E-03 -4.5771702370E-03 + 8.7252317885E-03 1.1185628954E-03 -9.4046419768E-03 + -8.8281611070E-03 4.3994486730E-03 -3.9676516601E-03 + 8.8445508195E-03 -4.5001191253E-03 -4.9564409124E-03 + 1.5525421233E-03 5.8938118993E-03 -7.0793102872E-03 + 5.8647588963E-03 2.4065889344E-03 9.1652440584E-03 + -2.7957194525E-03 -1.7437014279E-03 -2.1302341959E-03 + -3.8798805452E-03 -9.2510015263E-04 8.3978160644E-03 + -8.3781521010E-03 1.1368490452E-03 -4.0530576036E-03 + 1.0996717746E-02 -3.7471249653E-03 1.5580221748E-02 + -1.2588627284E-02 -2.7740065950E-03 1.3694884210E-03 + 1.3649340246E-02 -9.5267742203E-03 -1.6299323789E-02 + 6.0570246430E-03 3.8255112960E-03 -1.4176923351E-02 + -1.3330363900E-03 -3.0651420070E-03 -3.8966237799E-03 + 3.9104872231E-03 -6.2223503523E-03 -2.3798276085E-03 + -1.2965629373E-02 -7.0605113000E-03 -1.2133510859E-03 + -8.8203106221E-03 6.8340320500E-03 -1.0696438697E-02 + 6.3450508572E-03 -8.5397558199E-04 -1.2222256713E-02 + 2.6273062399E-03 -5.2460784370E-03 -1.9024089567E-03 + 1.2449030384E-02 8.1786709377E-03 -6.1878791119E-03 + -1.0764387241E-02 3.7763631437E-03 -7.4246737558E-03 + -5.7533145240E-03 -3.8742201546E-03 1.7641011202E-03 + -3.5787517729E-03 -1.3398507062E-02 -3.1542406966E-03 + -1.0027080597E-03 5.4424006347E-03 -3.5505791635E-03 + -1.8237487224E-03 -5.4014500625E-04 1.0878786662E-03 + 9.5006027160E-03 -2.0002536607E-03 -1.1747650259E-02 + 1.0260947194E-02 -6.1003992463E-04 8.9648238668E-03 + -1.9689042696E-03 1.0831908128E-02 -7.0076643744E-03 + -4.8924888546E-03 -4.5330049003E-03 -4.9995850430E-03 + 3.6151481978E-03 -6.9664448849E-03 1.0887677104E-02 + 4.2941981789E-03 -7.3653228459E-03 9.1061416507E-03 + -8.8640926724E-04 7.5820379313E-04 -8.9941974457E-03 + 5.7294645147E-03 -9.7158224579E-05 1.2199934150E-03 + -2.7408625473E-03 -9.0262646159E-03 -2.6083156840E-03 + -1.3715501845E-03 -3.0313163829E-03 4.7686229838E-04 + -6.8038209593E-03 -4.6576573452E-04 -1.2295738157E-03 + 1.0976863175E-03 1.6183524523E-03 1.1996292426E-03 + -2.1740313081E-04 -1.7746656524E-03 -3.1276243822E-04 + -9.9359537454E-04 -1.4809984136E-03 -1.4373131472E-03 + -2.4199761517E-03 2.6306370776E-03 1.2987286220E-03 + -1.3362518110E-03 9.2982922167E-04 3.1357573475E-03 + -2.4575552563E-03 2.0507555523E-04 2.7036147535E-04 + 1.7669029587E-04 -1.9072632779E-05 1.2858244470E-03 + -4.7155277101E-03 -1.2686769728E-03 1.8337494789E-03 + -2.1233356404E-03 -2.1593033908E-03 1.0357452870E-03 + 1.9806227761E-04 -1.1938631487E-03 3.3716030849E-03 + 2.2441738741E-04 -2.4462644470E-04 6.2421015690E-04 + -1.7618587559E-03 1.9861661259E-04 2.3679847573E-03 + -1.1490237091E-03 -1.0565865797E-03 1.3377156452E-03 + 5.0194291207E-05 -8.1159765888E-04 -3.2410871345E-03 + 2.3229290256E-05 1.2591252082E-03 1.5779732857E-03 + 1.5001712592E-03 4.1585068865E-04 2.9278947586E-03 + -1.5826292936E-04 3.5815594822E-03 -1.9367541133E-03 + 1.7260610888E-03 1.8012222848E-03 -1.2646677986E-05 + 1.8141402657E-03 -9.1366781728E-04 6.0397117534E-03 + 3.4048302067E-03 2.0520829022E-03 -1.1421797297E-03 + 3.7397667868E-03 1.1385541954E-03 -8.2888364974E-04 + 2.3495073843E-04 -2.7211661352E-03 3.3279957902E-04 + 1.7544332256E-04 2.4638002650E-03 -7.1806675343E-04 + -2.6323091530E-03 8.3115997956E-04 1.9679412320E-03 + 1.8996350815E-03 -3.1858897423E-03 1.1654763782E-03 + 1.4239929176E-03 -4.1759273689E-04 8.3473874867E-04 + -5.0080349490E-04 3.1072914821E-04 3.3587307634E-04 +:F: + -8.4479065812E-02 1.1800103877E-01 1.3037908727E-01 + 3.4831866413E-02 -1.3189366094E-01 -2.4017843186E-01 + 3.9747847523E-02 1.2319452605E-01 -1.1005521602E-01 + 1.5069138748E-01 6.3751676494E-02 1.9032900908E-02 + -6.8906619664E-02 -7.5588018271E-02 8.3541506433E-02 + -9.7454423896E-03 -6.8940791212E-02 2.1707149990E-02 + 1.2113792668E-01 1.7478488342E-01 1.0466546901E-02 + 1.3848134086E-01 1.4324073805E-01 -1.0629861352E-01 + -1.1769621356E-02 -1.5334897947E-01 1.0126431645E-01 + 2.2119287090E-01 3.7827568005E-01 -1.3579069045E-02 + 1.3509695796E-02 2.0299026902E-01 1.0095090774E-01 + 1.5431079252E-01 8.3319945713E-03 -6.5306561650E-02 + -1.8820639042E-02 1.6048656216E-01 -1.0058030506E-01 + 4.7706218299E-02 -3.2401569841E-02 2.0378154161E-02 + -2.3356176023E-01 -7.4756744526E-02 9.4372379008E-02 + 1.2764238314E-01 4.4525024941E-01 3.6717139125E-01 + -1.8031910453E-01 2.4014226349E-01 1.0744967396E-01 + -2.0272991612E-02 4.1475127265E-02 1.4203570556E-01 + -3.1686514889E-01 7.2060054964E-02 7.0619624841E-02 + 2.2773617104E-02 2.3818446800E-03 -2.6990832753E-02 + 3.8200393727E-01 3.4863485202E-01 2.5021037442E-01 + -2.0030677350E-01 4.7595120389E-02 2.0597362992E-01 + 8.5832373791E-02 3.2600048722E-01 1.2249615680E-01 + 8.4883337597E-02 1.2416107788E-01 2.1223580712E-01 + -1.3966535767E-01 -1.6653101351E-01 -2.8148474595E-01 + -9.3099366286E-03 8.4627468285E-02 -2.7965005144E-02 + -4.0414282364E-02 -6.0034553927E-02 -4.2654672239E-02 + -2.6397563553E-01 -2.9504715122E-02 -1.5790197966E-01 + -3.7670603648E-02 2.1510774251E-02 -5.3269122348E-02 + 1.5272780332E-01 1.8108803526E-01 1.4240008557E-01 + -2.4214050438E-01 1.6901182344E-01 -1.0937960911E-01 + 1.8340492573E-01 -2.2370361518E-01 1.5350342673E-01 + 1.6424549256E-01 -1.3102571332E-01 2.5795578745E-02 + 6.9398140667E-02 -1.6740022077E-02 1.1518433246E-02 + -3.1709752753E-02 2.0490605850E-02 -5.0185196608E-02 + -7.0841647884E-04 -1.0014994641E-02 -5.6027550989E-02 + 9.8155486525E-02 -3.2152875505E-01 2.3729349958E-01 + -1.2400937030E-01 -2.2712174913E-02 4.4691237092E-02 + -7.8967985854E-02 6.6491056532E-02 1.3289620191E-01 + -1.8333468679E-02 1.1394623097E-02 5.5350709251E-02 + 2.4383261761E-01 -3.7284251105E-02 -1.5712375702E-02 + 3.3609653524E-02 -4.3490460693E-03 1.8671073372E-01 + -1.0179240842E-01 5.2954991829E-02 3.7587828322E-02 + -3.2730478116E-02 -1.1635041112E-01 -2.8301999888E-01 + -2.4494498555E-01 2.3890110891E-01 -1.4401959545E-01 + 6.5255355037E-02 5.3281314856E-02 -2.1611778945E-01 + 1.9873738790E-01 -5.5131272515E-02 -8.4733623848E-02 + 1.5245095273E-01 -4.7011403174E-02 9.6890072849E-02 + -3.9760707977E-01 2.3567830158E-01 1.5520455258E-01 + 3.5813589876E-02 -1.1416489667E-01 1.6426974984E-01 + -7.1145874711E-02 -1.4660581344E-01 -3.4158956702E-02 + 4.4238057639E-02 -1.6715572589E-01 2.0247485659E-01 + -5.0542709451E-01 -2.3948270594E-01 2.3889411898E-01 + -6.5105774516E-02 1.0539447595E-02 1.1715151693E-01 + -5.8174515465E-02 2.5797917083E-01 -1.4587737648E-01 + 1.5801326283E-01 -2.6449689347E-01 -1.9250976928E-01 + -3.1012534743E-01 -3.1727393960E-01 8.6015958349E-02 + -1.3351153275E-01 -5.6561420485E-01 -3.6919087302E-01 + -8.8105842776E-02 2.5419791804E-01 2.3170998555E-01 + -9.7690983397E-02 -7.3092630905E-03 -4.8801790678E-02 + -1.1330358462E-01 -3.7063898494E-01 -7.0121286456E-03 + 1.3734379046E-01 -3.2654481852E-02 -6.5623055090E-02 + 4.9780888472E-02 1.0010189388E-01 5.0456034592E-02 + 6.4211196885E-02 5.2581104341E-02 6.1912224521E-03 + -3.3883450442E-01 -2.6884621017E-01 -5.8056308092E-01 + 5.4977022535E-02 1.0611438469E-01 -1.7026594807E-01 + 6.9269039362E-02 -5.1775881263E-02 -9.0539488393E-02 + 1.3123707105E-01 -2.8386704270E-01 -3.1579591418E-01 + -2.2576183719E-01 -2.2869282508E-01 -2.4252171534E-01 + -7.6956386784E-02 -1.3522078003E-01 -4.0461600411E-02 + 1.5531079516E-01 -1.0636184819E-01 1.1530350516E-02 + 8.6935446901E-01 3.4517016376E-01 -1.1735138563E-01 + 2.6385748615E-01 -1.6126029509E-03 -5.1194445425E-02 + 1.7229198347E-01 -2.9242638845E-01 1.8955750312E-01 + -1.7725997467E-01 -9.4729212847E-03 1.7069101917E-01 + 1.3931160476E-01 9.4659207416E-04 1.0256361467E-01 + 8.1925553227E-02 -6.7627734516E-02 -6.1713024596E-02 + -2.8910601451E-01 -6.9303550708E-02 -1.7707395550E-01 + 3.3527634522E-02 6.9597134358E-02 4.3391764250E-02 + 2.2379343901E-02 9.6328270995E-02 9.1174076891E-02 + -9.8694993592E-03 6.9711770694E-02 -1.5008464058E-01 +:STRIO: + -2.4720334304E+02 1.7838476677E+01 1.8095914851E+01 + 1.7838476677E+01 -1.5346160072E+02 3.8295927556E+01 + 1.8095914851E+01 3.8295927556E+01 -2.5452283855E+02 +:STRESS: + -2.1650035941E+02 -1.8361740909E+00 -3.3819225589E+00 + -1.8361740909E+00 -2.6627328228E+02 -2.9556611450E+01 + -3.3819225589E+00 -2.9556611450E+01 -2.2928501096E+02 +:PRESIO: 2.1839592744E+02 +:PRES: 2.3735288421E+02 +:PRESIG: 2.2112587653E+02 +:MIND: +H - H: 7.3972015291E-01 +O - O: 2.3452651524E+00 +H - O: 1.1751791170E+00 +:MDSTEP: 73 +:MDTM: 19.10 +:TWIST: 0 +:TEL: 50000 +:TIO: 50403.3577233911 +:TEN: -2.4686971416E+01 +:KEN: 2.3647101641E-01 +:KENIG: 2.3942690411E-01 +:FEN: -2.4923442433E+01 +:UEN: -2.4689659508E+01 +:TSEN: -2.3378292444E-01 +:TENX: -2.4690611178E+01 +:R: + 1.1047340244E+01 2.0382338798E+00 1.3294664362E+00 + 4.0931966204E+00 3.0551732738E+00 1.1311028306E+01 + 1.1138650417E+01 1.0328285758E+00 8.2475964459E+00 + 9.3258366816E+00 4.6860186700E+00 8.3345780072E+00 + 4.9771703504E+00 7.2864756947E+00 1.0724555693E+01 + 5.3268750242E+00 5.2034310345E+00 1.0620261970E+01 + 9.5275426487E+00 6.4049814526E+00 1.0399692734E+01 + 5.1147137356E+00 9.3621300116E+00 1.1159303465E+01 + 1.0810019160E+01 9.5628395819E+00 9.3469203382E+00 + 9.0858117795E+00 8.8516300987E-01 1.1467624214E+01 + 3.6593736812E+00 1.4248123261E+00 8.4424345180E-01 + 9.0607401148E+00 1.4591262795E+00 1.7097361061E+00 + 3.7475417797E+00 5.0257773802E+00 4.0593855093E+00 + 7.7168572289E+00 5.2942186262E+00 2.7490915360E+00 + 4.0585338244E+00 8.8973893210E+00 1.1720240867E+01 + 1.1640118141E+01 5.5863447133E+00 1.0262732984E+00 + 1.2912616858E+00 5.0470078360E-01 2.5526606518E+00 + 6.5425720170E+00 8.7929231303E+00 6.5951910230E-01 + 2.1631799088E+00 1.0558449329E+01 6.4417138999E+00 + 6.6806395586E+00 2.2334022800E+00 4.3054671586E+00 + 4.8043475051E+00 4.0711020252E-01 5.3118885124E+00 + 3.1500573989E+00 3.9833802491E+00 4.9838183665E+00 + 3.8770767871E+00 5.8066258550E+00 4.3678198051E+00 + 8.6298428851E+00 5.1549745159E+00 6.8336774957E+00 + 1.1196598510E+01 9.6090030390E+00 7.1279998055E+00 + 3.6474206818E+00 8.2741875093E+00 6.5698852245E+00 + 5.7777997824E+00 9.4604602545E+00 6.0931160164E+00 + 2.7938784482E+00 9.2861409388E+00 3.0512439762E+00 + 4.4856687571E-01 9.9776873383E+00 5.5212182335E-01 + 1.1716831173E+01 9.9915896069E+00 8.0211136085E+00 + 2.1131369452E+00 3.7303837054E+00 8.5999241300E+00 + 2.5318862253E+00 3.2054551010E+00 8.9603182449E+00 + 8.3558525499E+00 2.5705159018E+00 9.6211015446E+00 + 8.3271033105E+00 5.3587565431E+00 1.0479957022E+01 + 1.3372592104E+00 8.7828305187E+00 8.8463077420E+00 + 9.5192514226E+00 6.5347564814E+00 8.1788523342E+00 + 8.2683879964E-01 1.1002074922E+01 1.7254659674E+00 + 7.4935909364E+00 9.7323258167E-01 1.6259966210E+00 + 5.9546483721E+00 1.1912226034E+01 4.5938042866E-01 + 9.7354626020E+00 1.3350677180E+00 3.2561373218E+00 + 2.5330373680E+00 1.5104737727E-01 2.5519348131E+00 + 7.9083860769E+00 2.9446741677E+00 1.7344419361E+00 + 1.9855827862E-01 6.0558936264E+00 3.6755001337E+00 + 7.0857536826E+00 7.4619321165E+00 2.6861323054E+00 + 1.1159771923E+01 5.6144013493E+00 6.2041715864E+00 + 9.9994623131E+00 8.8963426455E-01 6.1833565860E+00 + 3.1568879836E+00 1.0196320069E+01 6.0797810008E+00 + 8.6060136521E+00 9.0622140119E+00 9.7773518566E+00 + 3.9251464527E+00 1.3665795359E+00 8.1230326619E+00 + 3.1314638762E+00 2.9768915522E+00 5.8642870849E+00 + 1.0023245128E+01 3.1329088595E+00 7.1795682464E+00 + 1.1635607849E+01 4.8903121525E+00 6.6229760477E+00 + 6.7331974584E+00 7.7118795662E+00 4.8407968162E+00 + 6.1266120352E+00 7.1526655444E+00 6.1693828605E+00 + 3.0643805648E-01 3.9592447434E-01 6.4653695103E-01 + 3.7044794757E+00 1.1820972621E+01 2.4439880462E-01 + 8.0503561974E+00 1.1583831852E+01 1.1542275173E+01 + 1.1395439957E+01 4.5339522802E+00 4.0382389621E-01 + 3.7125907309E+00 3.8452229957E+00 8.4149218921E-01 + 7.2343503613E+00 4.1710712552E+00 1.9248245029E-01 + 2.9386226534E-01 8.3716083819E+00 6.9145813000E-01 + 2.5461026988E+00 7.7866326415E+00 6.8058423932E-01 + 7.9507706705E+00 7.3617005474E+00 1.1975345395E+01 + 2.7020069671E-03 1.1583455705E+01 5.2262696437E+00 + 4.4655293556E+00 1.1952222387E+01 4.7422675541E+00 + 7.3642579502E+00 1.5990548203E-01 5.0498811998E+00 + 1.1661627926E+01 3.8353954150E+00 4.6380318113E+00 + 3.7954309865E+00 3.6143522186E+00 3.2014705623E+00 + 8.2136879565E+00 4.6992036049E+00 5.1401992331E+00 + 5.3014107075E-01 8.1121607955E+00 4.9080403179E+00 + 4.1145626840E+00 8.9728439964E+00 4.1081681885E+00 + 7.7212308214E+00 8.2444671006E+00 4.4250322419E+00 + 5.6080187618E-02 1.1776815657E+01 9.9604835466E+00 + 5.0494245128E+00 6.3695349959E-01 7.4876025527E+00 + 9.1929487198E+00 2.7089479208E-01 7.7550436104E+00 + 1.1836692243E+01 3.4732957423E+00 8.4910008636E+00 + 3.9016869892E+00 4.5063714793E+00 8.0060871139E+00 + 7.3495201431E+00 4.1225205964E+00 9.0403270712E+00 + 5.5392709314E-01 6.7502406338E+00 8.4475429980E+00 + 4.4946832332E+00 7.7781285385E+00 8.3979842197E+00 + 7.8223307819E+00 8.1211326004E+00 8.3416575483E+00 +:V: + -5.4186825549E-03 -1.7285821917E-03 9.5382476371E-03 + 2.1678903580E-03 2.0684023506E-03 -1.1112994636E-02 + 1.0036309881E-02 8.6798078834E-03 -1.2192939310E-02 + -1.3995934720E-02 3.4737758891E-03 -6.2621013985E-03 + 4.6460782373E-04 9.4433911593E-03 -1.9645592417E-04 + -8.8800811074E-03 -4.5477639665E-03 -1.2750894567E-03 + 7.6722687610E-03 -8.3723201691E-03 -9.4473573786E-03 + 6.0034444903E-03 5.9215214890E-04 -4.4989195469E-03 + 1.1227524344E-02 2.6489198458E-03 -9.2406935787E-03 + -6.5837421936E-03 3.7140427871E-03 -1.0626043723E-02 + 3.1149458453E-05 3.9728824503E-03 -5.6924251207E-03 + 6.9308601250E-03 2.1733872169E-03 -1.1298171801E-02 + 1.1348114822E-02 2.8493565846E-03 -1.0717620384E-03 + 1.3649836500E-02 -4.2223957940E-03 6.7465438531E-04 + -1.1131684061E-02 1.3072383145E-02 -1.3144359239E-02 + -1.0373777899E-03 -9.1913247580E-03 -6.0195489697E-03 + -1.1129492200E-02 1.1891300889E-02 -1.2285870775E-05 + -7.4425991621E-03 -2.1632733758E-04 -4.8196071605E-03 + 5.0657108856E-03 -9.2466045616E-03 -4.4659762378E-03 + 8.7282946432E-03 1.1396075998E-03 -9.4170516991E-03 + -7.3048562979E-03 6.3776769599E-03 -1.6512672793E-03 + 8.6576047537E-03 -4.4718045999E-03 -4.7547914059E-03 + 1.6657624444E-03 6.5008296117E-03 -6.8312561493E-03 + 5.9075380854E-03 2.5021068601E-03 9.2903964312E-03 + -2.9506745495E-03 -1.8931902361E-03 -2.4048810006E-03 + -3.9024435554E-03 -8.9311829442E-04 8.3709846903E-03 + -8.3778577398E-03 1.1244968243E-03 -4.0426054336E-03 + 1.0775570331E-02 -3.7386686996E-03 1.5428122892E-02 + -1.2608269197E-02 -2.6909879630E-03 1.2935970235E-03 + 1.3791380083E-02 -9.3704659635E-03 -1.6121892225E-02 + 5.5835473701E-03 4.2722911805E-03 -1.4455469130E-02 + -9.4860177443E-04 -3.6130090904E-03 -3.5017208074E-03 + 4.0145384499E-03 -6.3321747500E-03 -2.3483400634E-03 + -1.2895521184E-02 -7.0617913391E-03 -1.2023666306E-03 + -8.8034166974E-03 6.8508168732E-03 -1.0700251468E-02 + 6.3608175933E-03 -8.4676334490E-04 -1.2246728046E-02 + 2.6919462356E-03 -5.4683400669E-03 -1.6911012138E-03 + 1.2325396348E-02 8.1484280527E-03 -6.1253543689E-03 + -1.0797835039E-02 3.8077807292E-03 -7.3329786479E-03 + -5.7428298432E-03 -3.8681781244E-03 1.8157745883E-03 + -3.3672776533E-03 -1.3416601693E-02 -3.1170961994E-03 + -9.8270327047E-04 5.4337498691E-03 -3.4144852749E-03 + -1.8759870593E-03 -5.0551367270E-04 1.0911857486E-03 + 9.4616830968E-03 -2.0771756014E-03 -1.1932716820E-02 + 9.9790186348E-03 -2.5508562311E-04 8.7728756658E-03 + -1.9166945148E-03 1.0867917337E-02 -7.1752928930E-03 + -4.6934923949E-03 -4.5904108627E-03 -5.0449244909E-03 + 3.7166629763E-03 -6.9498443499E-03 1.0956168391E-02 + 3.8996385590E-03 -7.1349881405E-03 9.2851996099E-03 + -8.8629210894E-04 6.3138613544E-04 -8.8409227885E-03 + 5.6624883802E-03 -1.9643001506E-04 1.1785599859E-03 + -2.5893731404E-03 -9.2586508261E-03 -2.3864984123E-03 + -2.1872049871E-03 -3.4534864372E-03 8.1856257013E-04 + -6.8721081763E-03 -5.1210962421E-04 -1.1080376847E-03 + 1.0828014525E-03 1.6491376985E-03 1.1881913078E-03 + -2.0180263648E-04 -1.8003020457E-03 -3.3403843760E-04 + -1.0199128350E-03 -1.5168882891E-03 -1.4329905278E-03 + -2.4386399363E-03 2.5281448110E-03 1.2356897387E-03 + -1.3483750281E-03 9.5773120044E-04 3.1324689602E-03 + -2.4630208900E-03 1.9865263602E-04 2.7601140690E-04 + 1.4115542834E-04 -5.6797082462E-05 1.2837667279E-03 + -4.6828728528E-03 -1.2822599332E-03 1.8289181480E-03 + -2.1132154850E-03 -2.1414093058E-03 1.0450172663E-03 + 2.0219668634E-04 -1.1842732984E-03 3.3632185786E-03 + 2.1267433082E-05 -4.7974978830E-04 2.8437096355E-04 + -1.7401052408E-03 2.0257955016E-04 2.3450730729E-03 + -1.1378818686E-03 -1.0684946075E-03 1.3171644724E-03 + 6.4006204932E-05 -8.5863201298E-04 -3.2617272601E-03 + 1.9367574626E-06 1.2371577699E-03 1.5505873343E-03 + 1.4907751861E-03 4.0281972880E-04 2.9184156631E-03 + -1.4008498871E-04 3.5569844820E-03 -1.9390231235E-03 + 1.8660392994E-03 1.8674103718E-03 -5.3125533058E-05 + 1.8358261532E-03 -9.1380832010E-04 6.0193203556E-03 + 3.4356613049E-03 2.0200583439E-03 -1.1087620188E-03 + 3.7149350005E-03 1.1326311103E-03 -8.0753784867E-04 + 2.4374279674E-04 -2.7248279891E-03 3.4806633555E-04 + 1.9230769680E-04 2.4626078965E-03 -7.2817483976E-04 + -2.6595715798E-03 8.2061052404E-04 1.9432914621E-03 + 1.9036219953E-03 -3.1740779291E-03 1.1729763162E-03 + 1.4182830269E-03 -4.0534830431E-04 8.4225772190E-04 + -5.0107875541E-04 3.1855040121E-04 3.1950448690E-04 +:F: + -1.8626044917E-02 3.9547099215E-02 1.8103786112E-02 + 3.4285567701E-02 -6.1566084418E-02 -1.5998047473E-01 + 4.5920268785E-02 9.3901266490E-03 1.2895500541E-02 + 6.5260995381E-02 1.2727805078E-02 1.8926898608E-02 + 9.8625215523E-03 -4.9007179323E-02 1.0720690742E-02 + -3.3024415393E-02 3.4315476694E-02 -3.2557231260E-04 + 9.8572264264E-02 1.6839555036E-02 -7.0352169006E-03 + 1.2138984661E-01 7.2107414675E-02 -8.1238040786E-02 + -4.7323327287E-02 -3.9884512734E-02 5.8703278278E-02 + 1.2266968448E-01 1.4914596263E-01 -3.7741412497E-02 + -6.1193873044E-03 9.0404720800E-02 4.4254993843E-02 + 4.3405630776E-02 5.2132441230E-03 1.9204236914E-02 + -6.4503797600E-02 -2.8125335703E-01 -1.7196142464E-01 + 9.1264189500E-05 4.3751745666E-03 -9.4547507508E-03 + -6.2900511281E-02 -7.5992446033E-03 2.4966421498E-02 + 1.8510491408E-01 8.2122696820E-01 5.0054004170E-01 + -5.4060148082E-02 1.0321519574E-01 1.2895783320E-01 + -2.7070437910E-02 4.1859040864E-02 3.7814416577E-02 + -2.0094768063E-01 7.5947004462E-02 1.1746155728E-01 + 1.2415621173E-03 3.7438109180E-02 -1.5098684273E-02 + 2.3092617715E+00 3.1801137549E+00 3.8623341503E+00 + -1.1346145331E-01 -6.7975536163E-03 1.4222630266E-01 + 1.1889700034E-01 7.6646182193E-01 3.0374321272E-01 + 3.7028699745E-03 5.0891972172E-02 2.9920260209E-02 + -1.4195801602E-01 -1.0312894381E-01 -2.1166130944E-01 + -3.9086905198E-02 -2.9698313039E-02 -1.9001459064E-03 + 2.3110333299E-02 4.0478278883E-02 5.2625323711E-02 + -1.0605931296E-01 3.6575518295E-02 -7.9538318255E-02 + -2.4060529157E-02 1.2028163595E-01 -7.8832143776E-02 + 1.2901366271E-01 7.6722001759E-02 1.3857846735E-01 + -5.8731547790E-01 6.3397667020E-01 -4.1633676877E-01 + 4.9769085421E-01 -7.5750711882E-01 5.4076120423E-01 + 2.9188916443E-02 -7.7598862943E-02 2.5158690059E-02 + 2.7739346306E-02 -5.6110887063E-04 5.4417178178E-03 + 4.2996569294E-02 2.3912549845E-02 2.0641394998E-02 + 4.2259844655E-02 2.1028847632E-02 -1.3515820110E-02 + 2.2433526253E-02 -8.5051040517E-02 1.3458760562E-01 + -6.9453075247E-02 -1.3688572141E-02 5.3377027744E-02 + -3.4428969213E-03 -2.5616642003E-03 1.4436156594E-02 + 2.4744029599E-02 -8.8893324395E-03 4.0333280894E-02 + 1.2477743899E-01 -2.3417494956E-02 7.5082850508E-02 + -1.5356421925E-04 5.3954546660E-04 4.7853304205E-02 + 4.9765602893E-03 7.5068747363E-03 -2.9389463118E-02 + -1.6293799461E-02 -2.4754633234E-02 -7.1222043568E-02 + -2.3478890179E-01 3.9128586258E-01 -1.7839180510E-01 + 2.3439363691E-02 3.3830148581E-02 -9.7014843361E-02 + 1.4487869660E-01 -5.6643042669E-02 -6.5664589177E-03 + 3.5842518534E-02 6.1721050683E-02 4.8127630420E-02 + -2.9520071886E-01 1.5842853312E-01 1.8272703398E-01 + -3.7491323674E-02 -1.0983798578E-01 8.9276586282E-02 + -3.5817131028E-02 -3.0211414810E-02 -3.6957616653E-02 + 2.1943850707E-01 -2.6548005934E-01 1.8660125357E-01 + -9.4859035687E-01 -5.1803347400E-01 3.7002592495E-01 + -7.0858953239E-02 -9.3979105523E-02 9.6452196683E-02 + -1.3362851203E-01 2.0444244723E-01 4.5105593343E-03 + 5.8782816406E-02 -1.2780177250E-01 -1.1345572421E-01 + -7.8595813315E-02 -2.1496611972E-01 -4.9222525790E-02 + -1.7115591345E-01 -8.3837126952E-01 -4.9974097494E-01 + -1.0580997714E-01 1.5583828363E-01 -2.2517827672E-01 + -2.1091430419E-02 -7.9994939320E-02 1.3321828410E-01 + -3.8589922728E-01 -1.6281667135E-01 -3.3368811094E-04 + 2.4443718429E-01 -1.8074864107E-01 2.8341382375E-02 + 5.7349122939E-02 1.1628366038E-01 9.8085726641E-02 + -2.4346122034E-03 6.2765491843E-02 -6.7692863014E-02 + -2.5283483865E+00 -3.0581225540E+00 -4.2115954870E+00 + 2.2266922617E-01 -4.6751711883E-02 -1.1350245529E-01 + 6.8768677689E-02 -1.3437159370E-01 -1.7728425357E-01 + 6.4805489489E-02 -3.9455515508E-01 -3.0681141767E-02 + -7.4757991774E-02 -6.0474432196E-02 -1.1783206220E-01 + -3.0474118076E-02 -4.1907475666E-02 -4.4009173733E-02 + 9.8910186541E-02 -1.8039979562E-01 -7.6333936029E-02 + 1.1380355787E+00 6.2066612476E-01 -4.5492173711E-01 + 7.3278689463E-02 -1.5816892565E-02 -1.3489274544E-01 + 3.2097473733E-01 -1.2546762788E-01 2.6340519786E-01 + -1.1045644541E-01 -5.4988742266E-02 1.1696351372E-01 + -1.1088184116E-02 -9.8693302877E-02 1.1881614244E-01 + 1.5937240098E-01 9.2422817931E-02 -9.3275083981E-02 + -1.4066912634E-01 -6.5735302705E-02 -1.3801959355E-01 + 5.4926453150E-02 4.3479378168E-02 8.2299841843E-02 + -7.9003265234E-02 6.9655098740E-02 2.9196031329E-02 + -2.4857233440E-03 4.6072831444E-02 -7.5563874197E-02 +:STRIO: + -2.4455183258E+02 1.8078365824E+01 2.0627115259E+01 + 1.8078365824E+01 -1.5516549840E+02 3.9217741523E+01 + 2.0627115259E+01 3.9217741523E+01 -2.5242443373E+02 +:STRESS: + -2.6571113716E+02 -2.5582664010E+01 -2.1744130202E+01 + -2.5582664010E+01 -2.9942210989E+02 -4.9357568856E+01 + -2.1744130202E+01 -4.9357568856E+01 -3.1827736718E+02 +:PRESIO: 2.1738058823E+02 +:PRES: 2.9447020474E+02 +:PRESIG: 2.2009784559E+02 +:MIND: +H - H: 7.6209245980E-01 +O - O: 2.3269941616E+00 +H - O: 1.1969626517E+00 +:MDSTEP: 74 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 50000 +:TIO: 50024.7248979426 +:TEN: -2.4697350607E+01 +:KEN: 2.3469463299E-01 +:KENIG: 2.3762831590E-01 +:FEN: -2.4932045240E+01 +:UEN: -2.4698262316E+01 +:TSEN: -2.3378292444E-01 +:TENX: -2.4698716699E+01 +:R: + 1.1024931655E+01 2.0311913245E+00 1.3688770288E+00 + 4.1022242386E+00 3.0635671630E+00 1.1264787830E+01 + 1.1180181471E+01 1.0686757364E+00 8.1973009499E+00 + 9.2682213304E+00 4.7003860634E+00 8.3087756715E+00 + 4.9791109425E+00 7.3253385698E+00 1.0723769788E+01 + 5.2901462399E+00 5.1847403252E+00 1.0614998369E+01 + 9.5594388370E+00 6.3704644770E+00 1.0360683047E+01 + 5.1397750765E+00 9.3647419118E+00 1.1140545401E+01 + 1.0856249840E+01 9.5736799816E+00 9.3089166514E+00 + 9.0589233598E+00 9.0083960778E-01 1.1423678111E+01 + 3.6594880053E+00 1.4414205439E+00 8.2085136771E-01 + 9.0894477875E+00 1.4681089184E+00 1.6631483848E+00 + 3.7942302005E+00 5.0368832717E+00 4.0545616378E+00 + 7.7731961941E+00 5.2768011640E+00 2.7518541188E+00 + 4.0124421672E+00 8.9513269876E+00 1.1666046547E+01 + 1.1636267276E+01 5.5503196017E+00 1.0025930577E+00 + 1.2451996517E+00 5.5402154085E-01 2.5529100980E+00 + 6.5117901978E+00 8.7921276830E+00 6.3971452303E-01 + 2.1836205640E+00 1.0520461381E+01 6.4235542900E+00 + 6.7166678788E+00 2.2381930701E+00 4.2665637883E+00 + 4.7795721303E+00 4.4083548206E-01 5.3140627810E+00 + 3.1855269749E+00 3.9649073644E+00 4.9645243332E+00 + 3.8842288442E+00 5.8352415530E+00 4.3403312457E+00 + 8.6542344572E+00 5.1654202417E+00 6.8720926030E+00 + 1.1184089392E+01 9.6009489904E+00 7.1175811747E+00 + 3.6312226403E+00 8.2704321013E+00 6.6044314602E+00 + 5.7432745464E+00 9.4651957522E+00 6.0765529309E+00 + 2.8381070090E+00 9.2707949744E+00 3.1147373536E+00 + 3.9647111765E-01 9.9668604333E+00 5.5727756986E-01 + 1.1774054422E+01 9.9530922330E+00 7.9548941650E+00 + 2.1348156458E+00 3.7494929005E+00 8.5392911415E+00 + 2.5291293356E+00 3.1887795242E+00 8.9471237817E+00 + 8.3724902173E+00 2.5441996751E+00 9.6114674920E+00 + 8.2739425064E+00 5.3296081834E+00 1.0475007003E+01 + 1.3010237955E+00 8.8111624475E+00 8.8021912405E+00 + 9.5456036175E+00 6.5313104701E+00 8.1282733555E+00 + 8.3800183596E-01 1.0979306768E+01 1.7187993233E+00 + 7.5443014992E+00 1.0068327922E+00 1.6008388834E+00 + 5.9100730439E+00 1.1927936422E+01 4.2914766902E-01 + 9.7118170633E+00 1.3190813909E+00 3.2637256830E+00 + 2.5194295884E+00 9.5616779622E-02 2.5392439737E+00 + 7.9043296799E+00 2.9671028489E+00 1.7204602658E+00 + 1.9082685540E-01 6.0538246264E+00 3.6799355218E+00 + 7.1247681983E+00 7.4533011008E+00 2.6367150723E+00 + 1.1200413148E+01 5.6142592369E+00 6.2399658067E+00 + 9.9916058457E+00 9.3456958033E-01 6.1535152561E+00 + 3.1378531313E+00 1.0177241628E+01 6.0589431413E+00 + 8.6214373457E+00 9.0336726703E+00 9.8226847006E+00 + 3.9405548470E+00 1.3374991172E+00 8.1617819844E+00 + 3.1277185043E+00 2.9792419017E+00 5.8280045850E+00 + 1.0046533290E+01 3.1320277897E+00 7.1843466504E+00 + 1.1625431144E+01 4.8514797968E+00 6.6135602641E+00 + 6.7219620341E+00 7.6964197939E+00 4.8450366287E+00 + 6.0980829582E+00 7.1503331068E+00 6.1650340088E+00 + 3.1086809042E-01 4.0279107853E-01 6.5144244981E-01 + 3.7036637730E+00 1.1813504553E+01 2.4298684099E-01 + 8.0461235490E+00 1.1577508014E+01 1.1536346182E+01 + 1.1385324491E+01 4.5441413750E+00 4.0877769292E-01 + 3.7069944036E+00 3.8492216263E+00 8.5435525893E-01 + 7.2241782337E+00 4.1718677412E+00 1.9366070193E-01 + 2.9433180392E-01 8.3713262497E+00 6.9675669031E-01 + 2.5268460875E+00 7.7812872422E+00 6.8814127623E-01 + 7.9420653239E+00 7.3528961009E+00 1.1979687371E+01 + 3.5358464020E-03 1.1578586090E+01 5.2401312606E+00 + 4.4648763150E+00 1.1949346205E+01 4.7422072542E+00 + 7.3571410299E+00 1.6072791655E-01 5.0595270693E+00 + 1.1656951547E+01 3.8309459060E+00 4.6434163710E+00 + 3.7957141560E+00 3.6106926677E+00 3.1879990197E+00 + 8.2136740459E+00 4.7042921684E+00 5.1465646492E+00 + 5.3628521278E-01 8.1138111269E+00 4.9200729811E+00 + 4.1140134742E+00 8.9874723448E+00 4.1001426389E+00 + 7.7292662200E+00 8.2523565660E+00 4.4246796753E+00 + 6.3678903726E-02 1.1773039343E+01 9.9852883493E+00 + 5.0636990139E+00 6.4525438749E-01 7.4831033936E+00 + 9.2082494918E+00 2.7555353636E-01 7.7517448250E+00 + 1.1837695026E+01 3.4620202862E+00 8.4924722971E+00 + 3.9025274228E+00 4.5165628028E+00 8.0030542926E+00 + 7.3385017291E+00 4.1258883486E+00 9.0483074313E+00 + 5.6180025458E-01 6.7371525871E+00 8.4524084906E+00 + 4.5005139496E+00 7.7764759008E+00 8.4014691346E+00 + 7.8202618858E+00 8.1224608947E+00 8.3429541403E+00 +:V: + -5.4668799182E-03 -1.6327284971E-03 9.5831131094E-03 + 2.1776324881E-03 1.9796080686E-03 -1.1256386376E-02 + 1.0014427371E-02 8.6827395970E-03 -1.2188114175E-02 + -1.3763482711E-02 3.5078557885E-03 -6.2125712307E-03 + 4.3140580753E-04 9.3189155082E-03 -1.4378076863E-04 + -8.8664912767E-03 -4.5488563309E-03 -1.2649004723E-03 + 7.7307938017E-03 -8.2521943152E-03 -9.4122924325E-03 + 6.1404676747E-03 7.1150471982E-04 -4.5836083222E-03 + 1.1168154455E-02 2.5308310509E-03 -9.1157215851E-03 + -6.3823893936E-03 4.0044493699E-03 -1.0614587156E-02 + 3.7255928482E-05 4.1360369332E-03 -5.5951425509E-03 + 7.0063721332E-03 2.1773156858E-03 -1.1264143952E-02 + 1.1275763268E-02 2.7610759943E-03 -1.2028252229E-03 + 1.3622726315E-02 -4.2218521227E-03 6.7791552947E-04 + -1.1283894912E-02 1.2980903757E-02 -1.3031872565E-02 + -8.4357353043E-04 -8.4020875581E-03 -5.4705740146E-03 + -1.1196116295E-02 1.2038244619E-02 1.2717590219E-04 + -7.4275542639E-03 -1.8570106573E-04 -4.7058389588E-03 + 4.7483819085E-03 -9.1390060901E-03 -4.3395852506E-03 + 8.7107057178E-03 1.1491202965E-03 -9.4034333656E-03 + -5.7608306512E-03 8.3827319078E-03 6.9791120062E-04 + 8.4498955377E-03 -4.4074911028E-03 -4.5257799533E-03 + 1.7555938078E-03 7.0892310481E-03 -6.5587808667E-03 + 5.9331718002E-03 2.5879407007E-03 9.3585244255E-03 + -3.1068465896E-03 -2.0437264432E-03 -2.6665239296E-03 + -3.9138429921E-03 -8.4617929445E-04 8.3067815003E-03 + -8.3534371802E-03 1.1140453621E-03 -4.0189550169E-03 + 1.0443154249E-02 -3.7084611371E-03 1.5192206431E-02 + -1.2627264764E-02 -2.5889471970E-03 1.1977275240E-03 + 1.3913069669E-02 -9.1988622331E-03 -1.5897662552E-02 + 5.0823425921E-03 4.7127962816E-03 -1.4709190074E-02 + -5.8385709644E-04 -4.1472178164E-03 -3.0821236641E-03 + 4.1044917427E-03 -6.4102914216E-03 -2.3205751776E-03 + -1.2755161100E-02 -7.0033568160E-03 -1.1821398902E-03 + -8.7610549582E-03 6.8402911511E-03 -1.0672656302E-02 + 6.3709460029E-03 -8.3895709713E-04 -1.2240400011E-02 + 2.7490721980E-03 -5.6714570257E-03 -1.4727994613E-03 + 1.2186588067E-02 8.0998956046E-03 -6.0396869209E-03 + -1.0755205448E-02 3.8299257170E-03 -7.2272912767E-03 + -5.7469786935E-03 -3.8549490290E-03 1.8428387526E-03 + -3.1519100803E-03 -1.3413056381E-02 -3.0624298738E-03 + -9.3399390515E-04 5.3734045433E-03 -3.2476517914E-03 + -1.9219515906E-03 -4.6380220491E-04 1.1135173331E-03 + 9.4187308998E-03 -2.1295869395E-03 -1.2054913026E-02 + 9.6769769288E-03 1.1705501962E-04 8.5786405780E-03 + -1.8760641756E-03 1.0841996409E-02 -7.2985448048E-03 + -4.4722201004E-03 -4.6345163214E-03 -5.0786148298E-03 + 3.7942019600E-03 -6.9326979740E-03 1.0986339476E-02 + 3.5026573764E-03 -6.8977299551E-03 9.4433795017E-03 + -8.8340588789E-04 5.0273127381E-04 -8.6528839346E-03 + 5.5650561053E-03 -2.7874958256E-04 1.1219585953E-03 + -2.4484856959E-03 -9.4613769321E-03 -2.1648898125E-03 + -2.9829849696E-03 -3.8630671029E-03 1.1436061375E-03 + -6.9299028903E-03 -5.4998054861E-04 -9.8733322133E-04 + 1.0662575952E-03 1.6748944929E-03 1.1742781581E-03 + -1.8831942143E-04 -1.8226549557E-03 -3.5307199280E-04 + -1.0423609579E-03 -1.5485126124E-03 -1.4260463408E-03 + -2.4511167946E-03 2.4137270212E-03 1.1673332818E-03 + -1.3576527017E-03 9.7819530938E-04 3.1091009401E-03 + -2.4639950980E-03 1.9097374410E-04 2.8218509988E-04 + 1.0394016596E-04 -9.0822008721E-05 1.2779916995E-03 + -4.6319222666E-03 -1.2894586945E-03 1.8170087698E-03 + -2.0973417262E-03 -2.1157349967E-03 1.0501269409E-03 + 2.0711293404E-04 -1.1686974190E-03 3.3476185384E-03 + -1.8692936636E-04 -7.1994910553E-04 -6.2039355456E-05 + -1.7104555486E-03 2.0778197505E-04 2.3131132263E-03 + -1.1208113323E-03 -1.0757125450E-03 1.2930159045E-03 + 7.6784411500E-05 -9.0593955253E-04 -3.2728508033E-03 + -1.9815727818E-05 1.2109722437E-03 1.5221167837E-03 + 1.4783308945E-03 3.8571206586E-04 2.8983928537E-03 + -1.1498881531E-04 3.5200464244E-03 -1.9289107354E-03 + 1.9966719413E-03 1.9293160827E-03 -9.4283893036E-05 + 1.8507090831E-03 -9.1272155778E-04 5.9768281245E-03 + 3.4591461537E-03 1.9834210630E-03 -1.0688457877E-03 + 3.6806093957E-03 1.1276323304E-03 -7.8551938956E-04 + 2.5217731642E-04 -2.7222163759E-03 3.6249990469E-04 + 2.1029806163E-04 2.4554007413E-03 -7.3747742202E-04 + -2.6818491892E-03 8.0433588178E-04 1.9128872512E-03 + 1.9001254434E-03 -3.1532694640E-03 1.1781290871E-03 + 1.4103285135E-03 -3.9170999445E-04 8.4709523409E-04 + -4.9693041957E-04 3.2610793292E-04 3.0436450442E-04 +:F: + -1.0651046686E-01 1.1858274177E-01 1.3099211716E-01 + -1.2087429112E-03 -8.1528324921E-02 -1.7597323701E-01 + -1.2058715882E-02 5.8811552367E-02 -9.2777352322E-02 + 2.4707622104E-01 7.3159360035E-02 2.3825735523E-02 + -6.5609238997E-02 -1.0410611023E-01 8.1644728744E-02 + -7.2129762505E-03 -6.9259547325E-02 9.2154183808E-03 + 6.1305488557E-02 1.3630049337E-01 9.1919691836E-04 + 1.6614887299E-01 1.4470292374E-01 -1.0219947889E-01 + 2.3080180225E-02 -1.5115804293E-01 9.6764570598E-02 + 1.8807738609E-01 3.9488793857E-01 -1.8963258201E-02 + 1.7218306726E-02 2.2892819613E-01 8.7656971212E-02 + 1.4133858435E-01 1.7551932531E-02 -4.0596569722E-02 + 1.8021120105E-02 1.4474028998E-01 -6.9180386159E-02 + 5.0682265085E-02 -3.4045290546E-02 2.0156755668E-02 + -2.8889170764E-01 -6.0430088639E-02 7.9945238292E-02 + 1.5244658547E-01 5.1735874256E-01 4.3326066648E-01 + -1.4532438331E-01 2.4471049459E-01 1.1927214587E-01 + -1.4560694716E-04 1.1102975881E-02 1.2978435513E-01 + -3.2731615619E-01 4.8543470879E-02 7.5178740910E-02 + 3.0773849553E-02 -1.2231131683E-02 -2.8984272236E-02 + 3.8695344985E-01 4.3627064391E-01 3.0852168446E-01 + -1.9355538825E-01 8.8863277726E-02 2.3103953511E-01 + 5.3139483285E-02 3.2838903407E-01 1.3184524471E-01 + 8.4805049507E-02 1.2009531265E-01 1.5879736986E-01 + -1.5752504010E-01 -1.7864599260E-01 -2.7165795521E-01 + -9.5269441386E-03 1.0679514548E-01 -5.1676306471E-02 + -4.0418848260E-02 -5.0928196666E-02 -3.9848068767E-02 + -4.0763657445E-01 -9.9175183826E-03 -2.2857542927E-01 + -1.0124902927E-01 4.1881297539E-02 -8.2482137282E-02 + 1.8773285325E-01 1.6083450000E-01 1.4369226743E-01 + -2.6459155521E-01 1.8136635987E-01 -1.4031732424E-01 + 1.4487334794E-01 -2.1989639335E-01 1.8094503617E-01 + 1.6010763694E-01 -1.0743896956E-01 7.2383656767E-03 + 1.2860800199E-01 5.3365787826E-02 2.1848572817E-02 + -3.1447757880E-02 7.0560942658E-03 -4.9148888045E-02 + 2.1929095994E-02 -1.3273611666E-02 -6.4080333283E-02 + 9.8815344741E-02 -3.1628839563E-01 2.4183950071E-01 + -8.8268090773E-02 -1.3600182713E-02 5.4712212664E-02 + 9.9692169749E-04 6.9621657066E-02 1.2053697520E-01 + -7.3801861204E-02 4.3765318391E-03 2.1031360476E-02 + 2.3426269029E-01 -6.7622171748E-02 -3.6452198316E-04 + 7.9752588523E-02 -6.8559752000E-02 2.2442674592E-01 + -1.0043122142E-01 6.3094558026E-02 7.7069800186E-02 + 8.4700971909E-03 -8.3638756592E-02 -2.3293987902E-01 + -2.3060365132E-01 2.6947947606E-01 -1.0379721436E-01 + 3.4997384154E-02 -1.1249836936E-03 -1.7450644686E-01 + 2.1505194941E-01 -5.5197587486E-02 -9.0027493924E-02 + 1.2918827902E-01 -8.1619821363E-02 8.5092715718E-02 + -3.8334926360E-01 2.1225009251E-01 1.6629509464E-01 + 3.6199364693E-02 -1.1465745397E-01 1.8138595105E-01 + -9.6578616053E-02 -1.1778828365E-01 -5.5272422528E-02 + 1.2630337654E-02 -1.6266633949E-01 1.9066799500E-01 + -4.8420894567E-01 -2.3630561489E-01 2.1467106364E-01 + -8.1912363835E-02 2.2831982592E-02 1.1042850060E-01 + -3.7957541079E-02 2.5492253799E-01 -1.3281276016E-01 + 1.2029400874E-01 -2.9213127103E-01 -1.7501202540E-01 + -2.9770210825E-01 -3.1976725513E-01 6.4844300825E-02 + -1.4588260898E-01 -6.3424959996E-01 -3.9587836861E-01 + -1.0313561523E-01 1.8881325697E-01 7.5213506248E-02 + -1.3465706516E-01 -1.7166165194E-02 -2.9987203216E-02 + -1.3234324310E-01 -3.2171119993E-01 -7.3526147290E-03 + 2.0629420459E-01 5.0184103325E-03 -9.1370258907E-02 + 4.5365625407E-02 1.2342656221E-01 3.4421395334E-02 + 8.3625484187E-02 8.9280463334E-02 4.0900125853E-02 + -4.1519503819E-01 -3.6694842850E-01 -6.7169701267E-01 + 9.6400725857E-02 1.3201238888E-01 -2.0337219933E-01 + 1.0709195858E-01 -2.9308381001E-02 -8.8355316385E-02 + 1.1962086951E-01 -3.2406211798E-01 -3.1465883290E-01 + -2.3280105143E-01 -2.3858781297E-01 -1.9548377864E-01 + -5.9611306310E-02 -1.7684745259E-01 -7.0978480095E-02 + 2.4797962486E-01 -1.3703260434E-01 1.0759941378E-01 + 8.1721265858E-01 3.6257628664E-01 -1.3029094815E-01 + 2.4304536264E-01 -2.1483905153E-02 -1.1916912912E-01 + 2.0923114792E-01 -2.7629934519E-01 2.3726712680E-01 + -1.6092069084E-01 4.9570330475E-02 1.4792245813E-01 + 1.4443679366E-01 -2.1427382484E-02 1.0539723018E-01 + 1.0617089952E-01 -5.2416654974E-02 -8.0274327527E-02 + -3.2772736375E-01 -1.1715568014E-01 -1.8001068927E-01 + 5.3429985947E-03 6.7884281205E-02 5.8192433618E-02 + 4.8243526528E-02 9.9882989299E-02 8.7774471213E-02 + 3.2278153232E-02 7.9183447111E-02 -1.2016217402E-01 +:STRIO: + -2.4097138474E+02 1.7795255734E+01 2.2558416901E+01 + 1.7795255734E+01 -1.5675591199E+02 3.9203073120E+01 + 2.2558416901E+01 3.9203073120E+01 -2.4951554279E+02 +:STRESS: + -2.1622718390E+02 -1.6100623014E+00 -3.6973141232E+00 + -1.6100623014E+00 -2.6582122520E+02 -2.9904016739E+01 + -3.6973141232E+00 -2.9904016739E+01 -2.4323889586E+02 +:PRESIO: 2.1574761317E+02 +:PRES: 2.4176243498E+02 +:PRESIG: 2.1844445833E+02 +:MIND: +H - H: 7.9762788238E-01 +O - O: 2.3091860649E+00 +H - O: 1.1949826748E+00 +:MDSTEP: 75 +:MDTM: 19.07 +:TWIST: 0 +:TEL: 50000 +:TIO: 49736.8545688497 +:TEN: -2.4691325262E+01 +:KEN: 2.3334406841E-01 +:KENIG: 2.3626086927E-01 +:FEN: -2.4924669330E+01 +:UEN: -2.4690653183E+01 +:TSEN: -2.3401614711E-01 +:TENX: -2.4690339756E+01 +:R: + 1.1002138579E+01 2.0247340322E+00 1.4087022476E+00 + 4.1112018839E+00 3.0715412170E+00 1.1217957411E+01 + 1.1221452453E+01 1.1046198517E+00 8.1468217702E+00 + 9.2120364262E+00 4.7150225851E+00 8.2832107619E+00 + 4.9807373322E+00 7.3635270477E+00 1.0723366875E+01 + 5.2535644390E+00 5.1658198409E+00 1.0609803425E+01 + 9.5914629753E+00 6.3367500434E+00 1.0321869315E+01 + 5.1654848089E+00 9.3680129280E+00 1.1121404932E+01 + 1.0902360528E+01 9.5837651881E+00 9.2715490484E+00 + 9.0330404310E+00 9.1827289715E-01 1.1379859892E+01 + 3.6596817235E+00 1.4590102155E+00 7.9798127639E-01 + 9.1186707240E+00 1.4771289236E+00 1.6166010700E+00 + 3.8407728875E+00 5.0486067149E+00 4.0494402200E+00 + 7.8294936718E+00 5.2593111933E+00 2.7546967278E+00 + 3.9652354819E+00 9.0047189987E+00 1.1612489765E+01 + 1.1633143243E+01 5.5168739456E+00 9.8104108989E-01 + 1.1986891211E+00 6.0423629663E-01 2.5537121771E+00 + 6.4811589582E+00 8.7913877028E+00 6.2060993325E-01 + 2.2024408347E+00 1.0482885516E+01 6.4058330171E+00 + 6.7526620660E+00 2.2429035222E+00 4.2277169887E+00 + 4.7567153749E+00 4.7642093239E-01 5.3176590339E+00 + 3.2199234561E+00 3.9469379021E+00 4.9463979747E+00 + 3.8915925189E+00 5.8652415644E+00 4.3135900034E+00 + 8.6788999792E+00 5.1763723204E+00 6.9110563461E+00 + 1.1170910249E+01 9.5921049474E+00 7.1059522533E+00 + 3.6150599529E+00 8.2671910665E+00 6.6385679755E+00 + 5.7087312694E+00 9.4696714876E+00 6.0598861925E+00 + 2.8802253159E+00 9.2554783635E+00 3.1768573118E+00 + 3.4416118234E-01 9.9562812118E+00 5.6202496349E-01 + 1.1831868254E+01 9.9155308874E+00 7.8896673680E+00 + 2.1551591497E+00 3.7693503995E+00 8.4783045064E+00 + 2.5270587345E+00 3.1711647650E+00 8.9348343998E+00 + 8.3897896150E+00 2.5175138517E+00 9.6019143916E+00 + 8.2216401351E+00 5.3008508653E+00 1.0470182765E+01 + 1.2648204017E+00 8.8393879248E+00 8.7580632883E+00 + 9.5719281540E+00 6.5278197537E+00 8.0776453449E+00 + 8.4956888365E-01 1.0955181758E+01 1.7132884569E+00 + 7.5943529938E+00 1.0402047433E+00 1.5760588306E+00 + 5.8657213794E+00 1.1943892911E+01 3.9962319928E-01 + 9.6879450037E+00 1.3031939406E+00 3.2713744188E+00 + 2.5069765097E+00 4.0144542983E-02 2.5266138018E+00 + 7.9006635587E+00 2.9891029523E+00 1.7075894590E+00 + 1.8266705497E-01 6.0520587824E+00 3.6847070009E+00 + 7.1636303367E+00 7.4443241067E+00 2.5864589734E+00 + 1.1239783826E+01 5.6153691924E+00 6.2751021429E+00 + 9.9839504992E+00 9.7927886880E-01 6.1230102129E+00 + 3.1199104395E+00 1.0158000615E+01 6.0377896184E+00 + 8.6373851561E+00 9.0048925609E+00 9.8681899290E+00 + 3.9541073859E+00 1.3095472101E+00 8.2011131174E+00 + 3.1241596337E+00 2.9810482725E+00 5.7927426639E+00 + 1.0069258541E+01 3.1306040813E+00 7.1888449083E+00 + 1.1615363097E+01 4.8120828893E+00 6.6050761441E+00 + 6.7085333193E+00 7.6799386663E+00 4.8502524659E+00 + 6.0693136947E+00 7.1481181541E+00 6.1612193183E+00 + 3.1525416715E-01 4.0977296204E-01 6.5624620538E-01 + 3.7029223990E+00 1.1805902409E+01 2.4147950841E-01 + 8.0417376707E+00 1.1571028324E+01 1.1530484230E+01 + 1.1375173450E+01 4.5539096382E+00 4.1347572841E-01 + 3.7013652854E+00 3.8533109832E+00 8.6719908975E-01 + 7.2139773731E+00 4.1726502786E+00 1.9481563420E-01 + 2.9472167118E-01 8.3708574406E+00 7.0202491640E-01 + 2.5078046932E+00 7.7759710428E+00 6.9560776690E-01 + 7.9334292730E+00 7.3442070693E+00 1.1984028133E+01 + 4.4144735929E-03 1.1573792594E+01 5.2539486733E+00 + 4.4639837722E+00 1.1946269650E+01 4.7417545956E+00 + 7.3501154339E+00 1.6162348047E-01 5.0690066553E+00 + 1.1652360750E+01 3.8265011282E+00 4.6487228219E+00 + 3.7960658611E+00 3.6068616616E+00 3.1744097329E+00 + 8.2135241147E+00 4.7092162561E+00 5.1527845127E+00 + 5.4236431663E-01 8.1153499688E+00 4.9320050262E+00 + 4.1136119249E+00 9.0019487070E+00 4.0922194248E+00 + 7.7377398534E+00 8.2604192159E+00 4.4242526767E+00 + 7.1382358646E-02 1.1769269025E+01 1.0009901603E+01 + 5.0780256834E+00 6.5335296972E-01 7.4787650422E+00 + 9.2233810092E+00 2.8021836591E-01 7.7485487204E+00 + 1.1838777314E+01 3.4507877096E+00 8.4939981124E+00 + 3.9034257913E+00 4.5266734070E+00 7.9999894480E+00 + 7.3273458773E+00 4.1291710664E+00 9.0561433484E+00 + 5.6963785221E-01 6.7241685358E+00 8.4572840929E+00 + 4.5063442167E+00 7.7748897726E+00 8.4049882358E+00 + 7.8182220247E+00 8.1238289504E+00 8.3441741177E+00 +:V: + -5.5109451747E-03 -1.5362259247E-03 9.6242318316E-03 + 2.1816207892E-03 1.8987692352E-03 -1.1377705753E-02 + 9.9905438624E-03 8.6758687218E-03 -1.2179602118E-02 + -1.3518977427E-02 3.5340888104E-03 -6.1502484589E-03 + 3.9700476249E-04 9.1906704453E-03 -8.8993325873E-05 + -8.8490152012E-03 -4.5474059966E-03 -1.2539732636E-03 + 7.7767727282E-03 -8.1334366256E-03 -9.3709838198E-03 + 6.2631153888E-03 8.1952615569E-04 -4.6538380976E-03 + 1.1103117798E-02 2.4155726874E-03 -8.9893187896E-03 + -6.1841971397E-03 4.2899121980E-03 -1.0604018327E-02 + 4.1818541765E-05 4.2894662796E-03 -5.5021753103E-03 + 7.0821400663E-03 2.1825044195E-03 -1.1225305991E-02 + 1.1245674633E-02 2.6628570036E-03 -1.3081775886E-03 + 1.3593276431E-02 -4.2183770474E-03 6.8234676570E-04 + -1.1430404464E-02 1.2890704922E-02 -1.2925685846E-02 + -5.7317514387E-04 -7.3900595068E-03 -4.7923555410E-03 + -1.1235977139E-02 1.2176201653E-02 2.6448531615E-04 + -7.4095696059E-03 -1.5578443820E-04 -4.5902745592E-03 + 4.3919733192E-03 -9.0137789873E-03 -4.1916823139E-03 + 8.6887882873E-03 1.1560979464E-03 -9.3870256708E-03 + -4.5804980738E-03 1.0349497190E-02 2.7083404792E-03 + 8.2471919433E-03 -4.3294783190E-03 -4.3009211247E-03 + 1.8055732516E-03 7.6625717220E-03 -6.3147214654E-03 + 5.9528215431E-03 2.6734561715E-03 9.3957530696E-03 + -3.2938945778E-03 -2.1906886251E-03 -2.9258919607E-03 + -3.9246562932E-03 -7.9818868639E-04 8.2373197898E-03 + -8.3226488546E-03 1.1003949007E-03 -3.9929574828E-03 + 1.0044668405E-02 -3.6684918603E-03 1.4904383986E-02 + -1.2652811962E-02 -2.4704523709E-03 1.1024398735E-03 + 1.4054311073E-02 -9.0198635288E-03 -1.5661849461E-02 + 4.6943506293E-03 5.0618528752E-03 -1.4924653355E-02 + -3.3934716994E-04 -4.5916116481E-03 -2.7028963284E-03 + 4.1904363874E-03 -6.4785030313E-03 -2.2945842496E-03 + -1.2603574261E-02 -6.9289807374E-03 -1.1586463629E-03 + -8.7104272109E-03 6.8233440721E-03 -1.0638608801E-02 + 6.3775141759E-03 -8.2702270524E-04 -1.2226941346E-02 + 2.8105718240E-03 -5.8639448326E-03 -1.2571613216E-03 + 1.2038985151E-02 8.0440119902E-03 -5.9525441829E-03 + -1.0700190327E-02 3.8514211106E-03 -7.1203633644E-03 + -5.7506917301E-03 -3.8412051054E-03 1.8672960818E-03 + -2.9587865937E-03 -1.3404142600E-02 -3.0074724666E-03 + -8.8290023873E-04 5.3084010982E-03 -3.0770103440E-03 + -1.9674157081E-03 -4.2207644106E-04 1.1354773886E-03 + 9.3749299815E-03 -2.1782701796E-03 -1.2158506944E-02 + 9.3905282941E-03 5.2416138603E-04 8.3946724862E-03 + -1.8398227958E-03 1.0811196052E-02 -7.4123584587E-03 + -4.2112677002E-03 -4.6874702321E-03 -5.1277929523E-03 + 3.8704838489E-03 -6.9181258614E-03 1.1006447115E-02 + 3.1083463191E-03 -6.6697567018E-03 9.6085694865E-03 + -8.8464922301E-04 3.6495114078E-04 -8.4488967990E-03 + 5.4617405002E-03 -3.5886395132E-04 1.0665046220E-03 + -2.3233592386E-03 -9.6946686161E-03 -1.9567794437E-03 + -3.6571953330E-03 -4.2198414137E-03 1.4110511783E-03 + -6.9836006860E-03 -5.8584049603E-04 -8.6940582791E-04 + 1.0498936908E-03 1.6993304945E-03 1.1610298673E-03 + -1.7527966278E-04 -1.8430370318E-03 -3.7063551491E-04 + -1.0641752163E-03 -1.5789900195E-03 -1.4176810262E-03 + -2.4726259345E-03 2.2714679838E-03 1.0822330312E-03 + -1.3665347473E-03 9.9732902261E-04 3.0816263732E-03 + -2.4644980049E-03 1.8319661893E-04 2.8855472241E-04 + 6.7034245383E-05 -1.2669782300E-04 1.2716070155E-03 + -4.5770130774E-03 -1.2954983544E-03 1.8037429107E-03 + -2.0795585706E-03 -2.0900391203E-03 1.0537864420E-03 + 2.1209288404E-04 -1.1521865388E-03 3.3310270842E-03 + -3.4891248266E-04 -9.5438943235E-04 -3.6565613043E-04 + -1.6805190231E-03 2.1268588314E-04 2.2804318346E-03 + -1.1035763510E-03 -1.0825562581E-03 1.2678343071E-03 + 8.8548917702E-05 -9.5104139939E-04 -3.2813127391E-03 + -4.1450341176E-05 1.1850150524E-03 1.4942453865E-03 + 1.4651653374E-03 3.6788212338E-04 2.8769094784E-03 + -8.1772370905E-05 3.4802343815E-03 -1.9139374492E-03 + 2.1112151905E-03 1.9830539645E-03 -1.2898467412E-04 + 1.8641022340E-03 -9.1208992960E-04 5.9316071112E-03 + 3.4811236127E-03 1.9480627829E-03 -1.0300637333E-03 + 3.6452775132E-03 1.1215999493E-03 -7.6375463599E-04 + 2.6092993399E-04 -2.7181275638E-03 3.7782917266E-04 + 2.2809705449E-04 2.4472639189E-03 -7.4663277680E-04 + -2.7036083756E-03 7.8680863302E-04 1.8814940448E-03 + 1.8956637730E-03 -3.1317374038E-03 1.1835240788E-03 + 1.4020464512E-03 -3.7802938743E-04 8.5164560931E-04 + -4.9172662721E-04 3.3427925990E-04 2.8992444686E-04 +:F: + -1.5198326113E-02 4.0237592606E-02 1.8063601458E-02 + 2.5548563631E-02 -4.6668438211E-02 -1.2906573845E-01 + 4.8843552641E-02 -2.2928144254E-03 1.1425096949E-02 + 7.9100560624E-02 1.3021299080E-03 3.7902425629E-02 + 7.8006766635E-03 -5.0350404859E-02 1.4723265800E-02 + -3.1886339908E-02 3.5824438894E-02 2.1691986925E-04 + 8.1734005901E-02 9.7170735964E-03 -1.9246971849E-03 + 1.0074806574E-01 5.3178624663E-02 -5.9081432101E-02 + -5.0401676679E-02 -3.3931509148E-02 5.6022041782E-02 + 1.1411608067E-01 1.4486232725E-01 -4.6269865459E-02 + -8.8031449758E-03 7.6881080199E-02 3.3498407240E-02 + 4.8981327417E-02 8.9218157215E-03 2.0531664426E-02 + 1.7707147605E-02 -2.9768149883E-01 -1.2784106895E-01 + 4.7652576260E-03 6.8027659834E-03 -6.9028833347E-03 + -6.1196572788E-02 2.6796522018E-03 5.8556309179E-03 + 3.2210816731E-01 1.2172446851E+00 7.3046533419E-01 + -1.4263873592E-02 9.6129368050E-02 1.2610733610E-01 + -2.6655559259E-02 4.0669977945E-02 3.8628881905E-02 + -2.6939587574E-01 1.0196637681E-01 1.5368796544E-01 + -8.1236666639E-04 3.3747751155E-02 -1.6267789390E-02 + 1.6680977737E+00 3.1303958713E+00 3.2750087927E+00 + -1.0029719757E-01 1.5080750056E-02 1.3331301709E-01 + 4.9710214149E-02 7.4812794052E-01 2.5058237285E-01 + -2.8571356146E-03 5.2588863898E-02 -1.8443124679E-02 + -1.9996728357E-01 -9.9087326498E-02 -2.1105759418E-01 + -4.0706202637E-02 -2.8084978298E-02 -6.1759329074E-03 + 2.9073820864E-02 3.5454806949E-02 5.4295723524E-02 + -2.1887198693E-01 5.1689372492E-02 -1.6338169627E-01 + -4.4196269121E-02 1.4850811333E-01 -7.7620164074E-02 + 1.7379650238E-01 8.4899914228E-02 1.5011711892E-01 + -3.8568590518E-01 4.7717156186E-01 -3.5960972970E-01 + 2.8566349672E-01 -6.0383722359E-01 4.6957088129E-01 + 2.5347885855E-02 -6.4713224723E-02 2.0644727086E-02 + 4.0183352021E-02 2.3552733385E-02 1.0603585761E-02 + 5.2184001009E-02 1.6941923859E-02 2.5241496320E-02 + 4.0203411361E-02 2.7870930689E-02 -8.8823186718E-03 + 3.2403095542E-02 -7.1191006103E-02 1.3027525423E-01 + -7.7934758808E-02 -2.1724876642E-02 5.2557420605E-02 + 1.1758618997E-02 -1.0417868595E-03 1.2541714360E-02 + 2.1691063508E-02 -1.0438350073E-02 3.7086850991E-02 + 8.4487619511E-02 -2.2713804718E-02 7.3926133386E-02 + 3.7848727606E-03 -4.5834984098E-03 5.3553740309E-02 + 4.3003838881E-03 7.4934618032E-03 -2.9170560464E-02 + -1.1849229613E-02 -1.9865209574E-02 -4.6875174079E-02 + -2.0257618790E-01 4.5598336842E-01 -1.5569203110E-01 + 1.4648147501E-02 3.2152166012E-02 -8.5837584602E-02 + 2.1396118486E-01 -7.5740164188E-02 -3.7706626493E-02 + 3.6613458414E-02 5.2663378164E-02 3.7679390862E-02 + -2.9068183764E-01 1.3886497429E-01 2.0246658169E-01 + -4.5406663060E-02 -1.2657238581E-01 1.1314378790E-01 + -4.3232185633E-02 -2.7000043051E-02 -3.4536931136E-02 + 1.9067365783E-01 -3.2743990753E-01 1.6256968601E-01 + -7.3931614402E-01 -4.2923982871E-01 2.7036136950E-01 + -6.8523387615E-02 -9.1007269136E-02 9.1632073639E-02 + -1.2632534019E-01 1.9588601528E-01 1.9371039833E-02 + 5.2211877116E-02 -1.1065814181E-01 -9.5499866691E-02 + -7.6257933544E-02 -2.0850316335E-01 -3.6271000247E-02 + -3.1236811044E-01 -1.2251330936E+00 -7.3381125196E-01 + -1.0782495625E-01 1.4321470122E-01 -2.6808848369E-01 + -2.7426846578E-02 -8.0772000673E-02 1.3778625197E-01 + -3.8287891172E-01 -1.9119742068E-01 -2.5313714447E-03 + 2.7866077386E-01 -1.7150550136E-01 1.8104986839E-02 + 7.4131516330E-02 1.0678026003E-01 8.3363195070E-02 + -1.9470483406E-04 7.0637298274E-02 -6.4912821175E-02 + -1.8866073324E+00 -2.9927463158E+00 -3.6246041185E+00 + 2.1924873611E-01 -4.9614576750E-02 -1.1317854684E-01 + 6.6074640148E-02 -1.3510240218E-01 -1.8632612971E-01 + 5.1529883754E-02 -3.7054722473E-01 -1.0819624958E-02 + -7.4305823828E-02 -5.2218807707E-02 -1.0281546556E-01 + -3.3537232329E-02 -5.0964829268E-02 -5.0448266679E-02 + 2.1438744468E-01 -2.0441753727E-01 -1.7233416707E-02 + 9.2773047979E-01 5.1849119328E-01 -3.6622331171E-01 + 6.2702206234E-02 -2.6992433307E-02 -1.4423028575E-01 + 3.1904090203E-01 -9.8832192335E-02 2.4379081848E-01 + -1.0709225369E-01 -6.3930533340E-02 1.1037238099E-01 + -4.8353718516E-03 -9.1981784973E-02 1.3412074142E-01 + 1.5869014528E-01 9.1815365890E-02 -9.5543974287E-02 + -1.4857041568E-01 -8.0047726350E-02 -1.4350065102E-01 + 5.1089097463E-02 3.8200176779E-02 9.2178500759E-02 + -7.6628424211E-02 6.8890588158E-02 2.9835134224E-02 + 1.0036098682E-02 5.6849844685E-02 -6.4841810197E-02 +:STRIO: + -2.3796397828E+02 1.7270804739E+01 2.4007444260E+01 + 1.7270804739E+01 -1.5859135302E+02 3.8747323509E+01 + 2.4007444260E+01 3.8747323509E+01 -2.4696290983E+02 +:STRESS: + -2.5688813434E+02 -2.3934119714E+01 -1.8331670027E+01 + -2.3934119714E+01 -3.0821406353E+02 -5.0516400118E+01 + -1.8331670027E+01 -5.0516400118E+01 -3.1457755140E+02 +:PRESIO: 2.1450608038E+02 +:PRES: 2.9322658309E+02 +:PRESIG: 2.1718740638E+02 +:MIND: +H - H: 8.3937768502E-01 +O - O: 2.2916516901E+00 +H - O: 1.1471613273E+00 +:MDSTEP: 76 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49713.6012216339 +:TEN: -2.4698200347E+01 +:KEN: 2.3323497364E-01 +:KENIG: 2.3615041081E-01 +:FEN: -2.4931435320E+01 +:UEN: -2.4697419173E+01 +:TSEN: -2.3401614711E-01 +:TENX: -2.4695835539E+01 +:R: + 1.0979365646E+01 2.0184893866E+00 1.4484528210E+00 + 4.1202624785E+00 3.0792667086E+00 1.1170713834E+01 + 1.1262786031E+01 1.1404102020E+00 8.0965966543E+00 + 9.1564427118E+00 4.7296068804E+00 8.2579237280E+00 + 4.9823934869E+00 7.4013295574E+00 1.0723033967E+01 + 5.2169801517E+00 5.1471411234E+00 1.0604630173E+01 + 9.6237393300E+00 6.3032149890E+00 1.0283201179E+01 + 5.1915602348E+00 9.3715179791E+00 1.1102066190E+01 + 1.0948053468E+01 9.5936526001E+00 9.2345904945E+00 + 9.0077907193E+00 9.3630978013E-01 1.1336001175E+01 + 3.6598337725E+00 1.4768870292E+00 7.7535787097E-01 + 9.1480048668E+00 1.4861544644E+00 1.5703344717E+00 + 3.8872125272E+00 5.0589005048E+00 4.0437452662E+00 + 7.8855891373E+00 5.2419224640E+00 2.7574959493E+00 + 3.9179324435E+00 9.0579108765E+00 1.1559173426E+01 + 1.1631528106E+01 5.4892165599E+00 9.6296854579E-01 + 1.1522975065E+00 6.5469772052E-01 2.5550969352E+00 + 6.4505258411E+00 8.7908396145E+00 6.0176087217E-01 + 2.2199346057E+00 1.0445932980E+01 6.3888963094E+00 + 6.7885091669E+00 2.2477520055E+00 4.1889492818E+00 + 4.7416993141E+00 5.2640796749E-01 5.3364560840E+00 + 3.2537170232E+00 3.9291100485E+00 4.9289631360E+00 + 3.8991578198E+00 5.8985978007E+00 4.2881193941E+00 + 8.7034540207E+00 5.1875251116E+00 6.9497792701E+00 + 1.1156854567E+01 9.5828357751E+00 7.0933890963E+00 + 3.5987725041E+00 8.2638324580E+00 6.6725398827E+00 + 5.6744605997E+00 9.4742941194E+00 6.0435380617E+00 + 2.9211590863E+00 9.2404628761E+00 3.2379708942E+00 + 2.9185419303E-01 9.9464340545E+00 5.6639284554E-01 + 1.1890259326E+01 9.8785135239E+00 7.8253976918E+00 + 2.1736298261E+00 3.7913456903E+00 8.4158900083E+00 + 2.5263235200E+00 3.1508148179E+00 8.9247754925E+00 + 8.4071378963E+00 2.4906336326E+00 9.5924952391E+00 + 8.1697326926E+00 5.2723174675E+00 1.0465426997E+01 + 1.2290035908E+00 8.8675797304E+00 8.7142283008E+00 + 9.5983346564E+00 6.5244724192E+00 8.0271776461E+00 + 8.6124041578E-01 1.0930822062E+01 1.7084047682E+00 + 7.6438431352E+00 1.0733428927E+00 1.5516216131E+00 + 5.8216009313E+00 1.1959781030E+01 3.7027454900E-01 + 9.6642687645E+00 1.2873212520E+00 3.2791649998E+00 + 2.4949655281E+00 1.1985384877E+01 2.5143773653E+00 + 7.8970296182E+00 3.0109941673E+00 1.6950186992E+00 + 1.7455972194E-01 6.0503347825E+00 3.6893239607E+00 + 7.2022826944E+00 7.4352905646E+00 2.5361851973E+00 + 1.1278056615E+01 5.6185931472E+00 6.3093752646E+00 + 9.9763936855E+00 1.0239595188E+00 6.0922278404E+00 + 3.1030332133E+00 1.0138484336E+01 6.0165451407E+00 + 8.6534395693E+00 8.9764717055E+00 9.9136890284E+00 + 3.9662555081E+00 1.2823517369E+00 8.2412282761E+00 + 3.1204039815E+00 2.9822594180E+00 5.7581467857E+00 + 1.0091692461E+01 3.1290606040E+00 7.1931648036E+00 + 1.1606220972E+01 4.7713216139E+00 6.5973810742E+00 + 6.6917233385E+00 7.6615289861E+00 4.8567035874E+00 + 6.0403406296E+00 7.1454892166E+00 6.1578455226E+00 + 3.1954889983E-01 4.1684160981E-01 6.6104216365E-01 + 3.7022145126E+00 1.1798265816E+01 2.3992232475E-01 + 8.0373246560E+00 1.1564452491E+01 1.1524624405E+01 + 1.1364880140E+01 4.5629224961E+00 4.1772589287E-01 + 3.6956955190E+00 3.8574678166E+00 8.7983499221E-01 + 7.2038010872E+00 4.1733824612E+00 1.9604655163E-01 + 2.9488606147E-01 8.3702786773E+00 7.0727068638E-01 + 2.4890020863E+00 7.7705757060E+00 7.0305511805E-01 + 7.9248709624E+00 7.3356150834E+00 1.1988400367E+01 + 5.2894886223E-03 1.1569059495E+01 5.2676731075E+00 + 4.4619914108E+00 1.1941455051E+01 4.7391839089E+00 + 7.3432460370E+00 1.6248646185E-01 5.0783823060E+00 + 1.1647826875E+01 3.8219950335E+00 4.6538991732E+00 + 3.7964463028E+00 3.6028291962E+00 3.1608682247E+00 + 8.2133313231E+00 4.7140901984E+00 5.1589194805E+00 + 5.4839960222E-01 8.1168528773E+00 4.9438600589E+00 + 4.1133373578E+00 9.0162478786E+00 4.0843176784E+00 + 7.7467223270E+00 8.2687530009E+00 4.4236131946E+00 + 7.9091813005E-02 1.1765497932E+01 1.0034332506E+01 + 5.0924819000E+00 6.6136150565E-01 7.4745865438E+00 + 9.2383896476E+00 2.8482723281E-01 7.7454298919E+00 + 1.1839852466E+01 3.4395460609E+00 8.4955962924E+00 + 3.9044133919E+00 4.5367974531E+00 7.9968809277E+00 + 7.3161475524E+00 4.1323938984E+00 9.0638641409E+00 + 5.7747412333E-01 6.7112585221E+00 8.4621941928E+00 + 4.5121064547E+00 7.7733502500E+00 8.4085107744E+00 + 7.8161961550E+00 8.1252248074E+00 8.3453513153E+00 +:V: + -5.5625429769E-03 -1.4406639084E-03 9.6746607469E-03 + 2.1662432364E-03 1.8422780007E-03 -1.1487726621E-02 + 9.9536516612E-03 8.6533369739E-03 -1.2181584872E-02 + -1.3248032664E-02 3.5602555806E-03 -6.0861002891E-03 + 3.5565655521E-04 9.0606186855E-03 -3.1409275301E-05 + -8.8436679165E-03 -4.5452684594E-03 -1.2488578320E-03 + 7.8082027422E-03 -8.0471868794E-03 -9.3452918016E-03 + 6.3888949722E-03 9.2884840084E-04 -4.7258494400E-03 + 1.1068770183E-02 2.3073938290E-03 -8.8745017625E-03 + -6.0153724121E-03 4.5736401817E-03 -1.0618304633E-02 + 4.7762422876E-05 4.4534557135E-03 -5.4214200975E-03 + 7.1606143120E-03 2.1962265866E-03 -1.1182737613E-02 + 1.1253814790E-02 2.5585280085E-03 -1.4027751467E-03 + 1.3587404269E-02 -4.2146420322E-03 6.9187661271E-04 + -1.1613525750E-02 1.2820507252E-02 -1.2846797163E-02 + -2.8616096848E-04 -6.3545502899E-03 -4.0942022460E-03 + -1.1271261563E-02 1.2320201705E-02 3.9195415868E-04 + -7.3905771592E-03 -1.4339035899E-04 -4.4808487870E-03 + 4.0546987518E-03 -8.9115347681E-03 -4.0461360169E-03 + 8.6851195838E-03 1.1574625837E-03 -9.3815100623E-03 + -3.4194849359E-03 1.2374165279E-02 4.7261831269E-03 + 8.0690962467E-03 -4.2409289658E-03 -4.0778451439E-03 + 1.8398970834E-03 8.2414582249E-03 -6.0850439250E-03 + 5.9762708240E-03 2.7590095847E-03 9.4059287012E-03 + -3.4984643142E-03 -2.3385504627E-03 -3.1803803943E-03 + -3.9496532714E-03 -7.3495057034E-04 8.1634676717E-03 + -8.2992608152E-03 1.1002112656E-03 -3.9705464572E-03 + 9.5806919354E-03 -3.6232702822E-03 1.4605322323E-02 + -1.2727087324E-02 -2.3315602775E-03 9.9783393669E-04 + 1.4228227125E-02 -8.8678184536E-03 -1.5472599147E-02 + 4.2982674823E-03 5.4129340240E-03 -1.5174037314E-02 + -1.1574706158E-04 -5.0387759774E-03 -2.3210344294E-03 + 4.2800186839E-03 -6.5443077442E-03 -2.2863798414E-03 + -1.2435603478E-02 -6.8290657337E-03 -1.1269725301E-03 + -8.6599945267E-03 6.8019152298E-03 -1.0606786012E-02 + 6.4024402191E-03 -8.0661557004E-04 -1.2230884228E-02 + 2.8768326522E-03 -6.0498581842E-03 -1.0540084257E-03 + 1.1923997693E-02 8.0022463804E-03 -5.8652794613E-03 + -1.0616079529E-02 3.8876904355E-03 -7.0319484614E-03 + -5.7895577565E-03 -3.8356284922E-03 1.8770724526E-03 + -2.7920254769E-03 -1.3419417380E-02 -2.9541070048E-03 + -8.0672402775E-04 5.2218772551E-03 -2.8922679889E-03 + -2.0113758780E-03 -3.7912498591E-04 1.1627383968E-03 + 9.3632102509E-03 -2.2090598219E-03 -1.2248513027E-02 + 9.1318371391E-03 9.4496339335E-04 8.2416142366E-03 + -1.8253536336E-03 1.0766633212E-02 -7.5120063018E-03 + -3.9538197258E-03 -4.7445613814E-03 -5.1795487213E-03 + 3.9387267020E-03 -6.9315857245E-03 1.1029179966E-02 + 2.7261740867E-03 -6.4664282636E-03 9.7976038409E-03 + -8.8701548892E-04 2.2250048452E-04 -8.2531966073E-03 + 5.3470806571E-03 -4.3210593038E-04 1.0062165897E-03 + -2.2217788859E-03 -9.9360338489E-03 -1.7591756987E-03 + -4.3169921739E-03 -4.5770491122E-03 1.6625256616E-03 + -7.0519905943E-03 -6.1326269758E-04 -7.6273624435E-04 + 1.0370173805E-03 1.7238878368E-03 1.1514179326E-03 + -1.6573378887E-04 -1.8672554675E-03 -3.8807076822E-04 + -1.0873342395E-03 -1.6108602278E-03 -1.4108049030E-03 + -2.5018685041E-03 2.1262069737E-03 9.9635445404E-04 + -1.3765704392E-03 1.0148636615E-03 3.0515316428E-03 + -2.4714638034E-03 1.7611962586E-04 2.9507812375E-04 + 3.1994049270E-05 -1.6180832009E-04 1.2672763343E-03 + -4.5260027486E-03 -1.3009693337E-03 1.7912853877E-03 + -2.0659994963E-03 -2.0658187525E-03 1.0588576310E-03 + 2.1857020681E-04 -1.1359171042E-03 3.3200528219E-03 + -5.1285443732E-04 -1.1968424701E-03 -6.7190092179E-04 + -1.6520477007E-03 2.2000499372E-04 2.2495690913E-03 + -1.0866580374E-03 -1.0896840775E-03 1.2434584816E-03 + 9.8594143582E-05 -9.9665494593E-04 -3.2944854503E-03 + -6.3688741264E-05 1.1607360824E-03 1.4716951971E-03 + 1.4551103855E-03 3.4960927644E-04 2.8594186526E-03 + -4.0767052892E-05 3.4428644388E-03 -1.8967543247E-03 + 2.2234676073E-03 2.0376769651E-03 -1.6448333093E-04 + 1.8798357807E-03 -9.1310738078E-04 5.8928061613E-03 + 3.5088283031E-03 1.9163162841E-03 -9.9163563581E-04 + 3.6176197045E-03 1.1205118768E-03 -7.4414240461E-04 + 2.7145111246E-04 -2.7180497593E-03 3.9584753653E-04 + 2.4998103375E-04 2.4444685465E-03 -7.5724243275E-04 + -2.7314660694E-03 7.6560615081E-04 1.8522470670E-03 + 1.8932528945E-03 -3.1150141537E-03 1.1919492916E-03 + 1.3977482798E-03 -3.6469521368E-04 8.5812372329E-04 + -4.8436785426E-04 3.4482032426E-04 2.7809862940E-04 +:F: + -1.0501959441E-01 1.2171198916E-01 1.2133860691E-01 + -4.1609650091E-02 -4.3946863658E-02 -1.2534336458E-01 + -6.2787715802E-02 7.0829358133E-03 -7.7908666347E-02 + 3.3270426093E-01 6.3485641435E-02 4.4348729600E-02 + -7.9257529854E-02 -1.3334796924E-01 8.7189916860E-02 + -4.3494300138E-03 -5.5530698766E-02 2.3952992738E-03 + 1.4342004773E-02 1.0157490489E-01 -8.4025882416E-04 + 1.5523869401E-01 1.4541127788E-01 -9.2997234357E-02 + 4.6732392687E-02 -1.4590284969E-01 1.0163277437E-01 + 1.5405408205E-01 3.8172601525E-01 -3.3942533605E-02 + 1.9586373562E-02 2.3683318010E-01 8.1626840077E-02 + 1.2713946268E-01 2.6755289478E-02 -2.8790793713E-03 + 5.4895439638E-02 1.2596970410E-01 -4.7097143100E-02 + 5.5061348417E-02 -2.1968210144E-02 2.7372268604E-02 + -3.2344321973E-01 -6.0842970549E-02 6.7577789024E-02 + 1.8518418349E-01 5.8548805885E-01 4.8594242150E-01 + -1.0654579372E-01 2.2281566733E-01 1.0187456674E-01 + 2.2118985633E-02 -1.9441002163E-02 1.3218080952E-01 + -3.0750956970E-01 3.3210000991E-02 8.3397367984E-02 + 3.9204083948E-02 -2.5345607809E-02 -2.2449809406E-02 + 3.7227959607E-01 5.2256738931E-01 3.2632161056E-01 + -1.7369093676E-01 1.1996284594E-01 2.4104029040E-01 + 2.0644203868E-02 3.2062855707E-01 1.2509751233E-01 + 7.5316618655E-02 1.1332800099E-01 8.5101800231E-02 + -1.8074454158E-01 -1.7510624417E-01 -2.5649766036E-01 + -2.4020822341E-02 1.3638402392E-01 -8.2538490664E-02 + -3.0515764032E-02 -3.0093129182E-02 -3.5093629867E-02 + -5.5406489008E-01 9.7426552759E-03 -2.9124806392E-01 + -1.5325556038E-01 8.5644700908E-02 -1.0265006408E-01 + 2.0804163947E-01 1.3878121583E-01 1.0537400989E-01 + -2.9420667529E-01 1.7314787008E-01 -1.6089458400E-01 + 1.1009971688E-01 -2.1486859067E-01 1.9533329137E-01 + 1.5557309918E-01 -8.5763296622E-02 -1.7920021263E-02 + 1.9328571530E-01 1.1825946189E-01 3.9717050750E-02 + -7.5503410698E-03 -1.9767094723E-02 -2.3659726980E-02 + 3.7076781728E-02 4.1339401393E-03 -6.1330682260E-02 + 9.9924094091E-02 -2.8963847329E-01 2.2439245393E-01 + -6.4258758782E-02 -1.0945239929E-02 7.1812423122E-02 + 8.2462702876E-02 8.5430278609E-02 1.0783625383E-01 + -1.2051366554E-01 4.9657958092E-04 -1.0053971981E-02 + 1.9668659045E-01 -7.3730269119E-02 5.4010623079E-03 + 1.2707769135E-01 -1.2179890287E-01 2.5897648216E-01 + -9.2622924277E-02 6.6684053102E-02 8.3504806697E-02 + 3.9474585082E-02 -4.6132648498E-02 -1.7598765491E-01 + -2.0878482755E-01 2.9482997758E-01 -7.3022053689E-02 + 1.5648146491E-03 -5.5491125103E-02 -1.2963269026E-01 + 2.2196225556E-01 -4.9987161135E-02 -8.0811543436E-02 + 1.0471626628E-01 -1.1235346245E-01 5.9629547172E-02 + -3.7267820123E-01 1.8813610587E-01 1.8326809011E-01 + 3.6626988283E-02 -1.2479058483E-01 1.9109905369E-01 + -1.3237789371E-01 -1.0506493837E-01 -6.7130466364E-02 + -2.2093486343E-02 -1.5177391706E-01 1.7861625922E-01 + -4.5257861431E-01 -2.2761889997E-01 1.8400517701E-01 + -8.9160050022E-02 3.9227627579E-02 9.3511511911E-02 + -1.2406996621E-02 2.2069944205E-01 -1.0743927224E-01 + 7.5400691970E-02 -3.0704210101E-01 -1.6594570213E-01 + -2.9449900108E-01 -3.0641552696E-01 7.5164490362E-02 + -2.0213703725E-01 -7.3301876675E-01 -4.3455519089E-01 + -9.0015583591E-02 1.4536796304E-01 -3.0380228134E-02 + -1.7214465519E-01 -1.1649131650E-02 -3.3811882001E-02 + -1.0921768218E-01 -3.0984709043E-01 -6.4126986508E-03 + 2.5378073480E-01 4.1046259668E-02 -1.1996821372E-01 + 3.1962526163E-02 1.4944572141E-01 3.1524805758E-02 + 1.0037863144E-01 1.1181346705E-01 4.6710644370E-02 + -4.4296208707E-01 -4.7044479358E-01 -7.1530032587E-01 + 1.1382650501E-01 1.6171085784E-01 -2.2903526548E-01 + 1.2753585830E-01 -1.0011366486E-02 -1.0585698100E-01 + 9.3968133016E-02 -3.1267433309E-01 -3.0994831365E-01 + -2.4145423117E-01 -2.4199723375E-01 -1.5428842801E-01 + -4.8298901334E-02 -1.9198420567E-01 -7.8430124018E-02 + 3.6134538095E-01 -1.8042631418E-01 1.8130828920E-01 + 7.4422665401E-01 3.3434175172E-01 -1.4039682233E-01 + 2.3603662982E-01 -2.4828948792E-02 -1.6016347293E-01 + 2.1515714408E-01 -2.6951017724E-01 2.5660653115E-01 + -1.3381657894E-01 9.4620001572E-02 1.3523640630E-01 + 1.6413332601E-01 -1.8532275985E-02 1.3585509555E-01 + 1.5972882415E-01 -3.0802005294E-02 -8.4947612454E-02 + -3.5586175267E-01 -1.8707245394E-01 -1.9227613290E-01 + -7.2958125835E-03 6.9374410025E-02 7.5403466289E-02 + 7.3499625899E-02 1.0389620761E-01 9.6621536055E-02 + 7.3695439094E-02 1.0574084388E-01 -9.0261282144E-02 +:STRIO: + -2.3594573243E+02 1.6448955691E+01 2.5182639770E+01 + 1.6448955691E+01 -1.6162741134E+02 3.7688446381E+01 + 2.5182639770E+01 3.7688446381E+01 -2.4564423489E+02 +:STRESS: + -2.1795233466E+02 -1.5291892779E+00 -5.4431677133E+00 + -1.5291892779E+00 -2.6677401016E+02 -2.9510910691E+01 + -5.4431677133E+00 -2.9510910691E+01 -2.5418715301E+02 +:PRESIO: 2.1440579289E+02 +:PRES: 2.4630449928E+02 +:PRESIG: 2.1708586530E+02 +:MIND: +H - H: 8.7461588893E-01 +O - O: 2.2746003067E+00 +H - O: 1.1074345945E+00 +:MDSTEP: 77 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49733.9386726072 +:TEN: -2.4698549597E+01 +:KEN: 2.3333038827E-01 +:KENIG: 2.3624701813E-01 +:FEN: -2.4931879985E+01 +:UEN: -2.4697863838E+01 +:TSEN: -2.3401614711E-01 +:TENX: -2.4695855393E+01 +:R: + 1.0956145946E+01 2.0128222273E+00 1.4886950000E+00 + 4.1291129780E+00 3.0867736775E+00 1.1122973732E+01 + 1.1303751979E+01 1.1761680185E+00 8.0461010806E+00 + 9.1024980533E+00 4.7444597561E+00 8.2328892130E+00 + 4.9836779982E+00 7.4384427316E+00 1.0723107174E+01 + 5.1804425636E+00 5.1282383128E+00 1.0599477525E+01 + 9.6560233402E+00 6.2702136920E+00 1.0244599875E+01 + 5.2183099474E+00 9.3756929017E+00 1.1082330311E+01 + 1.0993880160E+01 9.6028433541E+00 9.1981722303E+00 + 8.9833036796E+00 9.5608901041E-01 1.1292064833E+01 + 3.6600766363E+00 1.4958326106E+00 7.5315548594E-01 + 9.1778766499E+00 1.4952879283E+00 1.5241391239E+00 + 3.9338225192E+00 5.0697613272E+00 4.0378416898E+00 + 7.9418380623E+00 5.2244633753E+00 2.7604173537E+00 + 3.8692116612E+00 9.1107224740E+00 1.1506268918E+01 + 1.1630777185E+01 5.4643327784E+00 9.4718910118E-01 + 1.1054952346E+00 7.0610310828E-01 2.5569529617E+00 + 6.4200516363E+00 8.7902021120E+00 5.8356104474E-01 + 2.2359661976E+00 1.0409202499E+01 6.3723784531E+00 + 6.8244730203E+00 2.2524737407E+00 4.1501480867E+00 + 4.7284421343E+00 5.7873392970E-01 5.3567364141E+00 + 3.2866409602E+00 3.9118727366E+00 4.9126812310E+00 + 3.9068052934E+00 5.9333842047E+00 4.2632771888E+00 + 8.7283134279E+00 5.1991845694E+00 6.9888271482E+00 + 1.1141983986E+01 9.5727691699E+00 7.0796559946E+00 + 3.5824031348E+00 8.2611142933E+00 6.7060657685E+00 + 5.6401107014E+00 9.4787683365E+00 6.0270566238E+00 + 2.9594411084E+00 9.2255201696E+00 3.2976181283E+00 + 2.3893012863E-01 9.9370032310E+00 5.7027532856E-01 + 1.1949511144E+01 9.8422093287E+00 7.7617356684E+00 + 2.1906984058E+00 3.8141060247E+00 8.3528413980E+00 + 2.5261017060E+00 3.1295027812E+00 8.9156434497E+00 + 8.4251779851E+00 2.4634037177E+00 9.5830099751E+00 + 8.1188191499E+00 5.2443862741E+00 1.0460864646E+01 + 1.1932171883E+00 8.8956280281E+00 8.6703634682E+00 + 9.6248652883E+00 6.5211504346E+00 7.9765170347E+00 + 8.7335532619E-01 1.0905159869E+01 1.7045736257E+00 + 7.6929438819E+00 1.1063695143E+00 1.5275630890E+00 + 5.7779447180E+00 1.1976037404E+01 3.4148111795E-01 + 9.6400753499E+00 1.2714799107E+00 3.2868945694E+00 + 2.4838912762E+00 1.1929786345E+01 2.5021884337E+00 + 7.8939933429E+00 3.0322788677E+00 1.6836753929E+00 + 1.6603644675E-01 6.0489240729E+00 3.6943208413E+00 + 7.2410479308E+00 7.4260589934E+00 2.4851849034E+00 + 1.1315288363E+01 5.6231824093E+00 6.3432460731E+00 + 9.9688579740E+00 1.0683003494E+00 6.0608988815E+00 + 3.0872191720E+00 1.0118771279E+01 5.9949636869E+00 + 8.6699516303E+00 8.9475803062E+00 9.9593822183E+00 + 3.9766481420E+00 1.2560810051E+00 8.2821223971E+00 + 3.1168255460E+00 2.9828879676E+00 5.7245029674E+00 + 1.0113469672E+01 3.1270313108E+00 7.1971645834E+00 + 1.1596992819E+01 4.7299290324E+00 6.5905307963E+00 + 6.6728392423E+00 7.6420943671E+00 4.8639986847E+00 + 6.0110058995E+00 7.1430475297E+00 6.1549128055E+00 + 3.2382851168E-01 4.2402654017E-01 6.6576644510E-01 + 3.7015520665E+00 1.1790463428E+01 2.3827083271E-01 + 8.0327472926E+00 1.1557709289E+01 1.1518819308E+01 + 1.1354487314E+01 4.5714897015E+00 4.2171386071E-01 + 3.6899834229E+00 3.8617021547E+00 8.9242999153E-01 + 7.1935426315E+00 4.1741064840E+00 1.9725542118E-01 + 2.9498620677E-01 8.3695195650E+00 7.1250310521E-01 + 2.4703824594E+00 7.7652142711E+00 7.1041860650E-01 + 7.9163470217E+00 7.3271263125E+00 1.1992783059E+01 + 6.2216720968E-03 1.1564400519E+01 5.2813997819E+00 + 4.4597433509E+00 1.1936373827E+01 4.7361991343E+00 + 7.3364558497E+00 1.6344254219E-01 5.0876067104E+00 + 1.1643375963E+01 3.8174913209E+00 4.6590040782E+00 + 3.7968810646E+00 3.5986210447E+00 3.1471700223E+00 + 8.2129975187E+00 4.7188135408E+00 5.1649528929E+00 + 5.5439556897E-01 8.1182406344E+00 4.9556474850E+00 + 4.1132748517E+00 9.0304152559E+00 4.0765365390E+00 + 7.7561240943E+00 8.2772672888E+00 4.4228926834E+00 + 8.6925357210E-02 1.1761719202E+01 1.0058624943E+01 + 5.1070376395E+00 6.6919759911E-01 7.4705659264E+00 + 9.2532924826E+00 2.8948306587E-01 7.7423959466E+00 + 1.1841021747E+01 3.4283141276E+00 8.4972710886E+00 + 3.9054927031E+00 4.5468849444E+00 7.9937283596E+00 + 7.3047613656E+00 4.1355013083E+00 9.0714582359E+00 + 5.8529178716E-01 6.6984127431E+00 8.4671394570E+00 + 4.5179011834E+00 7.7718743724E+00 8.4120834384E+00 + 7.8142171383E+00 8.1266800195E+00 8.3464735135E+00 +:V: + -5.6727486050E-03 -1.3058624504E-03 9.8005615136E-03 + 2.1094703377E-03 1.7999674650E-03 -1.1607015648E-02 + 9.8643888324E-03 8.6418428564E-03 -1.2254460871E-02 + -1.2851396948E-02 3.6244160840E-03 -6.0254785274E-03 + 2.6293902963E-04 8.8977009265E-03 6.7433992190E-05 + -8.8418670506E-03 -4.5969062913E-03 -1.2464727030E-03 + 7.8055412826E-03 -7.9346135304E-03 -9.3402145929E-03 + 6.5509791156E-03 1.0906732343E-03 -4.8230251602E-03 + 1.1111894394E-02 2.1453336254E-03 -8.7500192706E-03 + -5.8473316486E-03 4.9883781280E-03 -1.0652660597E-02 + 7.0868066720E-05 4.7129979287E-03 -5.3263806255E-03 + 7.2938340322E-03 2.2266734295E-03 -1.1168855376E-02 + 1.1317826113E-02 2.6941848216E-03 -1.4495701378E-03 + 1.3638423647E-02 -4.2317938198E-03 7.2290900979E-04 + -1.1965890294E-02 1.2738515107E-02 -1.2766049818E-02 + -6.9326528343E-05 -5.6856786194E-03 -3.5419240355E-03 + -1.1368821057E-02 1.2549355760E-02 5.0109166260E-04 + -7.3551733524E-03 -1.7276826201E-04 -4.3272241769E-03 + 3.7111081904E-03 -8.8730089540E-03 -3.9459056421E-03 + 8.7273461614E-03 1.1276403173E-03 -9.4004120024E-03 + -3.0110508782E-03 1.2964107012E-02 5.0781173236E-03 + 7.8748581354E-03 -4.0966366481E-03 -3.8047120200E-03 + 1.8540054427E-03 8.5930713388E-03 -5.9443746705E-03 + 6.0542257349E-03 2.8820064382E-03 9.4705130984E-03 + -3.7060482795E-03 -2.5309783123E-03 -3.4619980993E-03 + -3.9798002307E-03 -5.7560178548E-04 8.0576547951E-03 + -8.3236910430E-03 1.0663165569E-03 -4.0033445518E-03 + 8.9181909705E-03 -3.6031685120E-03 1.4256053080E-02 + -1.2901633562E-02 -2.2224065619E-03 8.7971364434E-04 + 1.4456011017E-02 -8.7103901389E-03 -1.5361211587E-02 + 3.9576263872E-03 5.5975903145E-03 -1.5345754068E-02 + -1.1088963884E-06 -5.2719891954E-03 -2.0980335914E-03 + 4.4503438530E-03 -6.6300011588E-03 -2.3097682922E-03 + -1.2193351773E-02 -6.6740701014E-03 -1.0760207013E-03 + -8.6485582801E-03 6.7655161879E-03 -1.0617319391E-02 + 6.4404595497E-03 -7.9118509648E-04 -1.2288622857E-02 + 2.9865050104E-03 -6.3564927368E-03 -8.0897201547E-04 + 1.1846336454E-02 7.9841446079E-03 -5.7778054152E-03 + -1.0493267471E-02 3.9853858210E-03 -6.9080147209E-03 + -5.9257057185E-03 -3.8307041254E-03 1.8583829732E-03 + -2.5838625301E-03 -1.3489663111E-02 -2.9427169991E-03 + -6.5350282487E-04 5.0723967959E-03 -2.5912421341E-03 + -2.1107200959E-03 -3.0377455340E-04 1.2590587424E-03 + 9.4038747680E-03 -2.2509335402E-03 -1.2421996127E-02 + 8.8980894095E-03 1.2789038342E-03 8.1596338006E-03 + -1.8283177392E-03 1.0685960661E-02 -7.6394362659E-03 + -3.7061525358E-03 -4.7990287291E-03 -5.2610364700E-03 + 4.0474880697E-03 -7.0567240075E-03 1.1081134053E-02 + 2.3110271910E-03 -6.2596302918E-03 1.0004605192E-02 + -8.5123190551E-04 8.0886709575E-05 -8.0305800814E-03 + 5.1876540849E-03 -5.4790799680E-04 9.2621032868E-04 + -2.2548648743E-03 -1.0095220450E-02 -1.5629532523E-03 + -4.8087404917E-03 -4.8252747118E-03 1.8572563508E-03 + -7.1483222513E-03 -5.6572993898E-04 -6.6086445507E-04 + 1.0349240722E-03 1.7524715684E-03 1.1359847119E-03 + -1.5660415462E-04 -1.9094698948E-03 -4.1121201934E-04 + -1.1279564840E-03 -1.6519453938E-03 -1.3983396616E-03 + -2.5300415971E-03 2.0198038046E-03 9.3403877425E-04 + -1.3875802226E-03 1.0334011006E-03 3.0424039619E-03 + -2.4948490711E-03 1.7434930805E-04 2.9030227182E-04 + 1.7780208211E-05 -2.0592374523E-04 1.2656433259E-03 + -4.4863216780E-03 -1.2937562640E-03 1.7719342920E-03 + -2.0605076585E-03 -2.0424308977E-03 1.0627986035E-03 + 2.3278861482E-04 -1.1187860414E-03 3.3235660651E-03 + -5.7447735391E-04 -1.2644235022E-03 -7.7202996641E-04 + -1.6347282267E-03 2.4348707515E-04 2.2149671170E-03 + -1.0674139689E-03 -1.0900594284E-03 1.2264975837E-03 + 1.1091172838E-04 -1.0389240941E-03 -3.3358997647E-03 + -9.7665995147E-05 1.1259039339E-03 1.4499963404E-03 + 1.4474667105E-03 3.2204993390E-04 2.8461165790E-03 + 1.4308219546E-05 3.4133869430E-03 -1.8687179808E-03 + 2.3243045899E-03 2.0819714703E-03 -1.8482193378E-04 + 1.9115235413E-03 -9.1535490067E-04 5.8652580839E-03 + 3.5365040195E-03 1.8777726845E-03 -9.5414875214E-04 + 3.5971411179E-03 1.1343969245E-03 -7.2494205654E-04 + 2.9514116695E-04 -2.7181293945E-03 4.1582651122E-04 + 2.7400577061E-04 2.4390135245E-03 -7.6850674544E-04 + -2.7806546427E-03 7.3588124831E-04 1.8231272870E-03 + 1.8911968530E-03 -3.1031609620E-03 1.2021988770E-03 + 1.4074982688E-03 -3.4971276277E-04 8.7180836103E-04 + -4.7233475329E-04 3.6004342082E-04 2.6634650140E-04 +:F: + -9.8064280443E-02 1.1576959621E-01 1.1506778220E-01 + -5.6341121295E-02 -2.8749874854E-02 -1.0172427231E-01 + -8.2540407369E-02 -1.6026657769E-02 -6.7654684735E-02 + 3.5411446097E-01 5.5174047814E-02 5.5242093652E-02 + -8.4926112222E-02 -1.4396586627E-01 8.8302025504E-02 + -4.1731279978E-03 -4.2195711223E-02 1.8526420723E-04 + -8.7200770622E-03 8.7676527592E-02 -2.5287258943E-03 + 1.4107026663E-01 1.4320087980E-01 -8.5838230247E-02 + 4.4520583396E-02 -1.3883824528E-01 1.0767138567E-01 + 1.3639350460E-01 3.6085944792E-01 -4.1142095748E-02 + 2.1509728038E-02 2.2998433841E-01 7.9966545655E-02 + 1.1893258186E-01 3.0225283962E-02 1.2711547711E-02 + 7.3695738462E-02 1.1833109015E-01 -3.7864168846E-02 + 5.3550472780E-02 -1.4077012229E-02 2.8654434914E-02 + -3.1770478961E-01 -6.7773809140E-02 5.8793536088E-02 + 1.9950804212E-01 5.9392452489E-01 4.8941009956E-01 + -8.1645962051E-02 2.0046213349E-01 9.2459773454E-02 + 3.0958982980E-02 -3.2920603069E-02 1.3469918189E-01 + -2.9729153197E-01 2.3396518100E-02 8.9237116467E-02 + 4.7295708799E-02 -2.6081088191E-02 -2.3551215278E-02 + 3.4851749513E-01 5.4149677857E-01 3.0493423242E-01 + -1.6055810165E-01 1.3066210435E-01 2.3860633210E-01 + 6.8489683911E-03 3.1471594101E-01 1.1664928071E-01 + 7.1042242803E-02 1.0875595324E-01 4.2058050610E-02 + -1.9253580418E-01 -1.6972143612E-01 -2.4783600157E-01 + -3.4751043132E-02 1.4562591050E-01 -9.4553059535E-02 + -2.3868499540E-02 -2.8641603122E-02 -2.8414018226E-02 + -6.0975843380E-01 2.1153646509E-02 -3.0965474594E-01 + -1.7358467977E-01 1.0510890551E-01 -1.0579469943E-01 + 2.1533166026E-01 1.2903955877E-01 7.1930569803E-02 + -3.0503372834E-01 1.6195300762E-01 -1.6416382793E-01 + 9.3330260082E-02 -2.0596758075E-01 1.9761284838E-01 + 1.5257598402E-01 -7.5091032007E-02 -2.6645191828E-02 + 2.2044258817E-01 1.4794316249E-01 4.9273576230E-02 + 1.6382468031E-02 -3.5858454257E-02 -9.1036355483E-03 + 3.8926177394E-02 2.2199673657E-02 -5.7415885166E-02 + 9.8653337184E-02 -2.6292502591E-01 2.0936538349E-01 + -5.7855023208E-02 -1.0595772637E-02 7.5757435376E-02 + 1.2156682449E-01 9.3217220356E-02 1.0293536042E-01 + -1.2894149215E-01 3.1650652815E-03 -2.0648541963E-02 + 1.6928505382E-01 -6.8802569173E-02 1.0911064092E-02 + 1.4395528326E-01 -1.3673948402E-01 2.7177549061E-01 + -8.6465985684E-02 6.6626649885E-02 8.9089360403E-02 + 4.5149865144E-02 -3.1157668163E-02 -1.4833032008E-01 + -1.9421999684E-01 2.9945983292E-01 -6.1642424018E-02 + -9.2478788347E-03 -7.3504255057E-02 -1.0662316096E-01 + 2.1262435190E-01 -5.3028249711E-02 -7.0765296001E-02 + 9.3650704678E-02 -1.1906340097E-01 4.7251739835E-02 + -3.6095892775E-01 1.7054175589E-01 1.9732596879E-01 + 2.5744707055E-02 -1.2640329779E-01 1.9330259109E-01 + -1.4365764061E-01 -1.0115806466E-01 -7.3617323365E-02 + -3.9607752062E-02 -1.4409045108E-01 1.6751936963E-01 + -4.2642772171E-01 -2.1926549237E-01 1.6401611701E-01 + -9.1259339069E-02 4.4371977383E-02 8.6389474129E-02 + -6.2057152525E-03 2.0068082211E-01 -9.8155470420E-02 + 5.1646422710E-02 -3.0813604167E-01 -1.6459400075E-01 + -2.9000723952E-01 -2.9013279367E-01 8.5830100431E-02 + -2.2164085461E-01 -7.4562849174E-01 -4.3404390340E-01 + -7.9792086642E-02 1.2682448905E-01 -6.6257888712E-02 + -1.8377118449E-01 -1.1470606726E-02 -3.0454605559E-02 + -9.0960447856E-02 -3.1419366301E-01 -3.2824049095E-03 + 2.5835159738E-01 4.7012171549E-02 -1.3415960335E-01 + 2.3760276126E-02 1.5873848006E-01 3.5218143042E-02 + 1.0250184442E-01 1.1789596242E-01 3.7803993429E-02 + -4.3175300840E-01 -4.9552253426E-01 -7.0429597183E-01 + 1.1310706470E-01 1.7186756296E-01 -2.3541225061E-01 + 1.3250038385E-01 -6.7558205711E-03 -1.2031974082E-01 + 8.0834290963E-02 -2.9411014796E-01 -3.0896837894E-01 + -2.3853412804E-01 -2.3716049959E-01 -1.3632392333E-01 + -4.4211303955E-02 -1.9311537321E-01 -7.9118789804E-02 + 4.1517347667E-01 -1.9916715925E-01 1.9423214350E-01 + 7.0169130595E-01 3.1197427787E-01 -1.4825195131E-01 + 2.3077404424E-01 -1.6489981410E-02 -1.6641887068E-01 + 2.1220543524E-01 -2.5405039045E-01 2.6178188302E-01 + -1.1698928021E-01 1.1305332085E-01 1.2778904607E-01 + 1.7292059579E-01 -1.1206542454E-02 1.5015617919E-01 + 1.8182043373E-01 -2.0416943968E-02 -8.1930474018E-02 + -3.6679915478E-01 -2.2419714516E-01 -1.9901692383E-01 + -1.7767987803E-03 6.5044208186E-02 8.1736398643E-02 + 7.8759057003E-02 1.0362206785E-01 1.0546219768E-01 + 9.0956389680E-02 1.1264194574E-01 -7.2598440247E-02 +:STRIO: + -2.3552444754E+02 1.6191973378E+01 2.6368435029E+01 + 1.6191973378E+01 -1.6316927699E+02 3.7726380193E+01 + 2.6368435029E+01 3.7726380193E+01 -2.4478678941E+02 +:STRESS: + -2.1838066948E+02 -1.3872470773E+00 -7.1631413380E+00 + -1.3872470773E+00 -2.6732942336E+02 -2.8910157717E+01 + -7.1631413380E+00 -2.8910157717E+01 -2.5677723569E+02 +:PRESIO: 2.1449350464E+02 +:PRES: 2.4749577618E+02 +:PRESIG: 2.1717467345E+02 +:MIND: +H - H: 8.9297008306E-01 +O - O: 2.2577728161E+00 +H - O: 1.0722075738E+00 +:MDSTEP: 78 +:MDTM: 19.01 +:TWIST: 0 +:TEL: 50000 +:TIO: 50013.8750995964 +:TEN: -2.4695545295E+01 +:KEN: 2.3464373037E-01 +:KENIG: 2.3757677700E-01 +:FEN: -2.4930189026E+01 +:UEN: -2.4695628262E+01 +:TSEN: -2.3456076374E-01 +:TENX: -2.4693499300E+01 +:R: + 1.0932461803E+01 2.0076921572E+00 1.5294865555E+00 + 4.1377041587E+00 3.0941493340E+00 1.1074743840E+01 + 1.1344347508E+01 1.2118633323E+00 7.9952734059E+00 + 9.0501838320E+00 4.7595745481E+00 8.2081034165E+00 + 4.9845675390E+00 7.4748981926E+00 1.0723591530E+01 + 5.1438731664E+00 5.1091326395E+00 1.0594323994E+01 + 9.6882776892E+00 6.2376094249E+00 1.0205973719E+01 + 5.2457255295E+00 9.3805359650E+00 1.1062188093E+01 + 1.1039929662E+01 9.6113908078E+00 9.1622429319E+00 + 8.9594433751E+00 9.7755506064E-01 1.1247922052E+01 + 3.6604197291E+00 1.5158553906E+00 7.3131789298E-01 + 9.2083122900E+00 1.5045652120E+00 1.4779873077E+00 + 3.9807914221E+00 5.0811767649E+00 4.0317598221E+00 + 7.9983553700E+00 5.2069328303E+00 2.7634731596E+00 + 3.8189951759E+00 9.1632364183E+00 1.1453620220E+01 + 1.1630954896E+01 5.4422058074E+00 9.3368294502E-01 + 1.0582969714E+00 7.5845924084E-01 2.5592400987E+00 + 6.3897112476E+00 8.7894111191E+00 5.6598219413E-01 + 2.2506190676E+00 1.0372568505E+01 6.3562704777E+00 + 6.8606692620E+00 2.2570756454E+00 4.1112240934E+00 + 4.7168031184E+00 6.3359876509E-01 5.3784433528E+00 + 3.3188285132E+00 3.8952379314E+00 4.8975047320E+00 + 3.9144872460E+00 5.9696476748E+00 4.2389696716E+00 + 8.7535120220E+00 5.2113543324E+00 7.0280840736E+00 + 1.1126211942E+01 9.5619089512E+00 7.0647643451E+00 + 3.5658664226E+00 8.2590732244E+00 6.7391627857E+00 + 5.6056380359E+00 9.4831107176E+00 6.0104373094E+00 + 2.9948971388E+00 9.2106708891E+00 3.3558438567E+00 + 1.8517994309E-01 9.9280585866E+00 5.7366655958E-01 + 9.1883657983E-03 9.8064936257E+00 7.6983869752E+00 + 2.2063525681E+00 3.8376281045E+00 8.2890070986E+00 + 2.5263143513E+00 3.1072245632E+00 8.9074283745E+00 + 8.4439345617E+00 2.4358149620E+00 9.5733974405E+00 + 8.0689147110E+00 5.2171344228E+00 1.0456530162E+01 + 1.1574949355E+00 8.9235188765E+00 8.6264413879E+00 + 9.6515861449E+00 6.5179306835E+00 7.9255719370E+00 + 8.8593365950E-01 1.0878264834E+01 1.7017159654E+00 + 7.7417918988E+00 1.1393579933E+00 1.5038491310E+00 + 5.7348397137E+00 1.1992733294E+01 3.1315718588E-01 + 9.6152734020E+00 1.2556479382E+00 3.2945306207E+00 + 2.4736014430E+00 1.1873848638E+01 2.4900461729E+00 + 7.8916262773E+00 3.0529341372E+00 1.6735935975E+00 + 1.5710770844E-01 6.0478230911E+00 3.6997342043E+00 + 7.2800365139E+00 7.4166792279E+00 2.4334767214E+00 + 1.1351628462E+01 5.6291674754E+00 6.3768413580E+00 + 9.9612766523E+00 1.1123139766E+00 6.0290628831E+00 + 3.0723897261E+00 1.0098804649E+01 5.9730454462E+00 + 8.6869053124E+00 8.9181247731E+00 1.0005310888E+01 + 3.9853637157E+00 1.2305953943E+00 8.3239490998E+00 + 3.1133657623E+00 2.9829282115E+00 5.6917477438E+00 + 1.0134585410E+01 3.1245303502E+00 7.2008229650E+00 + 1.1587577130E+01 4.6878515584E+00 6.5844581474E+00 + 6.6519633513E+00 7.6216322894E+00 4.8720598930E+00 + 5.9812363378E+00 7.1408116061E+00 6.1523813138E+00 + 3.2810593631E-01 4.3133152608E-01 6.7043479727E-01 + 3.7009196664E+00 1.1782477795E+01 2.3652231083E-01 + 8.0279984020E+00 1.1550793753E+01 1.1513062549E+01 + 1.1343961061E+01 4.5796227888E+00 4.2544878201E-01 + 3.6842226246E+00 3.8660122607E+00 9.0499042382E-01 + 7.1831729899E+00 4.1748240292E+00 1.9844685055E-01 + 2.9503307312E-01 8.3685760432E+00 7.1773537303E-01 + 2.4519079464E+00 7.7598785739E+00 7.1770595747E-01 + 7.9078341191E+00 7.3187277037E+00 1.1997187878E+01 + 7.2142488290E-03 1.1559809065E+01 5.2951532646E+00 + 4.4572414742E+00 1.1931000451E+01 4.7328005530E+00 + 7.3297296550E+00 1.6449967986E-01 5.0966962625E+00 + 1.1639001203E+01 3.8129821228E+00 4.6640401921E+00 + 3.7973633514E+00 3.5942390864E+00 3.1332860891E+00 + 8.2125237938E+00 4.7233994813E+00 5.1709084485E+00 + 5.6036765455E-01 8.1195156746E+00 4.9673925325E+00 + 4.1134556621E+00 9.0444706993E+00 4.0688666048E+00 + 7.7659403158E+00 8.2859673129E+00 4.4220850360E+00 + 9.4896814677E-02 1.1757929527E+01 1.0082828071E+01 + 5.1217226866E+00 6.7688744596E-01 7.4666973798E+00 + 9.2681317983E+00 2.9420673816E-01 7.7394358718E+00 + 1.1842292774E+01 3.4170718205E+00 8.4990344602E+00 + 3.9066789469E+00 4.5569638868E+00 7.9905267029E+00 + 7.2931563361E+00 4.1384783667E+00 9.0789382581E+00 + 5.9311105836E-01 6.6856007349E+00 8.4721343033E+00 + 4.5237440370E+00 7.7704587288E+00 8.4157191254E+00 + 7.8122907615E+00 8.1282017453E+00 8.3475535413E+00 +:V: + -5.7368330441E-03 -1.2174500507E-03 9.8852875966E-03 + 2.0890153965E-03 1.7643038741E-03 -1.1729806127E-02 + 9.8554764476E-03 8.6292468418E-03 -1.2297560297E-02 + -1.2607984208E-02 3.6420879523E-03 -5.9422088609E-03 + 2.1718508880E-04 8.7956211670E-03 1.2907092134E-04 + -8.8686650969E-03 -4.6034365865E-03 -1.2463828394E-03 + 7.8425188064E-03 -7.8880630119E-03 -9.3459698129E-03 + 6.6704598847E-03 1.1933109718E-03 -4.8943047907E-03 + 1.1115961733E-02 2.0548067530E-03 -8.6671097372E-03 + -5.7234069152E-03 5.2657879661E-03 -1.0713825775E-02 + 7.5905342882E-05 4.8777686582E-03 -5.2751866710E-03 + 7.3971486054E-03 2.2525420046E-03 -1.1160840135E-02 + 1.1431231619E-02 2.6338581461E-03 -1.5023904100E-03 + 1.3686448077E-02 -4.2375600601E-03 7.3807377182E-04 + -1.2179285750E-02 1.2716091133E-02 -1.2752893860E-02 + 3.8266507755E-04 -4.3301665916E-03 -2.6598348240E-03 + -1.1415427909E-02 1.2717213963E-02 6.2033162610E-04 + -7.3591525238E-03 -1.6927577419E-04 -4.2321952501E-03 + 3.3316863764E-03 -8.7877081022E-03 -3.7710246623E-03 + 8.7592218605E-03 1.1302588889E-03 -9.4312006179E-03 + -2.4577282152E-03 1.4358198498E-02 6.1658119666E-03 + 7.7495001312E-03 -3.9977972882E-03 -3.6045853530E-03 + 1.8414991120E-03 9.1249690389E-03 -5.7934524792E-03 + 6.0924134644E-03 2.9865406405E-03 9.4396194910E-03 + -3.9484569469E-03 -2.6665364387E-03 -3.6865603986E-03 + -4.0275398742E-03 -5.0751453618E-04 8.0042587082E-03 + -8.3226562429E-03 1.0670047748E-03 -3.9900294898E-03 + 8.2601569303E-03 -3.5460616086E-03 1.3883152422E-02 + -1.3054077815E-02 -2.0633764002E-03 7.8016079646E-04 + 1.4690670456E-02 -8.6040189816E-03 -1.5278166402E-02 + 3.6717773123E-03 5.8312093871E-03 -1.5577036122E-02 + 1.0513829839E-04 -5.6015613154E-03 -1.8132843926E-03 + 4.5520970163E-03 -6.7043900423E-03 -2.3176535096E-03 + -1.2048025153E-02 -6.5666956467E-03 -1.0375685545E-03 + -8.6068020486E-03 6.7532526094E-03 -1.0609341082E-02 + 6.4891423181E-03 -7.5680691258E-04 -1.2332199851E-02 + 3.0683923399E-03 -6.5382408289E-03 -6.2269917489E-04 + 1.1773084608E-02 7.9669018811E-03 -5.7104710591E-03 + -1.0412252691E-02 4.0418228546E-03 -6.8502645558E-03 + -5.9927342576E-03 -3.8390817746E-03 1.8665144261E-03 + -2.4625256520E-03 -1.3548819767E-02 -2.8982568814E-03 + -5.6770277211E-04 4.9935134995E-03 -2.4051343239E-03 + -2.1593024802E-03 -2.6207927732E-04 1.2943607366E-03 + 9.4331020018E-03 -2.2782660110E-03 -1.2524531103E-02 + 8.7348993049E-03 1.6910854478E-03 8.0843375466E-03 + -1.8320277522E-03 1.0670088730E-02 -7.7465248414E-03 + -3.4049093007E-03 -4.8911006487E-03 -5.3625621370E-03 + 4.1248311702E-03 -7.1056856196E-03 1.1130406303E-02 + 1.9700936536E-03 -6.1166134395E-03 1.0237781438E-02 + -8.7345525430E-04 -7.4252441556E-05 -7.8457517816E-03 + 5.0785936916E-03 -6.1813356854E-04 8.6834403950E-04 + -2.2207266406E-03 -1.0354375286E-02 -1.4214475904E-03 + -5.3066675873E-03 -5.1150855032E-03 2.0294177832E-03 + -7.2418845955E-03 -5.8960801889E-04 -5.6434530613E-04 + 1.0277197218E-03 1.7806832281E-03 1.1331198174E-03 + -1.5020818751E-04 -1.9391018793E-03 -4.2827791314E-04 + -1.1541059714E-03 -1.6871652214E-03 -1.3950551874E-03 + -2.5904484855E-03 1.8393465178E-03 8.2676150047E-04 + -1.4026576847E-03 1.0530536241E-03 3.0188134531E-03 + -2.5133752934E-03 1.6786179972E-04 2.9888242171E-04 + -1.5435304175E-05 -2.4362199663E-04 1.2661043319E-03 + -4.4493069543E-03 -1.3032107896E-03 1.7642085797E-03 + -2.0544833688E-03 -2.0264330108E-03 1.0706490823E-03 + 2.4043926473E-04 -1.1056053867E-03 3.3236425601E-03 + -6.6657042909E-04 -1.4250024883E-03 -9.6236771890E-04 + -1.6128229555E-03 2.5199212236E-04 2.1926426823E-03 + -1.0544921635E-03 -1.1006606867E-03 1.2053409079E-03 + 1.1946722497E-04 -1.0840414683E-03 -3.3599017790E-03 + -1.2005454870E-04 1.1066937769E-03 1.4347245964E-03 + 1.4426466265E-03 3.0400440769E-04 2.8390285514E-03 + 8.4289118778E-05 3.3839324909E-03 -1.8449969244E-03 + 2.4214899329E-03 2.1321121206E-03 -2.1292416863E-04 + 1.9331142641E-03 -9.2010827138E-04 5.8447785508E-03 + 3.5751896906E-03 1.8576018375E-03 -9.1837512864E-04 + 3.5856752107E-03 1.1379785071E-03 -7.0926075180E-04 + 3.0814454655E-04 -2.7279079793E-03 4.3788774653E-04 + 2.9807954594E-04 2.4459938862E-03 -7.8167708294E-04 + -2.8204441263E-03 7.1350081132E-04 1.7988364771E-03 + 1.8962720354E-03 -3.0975908714E-03 1.2165464219E-03 + 1.4094484390E-03 -3.3787318135E-04 8.8242133654E-04 + -4.6427373287E-04 3.7318237632E-04 2.5783743013E-04 +:F: + -7.2821958206E-03 4.3096685743E-02 2.0802866940E-02 + 1.6908787450E-02 -3.7219304869E-02 -9.9034631905E-02 + 5.2108393438E-02 -1.9132782079E-02 9.3063450959E-03 + 9.6980048200E-02 -2.9175517978E-02 1.0148721801E-01 + 3.3234461649E-03 -5.0406074263E-02 2.1003520512E-02 + -3.0295515243E-02 3.7414045480E-02 1.8206975120E-03 + 6.2792428865E-02 6.7044463924E-03 6.1492854554E-03 + 6.1303635311E-02 3.7365259090E-02 -3.3538429991E-02 + -5.3761595275E-02 -2.5024766875E-02 5.2454670559E-02 + 9.2234581204E-02 1.2415301741E-01 -5.1645739010E-02 + -1.2673551805E-02 5.5501843503E-02 1.8792830361E-02 + 5.3645928219E-02 1.2392922811E-02 1.8060400373E-02 + 1.1083324470E-01 -2.2940184395E-01 -5.3744408692E-02 + 1.1489615707E-02 1.0110685714E-02 -2.8078859184E-03 + -4.3346171702E-02 9.1011808157E-03 -1.6530830545E-02 + 6.0287894570E-01 1.8205293405E+00 1.0815434777E+00 + 1.5760010003E-02 7.8895972180E-02 1.1844865952E-01 + -2.7126467914E-02 3.9375691822E-02 4.0387097763E-02 + -3.8167893407E-01 1.4115631396E-01 2.2702155060E-01 + -3.6445962459E-03 2.9058625547E-02 -1.7173284248E-02 + 6.3808964155E-01 1.9138088189E+00 1.6181993768E+00 + -7.3617500060E-02 5.0846107902E-02 1.2225422836E-01 + -3.1794101600E-02 6.1667223552E-01 1.6004299854E-01 + -1.2227478278E-02 7.2522827679E-02 -1.1092322995E-01 + -2.3224921663E-01 -6.7144747792E-02 -1.4563327000E-01 + -4.4091288036E-02 -2.3918500981E-02 -1.2161052438E-02 + 3.8035512219E-02 2.8283607743E-02 5.7978557346E-02 + -5.7146171275E-01 8.5548534529E-02 -3.7336136426E-01 + -7.7891847242E-02 1.8046149406E-01 -7.2214585312E-02 + 1.7977410757E-01 7.2672133510E-02 9.8229714061E-02 + -2.0821047137E-01 2.4442847490E-01 -2.2362907246E-01 + 9.5259963138E-02 -3.7121271624E-01 3.1092437789E-01 + 2.1443211354E-02 -4.7127794870E-02 1.6070504995E-02 + 5.5574442825E-02 5.2532891823E-02 2.0572871613E-02 + 7.0546252414E-02 4.0685720093E-03 3.8993014426E-02 + 3.7945117383E-02 3.9993558022E-02 -1.7295313417E-03 + 4.2272486732E-02 -5.0261364096E-02 1.2246694045E-01 + -8.9715363974E-02 -3.1837295981E-02 5.2319839805E-02 + 3.7778397305E-02 1.0546884857E-03 9.8042209770E-03 + 1.8743959951E-02 -1.2360789502E-02 3.2328952998E-02 + 4.9915275241E-02 -1.6217566969E-02 7.2364739594E-02 + 9.3077188676E-03 -1.0792187159E-02 6.2404058566E-02 + 3.3590417416E-03 7.8323849428E-03 -2.8293482231E-02 + -7.2019449266E-03 -1.4023013175E-02 -1.5267836087E-02 + -1.0862327246E-01 4.3026729780E-01 -8.4095511416E-02 + 5.3709787705E-03 2.9502029010E-02 -7.2142240629E-02 + 3.2757193574E-01 -1.0329023349E-01 -1.0164917978E-01 + 3.7637440800E-02 4.2610058252E-02 2.3791452564E-02 + -2.4762091574E-01 9.2585562740E-02 2.0174119587E-01 + -6.3930144656E-02 -1.4908823877E-01 1.4666335668E-01 + -5.7609059177E-02 -2.2680559625E-02 -3.0467271859E-02 + 1.0354328492E-01 -3.0095443158E-01 8.5968197381E-02 + -4.5026858595E-01 -2.8800025502E-01 1.3881888292E-01 + -6.4224534847E-02 -8.5917486207E-02 8.5910809659E-02 + -1.0755416374E-01 1.7648262092E-01 4.4392853412E-02 + 4.0379742882E-02 -8.7206578413E-02 -7.1196811443E-02 + -6.5428380381E-02 -1.8702898051E-01 -2.3064178393E-02 + -6.0032647902E-01 -1.8225930586E+00 -1.0895604309E+00 + -1.1647252357E-01 1.3811638377E-01 -3.0217005791E-01 + -4.8091463011E-02 -8.2055106358E-02 1.4801892658E-01 + -3.7758862647E-01 -2.1492978470E-01 -5.1106385722E-03 + 3.1634929098E-01 -1.6509724490E-01 4.3758613631E-03 + 8.5429088616E-02 9.0866226354E-02 6.2967570800E-02 + 2.6332776357E-03 8.1116840302E-02 -7.5834913159E-02 + -8.6000240307E-01 -1.7537677134E+00 -1.9703880477E+00 + 2.1499438889E-01 -5.4811302464E-02 -1.0542728546E-01 + 6.2258122710E-02 -1.2989519067E-01 -1.9242270801E-01 + 3.8493365417E-02 -3.2982099164E-01 9.7938020517E-03 + -7.5995966707E-02 -4.6952248998E-02 -9.6070771159E-02 + -4.0784863425E-02 -6.5116825161E-02 -5.4313835462E-02 + 5.7139120128E-01 -2.5630806639E-01 1.6222537791E-01 + 6.4127445719E-01 3.7051134206E-01 -2.4581565020E-01 + 5.1162347578E-02 -3.9761422443E-02 -1.9136167171E-01 + 2.9164862240E-01 -5.2455606274E-02 2.5385520322E-01 + -8.7009150009E-02 -7.5901709142E-02 1.0184851462E-01 + 6.9544728081E-03 -9.4686706433E-02 1.5601481704E-01 + 1.5439629658E-01 9.0139600296E-02 -9.4728457261E-02 + -1.6151302764E-01 -1.0002713202E-01 -1.6493766051E-01 + 5.1082703603E-02 5.0010179517E-02 1.0641779845E-01 + -6.7824089604E-02 6.7431616582E-02 3.3922258564E-02 + 2.8262390368E-02 6.8381021353E-02 -5.0513940024E-02 +:STRIO: + -2.3576724518E+02 1.5387669299E+01 2.7631592808E+01 + 1.5387669299E+01 -1.6652375831E+02 3.7197654870E+01 + 2.7631592808E+01 3.7197654870E+01 -2.4481145635E+02 +:STRESS: + -2.5230480826E+02 -1.8852095562E+01 -1.4618482496E+01 + -1.8852095562E+01 -3.0604744632E+02 -4.3130082889E+01 + -1.4618482496E+01 -4.3130082889E+01 -3.0412224531E+02 +:PRESIO: 2.1570081995E+02 +:PRES: 2.8749149996E+02 +:PRESIG: 2.1839708020E+02 +:MIND: +H - H: 9.1472002447E-01 +O - O: 2.2411206636E+00 +H - O: 1.0414974265E+00 +:MDSTEP: 79 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 50000 +:TIO: 50323.4447446784 +:TEN: -2.4695915838E+01 +:KEN: 2.3609609886E-01 +:KENIG: 2.3904730010E-01 +:FEN: -2.4932011936E+01 +:UEN: -2.4697451173E+01 +:TSEN: -2.3456076374E-01 +:TENX: -2.4694468958E+01 +:R: + 1.0908712234E+01 2.0027560159E+00 1.5704292730E+00 + 4.1463855311E+00 3.1013614266E+00 1.1025988474E+01 + 1.1385239765E+01 1.2475170016E+00 7.9444214743E+00 + 8.9982517769E+00 4.7745735397E+00 8.1837573981E+00 + 4.9854737442E+00 7.5111673433E+00 1.0724174368E+01 + 5.1071140047E+00 5.0901758347E+00 1.0589172090E+01 + 9.7208674398E+00 6.2049930204E+00 1.0167324830E+01 + 5.2734631418E+00 9.3855595246E+00 1.1041862855E+01 + 1.1085789985E+01 9.6198330607E+00 9.1265101864E+00 + 8.9359809792E+00 9.9962799165E-01 1.1203479979E+01 + 3.6607042425E+00 1.5361633416E+00 7.0953879362E-01 + 9.2390383063E+00 1.5139125642E+00 1.4318582321E+00 + 4.0283390820E+00 5.0915387898E+00 4.0254195132E+00 + 8.0550013742E+00 5.1894260648E+00 2.7665199504E+00 + 3.7685099813E+00 9.2158626082E+00 1.1400824488E+01 + 1.1633941165E+01 5.4285297717E+00 9.2519685628E-01 + 1.0111093412E+00 8.1125252633E-01 2.5620820340E+00 + 6.3592041419E+00 8.7888024934E+00 5.4856809197E-01 + 2.2635134957E+00 1.0336543315E+01 6.3411985855E+00 + 6.8968966725E+00 2.2618190317E+00 4.0721683295E+00 + 4.7081209623E+00 6.9745145860E-01 5.4077170410E+00 + 3.3507159558E+00 3.8788178505E+00 4.8828775293E+00 + 3.9220313138E+00 6.0088319551E+00 4.2153753325E+00 + 8.7786871758E+00 5.2238781078E+00 7.0668765149E+00 + 1.1109337059E+01 9.5507215142E+00 7.0491745007E+00 + 3.5491023289E+00 8.2569180237E+00 6.7722471780E+00 + 5.5712966936E+00 9.4875906250E+00 5.9940659640E+00 + 3.0277383547E+00 9.1962003582E+00 3.4124078458E+00 + 1.3099542773E-01 9.9199426682E+00 5.7672591231E-01 + 7.0380412307E-02 9.7710689365E+00 7.6354115922E+00 + 2.2210576692E+00 3.8623200656E+00 8.2240461849E+00 + 2.5269710183E+00 3.0831875337E+00 8.9006507163E+00 + 8.4628159735E+00 2.4079699794E+00 9.5638469793E+00 + 8.0192027687E+00 5.1900910308E+00 1.0452285744E+01 + 1.1220537850E+00 8.9514657756E+00 8.5826425221E+00 + 9.6785192993E+00 6.5148929472E+00 7.8745510191E+00 + 8.9872563685E-01 1.0851099898E+01 1.6994249779E+00 + 7.7902869791E+00 1.1722420473E+00 1.4803473458E+00 + 5.6918533528E+00 8.8590749880E-03 2.8484124906E-01 + 9.5905257771E+00 1.2397373281E+00 3.3023274233E+00 + 2.4635304377E+00 1.1817760981E+01 2.4782248497E+00 + 7.8892994204E+00 3.0735666089E+00 1.6637890817E+00 + 1.4818274076E-01 6.0467571295E+00 3.7050229714E+00 + 7.3190434091E+00 7.4072216642E+00 2.3816286402E+00 + 1.1387510910E+01 5.6371647682E+00 6.4100895965E+00 + 9.9537102654E+00 1.1565235738E+00 5.9968484864E+00 + 3.0590664467E+00 1.0078330315E+01 5.9506245503E+00 + 8.7040568674E+00 8.8888285458E+00 1.0051411475E+01 + 3.9929374175E+00 1.2055071651E+00 8.3667711860E+00 + 3.1096035780E+00 2.9822740280E+00 5.6596321367E+00 + 1.0155460880E+01 3.1219204127E+00 7.2043442904E+00 + 1.1578631241E+01 4.6443162135E+00 6.5787778772E+00 + 6.6289622571E+00 7.5998014352E+00 4.8807784683E+00 + 5.9511280086E+00 7.1381724886E+00 6.1502466435E+00 + 3.3232598062E-01 4.3874971820E-01 6.7513539099E-01 + 3.7003101039E+00 1.1774430401E+01 2.3472971329E-01 + 8.0232048274E+00 1.1543759344E+01 1.1507284608E+01 + 1.1333068775E+01 4.5866979237E+00 4.2854975188E-01 + 3.6783858639E+00 3.8704090913E+00 9.1739037033E-01 + 7.1727613543E+00 4.1754944115E+00 1.9972666314E-01 + 2.9485858344E-01 8.3675052314E+00 7.2297160358E-01 + 2.4335943674E+00 7.7544389663E+00 7.2500556760E-01 + 7.8993599889E+00 7.3103712077E+00 1.0382494532E-03 + 8.2096899785E-03 1.1555259070E+01 5.3088805715E+00 + 4.4542319635E+00 1.1924591515E+01 4.7282420136E+00 + 7.3231205865E+00 1.6552608227E-01 5.1057360823E+00 + 1.1634657132E+01 3.8083907561E+00 4.6689701679E+00 + 3.7978688524E+00 3.5896578921E+00 3.1193894316E+00 + 8.2120048747E+00 4.7279639889E+00 5.1768155899E+00 + 5.6632376753E-01 8.1207542263E+00 4.9791213528E+00 + 4.1139717773E+00 9.0583945391E+00 4.0612815977E+00 + 7.7761456382E+00 8.2948961774E+00 4.4211321679E+00 + 1.0290887691E-01 1.1754111494E+01 1.0106951178E+01 + 5.1365982899E+00 6.8455676132E-01 7.4629725485E+00 + 9.2829398301E+00 2.9889218473E-01 7.7365315839E+00 + 1.1843569570E+01 3.4057590352E+00 8.5008916647E+00 + 3.9079573067E+00 4.5671090936E+00 7.9872652387E+00 + 7.2814411589E+00 4.1414007290E+00 9.0863315100E+00 + 6.0097068519E-01 6.6728010110E+00 8.4771981970E+00 + 4.5295548902E+00 7.7690807442E+00 8.4193795404E+00 + 7.8103783955E+00 8.1297655939E+00 8.3486053842E+00 +:V: + -5.7899935630E-03 -1.1310404835E-03 9.9579828602E-03 + 2.0428874206E-03 1.7416371009E-03 -1.1835261071E-02 + 9.8209985228E-03 8.5945800436E-03 -1.2332966733E-02 + -1.2340683190E-02 3.6508460849E-03 -5.8477539241E-03 + 1.5840748304E-04 8.6816089964E-03 1.9153511848E-04 + -8.8953150355E-03 -4.5929155208E-03 -1.2477991209E-03 + 7.8618253513E-03 -7.8580265510E-03 -9.3549539404E-03 + 6.7661044623E-03 1.2987279875E-03 -4.9611561060E-03 + 1.1113650656E-02 1.9702511245E-03 -8.5789987421E-03 + -5.6210122683E-03 5.5102479003E-03 -1.0779854888E-02 + 8.4544352606E-05 5.0348251097E-03 -5.2240216850E-03 + 7.4884111861E-03 2.2780891722E-03 -1.1133470541E-02 + 1.1556155932E-02 2.5639738932E-03 -1.5480797862E-03 + 1.3736028822E-02 -4.2292988188E-03 7.5674963550E-04 + -1.2373794470E-02 1.2679625018E-02 -1.2747037719E-02 + 8.6342740104E-04 -2.9358171205E-03 -1.7542256848E-03 + -1.1433093032E-02 1.2851045495E-02 7.2659275370E-04 + -7.3500522538E-03 -1.8233384008E-04 -4.1326190185E-03 + 2.9741904485E-03 -8.7120974720E-03 -3.5915849153E-03 + 8.7950562459E-03 1.1284019396E-03 -9.4574459532E-03 + -1.9255304742E-03 1.5771847208E-02 7.2261208100E-03 + 7.6387255143E-03 -3.8872095483E-03 -3.4051742948E-03 + 1.8091836792E-03 9.6496298491E-03 -5.6490444136E-03 + 6.1312975471E-03 3.0823322538E-03 9.3662319338E-03 + -4.1990530049E-03 -2.7966124121E-03 -3.8973717999E-03 + -4.0903894351E-03 -4.2116448344E-04 7.9315853044E-03 + -8.3129682323E-03 1.0822547567E-03 -3.9688556399E-03 + 7.5442112590E-03 -3.4764680728E-03 1.3497929458E-02 + -1.3229877476E-02 -1.8700185809E-03 6.7681065741E-04 + 1.4920509862E-02 -8.5153344488E-03 -1.5234861213E-02 + 3.3669280839E-03 6.0515026182E-03 -1.5802762696E-02 + 1.9636707043E-04 -5.9140816038E-03 -1.5272563723E-03 + 4.6447607821E-03 -6.7667703668E-03 -2.3409062818E-03 + -1.1872332526E-02 -6.4247801512E-03 -9.8912263883E-04 + -8.5380761276E-03 6.7177213327E-03 -1.0576769366E-02 + 6.5433470016E-03 -7.0241628918E-04 -1.2365413252E-02 + 3.1434917646E-03 -6.6924272721E-03 -4.5469900967E-04 + 1.1708084935E-02 7.9456528894E-03 -5.6344711538E-03 + -1.0284807187E-02 4.1086381494E-03 -6.7996932977E-03 + -6.0752139541E-03 -3.8477667929E-03 1.8576721421E-03 + -2.3668044572E-03 -1.3594594455E-02 -2.8425609389E-03 + -4.6156257255E-04 4.8944851668E-03 -2.2094129126E-03 + -2.1989693968E-03 -2.2225022590E-04 1.3226348213E-03 + 9.4705083197E-03 -2.2865345384E-03 -1.2592544681E-02 + 8.5854209370E-03 2.1043763203E-03 8.0194742720E-03 + -1.8525424596E-03 1.0632290204E-02 -7.8254734122E-03 + -3.1041251185E-03 -4.9847384977E-03 -5.4517267811E-03 + 4.1905858341E-03 -7.1589647060E-03 1.1159953460E-02 + 1.6346840702E-03 -5.9878390357E-03 1.0487367819E-02 + -9.0325094536E-04 -2.3627259105E-04 -7.6579293792E-03 + 4.9492625705E-03 -6.7746959337E-04 8.0637330716E-04 + -2.2044761618E-03 -1.0599841114E-02 -1.2872773193E-03 + -5.7807336868E-03 -5.3912119967E-03 2.1798757560E-03 + -7.3348779129E-03 -6.0505835538E-04 -4.7389296387E-04 + 1.0213875567E-03 1.8052925423E-03 1.1320951775E-03 + -1.4683799333E-04 -1.9684045247E-03 -4.4490151561E-04 + -1.1789435226E-03 -1.7192494066E-03 -1.3894969923E-03 + -2.6548553509E-03 1.6526871394E-03 7.1665950250E-04 + -1.4164145963E-03 1.0705724811E-03 2.9896344394E-03 + -2.5327616294E-03 1.6152078526E-04 3.0742499673E-04 + -4.5475531377E-05 -2.8278191839E-04 1.2669824362E-03 + -4.4106724762E-03 -1.3107357587E-03 1.7540351848E-03 + -2.0500743966E-03 -2.0088531156E-03 1.0777662554E-03 + 2.4889690581E-04 -1.0912932682E-03 3.3222130719E-03 + -7.5936452080E-04 -1.5902032594E-03 -1.1518876468E-03 + -1.5902024641E-03 2.6226567942E-04 2.1689430828E-03 + -1.0412947986E-03 -1.1108692077E-03 1.1824639252E-03 + 1.2666995349E-04 -1.1263253226E-03 -3.3827039423E-03 + -1.4203386314E-04 1.0876290674E-03 1.4218206035E-03 + 1.4380742268E-03 2.8677810043E-04 2.8324353085E-03 + 1.6142049929E-04 3.3514055480E-03 -1.8198859453E-03 + 2.5132127044E-03 2.1787239723E-03 -2.4172785262E-04 + 1.9541063837E-03 -9.2444650553E-04 5.8229682466E-03 + 3.6130982284E-03 1.8373730115E-03 -8.8087126932E-04 + 3.5759580430E-03 1.1436895803E-03 -6.9408219572E-04 + 3.2220329718E-04 -2.7360915047E-03 4.6230229120E-04 + 3.2655099781E-04 2.4542991491E-03 -7.9435512822E-04 + -2.8607687903E-03 6.8537547516E-04 1.7728783997E-03 + 1.9003147776E-03 -3.0916018839E-03 1.2315865478E-03 + 1.4126351514E-03 -3.2576569091E-04 8.9386540920E-04 + -4.5355392006E-04 3.8711528787E-04 2.5195932380E-04 +:F: + -8.0345522549E-02 1.1182374769E-01 9.6608578561E-02 + -1.0131434793E-01 -5.1304730167E-03 -7.4379101098E-02 + -1.2501995661E-01 -5.2661917487E-02 -5.7629239539E-02 + 3.9272607425E-01 4.0417834691E-02 7.3319162224E-02 + -1.0797998078E-01 -1.6251692902E-01 8.9790942171E-02 + -6.5354631554E-03 -1.3274522690E-02 -2.8600558527E-03 + -3.7789242371E-02 5.5988112958E-02 -1.1037379742E-02 + 1.0067741794E-01 1.4846044085E-01 -7.9404419302E-02 + 3.6491068304E-02 -1.2759450562E-01 1.1431110965E-01 + 9.6414964958E-02 3.0381380429E-01 -5.2944143320E-02 + 2.7928041576E-02 2.1768068119E-01 7.8333014749E-02 + 9.9691248722E-02 3.0315421127E-02 4.3771586851E-02 + 9.7515119550E-02 1.0215567567E-01 -2.5628491929E-02 + 6.0364342722E-02 9.5816527193E-03 3.5105316198E-02 + -2.8771027396E-01 -8.8932205172E-02 4.2036778048E-02 + 2.5058575520E-01 6.6120767136E-01 5.3012694409E-01 + -3.3616021355E-02 1.4375006331E-01 6.9554962591E-02 + 5.2006255436E-02 -6.2368610682E-02 1.4149027192E-01 + -2.5724234676E-01 3.5494685081E-03 9.6161176434E-02 + 5.6918381400E-02 -3.3695561117E-02 -1.8272785889E-02 + 3.1009748942E-01 5.8007267583E-01 2.5779174117E-01 + -1.3231602510E-01 1.5031200632E-01 2.3620390916E-01 + -2.7784811828E-02 3.0440954144E-01 1.0331268481E-01 + 7.4076603911E-02 9.4082589224E-02 -3.0606104717E-02 + -2.0817666919E-01 -1.6073469593E-01 -2.2443829899E-01 + -6.2770334718E-02 1.7789238493E-01 -1.2639979206E-01 + -1.0970629144E-02 -2.4607254806E-03 -1.5644341875E-02 + -7.0996620937E-01 4.2261675381E-02 -3.2730504639E-01 + -2.1889794320E-01 1.6541963828E-01 -1.1227734353E-01 + 2.1106135146E-01 9.5037625605E-02 -3.2167988014E-03 + -3.3760386912E-01 1.3994437744E-01 -1.5885147401E-01 + 6.6653758327E-02 -1.7724350467E-01 1.9925902382E-01 + 1.3775237010E-01 -5.5729943640E-02 -5.4626484108E-02 + 2.7075595286E-01 2.0731137377E-01 6.6704430472E-02 + 6.1716819479E-02 -7.5176825120E-02 3.1425660308E-02 + 5.0646191049E-02 5.7510052507E-02 -4.2657123939E-02 + 8.7483041535E-02 -2.1585687507E-01 1.7666823980E-01 + -3.9679357975E-02 -1.5340558204E-02 8.9432710056E-02 + 2.0091927951E-01 1.1283385431E-01 8.8132568203E-02 + -1.5814457567E-01 1.4816544718E-03 -5.0245078764E-02 + 1.2301889346E-01 -4.9039174767E-02 2.9993660898E-02 + 1.7988821169E-01 -1.7101371713E-01 2.8808000152E-01 + -7.1256960201E-02 6.3221377155E-02 7.6980169483E-02 + 6.2469619112E-02 2.0350218787E-03 -9.0702220440E-02 + -1.6722197845E-01 3.0180662985E-01 -4.0688022805E-02 + -3.9638847187E-02 -1.0927637940E-01 -5.8909304112E-02 + 2.1070609576E-01 -5.7233977050E-02 -5.0371441887E-02 + 7.4268921887E-02 -1.2882711594E-01 1.5506705085E-02 + -3.5045849760E-01 1.4338475341E-01 2.2944230490E-01 + 1.2042301821E-02 -1.3859992470E-01 1.9623450347E-01 + -1.7812066248E-01 -8.1978480590E-02 -8.0632040818E-02 + -7.2049384416E-02 -1.2277215425E-01 1.5402520812E-01 + -3.8547050409E-01 -1.9639040206E-01 1.2601715254E-01 + -9.2370626350E-02 5.9173314510E-02 7.5416767453E-02 + 8.5420015630E-03 1.5398610732E-01 -6.9510774828E-02 + 8.5848329375E-03 -3.0799167233E-01 -1.5932249261E-01 + -2.7415574161E-01 -2.4978540325E-01 1.1461215719E-01 + -2.8404240918E-01 -8.2836048347E-01 -4.7168906911E-01 + -6.4432157297E-02 9.9156244202E-02 -1.3793006174E-01 + -2.0179079042E-01 -8.9919956925E-03 -3.0300503023E-02 + -4.6115142716E-02 -3.3530034346E-01 5.5880832038E-03 + 2.7062027984E-01 7.1185770788E-02 -1.6451460606E-01 + -3.8917456762E-03 1.7624076964E-01 2.7378197107E-02 + 1.1443663934E-01 1.3122030225E-01 2.4395437838E-02 + -4.4299334467E-01 -5.6370575306E-01 -6.9456632164E-01 + 1.1934087049E-01 1.9739397455E-01 -2.4958871879E-01 + 1.3386964221E-01 -3.7852180028E-03 -1.4169771536E-01 + 6.2008670883E-02 -2.5657885416E-01 -2.9990677158E-01 + -2.3298901473E-01 -2.3245124628E-01 -9.9495088242E-02 + -3.7301914074E-02 -1.8079590234E-01 -6.5423557897E-02 + 5.1609175408E-01 -2.3446445893E-01 2.0943351427E-01 + 6.3009457667E-01 2.6709315764E-01 -1.5858319885E-01 + 2.2683586796E-01 -1.2791592258E-02 -1.7135843889E-01 + 2.0958040789E-01 -2.5043772411E-01 2.8394148716E-01 + -8.3829665104E-02 1.4577481303E-01 1.1898454161E-01 + 1.8850662842E-01 4.8875864854E-03 1.8433944030E-01 + 2.4451378418E-01 4.0295334339E-03 -7.6796545790E-02 + -3.8090702207E-01 -3.0351686088E-01 -2.1823896707E-01 + -1.1883073930E-02 6.3634213163E-02 9.4343257694E-02 + 9.9525918985E-02 1.0657642976E-01 1.1924430951E-01 + 1.2735561614E-01 1.2469266406E-01 -3.4848345235E-02 +:STRIO: + -2.3600655961E+02 1.4355637048E+01 2.8718356839E+01 + 1.4355637048E+01 -1.7020842975E+02 3.6203846029E+01 + 2.8718356839E+01 3.6203846029E+01 -2.4489282457E+02 +:STRESS: + -2.1741636456E+02 -3.5381564874E+00 -8.9095018841E+00 + -3.5381564874E+00 -2.6921626957E+02 -2.8583697568E+01 + -8.9095018841E+00 -2.8583697568E+01 -2.6620988699E+02 +:PRESIO: 2.1703593797E+02 +:PRES: 2.5094750704E+02 +:PRESIG: 2.1974888720E+02 +:MIND: +H - H: 9.2310699715E-01 +O - O: 2.2230378508E+00 +H - O: 1.0226746316E+00 +:MDSTEP: 80 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50317.6494853663 +:TEN: -2.4696509477E+01 +:KEN: 2.3606890998E-01 +:KENIG: 2.3901977135E-01 +:FEN: -2.4932578387E+01 +:UEN: -2.4698017623E+01 +:TSEN: -2.3456076374E-01 +:TENX: -2.4694464882E+01 +:R: + 1.0884588545E+01 1.9983404038E+00 1.6118218929E+00 + 4.1545953130E+00 3.1085496679E+00 1.0976886651E+01 + 1.1425550221E+01 1.2829256808E+00 7.8933010495E+00 + 8.9481476738E+00 4.7897607463E+00 8.1597525809E+00 + 4.9858772956E+00 7.5466801203E+00 1.0725175195E+01 + 5.0703242584E+00 5.0711571525E+00 1.0584006849E+01 + 9.7532814206E+00 6.1726371031E+00 1.0128624390E+01 + 5.3016695396E+00 9.3912742047E+00 1.1021167892E+01 + 1.1131820379E+01 9.6276813852E+00 9.0913094139E+00 + 8.9129673018E+00 1.0231153038E+00 1.1158791250E+01 + 3.6611187651E+00 1.5574847075E+00 6.8812424682E-01 + 9.2702285305E+00 1.5234010789E+00 1.3859327152E+00 + 4.0763408935E+00 5.1023764053E+00 4.0189598732E+00 + 8.1119286292E+00 5.1719638260E+00 2.7697301734E+00 + 3.7166852445E+00 9.2680750406E+00 1.1348224211E+01 + 1.1638093951E+01 5.4179316651E+00 9.1917852523E-01 + 9.6376501790E-01 8.6471521475E-01 2.5652477672E+00 + 6.3289389968E+00 8.7879035328E+00 5.3181256499E-01 + 2.2752104911E+00 1.0300534490E+01 6.3265742671E+00 + 6.9333892028E+00 2.2664055825E+00 4.0330273326E+00 + 4.7008823035E+00 7.6400472981E-01 5.4381909044E+00 + 3.3819875939E+00 3.8630974152E+00 4.8693498156E+00 + 3.9294460736E+00 6.0494334648E+00 4.1922618208E+00 + 8.8042072742E+00 5.2368399021E+00 7.1055266518E+00 + 1.1091493018E+01 9.5387857917E+00 7.0325398046E+00 + 3.5320459593E+00 8.2555909207E+00 6.8047433116E+00 + 5.5369041313E+00 9.4920590972E+00 5.9776217208E+00 + 3.0572747496E+00 9.1819264962E+00 3.4674484449E+00 + 7.5791682302E-02 9.9125967594E+00 5.7926261599E-01 + 1.3255523952E-01 9.7360865016E+00 7.5724209582E+00 + 2.2341912543E+00 3.8876635903E+00 8.1583455162E+00 + 2.5279379682E+00 3.0583253121E+00 8.8948005993E+00 + 8.4823387196E+00 2.3798654460E+00 9.5540421844E+00 + 7.9707510047E+00 5.1640125758E+00 1.0448351824E+01 + 1.0868997769E+00 8.9790628416E+00 8.5389897537E+00 + 9.7056883352E+00 6.5121229127E+00 7.8233313039E+00 + 9.1192491282E-01 1.0822930007E+01 1.6979563891E+00 + 7.8385975609E+00 1.2050548338E+00 1.4572617759E+00 + 5.6498021029E+00 2.6107412599E-02 2.5693545404E-01 + 9.5650418644E+00 1.2238335455E+00 3.3098903642E+00 + 2.4540320537E+00 1.1761444797E+01 2.4665430983E+00 + 7.8878099512E+00 3.0934030849E+00 1.6553255646E+00 + 1.3892602549E-01 6.0459854651E+00 3.7106701122E+00 + 7.3583412780E+00 7.3977735323E+00 2.3293581032E+00 + 1.1422615080E+01 5.6465670368E+00 6.4431485740E+00 + 9.9459593224E+00 1.2002246723E+00 5.9643597195E+00 + 3.0467239671E+00 1.0057589461E+01 5.9279690717E+00 + 8.7215542271E+00 8.8589324866E+00 1.0097584449E+01 + 3.9988797326E+00 1.1810862965E+00 8.4106615374E+00 + 3.1058974354E+00 2.9809746449E+00 5.6284298803E+00 + 1.0175507272E+01 3.1189288455E+00 7.2074902810E+00 + 1.1569349915E+01 4.6002091606E+00 6.5738145850E+00 + 6.6041666574E+00 7.5770562678E+00 4.8900837045E+00 + 5.9205895525E+00 7.1358088174E+00 6.1484630366E+00 + 3.3655104918E-01 4.4625818068E-01 6.7979527115E-01 + 3.6997055696E+00 1.1766202486E+01 2.3284374289E-01 + 8.0182505731E+00 1.1536578527E+01 1.1501573806E+01 + 1.1322009988E+01 4.5932876600E+00 4.3137431962E-01 + 3.6725113196E+00 3.8748640480E+00 9.2970954252E-01 + 7.1622314210E+00 4.1761595274E+00 2.0098872486E-01 + 2.9465706893E-01 8.3662379247E+00 7.2821113181E-01 + 2.4154392949E+00 7.7490410506E+00 7.3220880215E-01 + 7.8908835409E+00 7.3021179544E+00 5.5019149125E-03 + 9.2721968101E-03 1.1550785952E+01 5.3226222347E+00 + 4.4509628398E+00 1.1917852213E+01 4.7232764296E+00 + 7.3165814243E+00 1.6666816454E-01 5.1146296797E+00 + 1.1630391491E+01 3.8037971510E+00 4.6738171287E+00 + 3.7984106934E+00 3.5849263193E+00 3.1053169638E+00 + 8.2113494188E+00 4.7323922972E+00 5.1826644518E+00 + 5.7225804725E-01 8.1218868347E+00 4.9908118856E+00 + 4.1147903311E+00 9.0721810409E+00 4.0538192880E+00 + 7.7867202487E+00 8.3039816011E+00 4.4200863638E+00 + 1.1105390299E-01 1.1750285949E+01 1.0130973972E+01 + 5.1515967752E+00 6.9207935069E-01 7.4594140942E+00 + 9.2976988016E+00 3.0366307775E-01 7.7336970096E+00 + 1.1844956840E+01 3.3944490644E+00 8.5028569026E+00 + 3.9093789603E+00 4.5772567063E+00 7.9839587565E+00 + 7.2695027140E+00 4.1441452394E+00 9.0935969036E+00 + 6.0882338289E-01 6.6600385214E+00 8.4823173992E+00 + 4.5354240924E+00 7.7677652086E+00 8.4231098501E+00 + 7.8085406531E+00 8.1314025209E+00 8.3496368102E+00 +:V: + -5.8689919804E-03 -1.0073798356E-03 1.0050108501E-02 + 1.9178383541E-03 1.7376537385E-03 -1.1895066347E-02 + 9.6590969536E-03 8.5158059514E-03 -1.2380469461E-02 + -1.1882372820E-02 3.6883391451E-03 -5.7557822521E-03 + 3.2201293115E-05 8.4841469048E-03 2.9127384733E-04 + -8.8903626733E-03 -4.5931602216E-03 -1.2503943557E-03 + 7.8015898078E-03 -7.7918167984E-03 -9.3590012910E-03 + 6.8562121699E-03 1.4652996037E-03 -5.0412226469E-03 + 1.1134541308E-02 1.8299614830E-03 -8.4362943494E-03 + -5.5145836407E-03 5.8256234381E-03 -1.0824696718E-02 + 1.1813540669E-04 5.2681999453E-03 -5.1304039521E-03 + 7.5845938874E-03 2.3098551436E-03 -1.1063316175E-02 + 1.1658709819E-02 2.6723462420E-03 -1.5712082508E-03 + 1.3785951020E-02 -4.2085032090E-03 7.9492378641E-04 + -1.2666163625E-02 1.2555676316E-02 -1.2687833657E-02 + 1.1516555254E-03 -2.1902255323E-03 -1.1578456472E-03 + -1.1446007026E-02 1.2979891864E-02 7.9791082428E-04 + -7.2790509708E-03 -2.5929746020E-04 -3.9653159923E-03 + 2.6897923858E-03 -8.7039717098E-03 -3.4771080504E-03 + 8.8535745712E-03 1.0875022288E-03 -9.4672584633E-03 + -1.5885196188E-03 1.6400419956E-02 7.4836637894E-03 + 7.4899671538E-03 -3.7097995770E-03 -3.1373977198E-03 + 1.7702890345E-03 9.9753271349E-03 -5.5296584061E-03 + 6.2098230800E-03 3.1808284927E-03 9.3043444533E-03 + -4.4272703448E-03 -2.9700670371E-03 -4.1375411257E-03 + -4.1647964609E-03 -2.1479704147E-04 7.7717690248E-03 + -8.3114640934E-03 1.0792884214E-03 -3.9763572486E-03 + 6.7128205535E-03 -3.4205798342E-03 1.3112413241E-02 + -1.3467787053E-02 -1.6722824816E-03 5.5137550067E-04 + 1.5138154217E-02 -8.4053731773E-03 -1.5244143319E-02 + 2.9754141063E-03 6.1923497701E-03 -1.5958723606E-02 + 2.6348291697E-04 -6.0939206765E-03 -1.3061737301E-03 + 4.7906116220E-03 -6.8136482850E-03 -2.4056100673E-03 + -1.1543063874E-02 -6.1700249438E-03 -9.0757882868E-04 + -8.4415512396E-03 6.6140875728E-03 -1.0517400307E-02 + 6.5937908850E-03 -6.2678202386E-04 -1.2393386615E-02 + 3.2327186509E-03 -6.9124495066E-03 -2.6744291341E-04 + 1.1654364544E-02 7.9189726845E-03 -5.5232767664E-03 + -1.0025923288E-02 4.2356065809E-03 -6.6953605834E-03 + -6.2483425846E-03 -3.8393095278E-03 1.7921499296E-03 + -2.2381482928E-03 -1.3626455904E-02 -2.7993419041E-03 + -2.4931119968E-04 4.6888981260E-03 -1.8770100964E-03 + -2.2725674326E-03 -1.5147453569E-04 1.4092032322E-03 + 9.5287401320E-03 -2.2743594690E-03 -1.2660473709E-02 + 8.3951767510E-03 2.4373400506E-03 7.9675088961E-03 + -1.9003578791E-03 1.0488336960E-02 -7.8689952073E-03 + -2.8706685358E-03 -5.0451852955E-03 -5.4938166512E-03 + 4.2637119240E-03 -7.2948364046E-03 1.1155269838E-02 + 1.2490816051E-03 -5.8282386012E-03 1.0736051847E-02 + -8.9519491002E-04 -3.9188729495E-04 -7.4277098612E-03 + 4.7357944518E-03 -7.6596715361E-04 7.1137510893E-04 + -2.2908083073E-03 -1.0715560500E-02 -1.1184671552E-03 + -6.1881349985E-03 -5.5959877900E-03 2.3050547359E-03 + -7.4317493037E-03 -5.3586624671E-04 -3.9175059374E-04 + 1.0217476179E-03 1.8232564096E-03 1.1218042242E-03 + -1.4717747784E-04 -2.0093157958E-03 -4.6650433020E-04 + -1.2156422831E-03 -1.7506203437E-03 -1.3712086685E-03 + -2.6931870173E-03 1.5333925025E-03 6.4942616387E-04 + -1.4230975337E-03 1.0821812756E-03 2.9641365195E-03 + -2.5588223761E-03 1.6000883855E-04 3.0310222643E-04 + -5.0595201750E-05 -3.2977810137E-04 1.2664496363E-03 + -4.3667792010E-03 -1.2989727773E-03 1.7277276475E-03 + -2.0487335497E-03 -1.9810164925E-03 1.0802489534E-03 + 2.6505841941E-04 -1.0709807287E-03 3.3207448805E-03 + -8.2039941651E-04 -1.6678638423E-03 -1.2468053449E-03 + -1.5713817374E-03 2.9073584345E-04 2.1305078057E-03 + -1.0208228961E-03 -1.1098221555E-03 1.1599491779E-03 + 1.3447962424E-04 -1.1596984512E-03 -3.4204769294E-03 + -1.7458554420E-04 1.0537034748E-03 1.4070109685E-03 + 1.4312725211E-03 2.6088394082E-04 2.8198629839E-03 + 2.3750439625E-04 3.3129993216E-03 -1.7887154040E-03 + 2.5958686859E-03 2.2119010099E-03 -2.6420956580E-04 + 1.9832023029E-03 -9.2499374382E-04 5.7914855603E-03 + 3.6376213353E-03 1.8006483525E-03 -8.3865309313E-04 + 3.5605509091E-03 1.1640357345E-03 -6.7675910815E-04 + 3.4915600899E-04 -2.7313964799E-03 4.8916092123E-04 + 3.6214037453E-04 2.4523538219E-03 -8.0368673481E-04 + -2.9113639895E-03 6.3892630908E-04 1.7389401617E-03 + 1.8965931898E-03 -3.0789852172E-03 1.2439553691E-03 + 1.4252889734E-03 -3.1023249491E-04 9.1022339249E-04 + -4.3382646281E-04 4.0464508213E-04 2.4781375838E-04 +:F: + -7.3048460593E-02 1.0557531443E-01 8.9418884311E-02 + -1.1652194783E-01 1.9274539386E-03 -5.8352766178E-02 + -1.4102261546E-01 -6.8278767737E-02 -5.4332721224E-02 + 3.9483833899E-01 3.4395722917E-02 7.7213227441E-02 + -1.1611350111E-01 -1.6930586418E-01 8.8012322731E-02 + -4.4793804776E-03 2.6045639528E-03 -4.5359140261E-03 + -5.1815143032E-02 4.4249336764E-02 -1.7006903908E-02 + 7.4648599014E-02 1.5066641620E-01 -7.4042158209E-02 + 2.5426580100E-02 -1.1750765766E-01 1.2035864532E-01 + 8.0333100924E-02 2.6933246576E-01 -5.0824717810E-02 + 3.1999055316E-02 2.0857521457E-01 7.6516662696E-02 + 8.8048180573E-02 3.1253989036E-02 5.6182060122E-02 + 1.1061939492E-01 9.6288418727E-02 -1.8953139971E-02 + 5.9026991210E-02 1.7976985826E-02 3.4470342020E-02 + -2.5981580997E-01 -1.0324445367E-01 3.4847079142E-02 + 2.6392635547E-01 6.5821847175E-01 5.2657277773E-01 + -1.4827690246E-02 1.1402880206E-01 5.8897005381E-02 + 5.7884466352E-02 -7.4910646666E-02 1.4683420502E-01 + -2.4190665349E-01 -8.5124234510E-03 9.9422306890E-02 + 6.6750014950E-02 -3.6526420752E-02 -2.0252712429E-02 + 2.8495549659E-01 5.7293373912E-01 2.1632809568E-01 + -1.1521546267E-01 1.5653363953E-01 2.3242485713E-01 + -3.7354295353E-02 2.9631717175E-01 9.6416461569E-02 + 7.9236952696E-02 8.7952824440E-02 -5.8583707807E-02 + -2.0704465833E-01 -1.5397084141E-01 -2.1136630984E-01 + -7.8670896428E-02 1.8817522471E-01 -1.4014461639E-01 + -4.8788802655E-03 -4.0295855039E-04 -6.5407363197E-03 + -7.5177675399E-01 4.9383675761E-02 -3.2822265689E-01 + -2.3368431166E-01 1.8206929327E-01 -1.0928972306E-01 + 2.0924838793E-01 8.1543271478E-02 -4.7239724050E-02 + -3.5116608043E-01 1.2402481723E-01 -1.5372574655E-01 + 5.3143381751E-02 -1.5576312359E-01 1.9051346179E-01 + 1.3198067712E-01 -4.2717224954E-02 -6.5659877317E-02 + 2.8836291670E-01 2.3143120759E-01 7.6109832114E-02 + 9.0917988328E-02 -9.4156928344E-02 5.0587820471E-02 + 5.3644856087E-02 7.5433502518E-02 -3.4645901999E-02 + 7.8203940509E-02 -1.9034638252E-01 1.5533681487E-01 + -2.9767465209E-02 -1.4401844288E-02 9.5760844055E-02 + 2.3656418921E-01 1.2212382333E-01 8.2261548483E-02 + -1.6328719319E-01 4.9845361757E-03 -6.2140736621E-02 + 1.0051049332E-01 -3.7917554828E-02 4.0533227569E-02 + 1.9655342281E-01 -1.8369774154E-01 2.9814539778E-01 + -6.4530743742E-02 6.2151628946E-02 7.9921381825E-02 + 6.2194406066E-02 1.4521977980E-02 -5.8164535767E-02 + -1.5197875606E-01 2.9502908482E-01 -3.3857303249E-02 + -4.9524796361E-02 -1.2303882563E-01 -3.5928495087E-02 + 1.9755847245E-01 -6.1373184394E-02 -3.6630186962E-02 + 6.5117554604E-02 -1.2876152881E-01 1.0325538415E-03 + -3.3165845847E-01 1.2710720710E-01 2.3618998687E-01 + 2.7184985442E-04 -1.3867348033E-01 1.9612560809E-01 + -1.9048452676E-01 -7.6916215243E-02 -8.6516889055E-02 + -8.6397071282E-02 -1.0664499078E-01 1.4332009381E-01 + -3.5193815945E-01 -1.7979880976E-01 1.0146012114E-01 + -9.6251444824E-02 6.2530389232E-02 6.9610110413E-02 + 1.4624819511E-02 1.3174857895E-01 -5.5831116941E-02 + -1.5980045472E-02 -3.0481163135E-01 -1.5373904161E-01 + -2.6516210487E-01 -2.2382978753E-01 1.1915331639E-01 + -3.0446972044E-01 -8.2767682351E-01 -4.6543996539E-01 + -5.5051452678E-02 8.3793701767E-02 -1.6936143583E-01 + -2.1120703803E-01 -9.5083181438E-03 -2.5325983568E-02 + -2.7016166455E-02 -3.3362718463E-01 9.3125803326E-03 + 2.7139041627E-01 7.1789451436E-02 -1.7608654580E-01 + -1.3455495149E-02 1.8145131408E-01 2.6773411849E-02 + 1.1828525964E-01 1.3642023841E-01 1.3671667953E-02 + -4.3269736797E-01 -5.6156560274E-01 -6.6673989945E-01 + 1.1839313125E-01 2.0945064841E-01 -2.5499822885E-01 + 1.3690729511E-01 -1.0870760218E-03 -1.5543986755E-01 + 5.0561931136E-02 -2.3482588565E-01 -2.9359689189E-01 + -2.2938749217E-01 -2.2756771685E-01 -8.4554270739E-02 + -3.3330559548E-02 -1.7993818739E-01 -6.2048871364E-02 + 5.6161380416E-01 -2.4878061741E-01 1.9870233205E-01 + 5.8208622829E-01 2.4017050647E-01 -1.6329816527E-01 + 2.1879715996E-01 -1.1303495445E-02 -1.7032619870E-01 + 2.0081863686E-01 -2.3585239290E-01 2.9688793923E-01 + -7.0528986966E-02 1.6190336037E-01 1.1345484980E-01 + 1.9796171985E-01 1.3006532007E-02 2.0327977620E-01 + 2.6404293313E-01 1.1933547286E-02 -6.9093752350E-02 + -3.8449879463E-01 -3.4054495477E-01 -2.2982863595E-01 + -7.0537375180E-03 5.9876981556E-02 1.0219390155E-01 + 1.0424233479E-01 1.0709669399E-01 1.2767011341E-01 + 1.4330838481E-01 1.2980581780E-01 -1.9256573104E-02 +:STRIO: + -2.3559035894E+02 1.3686223259E+01 2.9604938236E+01 + 1.3686223259E+01 -1.7174623792E+02 3.5572915716E+01 + 2.9604938236E+01 3.5572915716E+01 -2.4369623534E+02 +:STRESS: + -2.1789467409E+02 -4.3447711929E+00 -1.0264584151E+01 + -4.3447711929E+00 -2.6908077549E+02 -2.7777937010E+01 + -1.0264584151E+01 -2.7777937010E+01 -2.6966734878E+02 +:PRESIO: 2.1701094407E+02 +:PRES: 2.5221426612E+02 +:PRESIG: 2.1972358087E+02 +:MIND: +H - H: 9.0174355130E-01 +O - O: 2.1984499518E+00 +H - O: 1.0089101791E+00 +:MDSTEP: 81 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50100.4798504202 +:TEN: -2.4698080989E+01 +:KEN: 2.3505004285E-01 +:KENIG: 2.3798816839E-01 +:FEN: -2.4933131032E+01 +:UEN: -2.4698570268E+01 +:TSEN: -2.3456076374E-01 +:TENX: -2.4694265266E+01 +:R: + 1.0860185797E+01 1.9944267227E+00 1.6535263305E+00 + 4.1622427454E+00 3.1157288249E+00 1.0927636798E+01 + 1.1465103832E+01 1.3179280242E+00 7.8420563523E+00 + 8.9000050547E+00 4.8050697408E+00 8.1361670095E+00 + 4.9857399933E+00 7.5813166002E+00 1.0726582700E+01 + 5.0336060442E+00 5.0521983244E+00 1.0578833486E+01 + 9.7853731272E+00 6.1405681390E+00 1.0089942036E+01 + 5.3301521872E+00 9.3976750242E+00 1.1000180641E+01 + 1.1177853431E+01 9.6349636849E+00 9.0567565875E+00 + 8.8903848870E+00 1.0477958463E+00 1.1113978413E+01 + 3.6616810185E+00 1.5797222658E+00 6.6711920459E-01 + 9.3017498118E+00 1.5330110810E+00 1.3403836952E+00 + 4.1247364971E+00 5.1136344825E+00 4.0124283318E+00 + 8.1689874038E+00 5.1546290043E+00 2.7730925986E+00 + 3.6637826615E+00 9.3196763886E+00 1.1295917995E+01 + 1.1643463370E+01 5.4104203854E+00 9.1562347045E-01 + 9.1647061127E-01 9.1857383742E-01 2.5686793799E+00 + 6.2990189492E+00 8.7866585508E+00 5.1578177020E-01 + 2.2857534379E+00 1.0264576486E+01 6.3124489010E+00 + 6.9701004588E+00 2.2708107988E+00 3.9938904362E+00 + 4.6949866458E+00 8.3305463546E-01 5.4695940287E+00 + 3.4126450615E+00 3.8481442087E+00 4.8569366632E+00 + 3.9366685498E+00 6.0913106997E+00 4.1696545979E+00 + 8.8300316986E+00 5.2501780714E+00 7.1438073904E+00 + 1.1072731172E+01 9.5261641842E+00 7.0149641742E+00 + 3.5146666478E+00 8.2551420228E+00 6.8365062990E+00 + 5.5025752256E+00 9.4965144781E+00 5.9611883501E+00 + 3.0832417988E+00 9.1679180646E+00 3.5208248800E+00 + 1.9640065216E-02 9.9061157773E+00 5.8128483639E-01 + 1.9554682933E-01 9.7015710024E+00 7.5093688282E+00 + 2.2456592102E+00 3.9135201143E+00 8.0920950748E+00 + 2.5291495674E+00 3.0328013237E+00 8.8898509131E+00 + 8.5024260662E+00 2.3516328639E+00 9.5439567345E+00 + 7.9237615461E+00 5.1390755699E+00 1.0444781633E+01 + 1.0522567207E+00 9.0061528683E+00 8.4956817675E+00 + 9.7330385735E+00 6.5097105413E+00 7.7720790945E+00 + 9.2545464258E-01 1.0793945867E+01 1.6972136864E+00 + 7.8866484662E+00 1.2377182886E+00 1.4346793765E+00 + 5.6089562653E+00 4.3880233582E-02 2.2948216876E-01 + 9.5388627644E+00 1.2079928624E+00 3.3171454112E+00 + 2.4450248129E+00 1.1705093701E+01 2.4550791220E+00 + 7.8872380469E+00 3.1123357065E+00 1.6482694467E+00 + 1.2939252902E-01 6.0455046964E+00 3.7166746508E+00 + 7.3978296498E+00 7.3884166354E+00 2.2769483661E+00 + 1.1456924537E+01 5.6573173652E+00 6.4759671484E+00 + 9.9379975844E+00 1.2432440246E+00 5.9317854727E+00 + 3.0353309707E+00 1.0036615337E+01 5.9052001652E+00 + 8.7393104087E+00 8.8285128348E+00 1.0143646310E+01 + 4.0032651673E+00 1.1573176876E+00 8.4555398115E+00 + 3.1022018606E+00 2.9790337962E+00 5.5982177915E+00 + 1.0194617729E+01 3.1155871859E+00 7.2102261352E+00 + 1.1559690208E+01 4.5557170161E+00 6.5695300835E+00 + 6.5777970573E+00 7.5535322711E+00 4.8998372940E+00 + 5.8896802641E+00 7.1337417993E+00 6.1470075420E+00 + 3.4077407057E-01 4.5382490298E-01 6.8441077643E-01 + 3.6990932001E+00 1.1757816826E+01 2.3087252735E-01 + 8.0131535631E+00 1.1529284734E+01 1.1495947078E+01 + 1.1310800765E+01 4.5993764341E+00 4.3391938578E-01 + 3.6666193027E+00 3.8793568633E+00 9.4189866522E-01 + 7.1516043080E+00 4.1768174085E+00 2.0223279560E-01 + 2.9444024841E-01 8.3647785355E+00 7.3344295703E-01 + 2.3974886375E+00 7.7436987026E+00 7.3929089434E-01 + 7.8824204972E+00 7.2939916193E+00 9.9700445093E-03 + 1.0401265793E-02 1.1546403907E+01 5.3363374023E+00 + 4.4474486758E+00 1.1910801159E+01 4.7179330846E+00 + 7.3101279707E+00 1.6792996608E-01 5.1233517061E+00 + 1.1626216688E+01 3.7992144417E+00 4.6785609463E+00 + 3.7989807669E+00 3.5800691868E+00 3.0911079888E+00 + 8.2105613534E+00 4.7366762987E+00 5.1884491430E+00 + 5.7815792186E-01 8.1229112864E+00 5.0024367545E+00 + 4.1159355289E+00 9.0857873275E+00 4.0464920074E+00 + 7.7976089935E+00 8.3131847825E+00 4.4189476106E+00 + 1.1930653827E-01 1.1746463392E+01 1.0154836771E+01 + 5.1666751422E+00 6.9944501648E-01 7.4560383344E+00 + 9.3123794430E+00 3.0851675191E-01 7.7309359537E+00 + 1.1846456488E+01 3.3831750989E+00 8.5049361816E+00 + 3.9109515828E+00 4.5873858286E+00 7.9806201361E+00 + 7.2573692018E+00 4.1466835472E+00 9.1007095449E+00 + 6.1665223862E-01 6.6473431155E+00 8.4874835616E+00 + 4.5413395710E+00 7.7665156567E+00 8.4269055174E+00 + 7.8067913992E+00 8.1331113106E+00 8.3506543764E+00 +:V: + -5.9280199581E-03 -8.8894080580E-04 1.0113313126E-02 + 1.7723435617E-03 1.7364088209E-03 -1.1913711604E-02 + 9.4607515102E-03 8.4037610409E-03 -1.2399981395E-02 + -1.1401543265E-02 3.7118957194E-03 -5.6495461417E-03 + -1.0324621707E-04 8.2625336798E-03 3.8770981371E-04 + -8.8644689133E-03 -4.5658505222E-03 -1.2521766760E-03 + 7.7114666332E-03 -7.7220989463E-03 -9.3509599430E-03 + 6.9016873146E-03 1.6316610117E-03 -5.1051639414E-03 + 1.1118288377E-02 1.6979936388E-03 -8.2695823984E-03 + -5.4144789500E-03 6.0874433900E-03 -1.0842364754E-02 + 1.5619224258E-04 5.4793665468E-03 -5.0284412022E-03 + 7.6519878789E-03 2.3373306336E-03 -1.0957550833E-02 + 1.1750179363E-02 2.7687070527E-03 -1.5842035549E-03 + 1.3805653038E-02 -4.1697425802E-03 8.3023867424E-04 + -1.2897695644E-02 1.2389074492E-02 -1.2609902635E-02 + 1.4516163686E-03 -1.4461358025E-03 -5.6471120406E-04 + -1.1416598299E-02 1.3049312793E-02 8.5559589880E-04 + -7.1870565048E-03 -3.4928119435E-04 -3.7837185973E-03 + 2.4183664620E-03 -8.6911680173E-03 -3.3524671875E-03 + 8.9046893238E-03 1.0409297209E-03 -9.4597234494E-03 + -1.2771363751E-03 1.6978790386E-02 7.6759035005E-03 + 7.3457399004E-03 -3.5191812645E-03 -2.8681779023E-03 + 1.7179511859E-03 1.0270157008E-02 -5.4064520518E-03 + 6.2829243668E-03 3.2652499334E-03 9.1954905292E-03 + -4.6417188847E-03 -3.1296571113E-03 -4.3536664130E-03 + -4.2488852072E-03 2.9967822880E-06 7.5807642981E-03 + -8.2859661719E-03 1.0766792171E-03 -3.9649870901E-03 + 5.8257169785E-03 -3.3509226791E-03 1.2702559687E-02 + -1.3692213566E-02 -1.4537743053E-03 4.2953792387E-04 + 1.5320460837E-02 -8.2939139135E-03 -1.5270670455E-02 + 2.5634943578E-03 6.3018501867E-03 -1.6074206465E-02 + 3.1562547140E-04 -6.2348560031E-03 -1.0944558053E-03 + 4.9192868118E-03 -6.8314322926E-03 -2.4782743075E-03 + -1.1173124357E-02 -5.8773566343E-03 -8.1382825919E-04 + -8.2952481594E-03 6.4760951749E-03 -1.0415174629E-02 + 6.6338008800E-03 -5.3035472434E-04 -1.2386456463E-02 + 3.3034648306E-03 -7.0902567041E-03 -1.0487543810E-04 + 1.1587794986E-02 7.8768638605E-03 -5.3933350050E-03 + -9.7082452553E-03 4.3642625034E-03 -6.5841445793E-03 + -6.4131282613E-03 -3.8188441666E-03 1.7097834114E-03 + -2.1281451088E-03 -1.3617683022E-02 -2.7380980152E-03 + -1.8645853786E-05 4.4604917346E-03 -1.5309487577E-03 + -2.3337434334E-03 -8.1849364941E-05 1.4955090036E-03 + 9.5659203146E-03 -2.2442652837E-03 -1.2664166455E-02 + 8.2043831574E-03 2.7548949853E-03 7.9055760296E-03 + -1.9549126094E-03 1.0308757833E-02 -7.8709961937E-03 + -2.6468807225E-03 -5.0994580436E-03 -5.5084941424E-03 + 4.3183430689E-03 -7.4136872616E-03 1.1110855230E-02 + 8.8408442389E-04 -5.6745946339E-03 1.0967725782E-02 + -8.9842432200E-04 -5.4610771180E-04 -7.1831971282E-03 + 4.4992376955E-03 -8.4701937979E-04 6.0873795196E-04 + -2.3873146292E-03 -1.0789433138E-02 -9.5920193033E-04 + -6.5431048251E-03 -5.7687616508E-03 2.3969592941E-03 + -7.5177884502E-03 -4.6222998647E-04 -3.1518284013E-04 + 1.0208192900E-03 1.8342541684E-03 1.1112335075E-03 + -1.5061827043E-04 -2.0454104316E-03 -4.8619434135E-04 + -1.2483884833E-03 -1.7744419299E-03 -1.3496408250E-03 + -2.7286880080E-03 1.4114549888E-03 5.8190396252E-04 + -1.4255332627E-03 1.0894519689E-03 2.9282954455E-03 + -2.5807720378E-03 1.5809491622E-04 2.9889009605E-04 + -5.2957530841E-05 -3.7554609466E-04 1.2638123191E-03 + -4.3138869180E-03 -1.2846014025E-03 1.6963596982E-03 + -2.0444779805E-03 -1.9485457991E-03 1.0801963368E-03 + 2.8120782596E-04 -1.0477897160E-03 3.3108718087E-03 + -8.7819468066E-04 -1.7407346430E-03 -1.3345378451E-03 + -1.5494458860E-03 3.2026393436E-04 2.0870106733E-03 + -9.9789321722E-04 -1.1061278971E-03 1.1331625445E-03 + 1.4042640685E-04 -1.1874937140E-03 -3.4500351031E-03 + -2.0615714894E-04 1.0183484167E-03 1.3913516993E-03 + 1.4220887075E-03 2.3463140156E-04 2.8019863075E-03 + 3.1905407796E-04 3.2659476573E-03 -1.7560229320E-03 + 2.6660855783E-03 2.2365284942E-03 -2.8664912206E-04 + 2.0069144688E-03 -9.2357655331E-04 5.7483022413E-03 + 3.6531325440E-03 1.7622437907E-03 -7.9291682356E-04 + 3.5395362040E-03 1.1840918088E-03 -6.5876179765E-04 + 3.7665844177E-04 -2.7198871093E-03 5.1770147735E-04 + 3.9950615555E-04 2.4463481118E-03 -8.1012548760E-04 + -2.9561183273E-03 5.8612991502E-04 1.6997511231E-03 + 1.8895961803E-03 -3.0605188185E-03 1.2548698340E-03 + 1.4355962132E-03 -2.9400382515E-04 9.2581067487E-04 + -4.1105299071E-04 4.2197477528E-04 2.4529937775E-04 +:F: + -6.6775842001E-02 9.9263956584E-02 8.2604178791E-02 + -1.3108037656E-01 6.1489284798E-03 -4.5288177676E-02 + -1.5479527040E-01 -8.0707181683E-02 -5.3725851061E-02 + 3.9059586115E-01 2.9378042865E-02 7.7781515983E-02 + -1.2477465509E-01 -1.7488489819E-01 8.5356331033E-02 + -2.0909811517E-03 1.8797715454E-02 -6.0425051849E-03 + -6.2383301113E-02 3.3688183126E-02 -2.4114180430E-02 + 4.6900763783E-02 1.5411418306E-01 -6.9624305260E-02 + 1.1595532443E-02 -1.0653896192E-01 1.2639844887E-01 + 6.5177142176E-02 2.3117820319E-01 -4.4737069787E-02 + 3.6436863645E-02 1.9847746801E-01 7.4576190670E-02 + 7.6828093956E-02 3.1330134840E-02 6.6538099763E-02 + 1.2123932668E-01 9.1049628091E-02 -1.3483116378E-02 + 5.7694613399E-02 2.6084787646E-02 3.3093904421E-02 + -2.2730300853E-01 -1.1891741045E-01 2.8709562691E-02 + 2.7678607426E-01 6.5319133719E-01 5.2227114391E-01 + -6.2364450061E-04 8.6411660029E-02 4.8500945224E-02 + 6.2739644840E-02 -8.6784479030E-02 1.5289876977E-01 + -2.2526433838E-01 -2.0252550458E-02 1.0182714598E-01 + 7.6667548603E-02 -3.9925256384E-02 -2.2410790760E-02 + 2.5985717846E-01 5.5363027907E-01 1.7015944909E-01 + -9.7126928378E-02 1.6076882183E-01 2.2816837421E-01 + -4.5314769573E-02 2.8752566254E-01 9.0122438535E-02 + 8.7654755219E-02 8.1146457484E-02 -8.0052166188E-02 + -2.0086859600E-01 -1.4767044869E-01 -1.9781526157E-01 + -9.5664303511E-02 1.9819709943E-01 -1.5378644976E-01 + 1.0328107427E-03 2.1515720710E-03 3.2260555117E-03 + -7.8739156839E-01 5.4336773833E-02 -3.2359796122E-01 + -2.4553567340E-01 1.9694175680E-01 -1.0429944473E-01 + 2.0489731749E-01 6.7054399729E-02 -9.0266614154E-02 + -3.6437383237E-01 1.0754909493E-01 -1.4634264587E-01 + 4.1224174793E-02 -1.3117782604E-01 1.7858029996E-01 + 1.2541929253E-01 -2.9293421674E-02 -7.7921481548E-02 + 3.0171122829E-01 2.5293493997E-01 8.5378326868E-02 + 1.1948284358E-01 -1.1227609384E-01 6.9065677128E-02 + 5.6622924865E-02 9.2482054026E-02 -2.6425717555E-02 + 6.6862509037E-02 -1.6706985355E-01 1.3242799584E-01 + -1.9688520178E-02 -1.3642062010E-02 1.0280400000E-01 + 2.6947740313E-01 1.3195454219E-01 7.6031606129E-02 + -1.6701891135E-01 8.7007941126E-03 -7.3845957142E-02 + 8.2024196449E-02 -2.7177751186E-02 5.1892316653E-02 + 2.1252410201E-01 -1.9506333806E-01 3.0668102184E-01 + -5.7815033367E-02 6.0874897357E-02 8.2038375324E-02 + 6.0420467067E-02 2.5570646584E-02 -2.3396419678E-02 + -1.3788405878E-01 2.8461367721E-01 -2.9183329292E-02 + -5.8831375969E-02 -1.3446585360E-01 -1.4241284667E-02 + 1.8375156719E-01 -6.5107999535E-02 -2.2033865322E-02 + 5.7372839633E-02 -1.2598500657E-01 -1.4011773667E-02 + -3.1059052719E-01 1.1183817129E-01 2.3974931655E-01 + -1.1322046796E-02 -1.3813988784E-01 1.9508059616E-01 + -2.0250537002E-01 -7.1883011433E-02 -9.1950355770E-02 + -9.8940106261E-02 -8.8307233072E-02 1.3352650118E-01 + -3.1651429207E-01 -1.6086130344E-01 7.5770899805E-02 + -1.0090546856E-01 6.5358589538E-02 6.4350145004E-02 + 2.0323743381E-02 1.0953124571E-01 -4.0843714312E-02 + -3.9593193266E-02 -3.0006037136E-01 -1.4660205384E-01 + -2.5502437857E-01 -1.9534508571E-01 1.2127226248E-01 + -3.2418551368E-01 -8.2421750387E-01 -4.5868221673E-01 + -4.6344394138E-02 6.9922048903E-02 -1.9792111900E-01 + -2.1952767110E-01 -1.0023584225E-02 -1.9967016654E-02 + -8.7647050367E-03 -3.2899038032E-01 1.2986445430E-02 + 2.7097924909E-01 7.0285952108E-02 -1.8612560934E-01 + -2.2770507930E-02 1.8443482428E-01 2.3309123169E-02 + 1.2251801430E-01 1.4108082455E-01 2.9790072647E-03 + -4.2305460159E-01 -5.4720909255E-01 -6.3234924811E-01 + 1.1781732723E-01 2.2171836490E-01 -2.5975407724E-01 + 1.3925880024E-01 1.1012878828E-03 -1.6871267460E-01 + 3.9845379634E-02 -2.1272843692E-01 -2.8525395971E-01 + -2.2520925744E-01 -2.2273040053E-01 -7.0647050639E-02 + -2.9174523573E-02 -1.7896459101E-01 -5.8028095105E-02 + 6.0256983034E-01 -2.6059120211E-01 1.7936737490E-01 + 5.3282885219E-01 2.1210231994E-01 -1.6639989444E-01 + 2.0977379272E-01 -1.2180833333E-02 -1.6773762266E-01 + 1.8964277242E-01 -2.2241755343E-01 3.1030558833E-01 + -5.9065834168E-02 1.7643274167E-01 1.0916226523E-01 + 2.0731577081E-01 2.1207231331E-02 2.2326278842E-01 + 2.8130069316E-01 1.8538304126E-02 -5.9756053935E-02 + -3.8525238893E-01 -3.7586704763E-01 -2.4243622849E-01 + -2.6390517641E-03 5.6346027172E-02 1.1065173321E-01 + 1.0854978248E-01 1.0775942142E-01 1.3554090188E-01 + 1.5826773765E-01 1.3425285911E-01 -4.6337637521E-03 +:STRIO: + -2.3431478162E+02 1.2844216616E+01 3.0280719046E+01 + 1.2844216616E+01 -1.7247253215E+02 3.4677399643E+01 + 3.0280719046E+01 3.4677399643E+01 -2.4143567807E+02 +:STRESS: + -2.1835157018E+02 -5.3153039679E+00 -1.1440432400E+01 + -5.3153039679E+00 -2.6844316437E+02 -2.6872106201E+01 + -1.1440432400E+01 -2.6872106201E+01 -2.7305230285E+02 +:PRESIO: 2.1607433061E+02 +:PRES: 2.5328234580E+02 +:PRESIG: 2.1877525975E+02 +:MIND: +H - H: 8.8299733635E-01 +O - O: 2.1739809997E+00 +H - O: 1.0002477318E+00 +:MDSTEP: 82 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49814.7751371492 +:TEN: -2.4699951485E+01 +:KEN: 2.3370963842E-01 +:KENIG: 2.3663100890E-01 +:FEN: -2.4933661124E+01 +:UEN: -2.4699100360E+01 +:TSEN: -2.3456076374E-01 +:TENX: -2.4694002461E+01 +:R: + 1.0835574048E+01 1.9909903971E+00 1.6954415437E+00 + 4.1692495364E+00 3.1229067730E+00 1.0878380811E+01 + 1.1503774313E+01 1.3524102853E+00 7.7907745975E+00 + 8.8538765824E+00 4.8204517196E+00 8.1130405816E+00 + 4.9850236275E+00 7.6149970183E+00 1.0728380886E+01 + 4.9970303946E+00 5.0334054463E+00 1.0573653508E+01 + 9.8170419448E+00 6.1087886680E+00 1.0051308085E+01 + 5.3587345860E+00 9.4047652261E+00 1.0978956994E+01 + 1.1223749441E+01 9.6417208630E+00 9.0229342352E+00 + 8.8681989027E+00 1.0734479577E+00 1.1069143601E+01 + 3.6624102054E+00 1.6027896151E+00 6.4654771381E-01 + 9.3334972680E+00 1.5427267706E+00 1.2953326753E+00 + 4.1734946038E+00 5.1252688357E+00 4.0058612431E+00 + 8.2260775605E+00 5.1374872491E+00 2.7765948148E+00 + 3.6100435544E+00 9.3705113114E+00 1.1243962072E+01 + 1.1650096313E+01 5.4059746170E+00 9.1450933788E-01 + 8.6936944739E-01 9.7261051714E-01 2.5723220691E+00 + 6.2695144395E+00 8.7850155799E+00 5.0052774036E-01 + 2.2952062092E+00 1.0228673526E+01 6.2988551476E+00 + 7.0070156199E+00 2.2750122754E+00 3.9548117408E+00 + 4.6903225892E+00 9.0439003224E-01 5.5016573829E+00 + 3.4427241890E+00 3.8339998579E+00 4.8456349329E+00 + 3.9436505659E+00 6.1343499438E+00 4.1475597903E+00 + 8.8561562186E+00 5.2638378854E+00 7.1815574932E+00 + 1.1053114012E+01 9.5129089271E+00 6.9965424949E+00 + 3.4969150094E+00 8.2556156990E+00 6.8674231530E+00 + 5.4683934871E+00 9.5009613767E+00 5.9448381185E+00 + 3.1054433777E+00 9.1542201471E+00 3.5724766974E+00 + 1.1963177930E+01 9.9005765541E+00 5.8281415352E-01 + 2.5922901774E-01 9.6675101433E+00 7.4461588605E+00 + 2.2553869298E+00 3.9397690186E+00 8.0254395621E+00 + 2.5305476463E+00 3.0067738102E+00 8.8857513381E+00 + 8.5230127341E+00 2.3233812874E+00 9.5335511317E+00 + 7.8783685437E+00 5.1154169768E+00 1.0441622869E+01 + 1.0183123867E+00 9.0326089753E+00 8.4528742291E+00 + 9.7605384229E+00 6.5077377942E+00 7.7209166797E+00 + 9.3923886739E-01 1.0764305817E+01 1.6970892501E+00 + 7.9344086326E+00 1.2701829077E+00 1.4126682007E+00 + 5.5695316646E+00 6.2192333697E-02 2.0249593821E-01 + 9.5120163585E+00 1.1922582930E+00 3.3240273231E+00 + 2.4364359654E+00 1.1648850053E+01 2.4439037518E+00 + 7.8876557822E+00 3.1302836557E+00 1.6426672598E+00 + 1.1962999378E-01 6.0453087121E+00 3.7230353914E+00 + 7.4374349346E+00 7.3792173305E+00 2.2246472966E+00 + 1.1490451174E+01 5.6693452652E+00 6.5085140480E+00 + 9.9297955680E+00 1.2854603136E+00 5.8992801611E+00 + 3.0248388302E+00 1.0015425742E+01 5.8824233292E+00 + 8.7572594737E+00 8.7976340840E+00 1.0189452052E+01 + 4.0061895854E+00 1.1341671894E+00 8.5013457067E+00 + 3.0984690163E+00 2.9764592763E+00 5.5690372335E+00 + 1.0212708205E+01 3.1119254567E+00 7.2125234935E+00 + 1.1549610942E+01 4.5109991639E+00 6.5658836400E+00 + 6.5500664696E+00 7.5293585620E+00 4.9099024224E+00 + 5.8584304127E+00 7.1319869729E+00 6.1458570183E+00 + 3.4499146345E-01 4.6142429795E-01 6.8898325501E-01 + 3.6984602163E+00 1.1749290470E+01 2.2882375454E-01 + 8.0079285543E+00 1.1521906953E+01 1.1490414605E+01 + 1.1299448446E+01 4.6049579575E+00 4.3618566141E-01 + 3.6607246191E+00 3.8838719362E+00 9.5392149357E-01 + 7.1408928890E+00 4.1774666996E+00 2.0346003027E-01 + 2.9421920152E-01 8.3631328064E+00 7.3866067919E-01 + 2.3797708930E+00 7.7384196134E+00 7.4623477007E-01 + 7.8739792354E+00 7.2860068425E+00 1.4433274919E-02 + 1.1597300354E-02 1.1542122539E+01 5.3499974322E+00 + 4.4437016850E+00 1.1903459341E+01 4.7122421041E+00 + 7.3037701801E+00 1.6931619471E-01 5.1318856572E+00 + 1.1622140636E+01 3.7946513818E+00 4.6831864278E+00 + 3.7995717775E+00 3.5751077951E+00 3.0767911260E+00 + 8.2096448549E+00 4.7408122816E+00 5.1941685298E+00 + 5.8401626729E-01 8.1238268316E+00 5.0139794780E+00 + 4.1174283579E+00 9.0991847932E+00 4.0393000080E+00 + 7.8087641766E+00 8.3224738330E+00 4.4177162701E+00 + 1.2764762305E-01 1.1742649564E+01 1.0178502514E+01 + 5.1818018785E+00 7.0665006638E-01 7.4528580401E+00 + 9.3269646592E+00 3.1345347405E-01 7.7282501861E+00 + 1.1848071155E+01 3.3719602907E+00 8.5071374006E+00 + 3.9126821869E+00 4.5974837844E+00 7.9772604165E+00 + 7.2450607157E+00 4.1489915225E+00 9.1076509128E+00 + 6.2444708312E-01 6.6347333112E+00 8.4926930076E+00 + 4.5472939962E+00 7.7653343042E+00 8.4307647071E+00 + 7.8051419541E+00 8.1348915242E+00 8.3516650128E+00 +:V: + -5.9768555792E-03 -7.7729294668E-04 1.0162401445E-02 + 1.6102521963E-03 1.7373294803E-03 -1.1911443794E-02 + 9.2427585190E-03 8.2744246363E-03 -1.2412070020E-02 + -1.0922792730E-02 3.7279559172E-03 -5.5412421260E-03 + -2.4812236326E-04 8.0304976274E-03 4.8013892713E-04 + -8.8301321043E-03 -4.5173599584E-03 -1.2547214739E-03 + 7.6065274321E-03 -7.6586918105E-03 -9.3452128976E-03 + 6.9112054508E-03 1.8008688895E-03 -5.1611913995E-03 + 1.1077877603E-02 1.5780721107E-03 -8.0912614482E-03 + -5.3276292876E-03 6.2998674046E-03 -1.0843804382E-02 + 1.9916728195E-04 5.6743909375E-03 -4.9257578388E-03 + 7.7021701417E-03 2.3628254863E-03 -1.0834508756E-02 + 1.1844039071E-02 2.8575081599E-03 -1.5906002172E-03 + 1.3814818290E-02 -4.1195248658E-03 8.6292862034E-04 + -1.3082110655E-02 1.2197062749E-02 -1.2530304370E-02 + 1.7637794347E-03 -7.1013855505E-04 2.1789148912E-05 + -1.1366657797E-02 1.3081020441E-02 9.0106038823E-04 + -7.0857834856E-03 -4.5162152064E-04 -3.5930696611E-03 + 2.1656019404E-03 -8.6855820121E-03 -3.2237896565E-03 + 8.9609327829E-03 9.8968680947E-04 -9.4485340407E-03 + -9.9384342848E-04 1.7515492717E-02 7.8086877308E-03 + 7.2179076245E-03 -3.3232034815E-03 -2.6029300230E-03 + 1.6566056151E-03 1.0547119667E-02 -5.2868088420E-03 + 6.3627855745E-03 3.3392847774E-03 9.0605155847E-03 + -4.8426463815E-03 -3.2799552795E-03 -4.5510015971E-03 + -4.3494825314E-03 2.3113016799E-04 7.3702423856E-03 + -8.2486032909E-03 1.0765464850E-03 -3.9397746192E-03 + 4.9011354660E-03 -3.2750455208E-03 1.2293854278E-02 + -1.3918393620E-02 -1.2195008750E-03 3.1443049010E-04 + 1.5485996780E-02 -8.1942098274E-03 -1.5333484705E-02 + 2.1368970250E-03 6.3884190966E-03 -1.6169550525E-02 + 3.5494040410E-04 -6.3423698015E-03 -8.9762986800E-04 + 5.0366824554E-03 -6.8294873610E-03 -2.5636115643E-03 + -1.0784365018E-02 -5.5591114220E-03 -7.0949547322E-04 + -8.1129445730E-03 6.3148893904E-03 -1.0286831321E-02 + 6.6725399846E-03 -4.1540734410E-04 -1.2362386337E-02 + 3.3581439814E-03 -7.2382900332E-03 3.0817453896E-05 + 1.1524920453E-02 7.8304050332E-03 -5.2519852704E-03 + -9.3500218701E-03 4.5009655779E-03 -6.4761639835E-03 + -6.5766115300E-03 -3.7917110969E-03 1.6136496654E-03 + -2.0352730874E-03 -1.3588702916E-02 -2.6622348435E-03 + 2.2875694715E-04 4.2179062256E-03 -1.1762995924E-03 + -2.3856764322E-03 -1.3964046325E-05 1.5825301377E-03 + 9.5940838425E-03 -2.2012578835E-03 -1.2619090306E-02 + 8.0238166608E-03 3.0560370164E-03 7.8426145471E-03 + -2.0180800116E-03 1.0111550171E-02 -7.8444019476E-03 + -2.4378121392E-03 -5.1540636625E-03 -5.5027960070E-03 + 4.3623710688E-03 -7.5227340198E-03 1.1042226849E-02 + 5.4445601571E-04 -5.5342902272E-03 1.1193679475E-02 + -9.1400685921E-04 -6.9843066598E-04 -6.9364738051E-03 + 4.2473036170E-03 -9.2169500201E-04 5.0021488067E-04 + -2.4948985294E-03 -1.0834420282E-02 -8.1021459660E-04 + -6.8520799762E-03 -5.9147922936E-03 2.4576355310E-03 + -7.6043654675E-03 -3.8556528809E-04 -2.4423944694E-04 + 1.0199896048E-03 1.8409149213E-03 1.1021730854E-03 + -1.5717417253E-04 -2.0792852588E-03 -5.0439055068E-04 + -1.2787248150E-03 -1.7928588171E-03 -1.3271299865E-03 + -2.7650114299E-03 1.2896425310E-03 5.1518569378E-04 + -1.4258508020E-03 1.0941277164E-03 2.8868263141E-03 + -2.6020566141E-03 1.5600753468E-04 2.9527054519E-04 + -5.2797235616E-05 -4.2004660380E-04 1.2608659616E-03 + -4.2584655892E-03 -1.2697903710E-03 1.6626817811E-03 + -2.0401996016E-03 -1.9146537633E-03 1.0787094172E-03 + 2.9773609472E-04 -1.0233738563E-03 3.2973710540E-03 + -9.3391266405E-04 -1.8093607414E-03 -1.4158330113E-03 + -1.5266140433E-03 3.5123498179E-04 2.0416689605E-03 + -9.7410570888E-04 -1.1014518357E-03 1.1038831199E-03 + 1.4480519597E-04 -1.2113070687E-03 -3.4759348247E-03 + -2.3685732919E-04 9.8312164571E-04 1.3767309853E-03 + 1.4126104947E-03 2.0842920258E-04 2.7829066475E-03 + 4.0559819072E-04 3.2154225526E-03 -1.7255917425E-03 + 2.7273349281E-03 2.2556032933E-03 -3.0915513144E-04 + 2.0278985302E-03 -9.2184463742E-04 5.7019335285E-03 + 3.6644582338E-03 1.7246164693E-03 -7.4491362960E-04 + 3.5177625890E-03 1.2052441073E-03 -6.4090267676E-04 + 4.0513310961E-04 -2.7054810615E-03 5.4869166880E-04 + 4.3873804106E-04 2.4395968019E-03 -8.1458433711E-04 + -2.9987127571E-03 5.2827704618E-04 1.6577363108E-03 + 1.8819785528E-03 -3.0405858272E-03 1.2661819509E-03 + 1.4455089818E-03 -2.7753113729E-04 9.4181188966E-04 + -3.8604657396E-04 4.3955576388E-04 2.4462309198E-04 +:F: + -6.2136086579E-02 9.3122711961E-02 7.6413998159E-02 + -1.4481453641E-01 7.7934656678E-03 -3.5095411042E-02 + -1.6610145339E-01 -8.9908323477E-02 -5.5651732560E-02 + 3.8058592119E-01 2.5504373221E-02 7.4921380839E-02 + -1.3377473859E-01 -1.7949293743E-01 8.1875373986E-02 + 3.8316172774E-04 3.5141681009E-02 -7.3589445168E-03 + -6.9721104994E-02 2.4431506051E-02 -3.1918459718E-02 + 1.8942102682E-02 1.5856551269E-01 -6.6255356165E-02 + -4.7264506155E-03 -9.4838447194E-02 1.3233944883E-01 + 5.1011810132E-02 1.8998101121E-01 -3.4652726626E-02 + 4.1147154782E-02 1.8740906116E-01 7.2525425341E-02 + 6.6696140775E-02 3.0601920739E-02 7.4780295473E-02 + 1.2905150620E-01 8.6597271279E-02 -9.1257186864E-03 + 5.6441054941E-02 3.3734980620E-02 3.0963253996E-02 + -1.9226885723E-01 -1.3499397076E-01 2.3588967443E-02 + 2.8901715900E-01 6.4632295204E-01 5.1744806409E-01 + 8.5996268586E-03 6.2480518674E-02 3.8469135171E-02 + 6.6556435605E-02 -9.7812660056E-02 1.5956405486E-01 + -2.0741250147E-01 -3.1391455302E-02 1.0340878911E-01 + 8.6519545162E-02 -4.3889368904E-02 -2.4707448911E-02 + 2.3523388634E-01 5.2178110227E-01 1.2053055094E-01 + -7.8308896876E-02 1.6305156334E-01 2.2353620545E-01 + -5.1680980373E-02 2.7812310913E-01 8.4481931084E-02 + 9.8984311948E-02 7.3741237265E-02 -9.4987424269E-02 + -1.8958746192E-01 -1.4197266699E-01 -1.8420690064E-01 + -1.1346322386E-01 2.0780434368E-01 -1.6713633197E-01 + 6.7436990187E-03 5.2414584071E-03 1.3545911454E-02 + -8.1668909036E-01 5.6947942598E-02 -3.1371447839E-01 + -2.5399004102E-01 2.0966382042E-01 -9.7499073546E-02 + 1.9824531545E-01 5.1606571750E-02 -1.2972236930E-01 + -3.7662297175E-01 9.1160930000E-02 -1.3722930923E-01 + 3.0976140813E-02 -1.0433046105E-01 1.6393079142E-01 + 1.1835248119E-01 -1.5652249203E-02 -9.1503263891E-02 + 3.1094312670E-01 2.7175957945E-01 9.4522868487E-02 + 1.4616058448E-01 -1.2871256694E-01 8.5529869889E-02 + 5.9322597343E-02 1.0831725980E-01 -1.8508860570E-02 + 5.3851086988E-02 -1.4660721170E-01 1.0830439033E-01 + -1.0091442797E-02 -1.3220212502E-02 1.1052167970E-01 + 2.9921594822E-01 1.4224338604E-01 6.9473273455E-02 + -1.6935440041E-01 1.2524573899E-02 -8.5115795840E-02 + 6.8168609151E-02 -1.7743498247E-02 6.3709921659E-02 + 2.2761533114E-01 -2.0502890926E-01 3.1359521566E-01 + -5.1140237248E-02 5.9352064556E-02 8.3419181175E-02 + 5.7481729464E-02 3.5061567424E-02 1.3875785293E-02 + -1.2531194955E-01 2.7081170742E-01 -2.6843187367E-02 + -6.7431989226E-02 -1.4343295675E-01 5.7946474142E-03 + 1.6954589514E-01 -6.8200962694E-02 -6.8584998645E-03 + 5.1577568638E-02 -1.2060437167E-01 -2.9387132082E-02 + -2.8753877730E-01 9.7634293634E-02 2.4006813457E-01 + -2.2774370496E-02 -1.3679972123E-01 1.9308238916E-01 + -2.1394879746E-01 -6.7009664775E-02 -9.6861010407E-02 + -1.0942965329E-01 -6.8203515185E-02 1.2481065704E-01 + -2.7969356999E-01 -1.3988785671E-01 4.9191549649E-02 + -1.0643499650E-01 6.7796589436E-02 5.9665509686E-02 + 2.5407544756E-02 8.7874483038E-02 -2.4688581194E-02 + -6.1561563510E-02 -2.9393948472E-01 -1.3799348306E-01 + -2.4409106082E-01 -1.6488311834E-01 1.2098074073E-01 + -3.4288904610E-01 -8.1832165181E-01 -4.5171837053E-01 + -3.8385101463E-02 5.7499343563E-02 -2.2347398320E-01 + -2.2662611606E-01 -1.0585565824E-02 -1.4376362140E-02 + 8.0498176895E-03 -3.2122458343E-01 1.6500386736E-02 + 2.6965704877E-01 6.6780593065E-02 -1.9447330892E-01 + -3.1828593029E-02 1.8499586783E-01 1.6473474724E-02 + 1.2696056554E-01 1.4509292810E-01 -7.4679535322E-03 + -4.1402801777E-01 -5.2089834760E-01 -5.9198889505E-01 + 1.1772685588E-01 2.3412723809E-01 -2.6373968174E-01 + 1.4084091904E-01 2.7393984573E-03 -1.8140880638E-01 + 2.9959196660E-02 -1.9074805866E-01 -2.7507049564E-01 + -2.2038440324E-01 -2.1792771194E-01 -5.7720315503E-02 + -2.4766355062E-02 -1.7823271631E-01 -5.3970611773E-02 + 6.3880971517E-01 -2.6981677127E-01 1.5197623012E-01 + 4.8308435480E-01 1.8343637899E-01 -1.6788858695E-01 + 1.9983041665E-01 -1.5322564686E-02 -1.6418684777E-01 + 1.7608959348E-01 -2.1030315604E-01 3.2365404040E-01 + -4.9500323114E-02 1.8923456145E-01 1.0622059089E-01 + 2.1641440118E-01 2.9344723814E-02 2.4396683702E-01 + 2.9578366562E-01 2.3723028963E-02 -4.8876413034E-02 + -3.8327316361E-01 -4.0897099504E-01 -2.5582532263E-01 + 1.3152492718E-03 5.3163377089E-02 1.1989497522E-01 + 1.1238795765E-01 1.0855584249E-01 1.4277054807E-01 + 1.7209509025E-01 1.3803088192E-01 8.8809798964E-03 +:STRIO: + -2.3287270988E+02 1.1894100169E+01 3.0813572495E+01 + 1.1894100169E+01 -1.7283452036E+02 3.3646356756E+01 + 3.0813572495E+01 3.3646356756E+01 -2.3881918295E+02 +:STRESS: + -2.1884589200E+02 -6.3500775186E+00 -1.2424242379E+01 + -6.3500775186E+00 -2.6726810175E+02 -2.5876369739E+01 + -1.2424242379E+01 -2.5876369739E+01 -2.7624048912E+02 +:PRESIO: 2.1484213773E+02 +:PRES: 2.5411816096E+02 +:PRESIG: 2.1752766445E+02 +:MIND: +H - H: 8.6674900543E-01 +O - O: 2.1496951655E+00 +H - O: 9.9668207326E-01 +:MDSTEP: 83 +:MDTM: 22.00 +:TWIST: 0 +:TEL: 50000 +:TIO: 49606.5738726281 +:TEN: -2.4701332468E+01 +:KEN: 2.3273284706E-01 +:KENIG: 2.3564200764E-01 +:FEN: -2.4934065315E+01 +:UEN: -2.4698446443E+01 +:TSEN: -2.3561887210E-01 +:TENX: -2.4693938465E+01 +:R: + 1.0810767513E+01 1.9879998511E+00 1.7375518569E+00 + 4.1755567528E+00 3.1300935423E+00 1.0829149709E+01 + 1.1541525498E+01 1.3863432398E+00 7.7394299482E+00 + 8.8096924043E+00 4.8358935043E+00 8.0903504976E+00 + 4.9836884495E+00 7.6477149603E+00 1.0730552621E+01 + 4.9605960866E+00 5.0148475515E+00 1.0568459104E+01 + 9.8482659852E+00 6.0772439715E+00 1.0012673249E+01 + 5.3872959322E+00 9.4125651028E+00 1.0957506493E+01 + 1.1269448366E+01 9.6480116185E+00 8.9898558155E+00 + 8.8463345847E+00 1.0998848804E+00 1.1024318860E+01 + 3.6633277883E+00 1.6266396886E+00 6.2639168583E-01 + 9.3654334701E+00 1.5525475711E+00 1.2508010010E+00 + 4.2226662653E+00 5.1372611449E+00 3.9992768124E+00 + 8.2832121159E+00 5.1205676413E+00 2.7802275294E+00 + 3.5556161774E+00 9.4205250535E+00 1.1192313997E+01 + 1.1658046782E+01 5.4045487648E+00 9.1580362912E-01 + 8.2248796256E-01 1.0267313074E+00 2.5761295946E+00 + 6.2404317451E+00 8.7829244200E+00 4.8607328334E-01 + 2.3036592296E+00 1.0192761708E+01 6.2857937227E+00 + 7.0441919123E+00 2.2789938012E+00 3.9157673616E+00 + 4.6867692753E+00 9.7787754018E-01 5.5341584036E+00 + 3.4723247043E+00 3.8206670495E+00 4.8354149228E+00 + 3.9503658201E+00 6.1785171821E+00 4.1259418103E+00 + 8.8826409574E+00 5.2777881951E+00 7.2187222219E+00 + 1.1032690841E+01 9.4990446130E+00 6.9773352430E+00 + 3.4787039316E+00 8.2570530705E+00 6.8974454874E+00 + 5.4343735080E+00 9.5054156602E+00 5.9286132115E+00 + 3.1237657330E+00 9.1408390887E+00 3.6224738439E+00 + 1.1905156194E+01 9.8960326091E+00 5.8388463405E-01 + 3.2358930421E-01 9.6338190249E+00 7.3825873650E+00 + 2.2633276618E+00 3.9663413181E+00 7.9584007898E+00 + 2.5320843122E+00 2.9803608682E+00 8.8824290628E+00 + 8.5440707402E+00 2.2951647865E+00 9.5227600900E+00 + 7.8345934540E+00 5.0931113098E+00 1.0438915330E+01 + 9.8517666659E-01 9.0583661083E+00 8.4106274207E+00 + 9.7882089668E+00 6.5062758393E+00 7.6698634887E+00 + 9.5322069939E-01 1.0734097696E+01 1.6974684936E+00 + 7.9819396741E+00 1.3024622281E+00 1.3912545197E+00 + 5.5316477163E+00 8.1095453248E-02 1.7593546616E-01 + 9.4844855339E+00 1.1766419536E+00 3.3304875098E+00 + 2.4281966160E+00 1.1592738573E+01 2.4330670331E+00 + 7.8891294722E+00 3.1472105137E+00 1.6385434785E+00 + 1.0966710102E-01 6.0453892378E+00 3.7297594446E+00 + 7.4771561701E+00 7.3702160306E+00 2.1726102614E+00 + 1.1523267657E+01 5.6825855187E+00 6.5408120396E+00 + 9.9213115446E+00 1.3268490987E+00 5.8669258028E+00 + 3.0151744704E+00 9.9940001231E+00 5.8597015364E+00 + 8.7753796909E+00 8.7663128036E+00 1.0234946474E+01 + 4.0077668792E+00 1.1115586559E+00 8.5480922279E+00 + 3.0946446009E+00 2.9732589796E+00 5.5408651208E+00 + 1.0229735602E+01 3.1079663585E+00 7.2143620492E+00 + 1.1539061702E+01 4.4661350533E+00 6.5628310067E+00 + 6.5211421780E+00 7.5046271438E+00 4.9201576996E+00 + 5.8268052817E+00 7.1305538396E+00 6.1449881032E+00 + 3.4920762478E-01 4.6904609319E-01 6.9352384624E-01 + 3.6977936409E+00 1.1740624725E+01 2.2670208774E-01 + 8.0025807151E+00 1.1514460885E+01 1.1484974003E+01 + 1.1287938891E+01 4.6100395527E+00 4.3817908260E-01 + 3.6548299766E+00 3.8884034118E+00 9.6576773810E-01 + 7.1300897893E+00 4.1781073217E+00 2.0467417357E-01 + 2.9400370637E-01 8.3613054748E+00 7.4386814312E-01 + 2.3622784744E+00 7.7331997270E+00 7.5303840399E-01 + 7.8655515665E+00 7.2781607360E+00 1.8889110257E-02 + 1.2863029603E-02 1.1537942371E+01 5.3636009718E+00 + 4.4397268293E+00 1.1895840867E+01 4.7062265884E+00 + 7.2975055065E+00 1.7083407338E-01 5.1402327858E+00 + 1.1618162514E+01 3.7901073354E+00 4.6876881551E+00 + 3.8001780560E+00 3.5700537672E+00 3.0623680050E+00 + 8.2086029520E+00 4.7448050185E+00 5.1998323330E+00 + 5.8983777342E-01 8.1246346363E+00 5.0254465910E+00 + 4.1192891262E+00 9.1123733243E+00 4.0322243410E+00 + 7.8201593478E+00 8.3318347301E+00 4.4163914311E+00 + 1.3607376032E-01 1.1738841327E+01 1.0201981923E+01 + 5.1969738894E+00 7.1370461915E-01 7.4498791839E+00 + 9.3414652703E+00 3.1848204123E-01 7.7256367943E+00 + 1.1849806240E+01 3.3608054383E+00 8.5094729150E+00 + 3.9145791894E+00 4.6075570851E+00 7.9738849290E+00 + 7.2325750211E+00 4.1510514869E+00 9.1144161640E+00 + 6.3221295421E-01 6.6222027168E+00 8.4979527018E+00 + 4.5532914363E+00 7.7642209530E+00 8.4346926768E+00 + 7.8035994601E+00 8.1367456784E+00 8.3526769873E+00 +:V: + -5.9883600682E-03 -6.9468797647E-04 1.0198668577E-02 + 1.5287664881E-03 1.7175122757E-03 -1.1936207030E-02 + 9.1564871753E-03 8.1755295279E-03 -1.2408541646E-02 + -1.0657588033E-02 3.6393839664E-03 -5.2934228578E-03 + -3.2664662770E-04 7.8823056766E-03 5.4125132225E-04 + -8.8218253316E-03 -4.4627918453E-03 -1.2525834211E-03 + 7.5693540898E-03 -7.6187434552E-03 -9.3278347274E-03 + 6.9149656127E-03 1.9068826234E-03 -5.1945538094E-03 + 1.1011370035E-02 1.5150644813E-03 -7.9680696121E-03 + -5.2531103275E-03 6.4347800574E-03 -1.0857776652E-02 + 2.1173552953E-04 5.7795259118E-03 -4.8731331145E-03 + 7.7499200772E-03 2.3805418954E-03 -1.0768286779E-02 + 1.1968446762E-02 2.8695925649E-03 -1.5821662375E-03 + 1.3820719573E-02 -4.0810102412E-03 8.7861173436E-04 + -1.3168324133E-02 1.2090597153E-02 -1.2504003762E-02 + 2.4653786277E-03 8.2376659559E-04 1.0194725556E-03 + -1.1315947355E-02 1.3113135616E-02 9.7843262741E-04 + -7.0468050750E-03 -4.8365244876E-04 -3.4698680950E-03 + 1.7474389873E-03 -8.5792811639E-03 -2.9489246575E-03 + 8.9805133007E-03 9.7529662698E-04 -9.4468407139E-03 + -8.3774067480E-04 1.8037725367E-02 7.9838116993E-03 + 7.1464415350E-03 -3.1638593309E-03 -2.4074473874E-03 + 1.5848361298E-03 1.0855475200E-02 -5.1937038289E-03 + 6.4259023760E-03 3.4796726386E-03 8.7732695894E-03 + -5.0275040680E-03 -3.3628852800E-03 -4.6641839816E-03 + -4.4292685968E-03 3.3899762451E-04 7.2465357401E-03 + -8.1928617263E-03 1.0861840817E-03 -3.8848894551E-03 + 3.4368770361E-03 -3.2093673750E-03 1.1663055441E-02 + -1.4094331884E-02 -9.9663395263E-04 2.2739081865E-04 + 1.5587320073E-02 -8.1045868966E-03 -1.5382653590E-02 + 1.8467812654E-03 6.4492779833E-03 -1.6257135595E-02 + 3.7327622889E-04 -6.4757627862E-03 -7.2430769209E-04 + 5.0987094939E-03 -6.8295608471E-03 -2.6037095374E-03 + -1.0535444600E-02 -5.3346444694E-03 -6.2500790926E-04 + -7.9470384363E-03 6.2106130926E-03 -1.0153458842E-02 + 6.7098997285E-03 -3.1537861311E-04 -1.2337663838E-02 + 3.4041403999E-03 -7.3123146578E-03 1.5224523259E-04 + 1.1427731606E-02 7.7771743714E-03 -5.1476740942E-03 + -9.1044392338E-03 4.5740622308E-03 -6.4187047545E-03 + -6.6445743879E-03 -3.7831216190E-03 1.5755644365E-03 + -1.9763332755E-03 -1.3567772400E-02 -2.5824649236E-03 + 3.6543761670E-04 4.0830315910E-03 -9.5467204042E-04 + -2.4070549825E-03 2.4802403652E-05 1.6098649264E-03 + 9.6002486998E-03 -2.1786842210E-03 -1.2562287973E-02 + 7.9249277620E-03 3.3284119351E-03 7.7945436205E-03 + -2.0530877119E-03 1.0016989985E-02 -7.8514618177E-03 + -2.0680183684E-03 -5.2429217945E-03 -5.6197319060E-03 + 4.4029522401E-03 -7.5505770687E-03 1.0999870154E-02 + 3.0210063884E-04 -5.4502396029E-03 1.1377208176E-02 + -9.8481509668E-04 -8.7035214279E-04 -6.7070995195E-03 + 4.0651994813E-03 -9.6696536743E-04 4.3106766561E-04 + -2.5384607650E-03 -1.0902077620E-02 -7.3465640494E-04 + -7.0704016532E-03 -6.0453226723E-03 2.4819347054E-03 + -7.6748867975E-03 -3.8833740912E-04 -1.6651525715E-04 + 1.0142061245E-03 1.8535237282E-03 1.1032175041E-03 + -1.6036906255E-04 -2.0984745799E-03 -5.1558213131E-04 + -1.2959763628E-03 -1.8105105578E-03 -1.3158134062E-03 + -2.8487784215E-03 1.0797548043E-03 3.9168989855E-04 + -1.4340954772E-03 1.1055165895E-03 2.8369395643E-03 + -2.6161299704E-03 1.4876800779E-04 3.0549135613E-04 + -7.9135115362E-05 -4.5439070781E-04 1.2583570820E-03 + -4.2008235373E-03 -1.2737903719E-03 1.6445013699E-03 + -2.0311471248E-03 -1.8909568492E-03 1.0792127042E-03 + 3.0620469930E-04 -1.0038880093E-03 3.2815710715E-03 + -9.7892325124E-04 -1.8611576139E-03 -1.4937027000E-03 + -1.4994673863E-03 3.6250738533E-04 2.0104294322E-03 + -9.5717418105E-04 -1.1055109266E-03 1.0744694860E-03 + 1.4876779051E-04 -1.2403243653E-03 -3.4793127094E-03 + -2.5762216863E-04 9.6157410636E-04 1.3622441903E-03 + 1.4034795800E-03 1.8871009939E-04 2.7648719112E-03 + 5.7566805310E-04 3.1683413900E-03 -1.6748707633E-03 + 2.7760536485E-03 2.2769335858E-03 -3.2891030548E-04 + 2.0381170743E-03 -9.2399709562E-04 5.6582821950E-03 + 3.6786122704E-03 1.7045196429E-03 -6.9811748927E-04 + 3.5004271023E-03 1.2093724062E-03 -6.2548469159E-04 + 4.2150795925E-04 -2.7020502807E-03 5.7780521536E-04 + 4.6828841587E-04 2.4386395675E-03 -8.2172214298E-04 + -3.0282314099E-03 4.8805297461E-04 1.6197901808E-03 + 1.8817121472E-03 -3.0254072513E-03 1.2799313616E-03 + 1.4461528277E-03 -2.6440172077E-04 9.5261592734E-04 + -3.6896541524E-04 4.5370533747E-04 2.4210016080E-04 +:F: + 1.3165110407E-02 5.0003021488E-02 3.6547061915E-02 + 7.6531725962E-03 -3.4729239728E-02 -6.5763136578E-02 + 5.6855107308E-02 -4.6398281577E-02 2.6941424779E-03 + 3.8707388615E-02 -1.6515640240E-01 3.3914872344E-01 + -6.9905192627E-03 -4.5605541532E-02 2.9046485885E-02 + -2.7754143564E-02 4.0299662916E-02 5.1720147883E-03 + 3.9941207815E-02 1.0032206252E-02 1.8214463034E-02 + 2.0721550091E-02 3.8473392764E-02 -1.7676998433E-02 + -6.0631637528E-02 -9.6306672958E-03 4.8029978629E-02 + 5.6026726468E-02 7.9896210805E-02 -4.1929582754E-02 + -1.7855986040E-02 2.6551958330E-02 -2.4874069640E-03 + 5.4936199645E-02 1.2165206166E-02 -8.7685241918E-03 + 1.4860893649E-01 -5.1480755304E-02 1.6527359974E-02 + 1.9972084201E-02 1.5068836282E-02 1.0321822080E-03 + -2.3407237406E-02 3.9489394674E-03 -3.6631854905E-02 + 9.6653095417E-01 2.0768898240E+00 1.2560935177E+00 + 2.7300154306E-02 5.7027638511E-02 1.0336410538E-01 + -3.1082978233E-02 3.8720804120E-02 4.2287703814E-02 + -5.2556125596E-01 1.7890016131E-01 3.6979531225E-01 + -8.9531862096E-03 2.3032732753E-02 -1.7370267818E-02 + 3.7504872049E-02 4.9009903061E-01 2.2802449357E-01 + -1.4282725726E-02 1.0433342556E-01 1.1152403671E-01 + -6.7988063039E-02 3.2032602590E-01 5.5789137937E-02 + 4.3572042001E-02 1.9174079215E-01 -3.7237216437E-01 + -1.6211607858E-01 -2.1091711601E-02 -3.8698106980E-02 + -4.9116339780E-02 -1.4961019468E-02 -1.7588847084E-02 + 5.2978305375E-02 1.7027103869E-02 6.5215202357E-02 + -1.7627236513E+00 4.4170332666E-02 -7.4890009523E-01 + -1.2516751936E-01 1.8067513133E-01 -5.5718332475E-02 + 5.5760478146E-02 6.8601002308E-02 -3.0848296202E-02 + -1.2887677309E-01 4.7504176603E-02 -9.5617900270E-02 + 3.3105541087E-03 -1.6304828496E-01 1.3987556922E-01 + 1.5938693659E-02 -1.7068180246E-02 7.9935290736E-03 + 8.0064541531E-02 1.0071521725E-01 5.2272804272E-02 + 1.1003241197E-01 -2.6510156632E-02 1.0245912028E-01 + 3.8927282821E-02 6.7507066163E-02 3.4620889348E-03 + 4.3934911221E-02 -1.9516244954E-02 1.0768728154E-01 + -1.0767106308E-01 -4.4034133688E-02 4.9835141364E-02 + 9.2703206037E-02 9.1682416533E-03 1.7599228297E-03 + 1.7163550724E-02 -1.5350062786E-02 2.5117404339E-02 + 2.6888005133E-02 -9.8956244051E-03 6.5381550602E-02 + 1.6433752917E-02 -1.4590702786E-02 7.4746839805E-02 + 1.7544081465E-03 9.4908156018E-03 -2.7278361998E-02 + -7.4110164861E-04 -5.4398683619E-03 2.6876156293E-02 + -1.2179500288E-02 2.2793300196E-01 -2.1181180458E-02 + -4.4262672573E-03 2.3598542164E-02 -5.5776858724E-02 + 4.7614999054E-01 -1.1434410372E-01 -2.2726047973E-01 + 4.1374623797E-02 3.5213882361E-02 6.7884386640E-03 + -1.4066324717E-01 2.5361134365E-02 1.3957971480E-01 + -1.0745277245E-01 -1.7213310077E-01 1.8154279356E-01 + -8.9483590729E-02 -1.7859181036E-02 -2.3665012485E-02 + 2.0089893234E-02 -1.0376220203E-01 5.6319369354E-03 + -1.4108293718E-01 -1.2036208025E-01 5.7292342191E-03 + -5.5208044368E-02 -7.4564077133E-02 7.7328057291E-02 + -6.8407867317E-02 1.5994925198E-01 8.1215871021E-02 + 1.0490651828E-02 -5.5839230844E-02 -3.9155306716E-02 + -4.7979023806E-02 -1.5232694948E-01 -1.1493795453E-02 + -9.4474245924E-01 -2.0964800059E+00 -1.2725562484E+00 + -1.3208186756E-01 1.4479026866E-01 -3.7151425151E-01 + -7.0729927550E-02 -8.5725343749E-02 1.6989049863E-01 + -3.8195121350E-01 -1.7964869340E-01 -4.1313835004E-03 + 3.8284444234E-01 -1.7139554881E-01 7.8634124427E-04 + 8.2315499480E-02 7.7034616216E-02 3.1523418410E-02 + 3.9052683844E-03 9.1261294864E-02 -9.0640871068E-02 + -2.5693867544E-01 -2.7907839482E-01 -5.6122775301E-01 + 2.0772450083E-01 -6.1642821583E-02 -9.9980414187E-02 + 6.1313021734E-02 -1.0180756840E-01 -1.9207738328E-01 + 3.1483102967E-02 -2.6490290889E-01 9.5612400339E-02 + -8.1800833329E-02 -4.9064153443E-02 -9.4650954728E-02 + -5.0617949172E-02 -9.2307021329E-02 -9.5195357082E-02 + 1.7780108095E+00 -2.7309959998E-01 4.9881017409E-01 + 3.0822517314E-01 2.0325723087E-01 -1.2278039315E-01 + 2.1329904899E-02 -5.0014973975E-02 -2.3604373831E-01 + 1.6267781445E-01 -8.0965224063E-03 3.0888653474E-01 + -6.1936041650E-02 -8.5254728993E-02 8.7192225119E-02 + 3.0161429729E-02 -8.3456739962E-02 1.8792565729E-01 + 1.3810901724E-01 5.5237531392E-02 -8.2790086540E-02 + -1.4721176487E-01 -1.3898165822E-01 -2.1714793980E-01 + 6.6262590395E-02 4.5904848900E-02 1.2224825555E-01 + -4.8502166441E-02 6.6315800515E-02 4.5487196008E-02 + 5.4463066716E-02 7.8428125704E-02 -3.5232794106E-02 +:STRIO: + -2.3191655990E+02 1.0332046692E+01 3.1925571740E+01 + 1.0332046692E+01 -1.7370546062E+02 3.2691048623E+01 + 3.1925571740E+01 3.2691048623E+01 -2.3621058920E+02 +:STRESS: + -2.6859211408E+02 -1.6748606282E+01 -1.6661962391E+01 + -1.6748606282E+01 -2.8341040276E+02 -2.7967549115E+01 + -1.6661962391E+01 -2.7967549115E+01 -2.9636565400E+02 +:PRESIO: 2.1394420324E+02 +:PRES: 2.8278939028E+02 +:PRESIG: 2.1661850578E+02 +:MIND: +H - H: 8.5282744850E-01 +O - O: 2.1256070284E+00 +H - O: 9.9817330506E-01 +:MDSTEP: 84 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 50000 +:TIO: 49679.5084519764 +:TEN: -2.4701121565E+01 +:KEN: 2.3307502494E-01 +:KENIG: 2.3598846275E-01 +:FEN: -2.4934196590E+01 +:UEN: -2.4698577717E+01 +:TSEN: -2.3561887210E-01 +:TENX: -2.4693725693E+01 +:R: + 1.0786060642E+01 1.9852465261E+00 1.7797669367E+00 + 4.1818897976E+00 3.1371076362E+00 1.0779688973E+01 + 1.1579482664E+01 1.4200078090E+00 7.6881773669E+00 + 8.7657567173E+00 4.8505431459E+00 8.0692731075E+00 + 4.9823228235E+00 7.6801700866E+00 1.0732856100E+01 + 4.9240891197E+00 4.9965058575E+00 1.0563296804E+01 + 9.8796274435E+00 6.0457948045E+00 9.9741829857E+00 + 5.4159094210E+00 9.4205318554E+00 1.0936006996E+01 + 1.1314794473E+01 9.6542478323E+00 8.9570520471E+00 + 8.8247647436E+00 1.1266524867E+00 1.0979368521E+01 + 3.6641608929E+00 1.6505763228E+00 6.0625531073E-01 + 9.3975757359E+00 1.5624097449E+00 1.2062975225E+00 + 4.2724530090E+00 5.1489954152E+00 3.9927794581E+00 + 8.3403510660E+00 5.1037443355E+00 2.7838594179E+00 + 3.5011642335E+00 9.4704796895E+00 1.1140575535E+01 + 1.1670480741E+01 5.4127857455E+00 9.2293861699E-01 + 7.7580608654E-01 1.0810335242E+00 2.5804120188E+00 + 6.2112495196E+00 8.7810166086E+00 4.7183791790E-01 + 2.3096545148E+00 1.0157737673E+01 6.2744726286E+00 + 7.0812689706E+00 2.2830762958E+00 3.8767026671E+00 + 4.6833959192E+00 1.0535309000E+00 5.5676697309E+00 + 3.5018129305E+00 3.8078402000E+00 4.8257294967E+00 + 3.9567544263E+00 6.2241059944E+00 4.1046168205E+00 + 8.9092873444E+00 5.2926087746E+00 7.2540972959E+00 + 1.1011545227E+01 9.4851036679E+00 6.9579777406E+00 + 3.4602926000E+00 8.2584186244E+00 6.9273395009E+00 + 5.4006526560E+00 9.5099422450E+00 5.9127167854E+00 + 3.1338604211E+00 9.1276842162E+00 3.6689100432E+00 + 1.1846642123E+01 9.8923361108E+00 5.8469428327E-01 + 3.8810926143E-01 9.6004991928E+00 7.3189708555E+00 + 2.2706566245E+00 3.9930934204E+00 7.8910210996E+00 + 2.5336339967E+00 2.9532304248E+00 8.8797625632E+00 + 8.5651702646E+00 2.2669126025E+00 9.5120229461E+00 + 7.7912585940E+00 5.0713086711E+00 1.0436455132E+01 + 9.5260409013E-01 9.0839600302E+00 8.3689226426E+00 + 9.8160177169E+00 6.5051301572E+00 7.6189054863E+00 + 9.6738523523E-01 1.0703845591E+01 1.6983480555E+00 + 8.0288962563E+00 1.3344867216E+00 1.3701058174E+00 + 5.4942536604E+00 1.0001193657E-01 1.4942432429E-01 + 9.4570771924E+00 1.1609784043E+00 3.3370545226E+00 + 2.4200950990E+00 1.1536667984E+01 2.4225512225E+00 + 7.8906773208E+00 3.1640432824E+00 1.6347737692E+00 + 9.9727802040E-02 6.0455137852E+00 3.7363461968E+00 + 7.5168124277E+00 7.3612033709E+00 2.1207788491E+00 + 1.1555976653E+01 5.6968654893E+00 6.5729614756E+00 + 9.9128200749E+00 1.3682835381E+00 5.8343621182E+00 + 3.0077398863E+00 9.9720758242E+00 5.8359578422E+00 + 8.7936642921E+00 8.7352038389E+00 1.0280401999E+01 + 4.0086874365E+00 1.0891031114E+00 8.5954155888E+00 + 3.0903262946E+00 2.9692629657E+00 5.5135810924E+00 + 1.0246320391E+01 3.1039303214E+00 7.2160876794E+00 + 1.1528622251E+01 4.4208577917E+00 6.5598092990E+00 + 6.4916064467E+00 7.4793741737E+00 4.9304237402E+00 + 5.7949723407E+00 7.1287760926E+00 6.1444802244E+00 + 3.5337719826E-01 4.7674974124E-01 6.9810496035E-01 + 3.6971342409E+00 1.1731939706E+01 2.2456077986E-01 + 7.9972130657E+00 1.1506937155E+01 1.1479535099E+01 + 1.1275893964E+01 4.6138856668E+00 4.3942426108E-01 + 3.6488671238E+00 3.8930126510E+00 9.7737808910E-01 + 7.1192620078E+00 4.1786967543E+00 2.0598591671E-01 + 2.9356489065E-01 8.3593757792E+00 7.4906512118E-01 + 2.3450373301E+00 7.7278875647E+00 7.5983195909E-01 + 7.8571851531E+00 7.2703718919E+00 2.3356501982E-02 + 1.4129084912E-02 1.1533822117E+01 5.3771303632E+00 + 4.4356076787E+00 1.1888070779E+01 4.6998917599E+00 + 7.2913721719E+00 1.7231350534E-01 5.1485084399E+00 + 1.1614226457E+01 3.7855107138E+00 4.6920704367E+00 + 3.8008018305E+00 3.5648524525E+00 3.0480232128E+00 + 8.2075147640E+00 4.7487628404E+00 5.2054319389E+00 + 5.9562062195E-01 8.1253871385E+00 5.0368401984E+00 + 4.1221881394E+00 9.1253815101E+00 4.0254517165E+00 + 7.8317173506E+00 8.3413001453E+00 4.4149967493E+00 + 1.4449933482E-01 1.1735009703E+01 1.0225286745E+01 + 5.2122176551E+00 7.2074350296E-01 7.4470858130E+00 + 9.3559071519E+00 3.2345289728E-01 7.7230785069E+00 + 1.1851556299E+01 3.3496189968E+00 8.5119148528E+00 + 3.9165541241E+00 4.6176471262E+00 7.9704661921E+00 + 7.2200224667E+00 4.1530268786E+00 9.1210437829E+00 + 6.4000559600E-01 6.6097184130E+00 8.5032758317E+00 + 4.5592511850E+00 7.7631481582E+00 8.4386411972E+00 + 7.8020912467E+00 8.1386428846E+00 8.3536667634E+00 +:V: + -6.0060232616E-03 -6.1198037824E-04 1.0253996020E-02 + 1.4108568671E-03 1.6567639263E-03 -1.1985601673E-02 + 9.1053047165E-03 8.0904822385E-03 -1.2441060505E-02 + -1.0456696466E-02 3.5451987503E-03 -5.0892475902E-03 + -4.1586732674E-04 7.7904709762E-03 6.1760193220E-04 + -8.8111969184E-03 -4.4044393081E-03 -1.2398049958E-03 + 7.5582632238E-03 -7.5763624699E-03 -9.3415591781E-03 + 6.9214228476E-03 2.0354886573E-03 -5.2217084137E-03 + 1.0929006067E-02 1.4897415468E-03 -7.8495262194E-03 + -5.2081093032E-03 6.5417942785E-03 -1.0882034414E-02 + 2.1260659055E-04 5.9122558798E-03 -4.8400650307E-03 + 7.8004493290E-03 2.3806167984E-03 -1.0749882258E-02 + 1.2113277348E-02 2.8922830988E-03 -1.5650629719E-03 + 1.3843452593E-02 -4.0136244853E-03 8.8455104837E-04 + -1.3224538372E-02 1.1990795017E-02 -1.2507405175E-02 + 3.1619110526E-03 2.2966021744E-03 1.9575176586E-03 + -1.1312406106E-02 1.3143448449E-02 1.1006941677E-03 + -7.0320578830E-03 -4.8307096666E-04 -3.3423351164E-03 + 1.3640189133E-03 -8.5218940188E-03 -2.7087230705E-03 + 9.0328887991E-03 9.5840133296E-04 -9.4414906680E-03 + -7.4278568528E-04 1.8551705128E-02 8.1197783200E-03 + 7.1354112512E-03 -3.0214552552E-03 -2.2087924185E-03 + 1.5214171670E-03 1.1202378935E-02 -5.1511729669E-03 + 6.5235548462E-03 3.6074823364E-03 8.5078698566E-03 + -5.2042256413E-03 -3.4414350890E-03 -4.7868646453E-03 + -4.5288944132E-03 4.5500878077E-04 7.0882711095E-03 + -8.1403517439E-03 1.0918825461E-03 -3.8198907037E-03 + 2.0443136197E-03 -3.1699184785E-03 1.1119538319E-02 + -1.4307966248E-02 -7.9155402014E-04 1.6047555628E-04 + 1.5714016104E-02 -8.0500121412E-03 -1.5530241020E-02 + 1.5727375496E-03 6.5066321889E-03 -1.6362013985E-02 + 3.9639340312E-04 -6.6125524890E-03 -5.5793367598E-04 + 5.1602820716E-03 -6.8387907480E-03 -2.6949717315E-03 + -1.0321124256E-02 -5.1476962783E-03 -5.3171289845E-04 + -7.7825236046E-03 6.1036094406E-03 -1.0069521317E-02 + 6.7875499873E-03 -2.1387181513E-04 -1.2319069234E-02 + 3.4341583846E-03 -7.4197688480E-03 2.4514506056E-04 + 1.1360002698E-02 7.7188066506E-03 -5.0593461564E-03 + -8.8552133735E-03 4.6228174948E-03 -6.3911165893E-03 + -6.7096895350E-03 -3.8251332379E-03 1.5320270522E-03 + -1.9180983340E-03 -1.3571594824E-02 -2.4767639223E-03 + 4.9110950185E-04 3.9578984849E-03 -7.6461040800E-04 + -2.4332340544E-03 8.5893509434E-05 1.6035830857E-03 + 9.6359066205E-03 -2.1374474483E-03 -1.2481000987E-02 + 7.8525641931E-03 3.5714484022E-03 7.7730219279E-03 + -2.0907239349E-03 9.9536997849E-03 -7.8829397821E-03 + -1.7394779960E-03 -5.3476972688E-03 -5.7358722784E-03 + 4.4502047898E-03 -7.5753664514E-03 1.0972559217E-02 + 1.2569007843E-04 -5.3834048265E-03 1.1568034173E-02 + -1.0448468547E-03 -1.0566271169E-03 -6.4736668265E-03 + 3.8564031252E-03 -1.0008374073E-03 3.4475245416E-04 + -2.6138069577E-03 -1.0965855316E-02 -6.6967088678E-04 + -7.2675421876E-03 -6.1469467471E-03 2.4564917398E-03 + -7.7794959197E-03 -3.6993398246E-04 -8.4301566725E-05 + 1.0070315911E-03 1.8710675877E-03 1.0981041142E-03 + -1.6624864979E-04 -2.1242176413E-03 -5.3287803790E-04 + -1.3151120158E-03 -1.8269200093E-03 -1.3068108424E-03 + -2.9350975431E-03 8.8055105982E-04 2.7012306336E-04 + -1.4402375732E-03 1.1212426068E-03 2.8050836318E-03 + -2.6335299494E-03 1.4115934148E-04 3.1619024552E-04 + -9.6804906493E-05 -4.9496380577E-04 1.2596996351E-03 + -4.1619529675E-03 -1.2765367408E-03 1.6324290540E-03 + -2.0321994050E-03 -1.8776140570E-03 1.0826815294E-03 + 3.1471552580E-04 -9.9094079426E-04 3.2786401067E-03 + -1.0167200354E-03 -1.9100413167E-03 -1.5625547214E-03 + -1.4768652096E-03 3.7483536746E-04 1.9848902493E-03 + -9.4256670095E-04 -1.1124176744E-03 1.0488506217E-03 + 1.5326393947E-04 -1.2657723412E-03 -3.4953362842E-03 + -2.7542817096E-04 9.4934465566E-04 1.3528191024E-03 + 1.3988363400E-03 1.7741125096E-04 2.7632916379E-03 + 7.4567659168E-04 3.1283355647E-03 -1.6304459202E-03 + 2.8253893859E-03 2.3000041746E-03 -3.4893888535E-04 + 2.0537351907E-03 -9.2901349319E-04 5.6262115779E-03 + 3.6976653752E-03 1.6882961455E-03 -6.5412426918E-04 + 3.4889458606E-03 1.2101851017E-03 -6.1222815456E-04 + 4.3421398370E-04 -2.6963947586E-03 6.1370277973E-04 + 4.9894020953E-04 2.4443041973E-03 -8.3037539253E-04 + -3.0600586131E-03 4.4687590513E-04 1.5877639662E-03 + 1.8768587909E-03 -3.0153643085E-03 1.2952952667E-03 + 1.4473764456E-03 -2.5181623533E-04 9.6823726203E-04 + -3.4965714401E-04 4.6348379429E-04 2.3700326252E-04 +:F: + -4.6095508116E-02 9.6625413997E-02 6.4348651475E-02 + -2.1654783627E-01 -7.2650727588E-02 -2.5059061550E-02 + -1.4529588849E-01 -1.0241312698E-01 -6.3685115692E-02 + 3.1508150837E-01 -1.0700478561E-03 2.1881646269E-02 + -1.5146807094E-01 -1.1533118695E-01 1.0662337361E-01 + 4.4296981839E-02 6.2104592906E-02 1.7180647735E-02 + -5.7634777064E-02 6.3190360418E-02 -4.5032809155E-02 + -7.4384323582E-03 1.9031290419E-01 -3.1892218781E-02 + -8.2669861706E-02 -3.4920192027E-02 1.6029383609E-01 + 2.2469586438E-02 1.1175566214E-01 -3.9890000259E-03 + 1.9457938236E-02 2.1057447850E-01 5.9902041028E-02 + 3.6797516342E-02 -1.1405316303E-02 3.8601846604E-02 + 1.1162678227E-01 9.2513661407E-02 1.3415378587E-02 + 2.4020292274E-02 1.0347051727E-01 9.7418764157E-03 + -7.9844676148E-02 -1.7792010260E-01 2.7301107923E-02 + 2.7050884748E-01 5.3770642662E-01 4.0926626523E-01 + -2.3994340404E-02 2.3305520362E-04 1.1391578753E-01 + 5.5404381709E-02 -3.7816008667E-02 1.8317784518E-01 + -1.5457420654E-01 -7.9293645494E-02 5.5801566343E-02 + 1.0428819583E-01 -5.2766131492E-02 2.4379057525E-02 + 1.3082580862E-01 4.2699895947E-01 1.5427727152E-02 + -3.4146830590E-03 1.4760988136E-01 2.4046748413E-01 + -4.4167358716E-02 2.9830961631E-01 1.8338120755E-02 + 1.3145977391E-01 3.6046161498E-02 -9.6419186332E-02 + -1.5290027935E-01 -1.1922496657E-01 -1.8029642550E-01 + -1.2889246709E-01 2.2097767295E-01 -2.6143277899E-01 + 3.8072694441E-02 -6.6259034039E-03 4.9138712097E-02 + -7.0826220044E-01 2.5008824877E-02 -2.1280673290E-01 + -2.5775926473E-01 1.8309266696E-01 -6.3000741822E-02 + 1.7323827815E-01 2.6138352126E-02 -2.3518015527E-01 + -3.5708235072E-01 5.6001744801E-02 -9.4829518286E-02 + 3.7822244241E-02 -8.1467804944E-02 1.5525841959E-01 + 9.4699431944E-02 -1.1141087351E-03 -1.7067558664E-01 + 2.9759347940E-01 2.2972511115E-01 1.1316733048E-01 + 1.7989924669E-01 -1.6179270330E-01 4.3861482991E-02 + 1.0067409469E-01 1.1259106993E-01 2.6295337584E-02 + 1.0245475238E-02 -1.7314770657E-01 5.7256072882E-02 + -9.5425984794E-03 -5.7524208345E-02 1.0559703883E-01 + 3.4729124937E-01 7.8580145912E-02 4.5520460911E-02 + -1.3449708264E-01 -6.0219614781E-02 -1.0198416800E-01 + 7.5962336717E-02 -4.6259557153E-04 1.2156451731E-01 + 2.0673828821E-01 -2.0645343523E-01 2.6237354634E-01 + -4.8857884475E-02 9.8956417363E-02 1.6551653728E-02 + 6.6564531082E-02 7.8064060512E-02 1.1410518572E-01 + -1.1418347392E-01 2.0434915414E-01 -1.4968481687E-02 + -6.2921180692E-02 -1.3330473548E-01 -2.1663200792E-03 + 1.0648599205E-01 -7.3019963217E-02 1.9623741027E-02 + 4.3661284934E-02 -8.1205152042E-02 -5.2370242779E-02 + -1.7239745416E-01 9.1839598422E-02 2.0214515522E-01 + 6.3312482028E-04 -1.5874635243E-01 2.3104911486E-01 + -2.8007297414E-01 -4.2520558046E-02 -1.2943659823E-01 + -1.5450282543E-01 -1.2318510580E-02 1.0952812348E-01 + -2.1071642095E-01 -6.1619364816E-02 -5.0238524408E-02 + -1.3250121159E-01 1.0712908957E-01 6.8562757553E-02 + -3.0635374100E-02 9.1306726991E-02 -1.5100960763E-01 + -9.3731659783E-02 -3.1154258533E-01 -2.0580538826E-01 + -2.2455574217E-01 -8.2843248711E-02 1.3568233086E-01 + -2.7836578709E-01 -7.1014679831E-01 -4.4078558981E-01 + 4.2474668659E-02 7.9268256494E-02 -7.1737497420E-02 + -1.8009264775E-01 -2.1249936223E-02 -1.8390999793E-02 + 1.3263159304E-01 -3.9340557610E-01 2.5694658360E-02 + 1.5646438785E-01 1.3000538785E-01 -1.6757249727E-01 + -1.0140245777E-01 1.0715038529E-01 1.9646722382E-02 + 1.1674279604E-01 8.9201614586E-02 5.6177737128E-02 + -2.7806533218E-01 -4.1410310462E-01 -4.1274962831E-01 + 1.0784207328E-01 2.3623273028E-01 -2.5593066671E-01 + 1.4265829224E-01 2.1057538541E-03 -1.6691530308E-01 + 3.2226371156E-02 -9.6522762442E-02 -3.2883269592E-01 + -1.6981284159E-01 -1.2136639357E-01 -3.5398275768E-02 + -1.1918250910E-02 -6.6618357905E-02 7.8696790981E-02 + 6.2041023425E-01 -2.8437695400E-01 1.2410141449E-01 + 3.9324425641E-01 1.2681454831E-01 -1.6032202125E-01 + 2.0315817966E-01 -2.2652100133E-02 -2.0433286442E-01 + 1.1367751271E-01 -2.1709808536E-01 3.0998231801E-01 + -9.2632989692E-02 9.9244235056E-02 9.8423929027E-02 + 1.4988252044E-01 1.5755004767E-01 3.1945912538E-01 + 2.9507831398E-01 2.9738655036E-02 -4.0944699400E-02 + -3.0790497382E-01 -4.4061733549E-01 -2.3105119051E-01 + -1.3076107368E-01 8.9377106261E-02 9.7069162941E-02 + 6.8781260472E-02 1.1059354072E-01 1.7677537215E-01 + 2.1702261368E-01 6.0402819776E-02 -3.6129880204E-02 +:STRIO: + -2.3234879709E+02 8.6945523338E+00 3.2988071776E+01 + 8.6945523338E+00 -1.7545033568E+02 3.1662653877E+01 + 3.2988071776E+01 3.1662653877E+01 -2.3497713800E+02 +:STRESS: + -2.1662148847E+02 -8.6555975479E+00 -9.6200650882E+00 + -8.6555975479E+00 -2.5133021983E+02 -2.1337452837E+01 + -9.6200650882E+00 -2.1337452837E+01 -2.7386214747E+02 +:PRESIO: 2.1425875692E+02 +:PRES: 2.4727128526E+02 +:PRESIG: 2.1693699138E+02 +:MIND: +H - H: 8.4503770674E-01 +O - O: 2.1019858466E+00 +H - O: 1.0137683133E+00 +:MDSTEP: 85 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49977.6856609056 +:TEN: -2.4700219780E+01 +:KEN: 2.3447394499E-01 +:KENIG: 2.3740486930E-01 +:FEN: -2.4934693725E+01 +:UEN: -2.4699074852E+01 +:TSEN: -2.3561887210E-01 +:TENX: -2.4693999562E+01 +:R: + 1.0761108063E+01 1.9829398292E+00 1.8223347125E+00 + 4.1872221049E+00 3.1437921215E+00 1.0730049462E+01 + 1.1616810658E+01 1.4532375692E+00 7.6365638428E+00 + 8.7232335658E+00 4.8652061813E+00 8.0482712006E+00 + 4.9802499442E+00 7.7121287141E+00 1.0735659123E+01 + 4.8877426903E+00 4.9784304376E+00 1.0558208056E+01 + 9.9107597816E+00 6.0146005256E+00 9.9354346723E+00 + 5.4445241574E+00 9.4293950821E+00 1.0914331974E+01 + 1.1359812390E+01 9.6603292108E+00 8.9249537767E+00 + 8.8032725065E+00 1.1539742323E+00 1.0934343211E+01 + 3.6650856780E+00 1.6755238441E+00 5.8637269875E-01 + 9.4299297277E+00 1.5722311647E+00 1.1619180218E+00 + 4.3228221695E+00 5.1611753359E+00 3.9863364418E+00 + 8.3976735843E+00 5.0873818916E+00 2.7875412405E+00 + 3.4462720618E+00 9.5196682402E+00 1.1088899335E+01 + 1.1684190332E+01 5.4235377024E+00 9.3198892278E-01 + 7.2895388173E-01 1.1354049492E+00 2.5852304363E+00 + 6.1822887591E+00 8.7789302565E+00 4.5843793857E-01 + 2.3149373126E+00 1.0122300348E+01 6.2633972564E+00 + 7.1188783180E+00 2.2869181267E+00 3.8377025234E+00 + 4.6806277193E+00 1.1312681337E+00 5.6012949610E+00 + 3.5313222444E+00 3.7956848275E+00 4.8171520204E+00 + 3.9629453151E+00 6.2711415280E+00 4.0833504974E+00 + 8.9365795007E+00 5.3076158500E+00 7.2890676267E+00 + 1.0989660874E+01 9.4705898824E+00 6.9377561313E+00 + 3.4412577887E+00 8.2608152080E+00 6.9560532598E+00 + 5.3670668439E+00 9.5144436450E+00 5.8970293059E+00 + 3.1406686795E+00 9.1146293321E+00 3.7144132409E+00 + 1.1786853999E+01 9.8894878231E+00 5.8521149002E-01 + 4.5351710548E-01 9.5672593134E+00 7.2541790666E+00 + 2.2763314878E+00 4.0201399402E+00 7.8231151640E+00 + 2.5353618017E+00 2.9256864679E+00 8.8778159139E+00 + 8.5867373697E+00 2.2386197862E+00 9.5004773235E+00 + 7.7492555638E+00 5.0505487430E+00 1.0434518982E+01 + 9.2082862383E-01 9.1088324276E+00 8.3273698527E+00 + 9.8443302944E+00 6.5045074884E+00 7.5680060406E+00 + 9.8161526416E-01 1.0672749010E+01 1.6994954203E+00 + 8.0758672966E+00 1.3662834416E+00 1.3494224560E+00 + 5.4584303799E+00 1.1931817803E-01 1.2309195876E-01 + 9.4290079779E+00 1.1450147013E+00 3.3431547303E+00 + 2.4123372521E+00 1.1480524899E+01 2.4125884687E+00 + 7.8931901005E+00 3.1799355055E+00 1.6322214697E+00 + 8.9548453524E-02 6.0460994290E+00 3.7430183100E+00 + 7.5568284928E+00 7.3525430280E+00 2.0694139171E+00 + 1.1588194815E+01 5.7121152350E+00 6.6050815199E+00 + 9.9040248649E+00 1.4091490225E+00 5.8017474915E+00 + 3.0007919885E+00 9.9497838933E+00 5.8122757689E+00 + 8.8121752064E+00 8.7036775931E+00 1.0325670608E+01 + 4.0088061193E+00 1.0670471861E+00 8.6437399118E+00 + 3.0860055201E+00 2.9645224964E+00 5.4873390654E+00 + 1.0261621402E+01 3.0996911599E+00 7.2172125572E+00 + 1.1517450028E+01 4.3754663496E+00 6.5572939839E+00 + 6.4610521430E+00 7.4538024997E+00 4.9404686480E+00 + 5.7624822727E+00 7.1274951239E+00 6.1442910747E+00 + 3.5753403857E-01 4.8451659392E-01 7.0260327266E-01 + 3.6964190514E+00 1.1723061110E+01 2.2229610576E-01 + 7.9917070078E+00 1.1499355409E+01 1.1474168932E+01 + 1.1263670698E+01 4.6173201908E+00 4.4041253428E-01 + 3.6429216967E+00 3.8976741537E+00 9.8896094004E-01 + 7.1083150403E+00 4.1792744659E+00 2.0728852136E-01 + 2.9320329681E-01 8.3572129781E+00 7.5428368570E-01 + 2.3278663041E+00 7.7226449706E+00 7.6653577579E-01 + 7.8487487837E+00 7.2626361073E+00 2.7841018519E-02 + 1.5465184012E-02 1.1529749001E+01 5.3907096688E+00 + 4.4313203088E+00 1.1880048121E+01 4.6933069567E+00 + 7.2852943793E+00 1.7393331515E-01 5.1566444036E+00 + 1.1610369114E+01 3.7809095605E+00 4.6963603402E+00 + 3.8014452843E+00 3.5595880138E+00 3.0334676045E+00 + 8.2063256362E+00 4.7526544608E+00 5.2110178129E+00 + 6.0140373650E-01 8.1261015212E+00 5.0482942453E+00 + 4.1254545850E+00 9.1382392620E+00 4.0187433663E+00 + 7.8435204433E+00 8.3508517963E+00 4.4135063085E+00 + 1.5305460697E-01 1.1731159989E+01 1.0248500986E+01 + 5.2275472024E+00 7.2766391540E-01 7.4444707048E+00 + 9.3703128330E+00 3.2848818405E-01 7.7205747238E+00 + 1.1853396441E+01 3.3385109059E+00 8.5145471781E+00 + 3.9187045641E+00 4.6277672635E+00 7.9670191572E+00 + 7.2072736160E+00 4.1547463797E+00 9.1275442326E+00 + 6.4773133820E-01 6.5972708564E+00 8.5086625588E+00 + 4.5652587423E+00 7.7621388672E+00 8.4426983284E+00 + 7.8007083988E+00 8.1405778897E+00 8.3546365954E+00 +:V: + -6.0709669156E-03 -5.0666268867E-04 1.0344329109E-02 + 1.1657835998E-03 1.5743017977E-03 -1.2032465012E-02 + 8.9564879731E-03 7.9904823669E-03 -1.2545632132E-02 + -1.0134065711E-02 3.5507191374E-03 -5.0820174202E-03 + -5.9440118639E-04 7.6731691035E-03 7.3593588752E-04 + -8.7783399723E-03 -4.3350938388E-03 -1.2219273585E-03 + 7.5069761626E-03 -7.5230022547E-03 -9.4121211499E-03 + 6.9170503801E-03 2.2582184029E-03 -5.2684429899E-03 + 1.0849161337E-02 1.4607208737E-03 -7.6818956031E-03 + -5.1996053695E-03 6.6571756141E-03 -1.0898493618E-02 + 2.3775560497E-04 6.1561049507E-03 -4.7842903545E-03 + 7.8539154910E-03 2.3721963155E-03 -1.0724523656E-02 + 1.2262986163E-02 3.0017139983E-03 -1.5519631216E-03 + 1.3895695592E-02 -3.9007961413E-03 8.9706484299E-04 + -1.3323532190E-02 1.1806452250E-02 -1.2501020202E-02 + 3.4782613994E-03 2.9021334565E-03 2.4194204848E-03 + -1.1360519076E-02 1.3162888650E-02 1.2289428256E-03 + -6.9817989417E-03 -5.2979171478E-04 -3.1364314110E-03 + 1.2033512090E-03 -8.6306882314E-03 -2.6520896337E-03 + 9.1726327522E-03 8.9805987550E-04 -9.4329029269E-03 + -6.0503033682E-04 1.9043191083E-02 8.1295957953E-03 + 7.1542481702E-03 -2.8623081276E-03 -1.9428398513E-03 + 1.4728254506E-03 1.1555483397E-02 -5.1445708154E-03 + 6.6936150908E-03 3.6503351674E-03 8.4159569421E-03 + -5.3782980958E-03 -3.5817841224E-03 -4.9929722674E-03 + -4.6931862631E-03 7.0903857217E-04 6.8017227365E-03 + -8.1080912139E-03 1.0849050103E-03 -3.7673647555E-03 + 1.2458031086E-03 -3.1513450701E-03 1.0912533957E-02 + -1.4625253898E-02 -5.8271934598E-04 9.5374735563E-05 + 1.5934066141E-02 -8.0453537585E-03 -1.5829643349E-02 + 1.1682114767E-03 6.5740590648E-03 -1.6496731534E-02 + 4.3707975573E-04 -6.7022481601E-03 -3.9236306034E-04 + 5.2723757158E-03 -6.8446324874E-03 -2.9037281336E-03 + -1.0003428915E-02 -4.8932385125E-03 -4.0122676273E-04 + -7.5871850343E-03 5.9279637261E-03 -1.0040854583E-02 + 6.9129482687E-03 -8.1841206301E-05 -1.2310264498E-02 + 3.4435608803E-03 -7.6243882265E-03 2.9331990319E-04 + 1.1372553823E-02 7.6680513891E-03 -4.9473138486E-03 + -8.4695385897E-03 4.7253902275E-03 -6.3566061737E-03 + -6.8740132113E-03 -3.8989992681E-03 1.4155361312E-03 + -1.8357306658E-03 -1.3594090167E-02 -2.3369075008E-03 + 7.3012048477E-04 3.7301108329E-03 -4.7112802810E-04 + -2.4880196787E-03 1.9547285742E-04 1.6234079734E-03 + 9.7266817648E-03 -2.0500901512E-03 -1.2348554755E-02 + 7.7431854672E-03 3.7975901329E-03 7.7681363227E-03 + -2.1678721950E-03 9.8232992230E-03 -7.8909424019E-03 + -1.6339565492E-03 -5.4399982516E-03 -5.7135879538E-03 + 4.5080786988E-03 -7.6742579867E-03 1.0925924858E-02 + -5.4760786074E-05 -5.2976633191E-03 1.1816216719E-02 + -1.0521212673E-03 -1.2346940662E-03 -6.2293584472E-03 + 3.5410443611E-03 -1.0489324894E-03 1.9820289255E-04 + -2.7944911486E-03 -1.0990582272E-02 -5.5056703591E-04 + -7.5023367024E-03 -6.2164587063E-03 2.3915126384E-03 + -7.9457004329E-03 -2.4625706657E-04 -1.0682660290E-05 + 1.0048652887E-03 1.8861490887E-03 1.0801652972E-03 + -1.8068533597E-04 -2.1719776966E-03 -5.6232567857E-04 + -1.3487851694E-03 -1.8401142538E-03 -1.2901921657E-03 + -2.9814658348E-03 7.8207376825E-04 2.0867658919E-04 + -1.4367401976E-03 1.1340997846E-03 2.7992012044E-03 + -2.6641887556E-03 1.3841044906E-04 3.1456407360E-04 + -7.7298259868E-05 -5.5105323796E-04 1.2659926392E-03 + -4.1482949813E-03 -1.2608593035E-03 1.6117582469E-03 + -2.0508787755E-03 -1.8667476877E-03 1.0859002157E-03 + 3.3200529321E-04 -9.8034202438E-04 3.2927869543E-03 + -1.0577803539E-03 -1.9697001844E-03 -1.6215176743E-03 + -1.4644289490E-03 4.1018112064E-04 1.9523665838E-03 + -9.2394915543E-04 -1.1144456454E-03 1.0265688171E-03 + 1.5757317815E-04 -1.2803563111E-03 -3.5478745251E-03 + -2.9954571002E-04 9.3416683600E-04 1.3511413993E-03 + 1.4002331762E-03 1.6806174297E-04 2.7796164705E-03 + 8.3625894058E-04 3.0941970655E-03 -1.6190164954E-03 + 2.8837369216E-03 2.3204922890E-03 -3.7244426444E-04 + 2.0861136838E-03 -9.3442576689E-04 5.6084766969E-03 + 3.7197669704E-03 1.6611850477E-03 -6.1106671774E-04 + 3.4830749058E-03 1.2274685796E-03 -5.9976194030E-04 + 4.5692882737E-04 -2.6785673017E-03 6.6171950552E-04 + 5.4170403069E-04 2.4531382168E-03 -8.3677037574E-04 + -3.1090739780E-03 3.8357056925E-04 1.5573316421E-03 + 1.8621766294E-03 -3.0086047867E-03 1.3123569871E-03 + 1.4602348448E-03 -2.3647529441E-04 9.9546192305E-04 + -3.1876560017E-04 4.7290833504E-04 2.3303150157E-04 +:F: + -4.8550042266E-02 9.2288973218E-02 6.0795471365E-02 + -2.2300892398E-01 -7.9296718081E-02 -1.7048857283E-02 + -1.4984912188E-01 -1.0266382224E-01 -7.9230940144E-02 + 2.9301211416E-01 -1.2711876376E-03 8.3620256810E-03 + -1.6380437308E-01 -1.1941044667E-01 1.0117184265E-01 + 4.4143870780E-02 7.5979714680E-02 1.8775265007E-02 + -5.9210445494E-02 5.7394312813E-02 -4.8162807324E-02 + -2.4006791587E-02 1.9781401289E-01 -3.3137173391E-02 + -9.6369533942E-02 -2.1657437286E-02 1.6392654400E-01 + 1.0440388296E-02 7.0526043652E-02 1.2037017087E-02 + 2.4425472359E-02 2.0174686932E-01 5.5600408380E-02 + 3.1346916153E-02 -1.1679343574E-02 4.3173204452E-02 + 1.1247861861E-01 9.1703445312E-02 1.5178580709E-02 + 2.1271821856E-02 1.1040914778E-01 9.4285271858E-03 + -5.0495568447E-02 -1.9011922531E-01 2.6832440710E-02 + 2.7983354705E-01 5.2856680283E-01 4.0338935883E-01 + -2.2634317377E-02 -1.0733013788E-02 1.0981340191E-01 + 5.7816116967E-02 -4.3407160972E-02 1.9350783648E-01 + -1.3509778932E-01 -8.4526338250E-02 5.3929550582E-02 + 1.1268367614E-01 -5.7551936015E-02 2.3168614165E-02 + 1.1607644410E-01 3.8133854975E-01 -2.5803296247E-02 + 1.2407493468E-02 1.4503749745E-01 2.3885741888E-01 + -4.7235160425E-02 2.8971073971E-01 1.1003472028E-02 + 1.4787760956E-01 2.7622318767E-02 -9.5741093349E-02 + -1.3806973438E-01 -1.1795736683E-01 -1.6892824275E-01 + -1.4703939649E-01 2.2808074162E-01 -2.7112674214E-01 + 4.7014180837E-02 -9.4883766146E-03 5.7109302104E-02 + -7.1518808522E-01 1.8787238760E-02 -1.9244937369E-01 + -2.5609765682E-01 1.9006195047E-01 -5.3028860433E-02 + 1.6331950117E-01 9.6767211786E-03 -2.4276722171E-01 + -3.6587693431E-01 4.1335349637E-02 -8.8141742021E-02 + 3.2993354749E-02 -5.5008707905E-02 1.4035182024E-01 + 8.6478657112E-02 1.4157848030E-02 -1.9040731656E-01 + 3.0128135748E-01 2.3926811051E-01 1.2011787622E-01 + 1.9324210848E-01 -1.7066989736E-01 4.1453179367E-02 + 9.8535250705E-02 1.2234599803E-01 3.1485961342E-02 + -5.3203133216E-03 -1.6442571944E-01 2.7360788215E-02 + -7.0737199422E-03 -5.8927141584E-02 1.1044961486E-01 + 3.6715307291E-01 8.7548596762E-02 3.7570542628E-02 + -1.3402731842E-01 -5.7717310643E-02 -1.0989899604E-01 + 7.6711983277E-02 7.0084909274E-03 1.3499942250E-01 + 2.1555516208E-01 -2.1115832026E-01 2.6084284279E-01 + -3.9996758667E-02 9.5129075471E-02 1.3126739519E-02 + 6.1479192649E-02 8.4211947189E-02 1.6355422015E-01 + -1.0671604886E-01 1.8457325365E-01 -2.0301637013E-02 + -6.6774125148E-02 -1.3207606067E-01 1.4950610165E-02 + 8.6648770698E-02 -7.2407085097E-02 3.9537154056E-02 + 4.3768353944E-02 -6.8288328447E-02 -6.7907351457E-02 + -1.4812902320E-01 7.8679717704E-02 1.9850593002E-01 + -9.9609248125E-03 -1.5350481000E-01 2.2447864290E-01 + -2.9253113612E-01 -3.9368410322E-02 -1.3170314583E-01 + -1.5706142900E-01 5.9874964947E-03 1.0403856519E-01 + -1.8090476671E-01 -4.0647443061E-02 -7.3433434146E-02 + -1.3569806418E-01 1.1352375010E-01 6.2316106989E-02 + -2.7269126821E-02 7.0337497037E-02 -1.3162253348E-01 + -1.0517673210E-01 -3.0369477917E-01 -1.9465553534E-01 + -2.1417994184E-01 -5.3407791777E-02 1.3402190270E-01 + -2.9521409032E-01 -7.0144368522E-01 -4.3240492040E-01 + 4.5963997608E-02 7.1418979337E-02 -8.7416274580E-02 + -1.8032276298E-01 -2.1322707834E-02 -1.3120020458E-02 + 1.4486980756E-01 -3.8349745261E-01 2.8732014794E-02 + 1.4914562190E-01 1.2561269113E-01 -1.6808342976E-01 + -1.0655876979E-01 9.7016583275E-02 -3.7277359376E-03 + 1.1833206831E-01 8.7087886258E-02 5.4027405717E-02 + -2.7287602121E-01 -3.7462422151E-01 -3.7561891614E-01 + 1.0755085673E-01 2.5163573306E-01 -2.5632734336E-01 + 1.4530913670E-01 -4.3782988688E-04 -1.7557507835E-01 + 2.4328493586E-02 -7.4567370400E-02 -3.1645669229E-01 + -1.6254075568E-01 -1.1831590174E-01 -2.5022544628E-02 + -6.4301343504E-03 -6.9949620085E-02 7.6209684609E-02 + 6.3571850237E-01 -2.8172356422E-01 8.1279646379E-02 + 3.5211868987E-01 9.9352785841E-02 -1.6140699254E-01 + 1.9725280670E-01 -2.8354773196E-02 -1.9853493599E-01 + 9.7226140010E-02 -2.1082731924E-01 3.1452878140E-01 + -8.4951838459E-02 1.1139614520E-01 9.3883489710E-02 + 1.5838856163E-01 1.6696693632E-01 3.4046259439E-01 + 2.9394451173E-01 2.8286832656E-02 -2.6591354737E-02 + -2.9957757389E-01 -4.6357204489E-01 -2.4094059161E-01 + -1.2715394891E-01 8.7852933285E-02 1.0813245717E-01 + 7.3056320786E-02 1.1242303584E-01 1.8052492903E-01 + 2.2777864869E-01 5.9797915900E-02 -2.6280074118E-02 +:STRIO: + -2.3396415818E+02 7.6937856908E+00 3.3515582461E+01 + 7.6937856908E+00 -1.7737057703E+02 3.0715445065E+01 + 3.3515582461E+01 3.0715445065E+01 -2.3529948907E+02 +:STRESS: + -2.1806937685E+02 -9.4670012058E+00 -1.0813245927E+01 + -9.4670012058E+00 -2.4941259239E+02 -2.0413840650E+01 + -1.0813245927E+01 -2.0413840650E+01 -2.7719168597E+02 +:PRESIO: 2.1554474143E+02 +:PRES: 2.4822455174E+02 +:PRESIG: 2.1823905070E+02 +:MIND: +H - H: 8.3884990317E-01 +O - O: 2.0783261214E+00 +H - O: 1.0310080182E+00 +:MDSTEP: 86 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50285.9764774241 +:TEN: -2.4699240257E+01 +:KEN: 2.3592031376E-01 +:KENIG: 2.3886931768E-01 +:FEN: -2.4935160571E+01 +:UEN: -2.4699541699E+01 +:TSEN: -2.3561887210E-01 +:TENX: -2.4694283604E+01 +:R: + 1.0735864220E+01 1.9810572998E+00 1.8652966910E+00 + 4.1915288166E+00 3.1501243959E+00 1.0680201247E+01 + 1.1653537367E+01 1.4860753119E+00 7.5844466346E+00 + 8.6819654785E+00 4.8799014670E+00 8.0272535916E+00 + 4.9774081512E+00 7.7436139563E+00 1.0738941021E+01 + 4.8515073937E+00 4.9606621109E+00 1.0553193573E+01 + 9.9416971843E+00 5.9835925555E+00 9.8963609828E+00 + 5.4731014934E+00 9.4392034254E+00 1.0892446063E+01 + 1.1404498318E+01 9.6663254737E+00 8.8935360243E+00 + 8.7817729783E+00 1.1816958432E+00 1.0889256782E+01 + 3.6661267216E+00 1.7014766894E+00 5.6669748399E-01 + 9.4625140664E+00 1.5820237156E+00 1.1176242152E+00 + 4.3738467469E+00 5.1738144110E+00 3.9799474007E+00 + 8.4552444938E+00 5.0714914816E+00 2.7912765965E+00 + 3.3910016099E+00 9.5680986796E+00 1.1037213666E+01 + 1.1699239962E+01 5.4367813821E+00 9.4294305009E-01 + 6.8187419446E-01 1.1898679029E+00 2.5905732556E+00 + 6.1535220883E+00 8.7766361452E+00 4.4590504151E-01 + 2.3196041531E+00 1.0086376772E+01 6.2525444230E+00 + 7.1571108176E+00 2.2905017015E+00 3.7987088348E+00 + 4.6783933622E+00 1.2109852344E+00 5.6348874619E+00 + 3.5609662194E+00 3.7841738502E+00 4.8096655632E+00 + 3.9689321517E+00 6.3196499050E+00 4.0620800959E+00 + 8.9646319925E+00 5.3227907483E+00 7.3236827395E+00 + 1.0967075981E+01 9.4554884930E+00 6.9166944745E+00 + 3.4214880469E+00 8.2642811501E+00 6.9835780127E+00 + 5.3336127308E+00 9.5189125376E+00 5.8815671789E+00 + 3.1441610634E+00 9.1016280296E+00 3.7591378713E+00 + 1.1725716507E+01 9.8875180272E+00 5.8548286778E-01 + 5.1985649685E-01 9.5339779981E+00 7.1880870164E+00 + 2.2803157179E+00 4.0474495464E+00 7.7546215922E+00 + 2.5372478921E+00 2.8978143961E+00 8.8765183976E+00 + 8.6087637152E+00 2.2103193011E+00 9.4880141243E+00 + 7.7085474961E+00 5.0308500311E+00 1.0433137679E+01 + 8.8987116032E-01 9.1329740625E+00 8.2859020990E+00 + 9.8731758719E+00 6.5044534716E+00 7.5171208382E+00 + 9.9585754242E-01 1.0640805055E+01 1.7007733051E+00 + 8.1229276550E+00 1.3978882766E+00 1.3292000676E+00 + 5.4242251890E+00 1.3908276088E-01 9.6866158492E-02 + 9.4002409631E+00 1.1287404075E+00 3.3487585641E+00 + 2.4049167737E+00 1.1424268313E+01 2.4032290294E+00 + 7.8967141575E+00 3.1948848633E+00 1.6308783532E+00 + 7.9156171959E-02 6.0471300085E+00 3.7497689799E+00 + 7.5972353041E+00 7.3442526625E+00 2.0186776067E+00 + 1.1619999438E+01 5.7282650076E+00 6.6371905603E+00 + 9.8948955121E+00 1.4495052742E+00 5.7691176391E+00 + 2.9942298848E+00 9.9270964245E+00 5.7887163277E+00 + 8.8309383250E+00 8.6717509660E+00 1.0370740547E+01 + 4.0082346592E+00 1.0453005760E+00 8.6931153142E+00 + 3.0816270670E+00 2.9590541761E+00 5.4620750458E+00 + 1.0275598718E+01 3.0952574595E+00 7.2177264754E+00 + 1.1505516631E+01 4.3299846388E+00 6.5552570595E+00 + 6.4295750662E+00 7.4279747856E+00 4.9501974236E+00 + 5.7292751071E+00 7.1267399715E+00 6.1443918973E+00 + 3.6168570047E-01 4.9234493997E-01 7.0703606371E-01 + 3.6956402849E+00 1.1713981198E+01 2.1991131670E-01 + 7.9860609395E+00 1.1491722585E+01 1.1468867435E+01 + 1.1251242385E+01 4.6203520675E+00 4.4114965643E-01 + 3.6369877612E+00 3.9023896995E+00 1.0005226535E+00 + 7.0972337634E+00 4.1798411699E+00 2.0858681887E-01 + 2.9292576741E-01 8.3548195197E+00 7.5953269604E-01 + 2.3107380878E+00 7.7174624337E+00 7.7315841897E-01 + 7.8402279241E+00 7.2549371093E+00 3.2335023227E-02 + 1.6874195867E-02 1.1525716380E+01 5.4043560302E+00 + 4.4268616602E+00 1.1871784757E+01 4.6864846064E+00 + 7.2792638711E+00 1.7570499551E-01 5.1646511431E+00 + 1.1606586992E+01 3.7762961711E+00 4.7005583896E+00 + 3.8021046888E+00 3.5542661149E+00 3.0186884118E+00 + 8.2050380378E+00 4.7564867884E+00 5.2166035471E+00 + 6.0719813444E-01 8.1267767192E+00 5.0598228308E+00 + 4.1291025580E+00 9.1509651813E+00 4.0120652435E+00 + 7.8555608796E+00 8.3604866129E+00 4.4119172779E+00 + 1.6174789575E-01 1.1727283614E+01 1.0271659171E+01 + 5.2429737101E+00 7.3447863721E-01 7.4420333455E+00 + 9.3847061719E+00 3.3360194465E-01 7.7181195104E+00 + 1.1855334312E+01 3.3274718667E+00 8.5173861314E+00 + 3.9210330818E+00 4.6379303468E+00 7.9635475448E+00 + 7.1943157890E+00 4.1561983454E+00 9.1339202287E+00 + 6.5540258385E-01 6.5848424423E+00 8.5141267597E+00 + 4.5713248078E+00 7.7611929155E+00 8.4468719498E+00 + 7.7994556052E+00 8.1425530206E+00 8.3555935319E+00 +:V: + -6.1415019147E-03 -4.0596729399E-04 1.0432567395E-02 + 9.1411889802E-04 1.4843356683E-03 -1.2072984034E-02 + 8.8047016180E-03 7.8925604076E-03 -1.2670396790E-02 + -9.8385054689E-03 3.5572131699E-03 -5.0919201627E-03 + -7.8724978060E-04 7.5525867570E-03 8.4791846070E-04 + -8.7474620090E-03 -4.2511942982E-03 -1.2024419403E-03 + 7.4564892123E-03 -7.4769516087E-03 -9.4876687538E-03 + 6.8967533036E-03 2.4898369173E-03 -5.3178912773E-03 + 1.0755725728E-02 1.4465660024E-03 -7.5119739977E-03 + -5.2050372585E-03 6.7272744087E-03 -1.0897166552E-02 + 2.6850802858E-04 6.3907683705E-03 -4.7342738338E-03 + 7.9035890190E-03 2.3638600422E-03 -1.0696038409E-02 + 1.2414257850E-02 3.1114423981E-03 -1.5372186590E-03 + 1.3947650798E-02 -3.7814039376E-03 9.0906464125E-04 + -1.3394054441E-02 1.1612015765E-02 -1.2497657850E-02 + 3.8056440900E-03 3.4979851815E-03 2.8753474621E-03 + -1.1410248543E-02 1.3174351137E-02 1.3526063221E-03 + -6.9303867391E-03 -5.8259839078E-04 -2.9190421276E-03 + 1.0655641635E-03 -8.7457403657E-03 -2.5979589128E-03 + 9.3231742352E-03 8.3230151560E-04 -9.4270322390E-03 + -4.8307431088E-04 1.9482315408E-02 8.0955218146E-03 + 7.1918056309E-03 -2.7065695129E-03 -1.6787890327E-03 + 1.4212791603E-03 1.1900501240E-02 -5.1464790774E-03 + 6.8836141780E-03 3.6843527131E-03 8.3274477794E-03 + -5.5350603299E-03 -3.7213765114E-03 -5.1873064862E-03 + -4.8784480052E-03 9.7074692550E-04 6.5053636329E-03 + -8.0670566291E-03 1.0753058460E-03 -3.7060947612E-03 + 4.4009990593E-04 -3.1413223646E-03 1.0730673233E-02 + -1.4941539299E-02 -3.6719154575E-04 4.1627743293E-05 + 1.6144438848E-02 -8.0593057435E-03 -1.6134246301E-02 + 7.5489791928E-04 6.6265464976E-03 -1.6626734766E-02 + 4.7284050683E-04 -6.7635771490E-03 -2.4415939621E-04 + 5.3767140828E-03 -6.8353324228E-03 -3.1357435166E-03 + -9.6844916735E-03 -4.6292835681E-03 -2.6289667201E-04 + -7.3796976445E-03 5.7442911221E-03 -1.0019033642E-02 + 7.0366296871E-03 6.0593774600E-05 -1.2297983419E-02 + 3.4354038013E-03 -7.8219600585E-03 3.0760269183E-04 + 1.1389011152E-02 7.6166706563E-03 -4.8303175689E-03 + -8.0642347057E-03 4.8393173274E-03 -6.3322710945E-03 + -7.0385388041E-03 -3.9708046201E-03 1.2908542539E-03 + -1.7504637279E-03 -1.3611144077E-02 -2.1823395668E-03 + 9.7904676423E-04 3.4980225039E-03 -1.7982027590E-04 + -2.5334062301E-03 3.0070953297E-04 1.6395662179E-03 + 9.8139854570E-03 -1.9565789951E-03 -1.2161606670E-02 + 7.6425692054E-03 4.0012680473E-03 7.7574162492E-03 + -2.2493996006E-03 9.6965923472E-03 -7.8820219977E-03 + -1.5502262494E-03 -5.5318927178E-03 -5.6692896091E-03 + 4.5682763305E-03 -7.7589211328E-03 1.0863887492E-02 + -2.0794797819E-04 -5.2271623696E-03 1.2061539645E-02 + -1.0718416996E-03 -1.4066032280E-03 -5.9937984595E-03 + 3.2125344628E-03 -1.0941083357E-03 4.9537671367E-05 + -2.9777771528E-03 -1.0996174279E-02 -4.3725795220E-04 + -7.7051209730E-03 -6.2629485399E-03 2.3008298601E-03 + -8.1175642700E-03 -1.1508043791E-04 5.6073910377E-05 + 1.0032724259E-03 1.8986487949E-03 1.0652217652E-03 + -1.9660622207E-04 -2.2190093061E-03 -5.9025041422E-04 + -1.3812236406E-03 -1.8494173335E-03 -1.2741167020E-03 + -3.0306387333E-03 6.8491586293E-04 1.4845545676E-04 + -1.4330071394E-03 1.1461101876E-03 2.7916788618E-03 + -2.6952654564E-03 1.3567504374E-04 3.1373039108E-04 + -5.6208971001E-05 -6.0572305585E-04 1.2729026218E-03 + -4.1363357196E-03 -1.2460810972E-03 1.5913631203E-03 + -2.0707437175E-03 -1.8577030362E-03 1.0857926335E-03 + 3.4960878589E-04 -9.7025760317E-04 3.3071876319E-03 + -1.0983768739E-03 -2.0238343868E-03 -1.6754735640E-03 + -1.4521710200E-03 4.4783229372E-04 1.9201026207E-03 + -9.0510345406E-04 -1.1170419155E-03 1.0032146165E-03 + 1.6083518574E-04 -1.2920975424E-03 -3.5991589699E-03 + -3.2266011920E-04 9.1955961086E-04 1.3510986880E-03 + 1.4025374796E-03 1.5803391710E-04 2.7957832011E-03 + 9.2914061121E-04 3.0609950714E-03 -1.6140456631E-03 + 2.9368803316E-03 2.3375222490E-03 -3.9616123271E-04 + 2.1180551557E-03 -9.4095511649E-04 5.5924224285E-03 + 3.7399976476E-03 1.6351490938E-03 -5.6750798555E-04 + 3.4787246093E-03 1.2466082985E-03 -5.8794762495E-04 + 4.8089796224E-04 -2.6598925932E-03 7.1281363625E-04 + 5.8424573527E-04 2.4620406389E-03 -8.4125323235E-04 + -3.1573373531E-03 3.1718009500E-04 1.5256959105E-03 + 1.8482938804E-03 -3.0024915316E-03 1.3313034120E-03 + 1.4739012608E-03 -2.2086439167E-04 1.0233679153E-03 + -2.8641281472E-04 4.8232664720E-04 2.3044469472E-04 +:F: + -5.4180476058E-02 8.8298084314E-02 5.7549079269E-02 + -2.2795467528E-01 -8.6196953238E-02 -1.0360274510E-02 + -1.5266636830E-01 -1.0068082489E-01 -9.5798425660E-02 + 2.6902714194E-01 -3.3605675224E-04 -7.1408228217E-03 + -1.7626276626E-01 -1.2297798813E-01 9.4851669852E-02 + 4.3125805467E-02 8.8958178355E-02 2.0326698023E-02 + -5.8158749849E-02 5.2160651807E-02 -5.1106346861E-02 + -3.7599825790E-02 2.0490772498E-01 -3.5137112324E-02 + -1.0958597388E-01 -8.8671365294E-03 1.6606095190E-01 + -8.4944880452E-04 2.9262136521E-02 3.0627701200E-02 + 2.9274228593E-02 1.9196210776E-01 5.0863675953E-02 + 2.7764427437E-02 -1.1889652367E-02 4.7048109512E-02 + 1.1064053635E-01 9.1939117951E-02 1.6729864474E-02 + 1.9542733084E-02 1.1591443625E-01 8.5506778145E-03 + -2.5387796420E-02 -1.9863220931E-01 2.5371627221E-02 + 2.8833693582E-01 5.1821051174E-01 3.9683639599E-01 + -2.3606690319E-02 -1.7608094829E-02 1.0511783905E-01 + 5.9252771941E-02 -4.8354057065E-02 2.0391280952E-01 + -1.1389592096E-01 -8.7745259291E-02 5.1950158143E-02 + 1.2056958487E-01 -6.2476880576E-02 2.2139402701E-02 + 1.0260757792E-01 3.2758092289E-01 -6.4739174669E-02 + 2.7788192309E-02 1.4195232627E-01 2.3696296774E-01 + -4.9696071287E-02 2.7988379541E-01 4.6376103331E-03 + 1.6457354219E-01 1.9250428996E-02 -9.2471495014E-02 + -1.2025787457E-01 -1.1654202003E-01 -1.5750689632E-01 + -1.6440280507E-01 2.3377395544E-01 -2.8000523282E-01 + 5.5802358118E-02 -1.1560774984E-02 6.5566098163E-02 + -7.1937303837E-01 1.0656598938E-02 -1.7067646539E-01 + -2.5114891469E-01 1.9460972837E-01 -4.2713477880E-02 + 1.5111355721E-01 -4.6817965691E-03 -2.3929088007E-01 + -3.7198829204E-01 2.7503792373E-02 -8.1571347657E-02 + 2.8857846294E-02 -2.9048209085E-02 1.2412965044E-01 + 7.9199404564E-02 2.7663544469E-02 -2.1063128004E-01 + 3.0176396822E-01 2.4729454172E-01 1.2687286628E-01 + 2.0306643791E-01 -1.7723558414E-01 3.4411761901E-02 + 9.5404785587E-02 1.3074877150E-01 3.5841434813E-02 + -2.1893227543E-02 -1.5802287616E-01 -3.0967295394E-03 + -5.7808161652E-03 -6.0624086276E-02 1.1549238722E-01 + 3.8350155232E-01 9.7170539902E-02 2.9129804976E-02 + -1.3254652473E-01 -5.5301113027E-02 -1.1662059572E-01 + 8.1408541217E-02 1.3003873831E-02 1.4796942896E-01 + 2.2353607388E-01 -2.1454583157E-01 2.5790954378E-01 + -3.1352548674E-02 9.0920861388E-02 9.5463593569E-03 + 5.7491098226E-02 8.9333162719E-02 2.1391191767E-01 + -1.0049575831E-01 1.6286624754E-01 -2.7455667567E-02 + -6.9901686793E-02 -1.2913465067E-01 3.0066874582E-02 + 6.7998258091E-02 -7.0565702473E-02 6.0215497829E-02 + 4.6396055456E-02 -5.3586698247E-02 -8.2606809863E-02 + -1.2354341522E-01 6.6038684941E-02 1.9318678487E-01 + -2.1147282621E-02 -1.4703104608E-01 2.1663075456E-01 + -3.0360169191E-01 -3.6929585581E-02 -1.3287936543E-01 + -1.5789681799E-01 2.4737926363E-02 9.9097517528E-02 + -1.5124623173E-01 -1.8869854753E-02 -9.6354695384E-02 + -1.3993584531E-01 1.2019793001E-01 5.6202246556E-02 + -2.4711331200E-02 5.0471580940E-02 -1.1079301836E-01 + -1.1397320188E-01 -2.9556012281E-01 -1.8251628120E-01 + -2.0352144538E-01 -2.3686589644E-02 1.3052278947E-01 + -3.1044614532E-01 -6.9130267977E-01 -4.2274618360E-01 + 4.8878539890E-02 6.4587481927E-02 -1.0087911960E-01 + -1.7953234818E-01 -2.1308659846E-02 -7.8756718234E-03 + 1.5472594864E-01 -3.7106772147E-01 3.1491704912E-02 + 1.4134048525E-01 1.1978096011E-01 -1.6680933354E-01 + -1.1324827517E-01 8.5344717527E-02 -2.9693547386E-02 + 1.2009399022E-01 8.3889224654E-02 5.2254218662E-02 + -2.6839052271E-01 -3.3070875207E-01 -3.3742999602E-01 + 1.0829201009E-01 2.6713315271E-01 -2.5590403708E-01 + 1.4753091237E-01 -3.4221208864E-03 -1.8384251907E-01 + 1.7030892366E-02 -5.3347084498E-02 -3.0233140666E-01 + -1.5453394975E-01 -1.1506872830E-01 -1.5277146036E-02 + -2.2228183482E-03 -7.6364194792E-02 7.0047742469E-02 + 6.4919209894E-01 -2.7728035065E-01 3.6368903856E-02 + 3.1239064770E-01 7.2564179970E-02 -1.6202100281E-01 + 1.9177844353E-01 -3.6244319370E-02 -1.9258532161E-01 + 7.8704010216E-02 -2.0504413090E-01 3.1753209556E-01 + -7.8715577279E-02 1.2237883164E-01 9.0300591652E-02 + 1.6611235386E-01 1.7501436705E-01 3.6043974914E-01 + 2.8990867490E-01 2.5147831536E-02 -1.2024702369E-02 + -2.8951063956E-01 -4.8369526000E-01 -2.5082732833E-01 + -1.2328235710E-01 8.6729049836E-02 1.2042330597E-01 + 7.6715143377E-02 1.1461312389E-01 1.8365677419E-01 + 2.3770858046E-01 5.9090573092E-02 -1.7036333031E-02 +:STRIO: + -2.3581216196E+02 6.6918350133E+00 3.3919972375E+01 + 6.6918350133E+00 -1.7916532539E+02 2.9799653991E+01 + 3.3919972375E+01 2.9799653991E+01 -2.3564554495E+02 +:STRESS: + -2.1967813141E+02 -1.0148232077E+01 -1.2015229118E+01 + -1.0148232077E+01 -2.4709254481E+02 -1.9531689276E+01 + -1.2015229118E+01 -1.9531689276E+01 -2.8007583007E+02 +:PRESIO: 2.1687434410E+02 +:PRES: 2.4894883543E+02 +:PRESIG: 2.1958527340E+02 +:MIND: +H - H: 8.3404233044E-01 +O - O: 2.0546159393E+00 +H - O: 1.0180943758E+00 +:MDSTEP: 87 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50401.3822942788 +:TEN: -2.4699138714E+01 +:KEN: 2.3646174854E-01 +:KENIG: 2.3941752040E-01 +:FEN: -2.4935600462E+01 +:UEN: -2.4699981590E+01 +:TSEN: -2.3561887210E-01 +:TENX: -2.4694389822E+01 +:R: + 1.0710328438E+01 1.9795831801E+00 1.9085940452E+00 + 4.1947802910E+00 3.1560650165E+00 1.0630226714E+01 + 1.1689610349E+01 1.5184954264E+00 7.5318015220E+00 + 8.6418861003E+00 4.8946181968E+00 8.0061698062E+00 + 4.9737407468E+00 7.7745755759E+00 1.0742669946E+01 + 4.8154162718E+00 4.9432803954E+00 1.0548265936E+01 + 9.9724120824E+00 5.9527790360E+00 9.8569880211E+00 + 5.5015484080E+00 9.4499817376E+00 1.0870362188E+01 + 1.1448743684E+01 9.6722898158E+00 8.8628427124E+00 + 8.7602358288E+00 1.2095971849E+00 1.0844242444E+01 + 3.6673057761E+00 1.7283644724E+00 5.4722842234E-01 + 9.4952787726E+00 1.5917762088E+00 1.0734802384E+00 + 4.4254666632E+00 5.1869015963E+00 3.9736262957E+00 + 8.5129965920E+00 5.0561162052E+00 2.7950576366E+00 + 3.3355263408E+00 9.6156795760E+00 1.0985565267E+01 + 1.1715656442E+01 5.4524600046E+00 9.5576308536E-01 + 6.3461081275E-01 1.2443341030E+00 2.5964141569E+00 + 6.1249864179E+00 8.7741131730E+00 4.3430249649E-01 + 2.3237476898E+00 1.0049988165E+01 6.2419166185E+00 + 7.1959648833E+00 2.2937998242E+00 3.7597572316E+00 + 4.6766335282E+00 1.2923532687E+00 5.6682309590E+00 + 3.5907860687E+00 3.7733061674E+00 4.8032713316E+00 + 3.9746968416E+00 6.3695381409E+00 4.0407979948E+00 + 8.9934951134E+00 5.3380790902E+00 7.3579212522E+00 + 1.0943895475E+01 9.4398205193E+00 6.8948660565E+00 + 3.4009214406E+00 8.2688416103E+00 7.0098413931E+00 + 5.3003662039E+00 9.5233345691E+00 5.8663862965E+00 + 3.1443075464E+00 9.0886560160E+00 3.8031373946E+00 + 1.1663313248E+01 9.8864517825E+00 5.8555567964E-01 + 5.8700376023E-01 9.5006227599E+00 7.1207766866E+00 + 2.2825731912E+00 4.0749300467E+00 7.6856407542E+00 + 2.5392713769E+00 2.8697633543E+00 8.8757971370E+00 + 8.6311935186E+00 2.1821033803E+00 9.4745501348E+00 + 7.6691815266E+00 5.0122725550E+00 1.0432345280E+01 + 8.5981125674E-01 9.1563278044E+00 8.2445297307E+00 + 9.9025110814E+00 6.5050084943E+00 7.4663229359E+00 + 1.0100201264E+00 1.0608074895E+01 1.7020387639E+00 + 8.1700347690E+00 1.4292601667E+00 1.3094840637E+00 + 5.3917530724E+00 1.5933098290E-01 7.0735002088E-02 + 9.3708114058E+00 1.1121829981E+00 3.3538278678E+00 + 2.3978639372E+00 1.1367984222E+01 2.3945442857E+00 + 7.9012851280E+00 3.2088581163E+00 1.6307346662E+00 + 6.8601554969E-02 6.0485857780E+00 3.7565746938E+00 + 7.6379732201E+00 7.3363654955E+00 1.9688584128E+00 + 1.1651385676E+01 5.7451988183E+00 6.6692219682E+00 + 9.8854262111E+00 1.4893231113E+00 5.7365767687E+00 + 2.9879742921E+00 9.9040446849E+00 5.7654005253E+00 + 8.8499469698E+00 8.6395247021E+00 1.0415496213E+01 + 4.0070867483E+00 1.0238275719E+00 8.7434680345E+00 + 3.0771432385E+00 2.9528923146E+00 5.4377806934E+00 + 1.0288183520E+01 3.0906447716E+00 7.2176221483E+00 + 1.1492828949E+01 4.2845469604E+00 6.5536786150E+00 + 6.3973440865E+00 7.4020187210E+00 4.9594925413E+00 + 5.6953640217E+00 7.1265436072E+00 6.1447547092E+00 + 3.6582937056E-01 5.0021514366E-01 7.1141081880E-01 + 3.6947934571E+00 1.1704713731E+01 2.1741575321E-01 + 7.9802866713E+00 1.1484063918E+01 1.1463634185E+01 + 1.1238612545E+01 4.6229832632E+00 4.4164000477E-01 + 3.6310732001E+00 3.9071505075E+00 1.0120433076E+00 + 7.0860298452E+00 4.1803962644E+00 2.0988253041E-01 + 2.9273854560E-01 8.3522046935E+00 7.6480839420E-01 + 2.2936659442E+00 7.7123420299E+00 7.7969360316E-01 + 7.8316273059E+00 7.2472761084E+00 3.6818650244E-02 + 1.8355845480E-02 1.1521726644E+01 5.4180544045E+00 + 4.4222386271E+00 1.1863314503E+01 4.6794536811E+00 + 7.2732874305E+00 1.7763611556E-01 5.1725203394E+00 + 1.1602885470E+01 3.7716735511E+00 4.7046551942E+00 + 3.8027751138E+00 3.5489045965E+00 3.0037087696E+00 + 8.2036577937E+00 4.7602576323E+00 5.2221890679E+00 + 6.1300030161E-01 8.1274081891E+00 5.0714105487E+00 + 4.1331369748E+00 9.1635484101E+00 4.0053979934E+00 + 7.8678033765E+00 8.3701790723E+00 4.4102307386E+00 + 1.7056726875E-01 1.1723379913E+01 1.0294740671E+01 + 5.2584705302E+00 7.4118377723E-01 7.4397783929E+00 + 9.3990758835E+00 3.3879548386E-01 7.7157134113E+00 + 1.1857372637E+01 3.3165181833E+00 8.5204409171E+00 + 3.9235352683E+00 4.6481240918E+00 7.9600634444E+00 + 7.1811678835E+00 4.1573689118E+00 9.1401591055E+00 + 6.6301353967E-01 6.5724454318E+00 8.5196701411E+00 + 4.5774453627E+00 7.7603126998E+00 8.4511598154E+00 + 7.7983402589E+00 8.1445658989E+00 8.3565419755E+00 +:V: + -6.2087639535E-03 -3.0871562185E-04 1.0497815867E-02 + 6.5588978315E-04 1.3838310747E-03 -1.2084172569E-02 + 8.6340887430E-03 7.7831366656E-03 -1.2790430378E-02 + -9.5520389704E-03 3.5587061572E-03 -5.1107193501E-03 + -9.9277980496E-04 7.4140607673E-03 9.5086010130E-04 + -8.7018891962E-03 -4.1453057231E-03 -1.1789992475E-03 + 7.3946080571E-03 -7.4225224393E-03 -9.5486472563E-03 + 6.8501330017E-03 2.7245358339E-03 -5.3599951294E-03 + 1.0627834673E-02 1.4436765014E-03 -7.3263353638E-03 + -5.2130562041E-03 6.7389254733E-03 -1.0853460401E-02 + 3.0407663564E-04 6.6021786142E-03 -4.6809012785E-03 + 7.9355542212E-03 2.3509465327E-03 -1.0643411640E-02 + 1.2538833949E-02 3.2162373897E-03 -1.5179276415E-03 + 1.3972197099E-02 -3.6495155487E-03 9.1814432378E-04 + -1.3414225213E-02 1.1388598773E-02 -1.2473466083E-02 + 4.1351162943E-03 4.0752538637E-03 3.3183365746E-03 + -1.1440710025E-02 1.3155697667E-02 1.4682066993E-03 + -6.8649196573E-03 -6.3955210235E-04 -2.6844042339E-03 + 9.5039002955E-04 -8.8470565940E-03 -2.5410804888E-03 + 9.4649575308E-03 7.5932366472E-04 -9.4045819499E-03 + -3.7438787643E-04 1.9821695076E-02 8.0048473476E-03 + 7.2328743267E-03 -2.5492214171E-03 -1.4137951340E-03 + 1.3646012336E-03 1.2211725928E-02 -5.1453957071E-03 + 7.0796071120E-03 3.7021983769E-03 8.2281124518E-03 + -5.6601894842E-03 -3.8524093728E-03 -5.3593022620E-03 + -5.0735731606E-03 1.2363874306E-03 6.1870497317E-03 + -8.0011536544E-03 1.0618086681E-03 -3.6280226447E-03 + -3.7040705063E-04 -3.1356303260E-03 1.0553969633E-02 + -1.5222748586E-02 -1.4717044566E-04 -6.4635899145E-07 + 1.6309923226E-02 -8.0726632046E-03 -1.6398543876E-02 + 3.3478751579E-04 6.6517540072E-03 -1.6718516924E-02 + 5.0343535811E-04 -6.7837536269E-03 -1.1413041190E-04 + 5.4635854057E-03 -6.7993104480E-03 -3.3848859585E-03 + -9.3483571626E-03 -4.3482236071E-03 -1.1651314978E-04 + -7.1489444229E-03 5.5434719612E-03 -9.9891510542E-03 + 7.1432344066E-03 2.1174444951E-04 -1.2258437235E-02 + 3.4017963476E-03 -7.9990724239E-03 2.8706443932E-04 + 1.1384938445E-02 7.5489907165E-03 -4.6984063613E-03 + -7.6271820624E-03 4.9554148831E-03 -6.3058223579E-03 + -7.1878731167E-03 -4.0326255596E-03 1.1568769587E-03 + -1.6546059123E-03 -1.3596893862E-02 -2.0093834244E-03 + 1.2348041224E-03 3.2561144873E-03 1.0798083593E-04 + -2.5645170826E-03 4.0055336692E-04 1.6486642450E-03 + 9.8794805476E-03 -1.8540997247E-03 -1.1895113156E-02 + 7.5339221669E-03 4.1724193794E-03 7.7232026890E-03 + -2.3299046829E-03 9.5559074592E-03 -7.8426675207E-03 + -1.4837608552E-03 -5.6108403549E-03 -5.5907425170E-03 + 4.6243566215E-03 -7.8118475365E-03 1.0765733642E-02 + -3.3322200549E-04 -5.1608254942E-03 1.2277641486E-02 + -1.1025190553E-03 -1.5681239907E-03 -5.7564708830E-03 + 2.8661745776E-03 -1.1349361353E-03 -1.0004100904E-04 + -3.1556884112E-03 -1.0960108223E-02 -3.2840718329E-04 + -7.8606672337E-03 -6.2730163595E-03 2.1803400816E-03 + -8.2797717971E-03 2.4096113400E-05 1.1596977178E-04 + 1.0000924147E-03 1.9049064412E-03 1.0513059152E-03 + -2.1321929547E-04 -2.2607743317E-03 -6.1533430796E-04 + -1.4095930915E-03 -1.8510845234E-03 -1.2562660649E-03 + -3.0761969172E-03 5.8796456733E-04 8.9382192134E-05 + -1.4262240159E-03 1.1550977530E-03 2.7771837811E-03 + -2.7211542979E-03 1.3268611491E-04 3.1304564131E-04 + -3.3802076707E-05 -6.5737429935E-04 1.2778074235E-03 + -4.1177721752E-03 -1.2298731221E-03 1.5682886751E-03 + -2.0878460612E-03 -1.8469246399E-03 1.0798349724E-03 + 3.6682746462E-04 -9.5888247839E-04 3.3152051256E-03 + -1.1363735220E-03 -2.0678560783E-03 -1.7209674270E-03 + -1.4370058858E-03 4.8685937390E-04 1.8843493268E-03 + -8.8426869228E-04 -1.1180034870E-03 9.7683278159E-04 + 1.6281127525E-04 -1.2984988774E-03 -3.6416417479E-03 + -3.4400436749E-04 9.0370013207E-04 1.3498694599E-03 + 1.4026936477E-03 1.4653998549E-04 2.8055769144E-03 + 1.0221309581E-03 3.0228149302E-03 -1.6125161221E-03 + 2.9791034696E-03 2.3464860544E-03 -4.1922214854E-04 + 2.1453301402E-03 -9.4698452341E-04 5.5667426065E-03 + 3.7505026928E-03 1.6068529777E-03 -5.2253569712E-04 + 3.4686619590E-03 1.2649068203E-03 -5.7546914398E-04 + 5.0501947407E-04 -2.6352036267E-03 7.6534285572E-04 + 6.2494942242E-04 2.4657824559E-03 -8.4211844886E-04 + -3.1982029850E-03 2.4750545763E-04 1.4898008941E-03 + 1.8315215104E-03 -2.9908944403E-03 1.3496057920E-03 + 1.4852970846E-03 -2.0449624122E-04 1.0497859270E-03 + -2.5215830370E-04 4.9074728734E-04 2.2869204682E-04 +:F: + -6.3014361133E-02 8.4691137727E-02 5.4430661015E-02 + -2.3131533898E-01 -9.2984607508E-02 -4.9192053304E-03 + -1.5390269100E-01 -9.6795825472E-02 -1.1269119011E-01 + 2.4382973839E-01 1.6326528329E-03 -2.4326786095E-02 + -1.8870221897E-01 -1.2608912610E-01 8.7771456877E-02 + 4.1201877073E-02 1.0084700310E-01 2.1793957065E-02 + -5.4659526150E-02 4.7421858011E-02 -5.3645244554E-02 + -4.7883580351E-02 2.1124646310E-01 -3.7661053214E-02 + -1.2180255114E-01 3.1802332569E-03 1.6671864118E-01 + -1.1416514072E-02 -1.1121801073E-02 5.1202472183E-02 + 3.3835420697E-02 1.8131594363E-01 4.5794975916E-02 + 2.6029278431E-02 -1.1961642239E-02 5.0558957842E-02 + 1.0601966192E-01 9.3114451639E-02 1.8140171909E-02 + 1.8760994003E-02 1.1991809264E-01 7.2388966882E-03 + -5.3509398412E-03 -2.0285033739E-01 2.2388268084E-02 + 2.9574523747E-01 5.0636962737E-01 3.8934134102E-01 + -2.6177184808E-02 -2.0567302613E-02 9.9809739042E-02 + 5.9737709842E-02 -5.2641123200E-02 2.1419587603E-01 + -9.1196433613E-02 -8.8976976693E-02 5.0124286646E-02 + 1.2784995493E-01 -6.7535831092E-02 2.1354424450E-02 + 9.0732761147E-02 2.6812958001E-01 -9.9493921665E-02 + 4.2455596287E-02 1.3871691518E-01 2.3462097618E-01 + -5.1573266753E-02 2.6868175589E-01 -7.4939191643E-04 + 1.8111709860E-01 1.1059436702E-02 -8.7242024880E-02 + -1.0000893229E-01 -1.1490851617E-01 -1.4618328399E-01 + -1.8051040142E-01 2.3794859568E-01 -2.8817917015E-01 + 6.4396312760E-02 -1.2836352794E-02 7.4596139736E-02 + -7.2121706446E-01 6.5731716781E-04 -1.4745151554E-01 + -2.4291380959E-01 1.9654890903E-01 -3.2431374680E-02 + 1.3682560187E-01 -1.5983087395E-02 -2.2426167443E-01 + -3.7491428148E-01 1.4767295612E-02 -7.5201254209E-02 + 2.5334577588E-02 -4.2295323423E-03 1.0704926397E-01 + 7.3136483431E-02 3.8961228800E-02 -2.3094540147E-01 + 2.9930350627E-01 2.5396711436E-01 1.3337826310E-01 + 2.0983975392E-01 -1.8184844668E-01 2.2516437245E-02 + 9.1367941936E-02 1.3785109934E-01 3.9129970638E-02 + -3.9143757966E-02 -1.5375558252E-01 -3.3520901000E-02 + -5.8009141216E-03 -6.2560806476E-02 1.2078075041E-01 + 3.9629832695E-01 1.0731078556E-01 2.0289668348E-02 + -1.3016394263E-01 -5.3051778436E-02 -1.2197441411E-01 + 8.9616328335E-02 1.7512710961E-02 1.6023828533E-01 + 2.3061911358E-01 -2.1670404361E-01 2.5363537105E-01 + -2.2971005970E-02 8.6405589810E-02 5.9972035681E-03 + 5.5162856728E-02 9.3537881186E-02 2.6433526844E-01 + -9.5505198346E-02 1.3977555359E-01 -3.6306897974E-02 + -7.2312960167E-02 -1.2458695293E-01 4.2879584836E-02 + 5.0714418094E-02 -6.7629130639E-02 8.1539622935E-02 + 5.1526755687E-02 -3.7514154248E-02 -9.5974402580E-02 + -9.9012618677E-02 5.3847972907E-02 1.8626627869E-01 + -3.2963307969E-02 -1.3948503979E-01 2.0743071193E-01 + -3.1316977820E-01 -3.5211747145E-02 -1.3296878170E-01 + -1.5714899421E-01 4.3552133051E-02 9.4517400213E-02 + -1.2224979317E-01 3.3661475528E-03 -1.1865568264E-01 + -1.4524118841E-01 1.2718868882E-01 5.0222499948E-02 + -2.3221858037E-02 3.2117854933E-02 -8.8890196770E-02 + -1.1996485648E-01 -2.8733126631E-01 -1.6981526571E-01 + -1.9279725981E-01 5.7533937223E-03 1.2534235814E-01 + -3.2353583703E-01 -6.7947450426E-01 -4.1166563351E-01 + 5.1223271648E-02 5.8821350286E-02 -1.1221202414E-01 + -1.7778537041E-01 -2.1298359131E-02 -2.7417439792E-03 + 1.6177186794E-01 -3.5627936043E-01 3.3894893448E-02 + 1.3326080334E-01 1.1280909952E-01 -1.6376367005E-01 + -1.2191890054E-01 7.2446745967E-02 -5.7702902703E-02 + 1.2193009706E-01 7.9637791832E-02 5.0912238070E-02 + -2.6469630766E-01 -2.8463226090E-01 -2.9974971642E-01 + 1.1020022208E-01 2.8247168930E-01 -2.5465757880E-01 + 1.4934436564E-01 -6.7684587433E-03 -1.9164036497E-01 + 1.0379105505E-02 -3.3108546297E-02 -2.8651132215E-01 + -1.4581417933E-01 -1.1161219248E-01 -6.1698374623E-03 + 1.7820941946E-04 -8.6379254507E-02 5.9743764188E-02 + 6.6077656822E-01 -2.7099867280E-01 -9.8856204450E-03 + 2.7479315639E-01 4.6899573372E-02 -1.6233935349E-01 + 1.8685682485E-01 -4.6024511955E-02 -1.8689098117E-01 + 5.8268958581E-02 -1.9937805093E-01 3.1907994309E-01 + -7.3882647585E-02 1.3217219312E-01 8.7644673346E-02 + 1.7296415200E-01 1.8158885969E-01 3.7897763271E-01 + 2.8295223542E-01 2.0217665797E-02 2.3588425599E-03 + -2.7784075767E-01 -5.0089176876E-01 -2.6054009976E-01 + -1.1910003999E-01 8.6088667740E-02 1.3392558272E-01 + 7.9698964973E-02 1.1713207496E-01 1.8619684865E-01 + 2.4674446143E-01 5.8325817300E-02 -8.4047156647E-03 +:STRIO: + -2.3695813054E+02 5.6871984076E+00 3.4051452605E+01 + 5.6871984076E+00 -1.8009471418E+02 2.8823923302E+01 + 3.4051452605E+01 2.8823923302E+01 -2.3506336097E+02 +:STRESS: + -2.2146902019E+02 -1.0671126487E+01 -1.3298348122E+01 + -1.0671126487E+01 -2.4442125703E+02 -1.8709774054E+01 + -1.3298348122E+01 -1.8709774054E+01 -2.8241645757E+02 +:PRESIO: 2.1737206857E+02 +:PRES: 2.4943557826E+02 +:PRESIG: 2.2008921942E+02 +:MIND: +H - H: 8.3039994313E-01 +O - O: 2.0308995525E+00 +H - O: 1.0120779906E+00 +:MDSTEP: 88 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50248.5555811148 +:TEN: -2.4700276158E+01 +:KEN: 2.3574475091E-01 +:KENIG: 2.3869156029E-01 +:FEN: -2.4936020909E+01 +:UEN: -2.4700402037E+01 +:TSEN: -2.3561887210E-01 +:TENX: -2.4694247756E+01 +:R: + 1.0684528455E+01 1.9785047542E+00 1.9520955160E+00 + 4.1969518935E+00 3.1615662913E+00 1.0580285989E+01 + 1.1724926384E+01 1.5504284237E+00 7.4786918431E+00 + 8.6029865967E+00 4.9093258269E+00 7.9849967603E+00 + 4.9691995751E+00 7.8049154471E+00 1.0746802993E+01 + 4.7795577837E+00 4.9263875846E+00 1.0543445284E+01 + 1.0002837835E+01 5.9222211012E+00 9.8174101446E+00 + 5.5297402746E+00 9.4617306360E+00 1.0848128151E+01 + 1.1492372175E+01 9.6782621875E+00 8.8329598712E+00 + 8.7386699977E+00 1.2374151299E+00 1.0799517391E+01 + 3.6686409107E+00 1.7560653156E+00 5.2799450653E-01 + 9.5281274083E+00 1.6014619872E+00 1.0296215644E+00 + 4.4775212699E+00 5.2004071451E+00 3.9673967581E+00 + 8.5707704572E+00 5.0413162846E+00 2.7988680659E+00 + 3.2800891114E+00 9.6622627423E+00 1.0934079622E+01 + 1.1733430239E+01 5.4704767003E+00 9.7037996833E-01 + 5.8727926158E-01 1.2986428247E+00 2.6027127919E+00 + 6.0967610470E+00 8.7713481528E+00 4.2370964999E-01 + 2.3274622389E+00 1.0013226878E+01 6.2315340716E+00 + 7.2353696862E+00 2.2967799981E+00 3.7209491681E+00 + 4.6752978204E+00 1.3748764536E+00 5.7010737384E+00 + 3.6207696110E+00 3.7630961873E+00 4.7979759167E+00 + 3.9802150495E+00 6.4206198092E+00 4.0195365509E+00 + 9.0231681286E+00 5.3534015414E+00 7.3917150333E+00 + 1.0920275980E+01 9.4236357141E+00 6.8723822914E+00 + 3.3795383505E+00 8.2745039410E+00 7.0347342392E+00 + 5.2674569947E+00 9.5276918633E+00 5.8515696912E+00 + 3.1410984361E+00 9.0757017768E+00 3.8464009910E+00 + 1.1599850640E+01 9.8863011816E+00 5.8547752351E-01 + 6.5471142188E-01 9.4672310015E+00 7.0524993515E+00 + 2.2830838330E+00 4.1024480755E+00 7.6163883023E+00 + 2.5414104340E+00 2.8417244578E+00 8.8755747360E+00 + 8.6539381400E+00 2.1541007347E+00 9.4600269575E+00 + 7.6312527114E+00 4.9948977240E+00 1.0432174316E+01 + 8.3076172425E-01 9.1788090113E+00 8.2033090544E+00 + 9.9322380960E+00 6.5062042329E+00 7.4157647122E+00 + 1.0239845290E+00 1.0574666527E+01 1.7031468327E+00 + 8.2170614531E+00 1.4603054053E+00 1.2903523533E+00 + 5.3611615528E+00 1.8005549222E-01 4.4727887234E-02 + 9.3408096539E+00 1.0953975517E+00 3.3583239406E+00 + 2.3912360375E+00 1.1311845460E+01 2.3866148953E+00 + 7.9069238571E+00 3.2218073122E+00 1.6317711684E+00 + 5.7952040331E-02 6.0504418937E+00 3.7634005887E+00 + 7.6789215629E+00 7.3289224567E+00 1.9203255439E+00 + 1.1682291975E+01 5.7627637171E+00 6.7010481215E+00 + 9.8756312202E+00 1.5285161418E+00 5.7042723099E+00 + 2.9819617425E+00 9.8807044553E+00 5.7424905329E+00 + 8.8691737757E+00 8.6071604649E+00 1.0459754590E+01 + 4.0054794882E+00 1.0026294533E+00 8.7946302263E+00 + 3.0725111366E+00 2.9460884962E+00 5.4144789634E+00 + 1.0299297037E+01 3.0858734958E+00 7.2168993088E+00 + 1.1479424532E+01 4.2393634536E+00 6.5525416988E+00 + 6.3645809104E+00 7.3761077634E+00 4.9682250742E+00 + 5.6608156797E+00 7.1269392048E+00 6.1453507672E+00 + 3.6995473925E-01 5.0809522964E-01 7.1572854978E-01 + 3.6938773292E+00 1.1695288495E+01 2.1482356363E-01 + 7.9744060366E+00 1.1476417310E+01 1.1458480282E+01 + 1.1225807544E+01 4.6252135201E+00 4.4188869295E-01 + 3.6251953493E+00 3.9119403650E+00 1.0234851718E+00 + 7.0747345123E+00 4.1809382552E+00 2.1117516622E-01 + 2.9264628256E-01 8.3493841684E+00 7.7009795879E-01 + 2.2766912165E+00 7.7072935049E+00 7.8612546049E-01 + 7.8229650394E+00 7.2396662291E+00 4.1263395374E-02 + 1.9907226100E-02 1.1517788077E+01 5.4317670567E+00 + 4.4174658117E+00 1.1854687155E+01 4.6722551751E+00 + 7.2673823118E+00 1.7973048254E-01 5.1802314609E+00 + 1.1599275615E+01 3.7670522112E+00 4.7086351113E+00 + 3.8034508571E+00 3.5435297695E+00 2.9885783176E+00 + 8.2021937152E+00 4.7639588293E+00 5.2277646386E+00 + 6.1879599080E-01 8.1279883520E+00 5.0830201114E+00 + 4.1375538176E+00 9.1759586454E+00 3.9987325173E+00 + 7.8801929253E+00 8.3798880041E+00 4.4084510340E+00 + 1.7948607460E-01 1.1719453686E+01 1.0317686528E+01 + 5.2739838965E+00 7.4776453898E-01 7.4377128768E+00 + 9.4133860217E+00 3.4406054166E-01 7.7133613735E+00 + 1.1859509951E+01 3.3056832793E+00 8.5237141964E+00 + 3.9262003353E+00 4.6583181134E+00 7.9565846781E+00 + 7.1678721683E+00 4.1582447885E+00 9.1462383116E+00 + 6.7054610676E-01 6.5601129055E+00 8.5252856711E+00 + 4.5836056521E+00 7.7595020844E+00 8.4555518682E+00 + 7.7973706911E+00 8.1466106539E+00 8.3574844206E+00 +:V: + -6.2713606765E-03 -2.1457121246E-04 1.0531972075E-02 + 3.9334555526E-04 1.2724219141E-03 -1.2058199945E-02 + 8.4404271217E-03 7.6586045781E-03 -1.2895564128E-02 + -9.2694292968E-03 3.5536044420E-03 -5.1361534874E-03 + -1.2093780061E-03 7.2530103712E-03 1.0429059893E-03 + -8.6362142094E-03 -4.0159980546E-03 -1.1508961359E-03 + 7.3186085074E-03 -7.3537788538E-03 -9.5870436439E-03 + 6.7759868723E-03 2.9583767374E-03 -5.3909912024E-03 + 1.0459305351E-02 1.4500067122E-03 -7.1217241575E-03 + -5.2189184526E-03 6.6885246548E-03 -1.0757506237E-02 + 3.4372181599E-04 6.7835954355E-03 -4.6211318422E-03 + 7.9457230712E-03 2.3318968257E-03 -1.0559038307E-02 + 1.2623645281E-02 3.3142660184E-03 -1.4931234557E-03 + 1.3959715007E-02 -3.5045694091E-03 9.2319609240E-04 + -1.3379773692E-02 1.1133358903E-02 -1.2421017353E-02 + 4.4609430351E-03 4.6269425384E-03 3.7430431171E-03 + -1.1444457534E-02 1.3101178428E-02 1.5735347959E-03 + -6.7815027816E-03 -6.9920883480E-04 -2.4316183838E-03 + 8.5897659292E-04 -8.9254011753E-03 -2.4793986671E-03 + 9.5896064350E-03 6.7869172172E-04 -9.3582573641E-03 + -2.7712152797E-04 2.0040433563E-02 7.8575676673E-03 + 7.2708592016E-03 -2.3888581434E-03 -1.1483835965E-03 + 1.3025984146E-03 1.2477110450E-02 -5.1362708623E-03 + 7.2750334847E-03 3.7012505082E-03 8.1139105149E-03 + -5.7466369022E-03 -3.9712260771E-03 -5.5044880944E-03 + -5.2723570199E-03 1.5023510438E-03 5.8440478025E-03 + -7.9048381917E-03 1.0445506814E-03 -3.5300395741E-03 + -1.1800699117E-03 -3.1339244032E-03 1.0376778547E-02 + -1.5452726287E-02 7.3664307233E-05 -3.1529873059E-05 + 1.6415573794E-02 -8.0753171746E-03 -1.6596453662E-02 + -8.7034988680E-05 6.6459177665E-03 -1.6759308791E-02 + 5.2899284872E-04 -6.7592104104E-03 -3.3642895977E-06 + 5.5300586397E-03 -6.7342632211E-03 -3.6475091550E-03 + -8.9923162420E-03 -4.0492295040E-03 3.7135782858E-05 + -6.8934265789E-03 5.3239803049E-03 -9.9491769858E-03 + 7.2260350903E-03 3.6946617078E-04 -1.2183794852E-02 + 3.3397748970E-03 -8.1512659517E-03 2.3200130105E-04 + 1.1350236805E-02 7.4593238655E-03 -4.5481712273E-03 + -7.1582181510E-03 5.0699686536E-03 -6.2729657945E-03 + -7.3150772347E-03 -4.0814194901E-03 1.0148359832E-03 + -1.5436361889E-03 -1.3542760835E-02 -1.8180579879E-03 + 1.4944927236E-03 3.0041438049E-03 3.8967109819E-04 + -2.5796256801E-03 4.9404465989E-04 1.6495828189E-03 + 9.9176147896E-03 -1.7425890193E-03 -1.1541586124E-02 + 7.4105640485E-03 4.3061292582E-03 7.6579176559E-03 + -2.4065434438E-03 9.3962572216E-03 -7.7698382717E-03 + -1.4320409212E-03 -5.6712390705E-03 -5.4734538387E-03 + 4.6753178307E-03 -7.8256409094E-03 1.0625464672E-02 + -4.3018759547E-04 -5.0944204761E-03 1.2452652768E-02 + -1.1438730663E-03 -1.7164494213E-03 -5.5154405537E-03 + 2.5028122033E-03 -1.1712082453E-03 -2.4870472834E-04 + -3.3235283728E-03 -1.0874359538E-02 -2.2385943423E-04 + -7.9635051215E-03 -6.2416012947E-03 2.0297538632E-03 + -8.4266839936E-03 1.7110974488E-04 1.6883312897E-04 + 9.9441331342E-04 1.9037009647E-03 1.0377909969E-03 + -2.2989888604E-04 -2.2954052821E-03 -6.3697777218E-04 + -1.4327312517E-03 -1.8437948572E-03 -1.2359777339E-03 + -3.1153060490E-03 4.9138433643E-04 3.1812178728E-05 + -1.4154189293E-03 1.1603118629E-03 2.7539690835E-03 + -2.7395723605E-03 1.2934893565E-04 3.1225671952E-04 + -1.0555756689E-05 -7.0500979271E-04 1.2796663106E-03 + -4.0895824693E-03 -1.2115003373E-03 1.5416780239E-03 + -2.1008523513E-03 -1.8331997022E-03 1.0669998422E-03 + 3.8332343064E-04 -9.4567996547E-04 3.3143692844E-03 + -1.1708889803E-03 -2.0999074391E-03 -1.7567193668E-03 + -1.4177315404E-03 5.2670461434E-04 1.8439266743E-03 + -8.6090958136E-04 -1.1165264319E-03 9.4685286054E-04 + 1.6346702999E-04 -1.2987120349E-03 -3.6721864600E-03 + -3.6314633864E-04 8.8599033950E-04 1.3463482683E-03 + 1.3993406058E-03 1.3297520417E-04 2.8062430687E-03 + 1.1138409146E-03 2.9777756842E-03 -1.6133438163E-03 + 3.0083564862E-03 2.3457682164E-03 -4.4119514324E-04 + 2.1662995613E-03 -9.5201218018E-04 5.5272606755E-03 + 3.7481600881E-03 1.5751913580E-03 -4.7611144014E-04 + 3.4501061772E-03 1.2811702783E-03 -5.6180969085E-04 + 5.2869414108E-04 -2.6028127336E-03 8.1830171874E-04 + 6.6278971628E-04 2.4622291881E-03 -8.3878633742E-04 + -3.2288909868E-03 1.7503215013E-04 1.4486895501E-03 + 1.8105794740E-03 -2.9715238294E-03 1.3663422889E-03 + 1.4931571497E-03 -1.8723363361E-04 1.0737439900E-03 + -2.1606880843E-04 4.9776372737E-04 2.2751852424E-04 +:F: + -7.4966886238E-02 8.1512204721E-02 5.1312795549E-02 + -2.3306069150E-01 -9.9335646428E-02 -6.2242946308E-04 + -1.5372783942E-01 -9.1466675892E-02 -1.2917321141E-01 + 2.1814799399E-01 4.5316690971E-03 -4.2822230870E-02 + -2.0097653229E-01 -1.2873683823E-01 8.0092656513E-02 + 3.8391947408E-02 1.1149491847E-01 2.3164362757E-02 + -4.8905704922E-02 4.3112157488E-02 -5.5577954093E-02 + -5.4715661084E-02 2.1653230795E-01 -4.0452865107E-02 + -1.3256663653E-01 1.4267614641E-02 1.6599751661E-01 + -2.1343558293E-02 -4.9700078654E-02 7.3056177420E-02 + 3.8013762249E-02 1.6978524684E-01 4.0512819930E-02 + 2.6055148540E-02 -1.1866897933E-02 5.3991814347E-02 + 9.8604302482E-02 9.5098697297E-02 1.9496169709E-02 + 1.8873172468E-02 1.2237532568E-01 5.6830720672E-03 + 9.2002525251E-03 -2.0255777236E-01 1.7515690746E-02 + 3.0175985576E-01 4.9278994275E-01 3.8061737523E-01 + -2.9493983788E-02 -2.0098909376E-02 9.3905341033E-02 + 5.9295062442E-02 -5.6254595040E-02 2.2412707404E-01 + -6.7398860260E-02 -8.8327146419E-02 4.8751754051E-02 + 1.3449715445E-01 -7.2692665014E-02 2.0796493816E-02 + 8.0744641408E-02 2.0600539522E-01 -1.2829724299E-01 + 5.6116455991E-02 1.3572334201E-01 2.3161105226E-01 + -5.2913049302E-02 2.5586279518E-01 -5.0520378732E-03 + 1.9695835507E-01 3.1110665731E-03 -8.0732537939E-02 + -7.8063880358E-02 -1.1302089372E-01 -1.3512306889E-01 + -1.9494733474E-01 2.4061704202E-01 -2.9567665498E-01 + 7.2722201586E-02 -1.3325516983E-02 8.4220724796E-02 + -7.2112711841E-01 -1.1052183845E-02 -1.2264725705E-01 + -2.3152269925E-01 1.9578597516E-01 -2.2527180522E-02 + 1.2103308334E-01 -2.3316220573E-02 -1.9814760665E-01 + -3.7426542455E-01 3.3380609966E-03 -6.8994450254E-02 + 2.2300102006E-02 1.8846996427E-02 8.9565092806E-02 + 6.8551100292E-02 4.7664618224E-02 -2.5087853060E-01 + 2.9421414456E-01 2.5945484517E-01 1.3953386816E-01 + 2.1422221177E-01 -1.8498311395E-01 5.8302122854E-03 + 8.6567827890E-02 1.4371435841E-01 4.1187576666E-02 + -5.6650033342E-02 -1.5132725854E-01 -6.3231860664E-02 + -7.1852797575E-03 -6.4663506776E-02 1.2643159816E-01 + 4.0553267728E-01 1.1775730487E-01 1.1168079529E-02 + -1.2697688316E-01 -5.1047238843E-02 -1.2582582539E-01 + 1.0076218924E-01 2.0576529867E-02 1.7160993513E-01 + 2.3677364858E-01 -2.1771961361E-01 2.4808194060E-01 + -1.4898340422E-02 8.1673490774E-02 2.6988862911E-03 + 5.5010885289E-02 9.6948820321E-02 3.1380081394E-01 + -9.1735710411E-02 1.1602623383E-01 -4.6784915043E-02 + -7.4041582139E-02 -1.1857357315E-01 5.3125122120E-02 + 3.4963596739E-02 -6.3879848030E-02 1.0322399089E-01 + 5.8963326329E-02 -2.0490085544E-02 -1.0751614581E-01 + -7.4960420437E-02 4.2211931200E-02 1.7774559541E-01 + -4.5346534788E-02 -1.3116977402E-01 1.9681560905E-01 + -3.2114043328E-01 -3.4193935890E-02 -1.3199993372E-01 + -1.5503085458E-01 6.2089546136E-02 9.0113862084E-02 + -9.4414151575E-02 2.5667034227E-02 -1.3996674248E-01 + -1.5164605426E-01 1.3451848567E-01 4.4342122049E-02 + -2.3027251636E-02 1.5655272441E-02 -6.6379035250E-02 + -1.2306292185E-01 -2.7911322950E-01 -1.5706066001E-01 + -1.8223090904E-01 3.4307354776E-02 1.1869834149E-01 + -3.3395382759E-01 -6.6572330390E-01 -3.9906996654E-01 + 5.2985016026E-02 5.4183682474E-02 -1.2144600155E-01 + -1.7514711454E-01 -2.1359548765E-02 2.2411469321E-03 + 1.6567471766E-01 -3.3943539479E-01 3.5857736852E-02 + 1.2510855052E-01 1.0505253623E-01 -1.5902938793E-01 + -1.3296801271E-01 5.8720854310E-02 -8.6986554631E-02 + 1.2372847556E-01 7.4360097905E-02 5.0070228214E-02 + -2.6185873888E-01 -2.3878472963E-01 -2.6417390712E-01 + 1.1335781676E-01 2.9732286271E-01 -2.5262029088E-01 + 1.5076006093E-01 -1.0391990261E-02 -1.9890261898E-01 + 4.4298032222E-03 -1.4085004256E-02 -2.6915545453E-01 + -1.3647026838E-01 -1.0797556216E-01 2.3246123526E-03 + 1.5073712355E-04 -1.0037881535E-01 4.5130322033E-02 + 6.7036015469E-01 -2.6280125911E-01 -5.6678877886E-02 + 2.4007257028E-01 2.2790958125E-02 -1.6252205326E-01 + 1.8254820546E-01 -5.7264025216E-02 -1.8179864090E-01 + 3.6225443765E-02 -1.9350048431E-01 3.1936789009E-01 + -7.0392570221E-02 1.4075627514E-01 8.5857620982E-02 + 1.7887031209E-01 1.8660938529E-01 3.9565878118E-01 + 2.7319995242E-01 1.3451824745E-02 1.6089511404E-02 + -2.6476380044E-01 -5.1512823901E-01 -2.6989694254E-01 + -1.1460841790E-01 8.5960199406E-02 1.4857131380E-01 + 8.1942567854E-02 1.1992443179E-01 1.8817882019E-01 + 2.5481648823E-01 5.7551882515E-02 -4.0244774855E-04 +:STRIO: + -2.3705276994E+02 4.7003887708E+00 3.3848142675E+01 + 4.7003887708E+00 -1.7987617135E+02 2.7778076952E+01 + 3.3848142675E+01 2.7778076952E+01 -2.3320992228E+02 +:STRESS: + -2.2343322502E+02 -1.1044812510E+01 -1.4733714627E+01 + -1.1044812510E+01 -2.4152079858E+02 -1.7954454090E+01 + -1.4733714627E+01 -1.7954454090E+01 -2.8415411666E+02 +:PRESIO: 2.1671295452E+02 +:PRES: 2.4970271342E+02 +:PRESIG: 2.1942186646E+02 +:MIND: +H - H: 8.2770488425E-01 +O - O: 2.0072599394E+00 +H - O: 1.0130052620E+00 +:MDSTEP: 89 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49932.1201820055 +:TEN: -2.4702174616E+01 +:KEN: 2.3426017123E-01 +:KENIG: 2.3718842337E-01 +:FEN: -2.4936434787E+01 +:UEN: -2.4700815915E+01 +:TSEN: -2.3561887210E-01 +:TENX: -2.4693954618E+01 +:R: + 1.0658475106E+01 1.9778090464E+00 1.9956752831E+00 + 4.1980325801E+00 3.1665857504E+00 1.0530526205E+01 + 1.1759398119E+01 1.5818188727E+00 7.4251774558E+00 + 8.5652439129E+00 4.9240003744E+00 7.9637026784E+00 + 4.9637412773E+00 7.8345454578E+00 1.0751292979E+01 + 4.7440096806E+00 4.9100750205E+00 1.0538750010E+01 + 1.0032924348E+01 5.8919759726E+00 9.7777197110E+00 + 5.5575741286E+00 9.4744424090E+00 1.0825787992E+01 + 1.1535224094E+01 9.6842788696E+00 8.8039583409E+00 + 8.7170843776E+00 1.2648997439E+00 1.0755296428E+01 + 3.6701477625E+00 1.7844531026E+00 5.0901963500E-01 + 9.5609761933E+00 1.6110569722E+00 9.8617520945E-01 + 4.5298424297E+00 5.2143048581E+00 3.9612807409E+00 + 8.6284193500E+00 5.0271394628E+00 2.8026908755E+00 + 3.2248986969E+00 9.7077332454E+00 1.0882864884E+01 + 1.1752540744E+01 5.4907168364E+00 9.8671159395E-01 + 5.3998489445E-01 1.3526582447E+00 2.6094245748E+00 + 6.0689150903E+00 8.7683319223E+00 4.1419720781E-01 + 2.3308499442E+00 9.9761904961E+00 6.2214162693E+00 + 7.2752543833E+00 2.2994114338E+00 3.6823805893E+00 + 4.6743422113E+00 1.4580530778E+00 5.7331994867E+00 + 3.6509035296E+00 3.7535544321E+00 4.7937761806E+00 + 3.9854670830E+00 6.4727023172E+00 3.9983298965E+00 + 9.0536470885E+00 5.3686820460E+00 7.4250092930E+00 + 1.0896380703E+01 9.4069853313E+00 6.8493534370E+00 + 3.3573281446E+00 8.2812634613E+00 7.0581615855E+00 + 5.2350068306E+00 9.5319712010E+00 5.8371989597E+00 + 3.1345504043E+00 9.0627438682E+00 3.8889354498E+00 + 1.1535545863E+01 9.8870608592E+00 5.8529498199E-01 + 7.2273223318E-01 9.4338538195E+00 6.9835526493E+00 + 2.2818535620E+00 4.1298803202E+00 7.5470701859E+00 + 2.5436452351E+00 2.8138763461E+00 8.8757693201E+00 + 8.6769175623E+00 2.1264226423E+00 9.4443915273E+00 + 7.5948305860E+00 4.9787924132E+00 1.0432652329E+01 + 8.0281451239E-01 9.2003479359E+00 8.1622672026E+00 + 9.9622579243E+00 6.5080633421E+00 7.3655839735E+00 + 1.0376343026E+00 1.0540677990E+01 1.7039570143E+00 + 8.2638816444E+00 1.4909359052E+00 1.2718785347E+00 + 5.3325669586E+00 2.0125087628E-01 1.8868397921E-02 + 9.3103283380E+00 1.0784367007E+00 3.3622188105E+00 + 2.3851007292E+00 1.1256008955E+01 2.3795120829E+00 + 7.9136420043E+00 3.2336972024E+00 1.6339565739E+00 + 4.7272501307E-02 6.0526706749E+00 3.7702138977E+00 + 7.7199747832E+00 7.3219572909E+00 1.8734294086E+00 + 1.1712658255E+01 5.7808030777E+00 6.7325397347E+00 + 9.8655282489E+00 1.5670139469E+00 5.6723336117E+00 + 2.9761337844E+00 9.8571533225E+00 5.7201445056E+00 + 8.8886037818E+00 8.5748201536E+00 1.0503350474E+01 + 4.0035298391E+00 9.8170550416E-01 8.8464299880E+00 + 3.0676853818E+00 2.9387002393E+00 5.3921775160E+00 + 1.0308877459E+01 3.0809609002E+00 7.2155657893E+00 + 1.1465349103E+01 4.1946347689E+00 6.5518276837E+00 + 6.3314996388E+00 7.3504114471E+00 4.9762751037E+00 + 5.6256898839E+00 7.1279583896E+00 6.1461506678E+00 + 3.7405145296E-01 5.1595546612E-01 7.1999155981E-01 + 3.6928925900E+00 1.1685734690E+01 2.1214904603E-01 + 7.9684404558E+00 1.1468818916E+01 1.1453414782E+01 + 1.1212854339E+01 4.6270461639E+00 4.4190303660E-01 + 3.6193701276E+00 3.9167442847E+00 1.0348138805E+00 + 7.0633783084E+00 4.1814657569E+00 2.1246435473E-01 + 2.9265126770E-01 8.3463754789E+00 7.7538902674E-01 + 2.2598521531E+00 7.7023250123E+00 7.9244062051E-01 + 7.8142568816E+00 7.2321187097E+00 4.5640898009E-02 + 2.1525268891E-02 1.1513907503E+01 5.4454585201E+00 + 4.4125573954E+00 1.1845951891E+01 4.6649286429E+00 + 7.2615652367E+00 1.8199105398E-01 5.1877664316E+00 + 1.1595767233E+01 3.7624418039E+00 4.7124840337E+00 + 3.8041267041E+00 3.5381664887E+00 2.9733461233E+00 + 8.2006552001E+00 4.7675832438E+00 5.2333210452E+00 + 6.2457043409E-01 8.1285076646E+00 5.0946133372E+00 + 4.1423465174E+00 9.1881694773E+00 3.9920584236E+00 + 7.8926772942E+00 8.3895745282E+00 4.4065828160E+00 + 1.8847882854E-01 1.1715508415E+01 1.0340441580E+01 + 5.2894613473E+00 7.5420789203E-01 7.4358417727E+00 + 9.4276023090E+00 3.4938855162E-01 7.7110682145E+00 + 1.1861744025E+01 3.2949974127E+00 8.5272068604E+00 + 3.9290153957E+00 4.6684824790E+00 7.9531281286E+00 + 7.1544705260E+00 4.1588161257E+00 9.1521372686E+00 + 6.7798390807E-01 6.5478760566E+00 8.5309674344E+00 + 4.5897911961E+00 7.7587646007E+00 8.4600378257E+00 + 7.7965537427E+00 8.1486815461E+00 8.3584231611E+00 +:V: + -6.3386188779E-03 -1.2367220188E-04 1.0545289315E-02 + 1.2983100390E-04 1.1525320665E-03 -1.2008435899E-02 + 8.2344191699E-03 7.5285056527E-03 -1.2997341620E-02 + -9.0012402791E-03 3.5464578211E-03 -5.1744394261E-03 + -1.4370321262E-03 7.0778901188E-03 1.1241359620E-03 + -8.5603222128E-03 -3.8692941320E-03 -1.1194933885E-03 + 7.2384932154E-03 -7.2778702177E-03 -9.6114806319E-03 + 6.6852724544E-03 3.1919945108E-03 -5.4162826001E-03 + 1.0263170259E-02 1.4657589934E-03 -6.9075582432E-03 + -5.2270832569E-03 6.5854868229E-03 -1.0619472119E-02 + 3.8712654359E-04 6.9400428646E-03 -4.5599793221E-03 + 7.9438301201E-03 2.3093174902E-03 -1.0453727884E-02 + 1.2677792710E-02 3.4091800413E-03 -1.4644318860E-03 + 1.3925057113E-02 -3.3524303469E-03 9.2492685456E-04 + -1.3310336013E-02 1.0863551437E-02 -1.2355100862E-02 + 4.7844088681E-03 5.1531827137E-03 4.1498093097E-03 + -1.1433239989E-02 1.3027567659E-02 1.6690677069E-03 + -6.6882775630E-03 -7.6124510955E-04 -2.1647467312E-03 + 7.9350948781E-04 -8.9873382836E-03 -2.4149835005E-03 + 9.7053681145E-03 5.9133884396E-04 -9.2973214666E-03 + -1.8979822853E-04 2.0156416238E-02 7.6695899468E-03 + 7.3115401170E-03 -2.2280854159E-03 -8.8572489778E-04 + 1.2374234248E-03 1.2706024056E-02 -5.1230276835E-03 + 7.4751869595E-03 3.6855286829E-03 7.9944632665E-03 + -5.7983379461E-03 -4.0809343353E-03 -5.6281134299E-03 + -5.4770867517E-03 1.7672720752E-03 5.4843806845E-03 + -7.7868076963E-03 1.0254520528E-03 -3.4154437443E-03 + -1.9845738872E-03 -3.1411317342E-03 1.0212057709E-02 + -1.5642470107E-02 2.9143686354E-04 -5.1562427368E-05 + 1.6476215012E-02 -8.0704667095E-03 -1.6732011234E-02 + -5.0471474667E-04 6.6172406932E-03 -1.6765741124E-02 + 5.5040369776E-04 -6.6990458367E-03 8.7469903264E-05 + 5.5831119315E-03 -6.6502665300E-03 -3.9253614086E-03 + -8.6296031137E-03 -3.7388726864E-03 1.9697428367E-04 + -6.6233792579E-03 5.0934204363E-03 -9.9143697120E-03 + 7.2911311435E-03 5.3209940198E-04 -1.2087944764E-02 + 3.2529061028E-03 -8.2878489990E-03 1.4409924091E-04 + 1.1294861838E-02 7.3553725408E-03 -4.3843603294E-03 + -6.6705030790E-03 5.1877277618E-03 -6.2403116533E-03 + -7.4260478760E-03 -4.1213459490E-03 8.6811291730E-04 + -1.4166433607E-03 -1.3464034301E-02 -1.6120721747E-03 + 1.7574176462E-03 2.7474091359E-03 6.6301540510E-04 + -2.5816087974E-03 5.8111920311E-04 1.6443610107E-03 + 9.9408399679E-03 -1.6250714123E-03 -1.1115832269E-02 + 7.2790905724E-03 4.4058034165E-03 7.5677349738E-03 + -2.4806482713E-03 9.2292037538E-03 -7.6745861010E-03 + -1.3949266268E-03 -5.7177755252E-03 -5.3231486905E-03 + 4.7280146375E-03 -7.8072254988E-03 1.0456547539E-02 + -4.9967891674E-04 -5.0326397890E-03 1.2596510790E-02 + -1.1973916983E-03 -1.8520080905E-03 -5.2788014494E-03 + 2.1283542617E-03 -1.2046919784E-03 -3.9489988533E-04 + -3.4825149062E-03 -1.0750650327E-02 -1.2417338551E-04 + -8.0227354021E-03 -6.1752319288E-03 1.8531056917E-03 + -8.5672384174E-03 3.2586536384E-04 2.1474205604E-04 + 9.8705533945E-04 1.8972278057E-03 1.0258179254E-03 + -2.4639078294E-04 -2.3250516293E-03 -6.5575427571E-04 + -1.4520036439E-03 -1.8295879098E-03 -1.2147577750E-03 + -3.1504830634E-03 3.9636873593E-04 -2.3754413038E-05 + -1.4021330522E-03 1.1630507338E-03 2.7251698771E-03 + -2.7530488124E-03 1.2579274527E-04 3.1165561817E-04 + 1.2959399972E-05 -7.4886650337E-04 1.2796785872E-03 + -4.0559618175E-03 -1.1923341533E-03 1.5134107182E-03 + -2.1121568930E-03 -1.8184967302E-03 1.0482885469E-03 + 3.9939633490E-04 -9.3178909786E-04 3.3080586513E-03 + -1.2030637448E-03 -2.1221395093E-03 -1.7847272027E-03 + -1.3956680290E-03 5.6762660200E-04 1.8009586302E-03 + -8.3603659573E-04 -1.1137610747E-03 9.1443013142E-04 + 1.6306361007E-04 -1.2942137623E-03 -3.6941194585E-03 + -3.8028743867E-04 8.6741224324E-04 1.3418036268E-03 + 1.3934928957E-03 1.1695555584E-04 2.7999823051E-03 + 1.2046859362E-03 2.9293077605E-03 -1.6181476841E-03 + 3.0279676901E-03 2.3379578587E-03 -4.6241762055E-04 + 2.1831202644E-03 -9.5713015320E-04 5.4795505341E-03 + 3.7365178844E-03 1.5419217895E-03 -4.2906943032E-04 + 3.4263908588E-03 1.2964330776E-03 -5.4747168559E-04 + 5.5220773705E-04 -2.5656773254E-03 8.7198437636E-04 + 6.9788623411E-04 2.4535902454E-03 -8.3223312427E-04 + -3.2523056159E-03 1.0066633662E-04 1.4040469245E-03 + 1.7874037748E-03 -2.9473502724E-03 1.3829525152E-03 + 1.4988266985E-03 -1.6930228960E-04 1.0961332105E-03 + -1.7865771279E-04 5.0384393684E-04 2.2706738146E-04 +:F: + -8.9789367810E-02 7.8754959816E-02 4.8016995952E-02 + -2.3319296354E-01 -1.0494183123E-01 2.6236711429E-03 + -1.5237781014E-01 -8.5128343210E-02 -1.4459484538E-01 + 1.9269259330E-01 8.2631183323E-03 -6.2209696882E-02 + -2.1295077074E-01 -1.3091226227E-01 7.1992022894E-02 + 3.4690536179E-02 1.2081383619E-01 2.4471248289E-02 + -4.1155561901E-02 3.9208370640E-02 -5.6760939075E-02 + -5.8109191567E-02 2.2056934478E-01 -4.3277529754E-02 + -1.4146809893E-01 2.4184426799E-02 1.6409883293E-01 + -3.0664506624E-02 -8.5689501891E-02 9.5412734025E-02 + 4.1718366711E-02 1.5741338672E-01 3.5162135488E-02 + 2.7628869593E-02 -1.1582217402E-02 5.7651254986E-02 + 8.8425747144E-02 9.7654060476E-02 2.0855981165E-02 + 1.9669482728E-02 1.2328070669E-01 4.0267658218E-03 + 1.8332254524E-02 -1.9777999080E-01 1.0633079273E-02 + 3.0606794931E-01 4.7718517434E-01 3.7033724556E-01 + -3.2713857514E-02 -1.6862478480E-02 8.7449908039E-02 + 5.7959620116E-02 -5.9195799391E-02 2.3346684782E-01 + -4.2970274416E-02 -8.6014240741E-02 4.8109530367E-02 + 1.4042576438E-01 -7.7929504891E-02 2.0478303663E-02 + 7.2708319314E-02 1.4435224359E-01 -1.4989825564E-01 + 6.8506815166E-02 1.3331261553E-01 2.2769762274E-01 + -5.3750704563E-02 2.4121355155E-01 -8.2545740975E-03 + 2.1156944366E-01 -4.5207026869E-03 -7.3632313440E-02 + -5.5231589065E-02 -1.1078409519E-01 -1.2446495237E-01 + -2.0734652750E-01 2.4175216381E-01 -3.0259831504E-01 + 8.0621937424E-02 -1.3171333716E-02 9.4422313061E-02 + -7.1943094858E-01 -2.4280364923E-02 -9.6060044224E-02 + -2.1719431043E-01 1.9239641257E-01 -1.3358846981E-02 + 1.0478409681E-01 -2.6033714279E-02 -1.6232577163E-01 + -3.6986458509E-01 -6.6651788153E-03 -6.2794522437E-02 + 1.9611399106E-02 3.9717029041E-02 7.2103245185E-02 + 6.5596361031E-02 5.3501709856E-02 -2.6991247367E-01 + 2.8687708944E-01 2.6393119663E-01 1.4525874313E-01 + 2.1698700935E-01 -1.8720440797E-01 -1.5309611491E-02 + 8.1194583960E-02 1.4843937959E-01 4.1948867531E-02 + -7.4002731892E-02 -1.5033155548E-01 -9.1575324931E-02 + -9.8873460150E-03 -6.6817505471E-02 1.3250778296E-01 + 4.1124211381E-01 1.2826830658E-01 1.9165052656E-03 + -1.2308550994E-01 -4.9331519386E-02 -1.2806661049E-01 + 1.1421175818E-01 2.2320601973E-02 1.8200769865E-01 + 2.4198588973E-01 -2.1771865283E-01 2.4129189376E-01 + -7.1545712216E-03 7.6873960211E-02 -1.4944584836E-04 + 5.7544524488E-02 9.9729872482E-02 3.6120338036E-01 + -8.9087159715E-02 9.2321959597E-02 -5.8760769700E-02 + -7.5151230048E-02 -1.1132656037E-01 6.0641041415E-02 + 2.0820310050E-02 -5.9680830560E-02 1.2503010297E-01 + 6.8412163697E-02 -2.9203261782E-03 -1.1687524207E-01 + -5.1828897621E-02 3.1182803077E-02 1.6774904860E-01 + -5.8134615937E-02 -1.2246087448E-01 1.8481869819E-01 + -3.2745492087E-01 -3.3819689692E-02 -1.3002553319E-01 + -1.5184286269E-01 8.0040772894E-02 8.5728275259E-02 + -6.8202037017E-02 4.7658693578E-02 -1.5990735873E-01 + -1.5905976073E-01 1.4218815821E-01 3.8591918119E-02 + -2.4297327276E-02 1.3966973455E-03 -4.3730805774E-02 + -1.2325286467E-01 -2.7102666315E-01 -1.4477983836E-01 + -1.7201067301E-01 6.1416784961E-02 1.1086212004E-01 + -3.4115843897E-01 -6.4981043294E-01 -3.8485121680E-01 + 5.4148936349E-02 5.0728197952E-02 -1.2870356247E-01 + -1.7167829958E-01 -2.1548589051E-02 7.0698379678E-03 + 1.6623771115E-01 -3.2093059544E-01 3.7306778759E-02 + 1.1703625855E-01 9.6862823866E-02 -1.5274676920E-01 + -1.4671368306E-01 4.4621627143E-02 -1.1673864960E-01 + 1.2541375983E-01 6.8122134457E-02 4.9743074028E-02 + -2.5989275819E-01 -1.9536306302E-01 -2.3207060579E-01 + 1.1776378404E-01 3.1137451728E-01 -2.4979071817E-01 + 1.5184930559E-01 -1.4190237827E-02 -2.0556127558E-01 + -8.1033593187E-04 3.6152625428E-03 -2.5044459706E-01 + -1.2662583699E-01 -1.0419075525E-01 1.0206577436E-02 + -3.0228717800E-03 -1.1856118737E-01 2.6405132627E-02 + 6.7776026977E-01 -2.5270679146E-01 -1.0327345482E-01 + 2.0883208222E-01 5.6752624165E-04 -1.6273832547E-01 + 1.7886745076E-01 -6.9408180716E-02 -1.7757390213E-01 + 1.2940139902E-02 -1.8709827070E-01 3.1866960893E-01 + -6.8161629238E-02 1.4814303344E-01 8.4842917925E-02 + 1.8377833627E-01 1.9003950019E-01 4.1011242361E-01 + 2.6088491785E-01 4.8329298141E-03 2.8732211221E-02 + -2.5050200852E-01 -5.2645296964E-01 -2.7873731540E-01 + -1.0983233630E-01 8.6371563350E-02 1.6423932570E-01 + 8.3395540780E-02 1.2295292941E-01 1.8965978288E-01 + 2.6186828336E-01 5.6816875368E-02 7.0005279325E-03 +:STRIO: + -2.3658342006E+02 3.7651294495E+00 3.3375781568E+01 + 3.7651294495E+00 -1.7887977086E+02 2.6747333155E+01 + 3.3375781568E+01 2.6747333155E+01 -2.3058148629E+02 +:STRESS: + -2.2557112727E+02 -1.1266228294E+01 -1.6400591929E+01 + -1.1266228294E+01 -2.3857740491E+02 -1.7244517347E+01 + -1.6400591929E+01 -1.7244517347E+01 -2.8525407316E+02 +:PRESIO: 2.1534822574E+02 +:PRES: 2.4980086845E+02 +:PRESIG: 2.1804007856E+02 +:MIND: +H - H: 8.2573268330E-01 +O - O: 1.9837750368E+00 +H - O: 1.0207932880E+00 +:MDSTEP: 90 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49664.1225945257 +:TEN: -2.4703857513E+01 +:KEN: 2.3300284107E-01 +:KENIG: 2.3591537658E-01 +:FEN: -2.4936860354E+01 +:UEN: -2.4701241482E+01 +:TSEN: -2.3561887210E-01 +:TENX: -2.4693706335E+01 +:R: + 1.0632119013E+01 1.9774821985E+00 2.0392868645E+00 + 4.1980253719E+00 3.1710957430E+00 1.0480996943E+01 + 1.1793010823E+01 1.6126761762E+00 7.3712262526E+00 + 8.5285618697E+00 4.9386489143E+00 7.9422130739E+00 + 4.9573177988E+00 7.8634373867E+00 1.0756097658E+01 + 4.7087786884E+00 4.8943951980E+00 1.0534189005E+01 + 1.0062687685E+01 5.8620456713E+00 9.7379397828E+00 + 5.5850159435E+00 9.4881229234E+00 1.0803344838E+01 + 1.1577230885E+01 9.6903814855E+00 8.7758462824E+00 + 8.6954510376E+00 1.2918657438E+00 1.0711712678E+01 + 3.6718417793E+00 1.8134474962E+00 4.9029134502E-01 + 9.5938091776E+00 1.6205560585E+00 9.4318727095E-01 + 4.5823447422E+00 5.2285951821E+00 3.9552884330E+00 + 8.6859066541E+00 5.0135974697E+00 2.8065156152E+00 + 3.1700355973E+00 9.7520855695E+00 1.0831924255E+01 + 1.1772989046E+01 5.5130846304E+00 1.0046917315E+00 + 4.9274609302E-01 1.4063583323E+00 2.6165131021E+00 + 6.0414605311E+00 8.7650539691E+00 4.0581092943E-01 + 2.3340231933E+00 9.9389170964E+00 6.2115663247E+00 + 7.3156163355E+00 2.3016693501E+00 3.6440763605E+00 + 4.6737285165E+00 1.5415352394E+00 5.7644880147E+00 + 3.6812234329E+00 3.7446737651E+00 4.7906524999E+00 + 3.9904464062E+00 6.5256767060E+00 3.9771779509E+00 + 9.0849750276E+00 5.3838745048E+00 7.4578154514E+00 + 1.0872333729E+01 9.3898934282E+00 6.8258475037E+00 + 3.3342522929E+00 8.2891162319E+00 7.0800806051E+00 + 5.2030735299E+00 9.5361705826E+00 5.8233298642E+00 + 3.1246894341E+00 9.0497300368E+00 3.9308370891E+00 + 1.1470514401E+01 9.8887108616E+00 5.8505119119E-01 + 7.9094129308E-01 9.4005021660E+00 6.9141544869E+00 + 2.2789107129E+00 4.1571612391E+00 7.4777645496E+00 + 2.5459613229E+00 2.7863349068E+00 8.8762979612E+00 + 8.7001008430E+00 2.0991145045E+00 9.4275709912E+00 + 7.5599007826E+00 4.9639836976E+00 1.0433802953E+01 + 7.7599780532E-01 9.2209228105E+00 8.1213343225E+00 + 9.9925231709E+00 6.5106037769E+00 7.3158182647E+00 + 1.0508804501E+00 1.0506140315E+01 1.7043382848E+00 + 8.3104504731E+00 1.5211216458E+00 1.2541012579E+00 + 5.3060080011E+00 2.2294905025E-01 1.1993728507E+01 + 9.2794090503E+00 1.0613211314E+00 3.3655017366E+00 + 2.3795228411E+00 1.1200521126E+01 2.3732858398E+00 + 7.9214546689E+00 3.2445236456E+00 1.6372531619E+00 + 3.6606589710E-02 6.0552467469E+00 3.7769966172E+00 + 7.7611151581E+00 7.3154859199E+00 1.8284167896E+00 + 1.1742477496E+01 5.7991921098E+00 6.7636202328E+00 + 9.8551205390E+00 1.6048257334E+00 5.6408167240E+00 + 2.9704281060E+00 9.8334283168E+00 5.6984772775E+00 + 8.9082662994E+00 8.5426081801E+00 1.0546212197E+01 + 4.0013480056E+00 9.6101820521E-01 8.8987816373E+00 + 3.0626107732E+00 2.9307755846E+00 5.3708323831E+00 + 1.0316894855E+01 3.0759127716E+00 7.2136341681E+00 + 1.1450630143E+01 4.1504741238E+00 6.5515149991E+00 + 6.2982467305E+00 7.3250492497E+00 4.9835470611E+00 + 5.5899793993E+00 7.1296335491E+00 6.1471263135E+00 + 3.7811598390E-01 5.2378203024E-01 7.2421029414E-01 + 3.6918401025E+00 1.1676064329E+01 2.0940160716E-01 + 7.9624004717E+00 1.1461289774E+01 1.1448436332E+01 + 1.1199758485E+01 4.6284908056E+00 4.4169228494E-01 + 3.6136021281E+00 3.9215567879E+00 1.0460176249E+00 + 7.0519715485E+00 4.1819783441E+00 2.1375202047E-01 + 2.9275343443E-01 8.3431923345E+00 7.8067869284E-01 + 2.2431554101E+00 7.6974349586E+00 7.9863875600E-01 + 7.8055011461E+00 7.2246303986E+00 4.9930933010E-02 + 2.3209544698E-02 1.1510083788E+01 5.4591189943E+00 + 4.4075185503E+00 1.1837140722E+01 4.6574985603E+00 + 7.2558425452E+00 1.8442377519E-01 5.1951222815E+00 + 1.1592363035E+01 3.7578433287E+00 4.7161958708E+00 + 3.8047991118E+00 3.5328288547E+00 2.9580343232E+00 + 8.1990493942E+00 4.7711308320E+00 5.2388590395E+00 + 6.3031777281E-01 8.1289553727E+00 5.1061711341E+00 + 4.1475144918E+00 9.2001789665E+00 3.9853532278E+00 + 7.9052289939E+00 8.3992188818E+00 4.4046276381E+00 + 1.9753671258E-01 1.1711539871E+01 1.0362992956E+01 + 5.3048784527E+00 7.6051357185E-01 7.4341652129E+00 + 9.4417163625E+00 3.5477980644E-01 7.7088347272E+00 + 1.1864075757E+01 3.2844695545E+00 8.5309240027E+00 + 3.9319706504E+00 4.6786050715E+00 7.9497035461E+00 + 7.1409812122E+00 4.1590771254E+00 9.1578473573E+00 + 6.8532485211E-01 6.5357434040E+00 8.5367203023E+00 + 4.5959983629E+00 7.7581022466E+00 8.4646149987E+00 + 7.7958935000E+00 8.1507765740E+00 8.3593618760E+00 +:V: + -6.4265158325E-03 -3.5994439913E-05 1.0559276823E-02 + -1.3203845926E-04 1.0277689366E-03 -1.1960962383E-02 + 8.0347268251E-03 7.4095628472E-03 -1.3120873705E-02 + -8.7659910072E-03 3.5455026254E-03 -5.2369304355E-03 + -1.6777964488E-03 6.9042908805E-03 1.1963095392E-03 + -8.4930279866E-03 -3.7150500656E-03 -1.0872341683E-03 + 7.1715360685E-03 -7.2096056656E-03 -9.6409080723E-03 + 6.5957361819E-03 3.4299769002E-03 -5.4469195052E-03 + 1.0063370075E-02 1.4925307142E-03 -6.6997571643E-03 + -5.2476939106E-03 6.4469774534E-03 -1.0461497575E-02 + 4.3440725550E-04 7.0846662293E-03 -4.5070058563E-03 + 7.9479164535E-03 2.2882665972E-03 -1.0348949973E-02 + 1.2724391315E-02 3.5083432747E-03 -1.4349500275E-03 + 1.3897843030E-02 -3.2020812340E-03 9.2522433799E-04 + -1.3239428174E-02 1.0607096957E-02 -1.2303645256E-02 + 5.1126369815E-03 5.6611793353E-03 4.5444805311E-03 + -1.1430250358E-02 1.2964736991E-02 1.7574811874E-03 + -6.6002535766E-03 -8.2637880089E-04 -1.8896649293E-03 + 7.5611632466E-04 -9.0496715227E-03 -2.3520221158E-03 + 9.8312775123E-03 4.9860575659E-04 -9.2408782653E-03 + -1.1079533573E-04 2.0213400882E-02 7.4657772908E-03 + 7.3683755729E-03 -2.0710590722E-03 -6.2934356150E-04 + 1.1723326454E-03 1.2922137533E-02 -5.1150607763E-03 + 7.6934460540E-03 3.6631049892E-03 7.8868380712E-03 + -5.8267129209E-03 -4.1893410381E-03 -5.7420579337E-03 + -5.6961929617E-03 2.0325459466E-03 5.1207579708E-03 + -7.6640534358E-03 1.0072934133E-03 -3.2908894418E-03 + -2.7846492988E-03 -3.1652682939E-03 1.0083302205E-02 + -1.5820826427E-02 5.0345122878E-04 -6.1818560210E-05 + 1.6526095218E-02 -8.0694877961E-03 -1.6829919225E-02 + -9.1418453291E-04 6.5811131523E-03 -1.6772397027E-02 + 5.6906914816E-04 -6.6199396455E-03 1.5860880642E-04 + 5.6360608639E-03 -6.5645625175E-03 -4.2246471399E-03 + -8.2811873376E-03 -3.4266200764E-03 3.6255475548E-04 + -6.3544625761E-03 4.8635485210E-03 -9.9100022849E-03 + 7.3529613462E-03 6.9918263908E-04 -1.1997571144E-02 + 3.1484774223E-03 -8.4270382790E-03 2.5763448773E-05 + 1.1240904257E-02 7.2526032346E-03 -4.2158716332E-03 + -6.1828014603E-03 5.3190645990E-03 -6.2208688279E-03 + -7.5352567831E-03 -4.1612097601E-03 7.2065853001E-04 + -1.2746526083E-03 -1.3390183966E-02 -1.3963356644E-03 + 2.0255723012E-03 2.4932254908E-03 9.2749671915E-04 + -2.5761845399E-03 6.6281456190E-04 1.6370381936E-03 + 9.9728502263E-03 -1.5057635460E-03 -1.0644708404E-02 + 7.1536659721E-03 4.4808342623E-03 7.4669372679E-03 + -2.5565262325E-03 9.0754539522E-03 -7.5761303435E-03 + -1.3735367607E-03 -5.7619023277E-03 -5.1512118505E-03 + 4.7941751609E-03 -7.7724503433E-03 1.0283587332E-02 + -5.4389419344E-04 -4.9852606608E-03 1.2733452079E-02 + -1.2657281181E-03 -1.9781492280E-03 -5.0594929721E-03 + 1.7499058305E-03 -1.2384804792E-03 -5.3803552261E-04 + -3.6384454579E-03 -1.0612285569E-02 -2.9907247125E-05 + -8.0569177854E-03 -6.0873916142E-03 1.6563403022E-03 + -8.7199365365E-03 4.8907326060E-04 2.5420199240E-04 + 9.7986248840E-04 1.8897585035E-03 1.0175192581E-03 + -2.6276165743E-04 -2.3544834614E-03 -6.7308726449E-04 + -1.4704362562E-03 -1.8125229612E-03 -1.1953116167E-03 + -3.1876851012E-03 3.0425468567E-04 -7.7014246681E-05 + -1.3893817642E-03 1.1658839895E-03 2.6967551560E-03 + -2.7671407146E-03 1.2226162361E-04 3.1186598723E-04 + 3.6243073116E-05 -7.9020394517E-04 1.2804136745E-03 + -4.0253552936E-03 -1.1749183823E-03 1.4868836472E-03 + -2.1265012585E-03 -1.8066287952E-03 1.0259100542E-03 + 4.1581756666E-04 -9.1929858919E-04 3.3032052351E-03 + -1.2354407733E-03 -2.1393733533E-03 -1.8091943869E-03 + -1.3735796679E-03 6.1057797962E-04 1.7593719868E-03 + -8.1147408640E-04 -1.1120337146E-03 8.8161379022E-04 + 1.6204133031E-04 -1.2878875349E-03 -3.7148651680E-03 + -3.9612088606E-04 8.4981756420E-04 1.3389335946E-03 + 1.3875485804E-03 9.8170068479E-05 2.7920607919E-03 + 1.2966446892E-03 2.8838405629E-03 -1.6301824771E-03 + 3.0446896116E-03 2.3281972828E-03 -4.8381772432E-04 + 2.2003568143E-03 -9.6439372864E-04 5.4349220658E-03 + 3.7231919032E-03 1.5103973193E-03 -3.8251509875E-04 + 3.4044858278E-03 1.3131768130E-03 -5.3351529637E-04 + 5.7650900791E-04 -2.5294114333E-03 9.2774206870E-04 + 7.3126698112E-04 2.4447022219E-03 -8.2437772651E-04 + -3.2749781865E-03 2.5177260732E-05 1.3589557218E-03 + 1.7657812665E-03 -2.9244491181E-03 1.4023923360E-03 + 1.5052805157E-03 -1.5105992757E-04 1.1191100634E-03 + -1.4052211336E-04 5.1002696816E-04 2.2772616465E-04 +:F: + -1.0713252675E-01 7.6403557385E-02 4.4376314638E-02 + -2.3175666664E-01 -1.0959246207E-01 4.9347485593E-03 + -1.5009091349E-01 -7.8232606189E-02 -1.5834150675E-01 + 1.6811095576E-01 1.2743373458E-02 -8.2069838389E-02 + -2.2449118165E-01 -1.3254972948E-01 6.3578416052E-02 + 3.0198345279E-02 1.2876396530E-01 2.5740113405E-02 + -3.1596506208E-02 3.5617043900E-02 -5.7116484236E-02 + -5.8345701618E-02 2.2316024050E-01 -4.5892236548E-02 + -1.4820376963E-01 3.2818005962E-02 1.6128765623E-01 + -3.9460499748E-02 -1.1851150531E-01 1.1758373625E-01 + 4.4857184922E-02 1.4425688903E-01 2.9866139652E-02 + 3.0498149610E-02 -1.1075558484E-02 6.1786800484E-02 + 7.5625048802E-02 1.0055175365E-01 2.2206956331E-02 + 2.1077836597E-02 1.2267835101E-01 2.4240168588E-03 + 2.2573073639E-02 -1.8881767891E-01 1.7887344417E-03 + 3.0837462007E-01 4.5936826930E-01 3.5822316996E-01 + -3.5167553329E-02 -1.1486550123E-02 8.0494866537E-02 + 5.5786166838E-02 -6.1529630714E-02 2.4195511392E-01 + -1.8459752506E-02 -8.2395982051E-02 4.8416912760E-02 + 1.4566286607E-01 -8.3226656098E-02 2.0391635704E-02 + 6.6597060592E-02 8.6052315190E-02 -1.6351536973E-01 + 7.9395677451E-02 1.3172146011E-01 2.2265095262E-01 + -5.4102330082E-02 2.2452997035E-01 -1.0374024848E-02 + 2.2450106537E-01 -1.1767928100E-02 -6.6615078849E-02 + -3.2360968487E-02 -1.0816362360E-01 -1.1423821792E-01 + -2.1743829495E-01 2.4139862126E-01 -3.0905593199E-01 + 8.7864627799E-02 -1.2561748561E-02 1.0525271206E-01 + -7.1634956309E-01 -3.8761204114E-02 -6.7573617287E-02 + -2.0019147392E-01 1.8657424903E-01 -5.2136050855E-03 + 8.9422229539E-02 -2.3894638628E-02 -1.1894409108E-01 + -3.6168070103E-01 -1.5228461724E-02 -5.6383419004E-02 + 1.7112231444E-02 5.8097950868E-02 5.4989800401E-02 + 6.4327356471E-02 5.6360953969E-02 -2.8755110788E-01 + 2.7759230048E-01 2.6752755608E-01 1.5051630379E-01 + 2.1892371481E-01 -1.8905358961E-01 -4.0396888436E-02 + 7.5461278996E-02 1.5215416987E-01 4.1405884319E-02 + -9.0915953035E-02 -1.5030230066E-01 -1.1798310513E-01 + -1.3772634551E-02 -6.8884483585E-02 1.3910898852E-01 + 4.1351435732E-01 1.3855070459E-01 -7.2863510675E-03 + -1.1870547942E-01 -4.7959351666E-02 -1.2864900639E-01 + 1.2927396958E-01 2.2834451264E-02 1.9139662217E-01 + 2.4622578409E-01 -2.1680188778E-01 2.3337941003E-01 + 2.7434067929E-04 7.2156085602E-02 -2.3477839087E-03 + 6.3035550539E-02 1.0207593905E-01 4.0560632771E-01 + -8.7399629783E-02 6.9340842221E-02 -7.2074774458E-02 + -7.5692900779E-02 -1.0305637276E-01 6.5344843260E-02 + 8.2945905481E-03 -5.5413335419E-02 1.4670939651E-01 + 7.9536103026E-02 1.4789875897E-02 -1.2381895414E-01 + -3.0014832627E-02 2.0868847185E-02 1.5647169103E-01 + -7.1079769289E-02 -1.1376040502E-01 1.7146350479E-01 + -3.3205574631E-01 -3.3991890513E-02 -1.2709461074E-01 + -1.4780311186E-01 9.7236404632E-02 8.1145618162E-02 + -4.3961269279E-02 6.9045071310E-02 -1.7821032292E-01 + -1.6739067297E-01 1.5019204610E-01 3.2969353567E-02 + -2.7132722235E-02 -1.0443373926E-02 -2.1352212041E-02 + -1.2058616397E-01 -2.6307008549E-01 -1.3347248902E-01 + -1.6227404105E-01 8.6649166256E-02 1.0211747118E-01 + -3.4470513357E-01 -6.3153323153E-01 -3.6887820298E-01 + 5.4707677526E-02 4.8453834038E-02 -1.3417874594E-01 + -1.6744381543E-01 -2.1945950420E-02 1.1752654248E-02 + 1.6340213481E-01 -3.0122205523E-01 3.8161157196E-02 + 1.0913334899E-01 8.8569341336E-02 -1.4509193669E-01 + -1.6338115953E-01 3.0578510193E-02 -1.4613888487E-01 + 1.2691831307E-01 6.0970548184E-02 4.9922574526E-02 + -2.5875550063E-01 -1.5606562968E-01 -2.0439966870E-01 + 1.2334743509E-01 3.2436435808E-01 -2.4620432944E-01 + 1.5268141767E-01 -1.8046963160E-02 -2.1160294629E-01 + -5.3406415163E-03 1.9948628556E-02 -2.3055163583E-01 + -1.1642944803E-01 -1.0029407778E-01 1.7483283653E-02 + -1.0095765245E-02 -1.4091548668E-01 4.0709455374E-03 + 6.8281536634E-01 -2.4073214788E-01 -1.4906462202E-01 + 1.8143200897E-01 -1.9573589694E-02 -1.6314658505E-01 + 1.7570082485E-01 -8.1898253219E-02 -1.7431454847E-01 + -1.1194932554E-02 -1.7989990893E-01 3.1728646979E-01 + -6.7081069135E-02 1.5436713696E-01 8.4507111419E-02 + 1.8766441185E-01 1.9188538864E-01 4.2204901328E-01 + 2.4625288326E-01 -5.6296717864E-03 3.9933049832E-02 + -2.3524961582E-01 -5.3503112237E-01 -2.8696059122E-01 + -1.0477389556E-01 8.7308582210E-02 1.8076469191E-01 + 8.4019142722E-02 1.2618755046E-01 1.9073282017E-01 + 2.6787285584E-01 5.6169119980E-02 1.3855741870E-02 +:STRIO: + -2.3654529910E+02 2.9093264720E+00 3.2777758007E+01 + 2.9093264720E+00 -1.7787000214E+02 2.5859961854E+01 + 3.2777758007E+01 2.5859961854E+01 -2.2816190025E+02 +:STRESS: + -2.2786885006E+02 -1.1358849358E+01 -1.8351978078E+01 + -1.1358849358E+01 -2.3578737491E+02 -1.6558350218E+01 + -1.8351978078E+01 -1.6558350218E+01 -2.8571608389E+02 +:PRESIO: 2.1419240049E+02 +:PRES: 2.4979076962E+02 +:PRESIG: 2.1686980550E+02 +:MIND: +H - H: 8.2425691745E-01 +O - O: 1.9604778875E+00 +H - O: 1.0352671097E+00 +:MDSTEP: 91 +:MDTM: 22.08 +:TWIST: 0 +:TEL: 50000 +:TIO: 49680.4895367017 +:TEN: -2.4705984523E+01 +:KEN: 2.3307962777E-01 +:KENIG: 2.3599312311E-01 +:FEN: -2.4939064150E+01 +:UEN: -2.4701865869E+01 +:TSEN: -2.3719828110E-01 +:TENX: -2.4695137844E+01 +:R: + 1.0605338908E+01 1.9775114345E+00 2.0829822841E+00 + 4.1969408499E+00 3.1750836262E+00 1.0431629683E+01 + 1.1825831447E+01 1.6430831734E+00 7.3166904681E+00 + 8.4927642915E+00 4.9533155640E+00 7.9204022991E+00 + 4.9498687954E+00 7.8916320312E+00 1.0761184395E+01 + 4.6737869925E+00 4.8793579661E+00 1.0529760459E+01 + 1.0092220578E+01 5.8323649727E+00 9.6980060350E+00 + 5.6121094870E+00 9.5028024002E+00 1.0780751365E+01 + 1.1618430802E+01 9.6966195235E+00 8.7485629085E+00 + 8.6736950030E+00 1.3182051242E+00 1.0668797893E+01 + 3.6737395610E+00 1.8430310690E+00 4.7175447265E-01 + 9.6266917496E+00 1.6299769890E+00 9.0060724855E-01 + 4.6350511921E+00 5.2433128039E+00 3.9494161799E+00 + 8.7433305334E+00 5.0006637756E+00 2.8103408844E+00 + 3.1154314683E+00 9.7954356364E+00 1.0781134966E+01 + 1.1794813431E+01 5.5375250221E+00 1.0242866072E+00 + 4.4547644497E-01 1.4598542511E+00 2.6239559120E+00 + 6.0143423808E+00 8.7614991954E+00 3.9857293915E-01 + 2.3371017217E+00 9.9013653263E+00 6.2019691044E+00 + 7.3565420861E+00 2.3035340431E+00 3.6059744696E+00 + 4.6734261250E+00 1.6251830283E+00 5.7949285839E+00 + 3.7118272827E+00 3.7364303469E+00 4.7885725952E+00 + 3.9951602513E+00 6.5795460996E+00 3.9560371691E+00 + 9.1172586136E+00 5.3989696042E+00 7.4902198364E+00 + 1.0848203840E+01 9.3723467090E+00 6.8018765249E+00 + 3.3102304566E+00 8.2980691095E+00 7.1005014189E+00 + 5.1716383317E+00 9.5402997796E+00 5.8099889819E+00 + 3.1115261590E+00 9.0365725606E+00 3.9723069620E+00 + 1.1404734925E+01 9.8912235323E+00 5.8478384915E-01 + 8.5937452762E-01 9.3671330780E+00 6.8443982545E+00 + 2.2742948332E+00 4.1842947714E+00 7.4083914004E+00 + 2.5483504551E+00 2.7591408669E+00 8.8770807413E+00 + 8.7235180616E+00 2.0721450364E+00 9.4094609843E+00 + 7.5263594546E+00 4.9504601773E+00 1.0435650031E+01 + 7.5027407044E-01 9.2405610909E+00 8.0803285818E+00 + 1.0023054228E+01 6.5138443762E+00 7.2663847600E+00 + 1.0636667787E+00 1.0471000923E+01 1.7041700336E+00 + 8.3568245283E+00 1.5509024208E+00 1.2370205501E+00 + 5.2814458579E+00 2.4523036336E-01 1.1968029776E+01 + 9.2480247652E+00 1.0440306755E+00 3.3681774132E+00 + 2.3745615513E+00 1.1145295236E+01 2.3679667961E+00 + 7.9303899925E+00 3.2543118756E+00 1.6416253715E+00 + 2.5971899938E-02 6.0581510078E+00 3.7837493791E+00 + 7.8024330481E+00 7.3095072243E+00 1.7854160358E+00 + 1.1771806730E+01 5.8178518461E+00 6.7942784230E+00 + 9.8443901879E+00 1.6420522929E+00 5.6096920851E+00 + 2.9647770052E+00 9.8095123315E+00 5.6775528711E+00 + 8.9282433389E+00 8.5105553993E+00 1.0588377998E+01 + 3.9990327725E+00 9.4048599972E-01 8.9517136672E+00 + 3.0572199941E+00 2.9223443582E+00 5.3503442384E+00 + 1.0323346161E+01 3.0707208034E+00 7.2111171638E+00 + 1.1435265437E+01 4.1068894770E+00 6.5515804024E+00 + 6.2648828296E+00 7.3000792213E+00 4.9899701803E+00 + 5.5535910535E+00 7.1320021816E+00 6.1482524797E+00 + 3.8215322515E-01 5.3158050848E-01 7.2840468852E-01 + 3.6907200045E+00 1.1666267174E+01 2.0658377566E-01 + 7.9562824850E+00 1.1453832478E+01 1.1443531617E+01 + 1.1186497683E+01 4.6295618252E+00 4.4126626166E-01 + 3.6078823376E+00 3.9263841337E+00 1.0571113928E+00 + 7.0404988290E+00 4.1824766496E+00 2.1504294837E-01 + 2.9295093539E-01 8.3398418556E+00 7.8597583869E-01 + 2.2265694099E+00 7.6926104644E+00 8.0473458291E-01 + 7.7966743851E+00 7.2171810066E+00 5.4123404122E-02 + 2.4963362743E-02 1.1506306489E+01 5.4727703282E+00 + 4.4023424318E+00 1.1828262965E+01 4.6499697268E+00 + 7.2502081027E+00 1.8703948042E-01 5.2023134025E+00 + 1.1589057743E+01 3.7532472037E+00 4.7197734587E+00 + 3.8054665064E+00 3.5275178808E+00 2.9426305977E+00 + 8.1973799638E+00 4.7746097688E+00 5.2443917159E+00 + 6.3604306687E-01 8.1293193617E+00 5.1176988627E+00 + 4.1530675319E+00 9.2120138632E+00 3.9785796271E+00 + 7.9178516242E+00 8.4088247028E+00 4.4025824782E+00 + 2.0667198304E-01 1.1707534543E+01 1.0385379009E+01 + 5.3202457206E+00 7.6669627192E-01 7.4326790328E+00 + 9.4557515330E+00 3.6024625820E-01 7.7066569635E+00 + 1.1866510760E+01 3.2740835443E+00 8.5348776867E+00 + 3.9350617120E+00 4.6886959484E+00 7.9463119471E+00 + 7.1273921068E+00 4.1590242982E+00 9.1633734877E+00 + 6.9258387258E-01 6.5236959080E+00 8.5425627994E+00 + 4.6022372689E+00 7.7575155957E+00 8.4692909351E+00 + 7.7953918673E+00 8.1528985892E+00 8.3603060636E+00 +:V: + -6.4736031291E-03 2.7681014336E-05 1.0605038968E-02 + -2.6460481598E-04 9.3859509454E-04 -1.1947976563E-02 + 7.9758123414E-03 7.3074744065E-03 -1.3198198954E-02 + -8.8747915921E-03 3.3864383556E-03 -5.1258298135E-03 + -1.8157690824E-03 6.7996259118E-03 1.2497483020E-03 + -8.4766544849E-03 -3.6109364959E-03 -1.0618589003E-03 + 7.1484190835E-03 -7.1708021056E-03 -9.6373217413E-03 + 6.5575769555E-03 3.5772895682E-03 -5.4736382996E-03 + 9.9072402540E-03 1.5203612804E-03 -6.5613490603E-03 + -5.2515932851E-03 6.3781704506E-03 -1.0362844369E-02 + 4.4784464490E-04 7.1502888404E-03 -4.5014632816E-03 + 7.9994787488E-03 2.2808787316E-03 -1.0339277217E-02 + 1.2796617759E-02 3.5953225967E-03 -1.4053729460E-03 + 1.3899503034E-02 -3.1184737799E-03 9.2515521116E-04 + -1.3215593924E-02 1.0477407592E-02 -1.2310314741E-02 + 5.5557575754E-03 6.3190604353E-03 5.0122154134E-03 + -1.1414721755E-02 1.2954747880E-02 1.8434523246E-03 + -6.5795193509E-03 -8.4246402751E-04 -1.7256694599E-03 + 4.6998364221E-04 -8.9955579378E-03 -2.0408491744E-03 + 9.8864242884E-03 4.5849321755E-04 -9.2210738012E-03 + -8.7528393955E-05 2.0286054806E-02 7.3533218215E-03 + 7.4402794177E-03 -1.9248669588E-03 -4.3903189407E-04 + 1.1231801429E-03 1.3042225680E-02 -5.1142912658E-03 + 8.0457237771E-03 3.8086795090E-03 7.6812941243E-03 + -5.8906985619E-03 -4.2477276203E-03 -5.7971365163E-03 + -5.8307244827E-03 2.1583612385E-03 4.9383095863E-03 + -7.5573279622E-03 9.9684937690E-04 -3.1778522278E-03 + -4.3230716336E-03 -3.3870075560E-03 9.9845034561E-03 + -1.5980932326E-02 6.5473246835E-04 -7.5826328518E-05 + 1.6551848346E-02 -8.0550700918E-03 -1.6906626722E-02 + -1.1585732751E-03 6.5576906743E-03 -1.6814052206E-02 + 5.7320646898E-04 -6.6154762628E-03 2.1733351791E-04 + 5.6681988711E-03 -6.5025612389E-03 -4.3968720736E-03 + -8.0505512691E-03 -3.1679611972E-03 5.2756584553E-04 + -6.1764732114E-03 4.7382420718E-03 -9.8276810237E-03 + 7.4030414604E-03 8.3864402971E-04 -1.1972267520E-02 + 3.1001851418E-03 -8.4923246448E-03 6.0800487750E-06 + 1.1149657790E-02 7.1740145972E-03 -4.1085264694E-03 + -5.8456188546E-03 5.4114037327E-03 -6.2280574394E-03 + -7.5801098752E-03 -4.1972711528E-03 6.5415117945E-04 + -1.1938050045E-03 -1.3353916668E-02 -1.2577597091E-03 + 2.1699024644E-03 2.3643202794E-03 1.1009051514E-03 + -2.5732646523E-03 7.0654168245E-04 1.6190047771E-03 + 1.0000764979E-02 -1.4413918294E-03 -1.0316395778E-02 + 7.0952646616E-03 4.5429551971E-03 7.3925824033E-03 + -2.6032245529E-03 9.0057145094E-03 -7.5491828154E-03 + -1.0988323270E-03 -5.7923910265E-03 -5.2357225622E-03 + 4.8591814743E-03 -7.7346119874E-03 1.0192771066E-02 + -5.8659914519E-04 -4.9704747164E-03 1.2827487441E-02 + -1.3914055396E-03 -2.1259993435E-03 -4.8678359664E-03 + 1.4776046997E-03 -1.2713248770E-03 -6.0901361400E-04 + -3.7037744508E-03 -1.0510495739E-02 8.7603323620E-06 + -8.0584438401E-03 -6.0620654205E-03 1.5235262596E-03 + -8.8220529302E-03 5.4273995150E-04 3.0981879746E-04 + 9.7514248037E-04 1.8975311288E-03 1.0238484710E-03 + -2.7366410978E-04 -2.3731296362E-03 -6.8090155637E-04 + -1.4812031619E-03 -1.8109965635E-03 -1.1851527946E-03 + -3.2420286814E-03 2.0415243995E-04 -1.3915121887E-04 + -1.3942105315E-03 1.1811687553E-03 2.6392942042E-03 + -2.7808246753E-03 1.1268726178E-04 3.2816153647E-04 + 1.3128980981E-05 -8.0974156622E-04 1.2809872288E-03 + -3.9746201598E-03 -1.1820178201E-03 1.4744084229E-03 + -2.1290596330E-03 -1.7956258506E-03 1.0088680118E-03 + 4.2414539547E-04 -9.0685064351E-04 3.2945265729E-03 + -1.2630538852E-03 -2.1314494166E-03 -1.8352008024E-03 + -1.3482487832E-03 6.2805611254E-04 1.7308508948E-03 + -7.9352845124E-04 -1.1136521588E-03 8.5179454489E-04 + 1.6517849264E-04 -1.3016520960E-03 -3.6981324504E-03 + -4.1008208190E-04 8.3801270693E-04 1.3329872688E-03 + 1.3794875602E-03 7.6591879431E-05 2.7762709333E-03 + 1.4912460502E-03 2.8687858980E-03 -1.6587100638E-03 + 3.0628953644E-03 2.3284845372E-03 -4.9916881590E-04 + 2.2087766961E-03 -9.7232457200E-04 5.3945622715E-03 + 3.7191322612E-03 1.4959316629E-03 -3.3899118327E-04 + 3.3915545819E-03 1.3157605048E-03 -5.2226621202E-04 + 5.9296624925E-04 -2.5167550815E-03 9.7191223174E-04 + 7.5169327857E-04 2.4404690547E-03 -8.2480379452E-04 + -3.2963798443E-03 -2.7393965868E-05 1.3118710641E-03 + 1.7609029567E-03 -2.9079608099E-03 1.4228553879E-03 + 1.5057443724E-03 -1.3701738256E-04 1.1354707473E-03 + -1.1540844870E-04 5.1898834424E-04 2.2648979780E-04 +:F: + 6.0846129516E-03 3.6611390045E-02 6.5508824857E-02 + -4.0903873277E-03 -4.6031905781E-02 -1.4256270889E-02 + 6.7193278335E-02 -8.3051696856E-02 -1.4548617925E-02 + -3.8512084123E-01 -2.8570253779E-01 2.6524661421E-01 + -2.5145324502E-02 -3.4679730269E-02 3.4589166218E-02 + -2.4111115714E-02 4.6122222203E-02 1.6392100712E-02 + 9.9517206378E-03 1.3790121490E-02 3.7380342145E-02 + 8.4208108005E-03 4.7812580686E-02 -1.6320606858E-02 + -1.0189276833E-01 2.0661585972E-02 6.6436621765E-02 + 1.8323325764E-02 1.3741394136E-02 2.9333838748E-02 + -1.9810802906E-02 -8.5008117922E-03 -3.2225004491E-02 + 8.2618945543E-02 4.1482866956E-03 -7.2628404976E-02 + 8.7133966788E-02 6.3457746669E-02 2.6447726915E-02 + 1.9505305077E-02 1.7170066614E-02 -4.1374219602E-05 + -1.6085547586E-02 -1.2837935184E-02 -4.6953697658E-02 + 4.9262485670E-01 7.2461495908E-01 4.8496234836E-01 + 3.1800133807E-02 2.8849542669E-02 7.6982500217E-02 + -3.6827099521E-02 3.0718228228E-02 4.4247667786E-02 + -4.8777587543E-01 1.5401695547E-01 4.9797837761E-01 + -2.1078334280E-02 1.3321344409E-02 -1.0234802884E-02 + -2.5565931645E-02 9.7745752223E-02 -1.6032590971E-02 + 6.8286582086E-02 1.2236442235E-01 1.1371250749E-01 + -3.0037076728E-02 2.3785559746E-02 -2.1102295444E-03 + 4.2211471569E-01 2.8028441439E-01 -2.7715408852E-01 + -9.7080767766E-02 -6.8981210156E-03 8.4812739881E-04 + -3.6966973833E-02 -1.2397655851E-02 -1.1768570274E-03 + 8.0967710869E-02 -3.2632537869E-03 8.6633940313E-02 + -2.0240285689E+00 -3.6370543694E-01 -8.0626623526E-02 + -1.2706061029E-01 8.3523487294E-02 -1.9837049587E-02 + 1.0767999272E-03 2.7654525543E-02 -6.2892485335E-02 + -7.4924474383E-02 -8.5578197767E-03 -6.3030814517E-02 + -8.2217405697E-03 -6.8095549175E-02 4.9757669981E-02 + 8.0243013461E-03 3.6001127543E-02 -2.9827512075E-02 + 1.0968238331E-01 1.8267236637E-01 1.4358945961E-01 + 8.0047337001E-02 -2.0369361229E-02 1.5979597416E-01 + 3.3411790810E-02 9.7476935299E-02 -2.8945321623E-02 + 1.3655889098E-02 1.1508482444E-02 8.3087482656E-02 + -1.1787711039E-01 -5.1080047006E-02 4.0161581616E-02 + 1.6871076514E-01 3.9883208641E-02 -2.2329074951E-02 + 1.8623995065E-02 -2.7367979943E-02 1.2457527192E-02 + 1.0891212226E-02 5.3307770472E-03 5.0987096892E-02 + 1.5645923044E-02 -5.4325257736E-03 7.7173125915E-02 + -2.0635989944E-03 7.3151712754E-03 -2.5253612612E-02 + 1.3557664881E-02 8.1958159697E-03 1.4877974137E-01 + 3.0277429114E-03 5.3143909662E-02 -3.9788525341E-02 + -1.4184395349E-02 3.7476041979E-03 -3.7991131882E-02 + 4.7596808588E-01 -1.4349277149E-02 -3.1078244899E-01 + 4.8922709403E-02 3.1378569284E-02 -9.6589294490E-03 + -4.7318626637E-02 -8.1029645058E-03 4.5052996823E-02 + -1.5559979896E-01 -1.5423569064E-01 1.5529328461E-01 + -1.4691854825E-01 -2.7706270935E-02 -4.4709622318E-04 + 2.1900725104E-02 5.4844713754E-02 -1.2537916887E-02 + 1.9432866292E-02 -4.0540087707E-02 -5.3233920732E-02 + -3.7620772394E-02 -5.3534717916E-02 6.6516123271E-02 + -1.8393977960E-02 1.6077400921E-01 1.3255206161E-01 + -3.8911534552E-02 -5.0694815133E-02 8.7256101335E-03 + -2.1289138499E-02 -1.0409907192E-01 1.5522298114E-02 + -4.9071189400E-01 -7.7447346696E-01 -5.0959866387E-01 + -1.5273371362E-01 1.9231006368E-01 -6.1864805744E-01 + -8.5175487289E-02 -1.1052874217E-01 2.2490378297E-01 + -4.8878747768E-01 8.5269711269E-03 -2.5248062896E-03 + 5.2020544057E-01 -2.1402370113E-01 1.0371970772E-03 + 8.1536714528E-02 8.5822750838E-02 -7.2274588711E-02 + -4.5897787605E-04 9.4908537534E-02 -1.0133294674E-01 + -1.5747099195E-01 2.2186110062E-01 -2.0149655825E-01 + 2.0455191921E-01 -6.4594809881E-02 -1.1841357022E-01 + 8.3095446775E-02 -2.8711913193E-02 -1.9021469448E-01 + 5.3095070113E-02 -2.4188519259E-01 3.8675830140E-01 + -8.9099125698E-02 -4.8004932239E-02 -7.2590711450E-02 + -7.3806545268E-02 -1.6146448745E-01 -1.6682321673E-01 + 2.0911133868E+00 9.0328525624E-02 -2.8855736007E-01 + 1.4096502786E-01 7.3708727427E-02 -6.3881368005E-02 + -9.5554407852E-03 -5.0759563733E-02 -2.7829584528E-01 + 3.3998254766E-02 8.2638094744E-03 2.8865503567E-01 + -4.2159242595E-02 -8.9660796880E-02 6.2753291305E-02 + 5.6966391577E-02 -6.7700475842E-02 2.2119658516E-01 + 5.7714602485E-02 -1.5171235126E-03 -6.3678456052E-02 + -1.3719883267E-01 -2.0626444308E-01 -3.4822272164E-01 + 7.3919222140E-02 8.2451777415E-02 1.3815796413E-01 + -4.5093651689E-02 6.8718585511E-02 6.4207301166E-02 + 8.3485490752E-02 8.1256786886E-02 -2.6403622647E-02 +:STRIO: + -2.3823904976E+02 1.3889948646E+00 3.3046292805E+01 + 1.3889948646E+00 -1.7786011558E+02 2.5393422246E+01 + 3.3046292805E+01 2.5393422246E+01 -2.2668979915E+02 +:STRESS: + -2.8115621344E+02 -2.0171562435E+01 1.7934911697E+00 + -2.0171562435E+01 -2.5027428223E+02 -1.4042419419E+01 + 1.7934911697E+00 -1.4042419419E+01 -2.9117938502E+02 +:PRESIO: 2.1426298816E+02 +:PRES: 2.7420329356E+02 +:PRESIG: 2.1694127552E+02 +:MIND: +H - H: 8.2305869780E-01 +O - O: 1.9373477911E+00 +H - O: 1.0562326583E+00 +:MDSTEP: 92 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 50000 +:TIO: 49909.3527641812 +:TEN: -2.4703071150E+01 +:KEN: 2.3415335623E-01 +:KENIG: 2.3708027319E-01 +:FEN: -2.4937224506E+01 +:UEN: -2.4700026225E+01 +:TSEN: -2.3719828110E-01 +:TENX: -2.4692700693E+01 +:R: + 1.0578593484E+01 1.9777110727E+00 2.1269722396E+00 + 4.1958375466E+00 3.1788563050E+00 1.0382207791E+01 + 1.1858957030E+01 1.6730963817E+00 7.2620999186E+00 + 8.4551826552E+00 4.9666489168E+00 7.8998313051E+00 + 4.9423045213E+00 7.9196585614E+00 1.0766430920E+01 + 4.6386913809E+00 4.8645389832E+00 1.0525409264E+01 + 1.0121792777E+01 5.8027555099E+00 9.6582557596E+00 + 5.6392357909E+00 9.5177009361E+00 1.0758087294E+01 + 1.1659146669E+01 9.7029522501E+00 8.7215952462E+00 + 8.6520294219E+00 1.3446022090E+00 1.0626029835E+01 + 3.6755446819E+00 1.8725680483E+00 4.5307201020E-01 + 9.6599510651E+00 1.6394149904E+00 8.5769928706E-01 + 4.6881506927E+00 5.2583222968E+00 3.9436684235E+00 + 8.8008315630E+00 4.9878130720E+00 2.8141650526E+00 + 3.0607654368E+00 9.8387156532E+00 1.0730139191E+01 + 1.1818925575E+01 5.5653323578E+00 1.0461341053E+00 + 3.9836603830E-01 1.5134717461E+00 2.6317552723E+00 + 5.9870592579E+00 8.7580882452E+00 3.9154262035E-01 + 2.3379091471E+00 9.8645393525E+00 6.1946920232E+00 + 7.3973600070E+00 2.3054602980E+00 3.5678339896E+00 + 4.6730048077E+00 1.7092659124E+00 5.8252872992E+00 + 3.7427417067E+00 3.7287584364E+00 4.7870224637E+00 + 3.9997331682E+00 6.6335134102E+00 3.9348915860E+00 + 9.1514992817E+00 5.4153657131E+00 7.5213265010E+00 + 1.0823627816E+01 9.3547720495E+00 6.7779151867E+00 + 3.2860422613E+00 8.3069621554E+00 7.1209119052E+00 + 5.1405874666E+00 9.5444128070E+00 5.7970545091E+00 + 3.0889450905E+00 9.0217253281E+00 4.0133917061E+00 + 1.1338379663E+01 9.8941243695E+00 5.8442423828E-01 + 9.2779652145E-01 9.3339006340E+00 6.7743658535E+00 + 2.2693313108E+00 4.2113820268E+00 7.3387413477E+00 + 2.5507007514E+00 2.7316363320E+00 8.8780949344E+00 + 8.7469670681E+00 2.0453495421E+00 9.3912164452E+00 + 7.4933366134E+00 4.9377901243E+00 1.0438165013E+01 + 7.2492902833E-01 9.2600998974E+00 8.0400763564E+00 + 1.0053733551E+01 6.5175379161E+00 7.2168282685E+00 + 1.0765136324E+00 1.0435923442E+01 1.7043885563E+00 + 8.4026389062E+00 1.5804383689E+00 1.2201308326E+00 + 5.2576748189E+00 2.6769202265E-01 1.1942233217E+01 + 9.2167346199E+00 1.0266169407E+00 3.3709104383E+00 + 2.3696521334E+00 1.1090107275E+01 2.3628863371E+00 + 7.9393960185E+00 3.2640724951E+00 1.6463557481E+00 + 1.5330130774E-02 6.0610886276E+00 3.7903829933E+00 + 7.8438042299E+00 7.3035680963E+00 1.7431179957E+00 + 1.1801143093E+01 5.8367545112E+00 6.8247441347E+00 + 9.8335963633E+00 1.6792874545E+00 5.5783980070E+00 + 2.9613426585E+00 9.7855352368E+00 5.6551868853E+00 + 8.9484433465E+00 8.4786562837E+00 1.0630488828E+01 + 3.9964978428E+00 9.1992095502E-01 9.0048428268E+00 + 3.0511062500E+00 2.9131972381E+00 5.3305837783E+00 + 1.0329112096E+01 3.0654011083E+00 7.2085986763E+00 + 1.1420006318E+01 4.0635704582E+00 6.5515874319E+00 + 6.2316173035E+00 7.2749264277E+00 4.9961439947E+00 + 5.5170362425E+00 7.1341210721E+00 6.1496879804E+00 + 3.8617872977E-01 5.3947133880E-01 7.3267575452E-01 + 3.6895773725E+00 1.1656442642E+01 2.0377172607E-01 + 7.9501534771E+00 1.1446315957E+01 1.1438637163E+01 + 1.1172952501E+01 4.6301787941E+00 4.4054174444E-01 + 3.6020744125E+00 3.9313230156E+00 1.0678400343E+00 + 7.0289789263E+00 4.1829100734E+00 2.1646535019E-01 + 2.9286198846E-01 8.3364971688E+00 7.9127024709E-01 + 2.2102921589E+00 7.6876617106E+00 8.1082956981E-01 + 7.7878974962E+00 7.2097836709E+00 5.8272530835E-02 + 2.6716495327E-02 1.1502585698E+01 5.4863590449E+00 + 4.3970752738E+00 1.1819517313E+01 4.6423246160E+00 + 7.2446948539E+00 1.8961671564E-01 5.2094334321E+00 + 1.1585801924E+01 3.7486353468E+00 4.7232387421E+00 + 3.8061648530E+00 3.5220664376E+00 2.9274571484E+00 + 8.1956587229E+00 4.7780597512E+00 5.2498805444E+00 + 6.4172375485E-01 8.1295886554E+00 5.1291261048E+00 + 4.1598445237E+00 9.2238988763E+00 3.9716385574E+00 + 7.9305538540E+00 8.4184714315E+00 4.4005003732E+00 + 2.1579948498E-01 1.1703500424E+01 1.0407596679E+01 + 5.3356292597E+00 7.7288234572E-01 7.4313623407E+00 + 9.4697586673E+00 3.6565887569E-01 7.7045164867E+00 + 1.1868978564E+01 3.2636603322E+00 8.5389600400E+00 + 3.9381858569E+00 4.6987835399E+00 7.9428838418E+00 + 7.1137258382E+00 4.1588506246E+00 9.1686942675E+00 + 6.9988448142E-01 6.5116995853E+00 8.5484848615E+00 + 4.6084482709E+00 7.7569693492E+00 8.4740033827E+00 + 7.7949392713E+00 8.1550677122E+00 8.3612345559E+00 +:V: + -6.5350796884E-03 8.7483670221E-05 1.0676896895E-02 + -3.9135441100E-04 8.9499473410E-04 -1.1974431566E-02 + 7.9272466975E-03 7.2310833924E-03 -1.3294122799E-02 + -9.0335274399E-03 3.2485931598E-03 -5.0268908171E-03 + -1.9448937182E-03 6.6689455466E-03 1.2759784811E-03 + -8.5059595804E-03 -3.4934249856E-03 -1.0637407112E-03 + 7.1527119966E-03 -7.1726550865E-03 -9.6466976085E-03 + 6.5250045293E-03 3.7163587929E-03 -5.5275860317E-03 + 9.7527940231E-03 1.5398297574E-03 -6.4260902965E-03 + -5.2693882723E-03 6.2677944358E-03 -1.0250920373E-02 + 4.8131569555E-04 7.1743583413E-03 -4.4937537454E-03 + 8.1077291144E-03 2.2836028834E-03 -1.0359169053E-02 + 1.2878830816E-02 3.6804967270E-03 -1.3921514801E-03 + 1.3949951764E-02 -3.0548536816E-03 9.2694043153E-04 + -1.3227987482E-02 1.0396761642E-02 -1.2380232137E-02 + 6.0129962432E-03 7.0006431442E-03 5.5239242117E-03 + -1.1394366188E-02 1.2990638251E-02 1.8745150618E-03 + -6.5746151383E-03 -9.1004264669E-04 -1.5823934236E-03 + 2.0067626206E-04 -8.9478667306E-03 -1.7014857889E-03 + 9.9453789172E-03 4.1414641725E-04 -9.2366514926E-03 + -7.0930340751E-05 2.0319082728E-02 7.2437760309E-03 + 7.5358782215E-03 -1.7840059494E-03 -2.8993341132E-04 + 1.0677023716E-03 1.3128561092E-02 -5.0891738622E-03 + 8.4188118169E-03 3.9649811846E-03 7.5028440114E-03 + -5.9168504851E-03 -4.3038172376E-03 -5.8488222349E-03 + -5.9999528724E-03 2.2852916355E-03 4.8039826705E-03 + -7.4764409694E-03 1.0378442039E-03 -3.0461540483E-03 + -5.9449395860E-03 -3.6206918470E-03 9.9319017801E-03 + -1.6135557819E-02 8.0490796392E-04 -8.3482771065E-05 + 1.6585090258E-02 -8.0662063285E-03 -1.6978687845E-02 + -1.3974268079E-03 6.5697929360E-03 -1.6875396748E-02 + 5.6688789520E-04 -6.5921915491E-03 2.4401771833E-04 + 5.7144154176E-03 -6.4589791366E-03 -4.5721910465E-03 + -7.8540191091E-03 -2.8493362109E-03 7.2006285546E-04 + -5.9965404384E-03 4.6204974728E-03 -9.7449848576E-03 + 7.4541896746E-03 1.0027993673E-03 -1.2005573414E-02 + 3.0471234673E-03 -8.5452202115E-03 3.1765729288E-06 + 1.1068670548E-02 7.1135511829E-03 -3.9772642506E-03 + -5.5304656761E-03 5.5784202012E-03 -6.2411321499E-03 + -7.6485246734E-03 -4.2118584785E-03 6.0575316261E-04 + -1.1146504682E-03 -1.3350062642E-02 -1.1384986993E-03 + 2.3319917439E-03 2.2541934731E-03 1.3113573647E-03 + -2.5710618969E-03 7.1970115195E-04 1.6508764058E-03 + 1.0061813077E-02 -1.4061127835E-03 -9.9651735785E-03 + 7.0773368784E-03 4.6010083395E-03 7.2916967169E-03 + -2.6610811164E-03 8.9545110029E-03 -7.5194303052E-03 + -8.0282005418E-04 -5.8290827085E-03 -5.3262628168E-03 + 4.9543497794E-03 -7.7149604368E-03 1.0114029065E-02 + -6.4197836787E-04 -4.9765412384E-03 1.2917069608E-02 + -1.5726979363E-03 -2.2647244735E-03 -4.7250896943E-03 + 1.2453870134E-03 -1.3266893075E-03 -6.7516441419E-04 + -3.7365506472E-03 -1.0427557406E-02 2.0949652712E-05 + -8.0209577666E-03 -6.0384803140E-03 1.3868162199E-03 + -8.9528007234E-03 5.5963778918E-04 3.7705521506E-04 + 9.7411026921E-04 1.9094605774E-03 1.0445965013E-03 + -2.8577989854E-04 -2.3925764325E-03 -6.8315586997E-04 + -1.4935408224E-03 -1.8103878803E-03 -1.1810757999E-03 + -3.3041708157E-03 1.0661358002E-04 -2.0085928396E-04 + -1.4068156191E-03 1.1967875579E-03 2.5730765384E-03 + -2.8042441392E-03 1.0179683181E-04 3.4632526057E-04 + -1.9955031664E-05 -8.1896251406E-04 1.2834138397E-03 + -3.9237421534E-03 -1.2001007752E-03 1.4620020250E-03 + -2.1383680973E-03 -1.7848441972E-03 9.8648644706E-04 + 4.3537676866E-04 -8.9187465908E-04 3.2845873824E-03 + -1.3000656544E-03 -2.1215482957E-03 -1.8641303425E-03 + -1.3237126264E-03 6.4648778128E-04 1.7066157630E-03 + -7.8090995279E-04 -1.1182070576E-03 8.2109880222E-04 + 1.6810428725E-04 -1.3222709524E-03 -3.6800879997E-03 + -4.2612476891E-04 8.2327870104E-04 1.3310158148E-03 + 1.3748593637E-03 4.7922806961E-05 2.7576712264E-03 + 1.6952885649E-03 2.8606000615E-03 -1.7037306261E-03 + 3.0843971683E-03 2.3338250437E-03 -5.1413865840E-04 + 2.2157272135E-03 -9.8328502735E-04 5.3666955885E-03 + 3.7219493765E-03 1.4874643795E-03 -2.9135857626E-04 + 3.3886491723E-03 1.3256349129E-03 -5.0864539887E-04 + 6.1516942653E-04 -2.5166974594E-03 1.0167312372E-03 + 7.7478927901E-04 2.4419954755E-03 -8.2486096578E-04 + -3.3261016727E-03 -8.4868125253E-05 1.2600010839E-03 + 1.7684002457E-03 -2.8988711670E-03 1.4525634805E-03 + 1.5112674312E-03 -1.2280004084E-04 1.1531147303E-03 + -9.3492872416E-05 5.3486381454E-04 2.2995043962E-04 +:F: + -1.0867260504E-01 6.9507947785E-02 5.1337997838E-02 + -2.2061802017E-01 -3.2303772900E-02 -2.0647509209E-02 + -1.6144106832E-01 -5.9910784583E-02 -1.4239831909E-01 + 1.1232384882E-01 3.7616829469E-02 -8.4463167434E-02 + -2.0221391417E-01 -2.0413182032E-01 1.0707616890E-02 + -1.9353228295E-02 1.6609849535E-01 -1.8661066153E-02 + -9.5430898816E-03 -9.8453932040E-03 -4.4300276261E-02 + -7.2850621535E-02 1.9542092566E-01 -7.3912760422E-02 + -1.8223708873E-01 1.2360466825E-02 1.8026103193E-01 + -4.4611046155E-02 -2.1608840366E-01 1.7978039392E-01 + 7.8768772679E-02 4.4010188577E-02 5.0450058228E-02 + 1.0145137605E-01 -1.6139121459E-03 4.7751169333E-02 + 4.5881987281E-02 8.4095986309E-02 -1.5624684841E-03 + 5.6017713224E-02 9.8898822859E-02 2.2767979027E-03 + 7.4189922983E-03 -1.4087461854E-01 -6.4728530026E-02 + 3.1335054264E-01 4.7879191526E-01 4.1824360799E-01 + 1.5844997026E-02 2.1786027482E-02 -2.3707035915E-02 + 5.2169100488E-02 -1.4981765297E-01 2.1180222496E-01 + 9.2922146602E-03 -6.0292565456E-02 1.0643646226E-01 + 1.1574724980E-01 -9.2497610652E-02 -8.1130136412E-03 + 5.5115091433E-02 -5.9586518567E-02 -1.8582450864E-01 + 9.3891839858E-02 1.2959984145E-01 1.5137406711E-01 + -6.9566723103E-02 1.1629964360E-01 5.1851736754E-02 + 2.3198496569E-01 -6.6974337568E-03 -4.7336205924E-02 + 5.6604539354E-02 -8.8373667300E-02 -8.6740178151E-02 + -2.5752461502E-01 2.3551661392E-01 -2.4222953036E-01 + 7.0226993339E-02 7.5021798320E-02 1.5033065075E-01 + -8.5035954488E-01 -4.7657882838E-02 -2.2811266304E-02 + -1.3127220539E-01 1.8237138370E-01 6.3236694244E-03 + 4.1229215563E-02 -3.9295172213E-02 -4.7958146045E-02 + -3.4786201614E-01 2.3423633188E-02 -2.8891713299E-02 + -3.5717025089E-03 1.1609845806E-01 -2.6135482216E-03 + 6.8290261666E-02 4.7914908276E-02 -2.7692104014E-01 + 2.4727529898E-01 3.8606966281E-01 1.9755264565E-01 + 2.4555659959E-01 -1.9340227179E-01 -3.0997964652E-03 + 4.9906222183E-02 1.9304605737E-01 -1.8094004547E-02 + -1.1096556045E-01 -9.6829137774E-02 -8.8247166582E-02 + -3.7119368828E-02 -6.3476967754E-02 1.9696803381E-01 + 3.9657008959E-01 2.5110530905E-01 5.4046804425E-03 + -1.3241086510E-01 5.7101582133E-03 -9.9021910605E-02 + 1.3080911872E-01 1.4980997420E-02 1.6196509539E-01 + 2.6986696708E-01 -1.9242309548E-01 2.9526036129E-01 + 8.5692327653E-03 1.5329609023E-02 8.0191242414E-02 + 8.4711729649E-02 5.5877077235E-02 4.8503213413E-01 + -4.2006316304E-02 4.5315238359E-02 -1.4673684938E-01 + -8.5882576013E-02 -1.0371642707E-01 9.8416009929E-02 + 5.0550028165E-02 -4.4933760628E-02 1.5535885248E-01 + 1.1509533044E-01 1.1304575148E-02 -1.4038705936E-01 + -5.0385478565E-02 2.3492048228E-03 1.0101168366E-01 + -1.6478316128E-01 -8.9851080515E-02 1.0298602337E-01 + -2.6674888534E-01 -6.9280847609E-02 -1.1635350626E-01 + -7.6340871317E-02 1.0297010389E-01 3.4164623446E-02 + 5.5232496858E-02 8.8517917051E-02 -1.9095768141E-01 + -1.8555177203E-01 8.2980186776E-02 5.2513224470E-02 + -3.9740792751E-03 -7.7776952720E-03 1.5178493887E-01 + -1.2972475340E-01 -2.0448287199E-01 -3.5054497260E-02 + -1.4079903577E-01 1.2719350053E-01 5.1459250228E-02 + -3.5949540226E-01 -6.0243331646E-01 -3.5935284772E-01 + -1.3822211664E-02 1.8445585926E-02 -3.3615225309E-01 + -2.2274870390E-01 -4.3926299443E-02 2.8570006197E-02 + 2.2206880208E-02 -1.3205102507E-01 2.6474335929E-02 + 2.2901037755E-01 -3.1469010684E-02 -1.8777892527E-01 + -1.9572255747E-01 8.0584561584E-02 -2.5138367998E-01 + 1.5541939143E-01 1.2351560342E-01 -6.5207102339E-02 + -3.5426337028E-01 -6.5177976575E-02 -1.9169580064E-01 + 1.5220507886E-01 3.1944338130E-01 -2.3716498732E-01 + 1.0118070531E-01 -2.6586799366E-02 -2.4941248780E-01 + -1.3165813138E-02 -3.8404351612E-02 -1.0270209484E-01 + -1.3381217088E-01 -1.6645575547E-01 3.4112053265E-02 + -2.5040689596E-03 -2.4337523065E-01 -1.1767474036E-01 + 7.7387951384E-01 -2.2873515757E-01 -3.3292822696E-01 + 1.3766035571E-01 -1.7068051525E-02 -1.4318923497E-01 + 8.9856085189E-02 -9.5988227039E-02 -1.5784520822E-01 + -2.4080452909E-02 -1.3963759086E-01 3.8566795276E-01 + -2.5983970982E-02 2.1834354862E-01 1.3348149793E-01 + 2.5134059049E-01 8.8680593040E-02 4.0295066336E-01 + 2.6190900164E-01 3.4828782327E-03 6.9481806009E-02 + -2.5545561874E-01 -6.0388572491E-01 -3.9364208709E-01 + 1.7679723530E-02 6.9012196964E-02 2.6931604013E-01 + 1.1090117670E-01 1.3283995387E-01 1.7546902458E-01 + 2.2644285783E-01 1.3842409548E-01 7.3382767143E-02 +:STRIO: + -2.4138806690E+02 -8.0302037421E-02 3.3343494873E+01 + -8.0302037421E-02 -1.7836065941E+02 2.5093849812E+01 + 3.3343494873E+01 2.5093849812E+01 -2.2600137560E+02 +:STRESS: + -2.3060027874E+02 -8.9305193293E+00 -1.4721955867E+01 + -8.9305193293E+00 -2.3194776029E+02 -1.6248724575E+01 + -1.4721955867E+01 -1.6248724575E+01 -2.8444765678E+02 +:PRESIO: 2.1525003397E+02 +:PRES: 2.4899856527E+02 +:PRESIG: 2.1794065940E+02 +:MIND: +H - H: 8.2823715643E-01 +O - O: 1.9150247167E+00 +H - O: 1.0906159109E+00 +:MDSTEP: 93 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50129.7068591596 +:TEN: -2.4702460190E+01 +:KEN: 2.3518716349E-01 +:KENIG: 2.3812700303E-01 +:FEN: -2.4937647353E+01 +:UEN: -2.4700449072E+01 +:TSEN: -2.3719828110E-01 +:TENX: -2.4692901350E+01 +:R: + 1.0551305074E+01 1.9782347735E+00 2.1712618003E+00 + 4.1937050241E+00 3.1824836885E+00 1.0332621794E+01 + 1.1891376101E+01 1.7028717571E+00 7.2067710094E+00 + 8.4180726054E+00 4.9801758245E+00 7.8788385851E+00 + 4.9337878799E+00 7.9467727047E+00 1.0771734535E+01 + 4.6034573824E+00 4.8504733688E+00 1.0520965159E+01 + 1.0151361165E+01 5.7730594904E+00 9.6182444895E+00 + 5.6660600166E+00 9.5335302754E+00 1.0735047766E+01 + 1.1699069581E+01 9.7093512589E+00 8.6954302289E+00 + 8.6301262534E+00 1.3700289702E+00 1.0584040467E+01 + 3.6777192114E+00 1.9023506343E+00 4.3459888240E-01 + 9.6937286809E+00 1.6488584449E+00 8.1495479349E-01 + 4.7415369026E+00 5.2737441617E+00 3.9379054891E+00 + 8.8586725662E+00 4.9754054063E+00 2.8180050825E+00 + 3.0060588345E+00 9.8813989173E+00 1.0678771806E+01 + 1.1844530536E+01 5.5954082625E+00 1.0699599298E+00 + 3.5126469567E-01 1.5672644163E+00 2.6394549174E+00 + 5.9599816570E+00 8.7539747129E+00 3.8548927569E-01 + 2.3387609681E+00 9.8273819065E+00 6.1879007526E+00 + 7.4387732106E+00 2.3069583194E+00 3.5296032981E+00 + 4.6728396535E+00 1.7931867853E+00 5.8548221138E+00 + 3.7741359937E+00 3.7216796957E+00 4.7861753461E+00 + 4.0039883078E+00 6.6880966487E+00 3.9139584818E+00 + 9.1868676621E+00 5.4317531576E+00 7.5522554115E+00 + 1.0799281695E+01 9.3367615659E+00 6.7535168561E+00 + 3.2606211983E+00 8.3169645284E+00 7.1402220672E+00 + 5.1098210642E+00 9.5488809606E+00 5.7848025435E+00 + 3.0623717656E+00 9.0066356859E+00 4.0544266538E+00 + 1.1271321701E+01 9.8978787324E+00 5.8409359067E-01 + 9.9650460925E-01 9.3004394685E+00 6.7040137999E+00 + 2.2627405245E+00 4.2386156239E+00 7.2688609850E+00 + 2.5530376399E+00 2.7046348165E+00 8.8790983468E+00 + 8.7707664178E+00 2.0187404228E+00 9.3716568529E+00 + 7.4614202673E+00 4.9269010829E+00 1.0441603708E+01 + 7.0069302704E-01 9.2787646331E+00 7.9997543703E+00 + 1.0084687516E+01 6.5221357968E+00 7.1671193815E+00 + 1.0888612324E+00 1.0400346695E+01 1.7041962984E+00 + 8.4483433366E+00 1.6097192159E+00 1.2041354368E+00 + 5.2357184486E+00 2.9135427379E-01 1.1916426381E+01 + 9.1847846624E+00 1.0092058727E+00 3.3731859467E+00 + 2.3653453151E+00 1.1034913252E+01 2.3585533762E+00 + 7.9496715408E+00 3.2729501664E+00 1.6524680344E+00 + 4.7136539872E-03 6.0641016946E+00 3.7973992787E+00 + 7.8856268823E+00 7.2978810976E+00 1.7030212435E+00 + 1.1830324096E+01 5.8558942468E+00 6.8545681742E+00 + 9.8223876383E+00 1.7160906494E+00 5.5475193700E+00 + 2.9581390685E+00 9.7613158746E+00 5.6335138672E+00 + 8.9692072636E+00 8.4467659874E+00 1.0672003569E+01 + 3.9937247190E+00 8.9933858987E-01 9.0585155466E+00 + 3.0442164956E+00 2.9036189942E+00 5.3112758990E+00 + 1.0333643362E+01 3.0597513718E+00 7.2055347190E+00 + 1.1404370610E+01 4.0206715682E+00 6.5517536199E+00 + 6.1985633477E+00 7.2501514074E+00 5.0014367577E+00 + 5.4795668381E+00 7.1366294206E+00 6.1513700758E+00 + 3.9020743642E-01 5.4736845300E-01 7.3704169931E-01 + 3.6883570978E+00 1.1646484695E+01 2.0093525528E-01 + 7.9439334792E+00 1.1438863694E+01 1.1433766158E+01 + 1.1159177891E+01 4.6304433356E+00 4.3960550193E-01 + 3.5962503997E+00 3.9362795020E+00 1.0783862964E+00 + 7.0173125682E+00 4.1833183338E+00 2.1790646075E-01 + 2.9278594170E-01 8.3330704486E+00 7.9658745683E-01 + 2.1941268321E+00 7.6826877016E+00 8.1682281721E-01 + 7.7789937703E+00 7.2024234245E+00 6.2279945022E-02 + 2.8563177450E-02 1.1498932225E+01 5.4999281989E+00 + 4.3915931319E+00 1.1810721421E+01 4.6345565851E+00 + 7.2392632831E+00 1.9238481897E-01 5.2164241703E+00 + 1.1582600965E+01 3.7440015606E+00 4.7265625291E+00 + 3.8068564388E+00 3.5165849814E+00 2.9122026193E+00 + 8.1938566471E+00 4.7814168632E+00 5.2553969203E+00 + 6.4741078172E-01 8.1297156006E+00 5.1405000458E+00 + 4.1670846434E+00 9.2356660902E+00 3.9644927143E+00 + 7.9433542672E+00 8.4281214093E+00 4.3983314385E+00 + 2.2499222423E-01 1.1699404472E+01 1.0429752322E+01 + 5.3510198203E+00 7.7899503597E-01 7.4302700001E+00 + 9.4837698151E+00 3.7120697177E-01 7.7024513436E+00 + 1.1871597150E+01 3.2532747984E+00 8.5432842998E+00 + 3.9414678826E+00 4.7088870378E+00 7.9394917701E+00 + 7.0998909846E+00 4.1583225852E+00 9.1737915228E+00 + 7.0720549154E-01 6.4997272450E+00 8.5545729933E+00 + 4.6147328431E+00 7.7565002512E+00 8.4788252044E+00 + 7.7946188425E+00 8.1573209901E+00 8.3622073570E+00 +:V: + -6.6806993525E-03 1.6462260707E-04 1.0745808141E-02 + -6.3995829939E-04 8.5765629451E-04 -1.2014969166E-02 + 7.7593133825E-03 7.1786384291E-03 -1.3473490948E-02 + -8.9293448565E-03 3.2992005765E-03 -5.1418509950E-03 + -2.1782739430E-03 6.4466638625E-03 1.2853511961E-03 + -8.5413314929E-03 -3.3064288244E-03 -1.0861980720E-03 + 7.1580235867E-03 -7.1925547810E-03 -9.7091969531E-03 + 6.4560746043E-03 3.9402054578E-03 -5.6170512623E-03 + 9.5589837654E-03 1.5582197147E-03 -6.2295987511E-03 + -5.3311625152E-03 6.0200656754E-03 -1.0047642149E-02 + 5.7050537903E-04 7.2252402367E-03 -4.4435615052E-03 + 8.2384033458E-03 2.2843078781E-03 -1.0318500431E-02 + 1.2935540591E-02 3.7824574877E-03 -1.3955909892E-03 + 1.4031525468E-02 -2.9472353054E-03 9.2932513661E-04 + -1.3237441200E-02 1.0261399974E-02 -1.2476601283E-02 + 6.3662062838E-03 7.5299609094E-03 5.9879084305E-03 + -1.1387524662E-02 1.3032803341E-02 1.8476244033E-03 + -6.5270280200E-03 -1.0799555725E-03 -1.3445878561E-03 + 2.2305100575E-04 -9.0280546368E-03 -1.5826701335E-03 + 1.0088404083E-02 3.0662760768E-04 -9.2561618916E-03 + -1.0493761084E-05 2.0263000068E-02 7.0508977531E-03 + 7.6569355754E-03 -1.6419575573E-03 -1.2458247163E-04 + 9.9296427783E-04 1.3264329655E-02 -5.0370841441E-03 + 8.6944430909E-03 3.9589794005E-03 7.4653250775E-03 + -5.8475831175E-03 -4.4081317097E-03 -5.9506327733E-03 + -6.3015578260E-03 2.5543252205E-03 4.5323413107E-03 + -7.4065796225E-03 1.1260941154E-03 -2.8734490635E-03 + -6.9003175324E-03 -3.6898315165E-03 9.9446425239E-03 + -1.6286881901E-02 1.0014346884E-03 -7.3376956845E-05 + 1.6651442494E-02 -8.1164553753E-03 -1.7028595760E-02 + -1.7790309881E-03 6.6049763722E-03 -1.6925244678E-02 + 5.6283980211E-04 -6.4648986413E-03 2.3381785296E-04 + 5.8011119106E-03 -6.4151347082E-03 -4.8989693688E-03 + -7.5933318851E-03 -2.4159117412E-03 9.4640614875E-04 + -5.7254083552E-03 4.4065564292E-03 -9.7830494243E-03 + 7.5200785844E-03 1.2216649098E-03 -1.2044783594E-02 + 2.9171686507E-03 -8.6679446078E-03 -1.0271094905E-04 + 1.1037797076E-02 7.0498977001E-03 -3.7538537057E-03 + -5.0963317853E-03 5.8714192614E-03 -6.2455321277E-03 + -7.8045277948E-03 -4.2122890316E-03 4.9677804031E-04 + -9.5876341493E-04 -1.3350620155E-02 -9.5262889316E-04 + 2.6390654187E-03 2.0412775739E-03 1.6403270133E-03 + -2.5614654320E-03 7.3712451867E-04 1.7443142041E-03 + 1.0179695204E-02 -1.3441392849E-03 -9.4090607347E-03 + 7.0379106607E-03 4.6481759359E-03 7.1256356080E-03 + -2.7598035112E-03 8.8547317399E-03 -7.4204923540E-03 + -7.5374575005E-04 -5.8884870201E-03 -5.1473079658E-03 + 5.0980442310E-03 -7.7049716087E-03 9.9676583197E-03 + -6.8814370054E-04 -4.9824130761E-03 1.3034501028E-02 + -1.7661244624E-03 -2.3648190490E-03 -4.6238235022E-03 + 9.4694343456E-04 -1.4066773204E-03 -8.0468147408E-04 + -3.8238159172E-03 -1.0318229859E-02 5.5914559603E-05 + -7.9604969548E-03 -5.9372992634E-03 1.1657941335E-03 + -9.1811195956E-03 6.5686345663E-04 4.3554432217E-04 + 9.7413924480E-04 1.9112789141E-03 1.0684280989E-03 + -3.0385366491E-04 -2.4238711735E-03 -6.8856604603E-04 + -1.5152361060E-03 -1.7934261570E-03 -1.1761946350E-03 + -3.3578901852E-03 2.4267608342E-05 -2.5076950210E-04 + -1.4106004591E-03 1.2010879801E-03 2.5286377542E-03 + -2.8391423240E-03 9.5264938577E-05 3.5110011189E-04 + -1.8023159664E-05 -8.3704322743E-04 1.2886839455E-03 + -3.8967673941E-03 -1.2067237447E-03 1.4378527195E-03 + -2.1710681069E-03 -1.7766752796E-03 9.4988307215E-04 + 4.5803119310E-04 -8.7589882961E-04 3.2796916371E-03 + -1.3518320334E-03 -2.1320557175E-03 -1.8928585993E-03 + -1.3032540591E-03 6.9286531298E-04 1.6756248490E-03 + -7.6785204845E-04 -1.1237886313E-03 7.8654293541E-04 + 1.6642590015E-04 -1.3288733412E-03 -3.6979052803E-03 + -4.4496614500E-04 8.0103691512E-04 1.3380535362E-03 + 1.3752382724E-03 1.1635215814E-05 2.7428779705E-03 + 1.8062948737E-03 2.8329513259E-03 -1.7565486000E-03 + 3.1067890263E-03 2.3336907353E-03 -5.3503050361E-04 + 2.2307605135E-03 -9.9876336309E-04 5.3508111953E-03 + 3.7216943069E-03 1.4703590028E-03 -2.3685311901E-04 + 3.3889024969E-03 1.3582541723E-03 -4.8987843337E-04 + 6.5165643100E-04 -2.5075917197E-03 1.0756345350E-03 + 8.1144756551E-04 2.4448688839E-03 -8.1555969751E-04 + -3.3654024899E-03 -1.7104661504E-04 1.2052540862E-03 + 1.7735618826E-03 -2.8923196015E-03 1.4941216863E-03 + 1.5287200306E-03 -1.0392609544E-04 1.1796549373E-03 + -6.1524479935E-05 5.5513472915E-04 2.4082763101E-04 +:F: + -1.3476466168E-01 6.7219520008E-02 4.6395145556E-02 + -2.1977619461E-01 -3.6036852578E-02 -2.3731246491E-02 + -1.5491448254E-01 -4.9838550261E-02 -1.4537838813E-01 + 9.3416052862E-02 4.4734040077E-02 -1.0802423129E-01 + -2.0757875792E-01 -2.0579915958E-01 2.9910289722E-03 + -2.3844477364E-02 1.7388350657E-01 -1.8752894988E-02 + 2.4976414492E-03 -8.9585002817E-03 -4.4423872897E-02 + -6.4534859043E-02 1.9336875603E-01 -7.2165484731E-02 + -1.8425707495E-01 1.6736944273E-02 1.8333065510E-01 + -5.2907736242E-02 -2.3808963441E-01 2.0466758938E-01 + 7.8442849554E-02 2.9786139016E-02 4.8995899060E-02 + 1.1183422031E-01 -2.3942175116E-03 4.8298602517E-02 + 2.5120919573E-02 8.8417204928E-02 -1.3366038669E-03 + 5.6654044690E-02 9.9169940080E-02 -1.7863556599E-04 + 6.2662734397E-03 -1.2335090794E-01 -7.7821904055E-02 + 2.9978186697E-01 4.4467374180E-01 3.9264994097E-01 + 2.2542708227E-02 2.3141164575E-02 -2.8343800711E-02 + 4.7445128335E-02 -1.4969797386E-01 2.1396985044E-01 + 2.9962891397E-02 -6.1440002480E-02 1.0839147945E-01 + 1.1522998185E-01 -9.9312371758E-02 -5.2460756318E-03 + 5.2328958715E-02 -8.6764172709E-02 -1.7323656655E-01 + 1.0363996206E-01 1.2665847963E-01 1.4280736804E-01 + -6.5559627967E-02 9.4464967406E-02 5.2333787843E-02 + 2.3789670437E-01 -1.3088393992E-02 -3.6543920534E-02 + 7.9979242116E-02 -8.6881962736E-02 -8.0512297111E-02 + -2.6403389205E-01 2.3678016816E-01 -2.5102421804E-01 + 7.1003185055E-02 7.9239850464E-02 1.6325300373E-01 + -8.3183499011E-01 -6.6732487769E-02 2.2552282088E-02 + -1.0017925858E-01 1.6462841495E-01 1.1807389564E-02 + 3.8353772611E-02 -3.1323697103E-02 -1.5280783025E-03 + -3.2630321051E-01 2.3898861109E-02 -2.0725930055E-02 + -4.9196965439E-03 1.2504161943E-01 -1.6054202354E-02 + 7.2442907537E-02 4.4789358241E-02 -2.9261099485E-01 + 2.3355861673E-01 3.8986259795E-01 2.0256981623E-01 + 2.4953981681E-01 -1.9700531996E-01 -4.2023921060E-02 + 4.9884481639E-02 1.9315149003E-01 -2.3856728443E-02 + -1.2673470713E-01 -1.0133712078E-01 -9.9720584994E-02 + -4.3177191842E-02 -6.5897858052E-02 2.0876733869E-01 + 3.8679660123E-01 2.5614778590E-01 1.1594285382E-03 + -1.2689355638E-01 3.2262628125E-03 -9.5814471587E-02 + 1.4847249358E-01 1.4777043515E-02 1.7059368547E-01 + 2.6984703788E-01 -1.9071472883E-01 2.8567179327E-01 + 1.4387040424E-02 1.3940920478E-02 8.1867472247E-02 + 1.0136604468E-01 5.7370324007E-02 5.2507277206E-01 + -4.4279398423E-02 2.7814758693E-02 -1.6483156750E-01 + -8.3230111264E-02 -9.4025171973E-02 9.4526922698E-02 + 3.8410579059E-02 -4.7089087509E-02 1.7457042457E-01 + 1.2856521606E-01 2.4195535447E-02 -1.4272944317E-01 + -3.0083787682E-02 -1.3103754790E-03 7.7689856319E-02 + -1.7494512690E-01 -8.2610241306E-02 8.7653872088E-02 + -2.6588524639E-01 -6.9649880270E-02 -1.1199657987E-01 + -6.9957321958E-02 1.1511330834E-01 2.7853165097E-02 + 7.0564960154E-02 1.0499582710E-01 -2.0457166594E-01 + -1.9911600334E-01 8.8315681933E-02 5.0442082340E-02 + -1.3439462373E-02 -1.5173903782E-03 1.6514803752E-01 + -1.1990132356E-01 -1.9302406939E-01 -2.8734458974E-02 + -1.3779640257E-01 1.4510292841E-01 3.8977820896E-02 + -3.3753849892E-01 -5.6066171582E-01 -3.4074650333E-01 + -1.3808268770E-02 2.0297648380E-02 -3.3754683579E-01 + -2.1803790651E-01 -5.0041104236E-02 3.2422943445E-02 + 5.3991624180E-03 -1.0791801097E-01 2.4357321740E-02 + 2.2314341009E-01 -3.9963390308E-02 -1.7949420009E-01 + -2.2625074434E-01 6.7258891327E-02 -2.8280190831E-01 + 1.5606065608E-01 1.1807400047E-01 -6.3920980386E-02 + -3.5189848892E-01 -4.4169714137E-02 -1.7928998830E-01 + 1.6049555382E-01 3.2268912139E-01 -2.3105572296E-01 + 9.7233619167E-02 -3.1659394755E-02 -2.5287569071E-01 + -1.3576396711E-02 -3.0502644698E-02 -8.1205765783E-02 + -1.2407009986E-01 -1.6223385813E-01 4.0773488520E-02 + -1.7307157547E-02 -2.6918578551E-01 -1.4137585511E-01 + 7.6038209994E-01 -2.1347120819E-01 -3.8067659465E-01 + 1.2165136239E-01 -2.7524986577E-02 -1.4199601614E-01 + 8.1587051156E-02 -1.0427877984E-01 -1.6432547269E-01 + -4.7612251795E-02 -1.2877632492E-01 3.8823348328E-01 + -3.2441974499E-02 2.1736070864E-01 1.4045388603E-01 + 2.5190051507E-01 8.5762641409E-02 4.0903132113E-01 + 2.4082694636E-01 -7.6437540033E-03 7.6765046118E-02 + -2.3786385321E-01 -6.0974758637E-01 -4.0138734806E-01 + 2.2749223177E-02 7.6407297476E-02 2.9011229462E-01 + 1.0754467928E-01 1.3554458553E-01 1.7767209748E-01 + 2.2604772268E-01 1.3762635139E-01 7.5787256866E-02 +:STRIO: + -2.4452976515E+02 -6.8030916122E-01 3.2677658129E+01 + -6.8030916122E-01 -1.7853907822E+02 2.4698819386E+01 + 3.2677658129E+01 2.4698819386E+01 -2.2553230092E+02 +:STRESS: + -2.3279028722E+02 -8.3686759213E+00 -1.6405481381E+01 + -8.3686759213E+00 -2.2969752412E+02 -1.5237248093E+01 + -1.6405481381E+01 -1.5237248093E+01 -2.8320346149E+02 +:PRESIO: 2.1620038143E+02 +:PRES: 2.4856375761E+02 +:PRESIG: 2.1890288620E+02 +:MIND: +H - H: 8.3386975633E-01 +O - O: 1.8929819600E+00 +H - O: 1.1317833635E+00 +:MDSTEP: 94 +:MDTM: 19.09 +:TWIST: 0 +:TEL: 50000 +:TIO: 50309.8768773215 +:TEN: -2.4706493204E+01 +:KEN: 2.3603244422E-01 +:KENIG: 2.3898284978E-01 +:FEN: -2.4942525648E+01 +:UEN: -2.4704743846E+01 +:TSEN: -2.3778180172E-01 +:TENX: -2.4697268466E+01 +:R: + 1.0523355627E+01 1.9790722177E+00 2.2158215328E+00 + 4.1905461956E+00 3.1859476429E+00 1.0282864726E+01 + 1.1923113165E+01 1.7324513360E+00 7.1506973947E+00 + 8.3813523793E+00 4.9939276133E+00 7.8573170688E+00 + 4.9242939540E+00 7.9729613489E+00 1.0777058557E+01 + 4.5680693061E+00 4.8372005215E+00 1.0516428280E+01 + 1.0180977282E+01 5.7432854914E+00 9.5779774524E+00 + 5.6926163890E+00 9.5502796371E+00 1.0711643971E+01 + 1.1738182972E+01 9.7158360387E+00 8.6700872126E+00 + 8.6079499059E+00 1.3943777655E+00 1.0542953170E+01 + 3.6802617770E+00 1.9323083191E+00 4.1633142318E-01 + 9.7280684468E+00 1.6583022753E+00 7.7238309134E-01 + 4.7951052953E+00 5.2895966943E+00 3.9321292939E+00 + 8.9168480695E+00 4.9634445209E+00 2.8218489681E+00 + 2.9513146371E+00 9.9235597267E+00 1.0626979225E+01 + 1.1871563117E+01 5.6275921428E+00 1.0956437768E+00 + 3.0421085661E-01 1.6212305438E+00 2.6470319383E+00 + 5.9330919975E+00 8.7491588759E+00 3.8042519864E-01 + 2.3397533941E+00 9.7898929171E+00 6.1816060718E+00 + 7.4807737029E+00 2.3079955792E+00 3.4913015007E+00 + 4.6729180424E+00 1.8768059626E+00 5.8835860585E+00 + 3.8060513532E+00 3.7151822803E+00 4.7859923816E+00 + 4.0079432696E+00 6.7431865311E+00 3.8932435908E+00 + 9.2233873252E+00 5.4480996422E+00 7.5830518592E+00 + 1.0775278392E+01 9.3183244057E+00 6.7287137205E+00 + 3.2339392504E+00 8.3280820180E+00 7.1583865480E+00 + 5.0793478319E+00 9.5537236625E+00 5.7732960430E+00 + 3.0318913698E+00 8.9912167876E+00 4.0956167419E+00 + 1.1203715250E+01 9.9024045066E+00 5.8381753745E-01 + 1.0654752216E+00 9.2667915517E+00 6.6335687465E+00 + 2.2546217940E+00 4.2659937856E+00 7.1987987759E+00 + 2.5553544655E+00 2.6781827744E+00 8.8800282047E+00 + 8.7949322547E+00 1.9923074463E+00 9.3507104209E+00 + 7.4305528598E+00 4.9178147025E+00 1.0445990159E+01 + 6.7758977947E-01 9.2965345162E+00 7.9591874167E+00 + 1.0115911626E+01 6.5276389771E+00 7.1172386894E+00 + 1.1006335840E+00 1.0364254495E+01 1.7035393140E+00 + 8.4939024441E+00 1.6387288595E+00 1.1890929391E+00 + 5.2155369479E+00 3.1623852979E-01 1.1890593442E+01 + 9.1522046404E+00 9.9178857797E-01 3.3750179355E+00 + 2.3617248142E+00 1.0979720681E+01 2.3550097397E+00 + 7.9612165362E+00 3.2809503387E+00 1.6599184224E+00 + 1.1994748461E+01 6.0671833756E+00 3.8048054623E+00 + 7.9279727458E+00 7.2924543835E+00 1.6653212972E+00 + 1.1859334471E+01 5.8751869066E+00 6.8836608470E+00 + 9.8107775499E+00 1.7525008087E+00 5.5170433381E+00 + 2.9551104816E+00 9.7368476088E+00 5.6126275292E+00 + 8.9905953764E+00 8.4149494622E+00 1.0712904165E+01 + 3.9908080817E+00 8.7872499520E-01 9.1126156614E+00 + 3.0365034478E+00 2.8936442647E+00 5.2923527356E+00 + 1.0336941685E+01 3.0537703139E+00 7.2019453488E+00 + 1.1388389958E+01 3.9782564996E+00 6.5520497489E+00 + 6.1657977282E+00 7.2258352066E+00 5.0057831008E+00 + 5.4411242240E+00 7.1395521996E+00 6.1532891805E+00 + 3.9423318061E-01 5.5527431783E-01 7.4150981150E-01 + 3.6870650269E+00 1.1636401409E+01 1.9807847288E-01 + 7.9376250888E+00 1.1431487417E+01 1.1428912062E+01 + 1.1145188543E+01 4.6303794453E+00 4.3846831332E-01 + 3.5904111804E+00 3.9412539409E+00 1.0887475058E+00 + 7.0055041177E+00 4.1836977501E+00 2.1936834235E-01 + 2.9271296802E-01 8.3295762655E+00 8.0192543991E-01 + 2.1780726158E+00 7.6776841872E+00 8.2271813102E-01 + 7.7699465088E+00 7.1950936317E+00 6.6126424977E-02 + 3.0503623038E-02 1.1495343526E+01 5.5134764361E+00 + 4.3858979553E+00 1.1801888891E+01 4.6266739412E+00 + 7.2339191914E+00 1.9534551635E-01 5.2232879586E+00 + 1.1579453112E+01 3.7393435537E+00 4.7297420951E+00 + 3.8075409080E+00 3.5110789478E+00 2.8968818518E+00 + 8.1919796206E+00 4.7846829445E+00 5.2609439386E+00 + 6.5309460262E-01 8.1296848586E+00 5.1518049732E+00 + 4.1747794659E+00 9.2473224960E+00 3.9571149311E+00 + 7.9562416390E+00 8.4377670275E+00 4.3960765941E+00 + 2.3424402562E-01 1.1695242374E+01 1.0451838656E+01 + 5.3664012505E+00 7.8503967782E-01 7.4294039741E+00 + 9.4977790440E+00 3.7688929425E-01 7.7004660373E+00 + 1.1874366639E+01 3.2429268751E+00 8.5478536818E+00 + 3.9448951282E+00 4.7189983874E+00 7.9361405702E+00 + 7.0858997661E+00 4.1574363642E+00 9.1786596394E+00 + 7.1454877820E-01 6.4877850924E+00 8.5608386700E+00 + 4.6210881480E+00 7.7561100597E+00 8.4837570937E+00 + 7.7944305700E+00 8.1596577186E+00 8.3632257849E+00 +:V: + -6.7618329041E-03 2.1641943747E-04 1.0808343710E-02 + -7.6770097126E-04 8.0862073107E-04 -1.2031431035E-02 + 7.7158587477E-03 7.1025771583E-03 -1.3570771425E-02 + -9.0490387811E-03 3.2352657842E-03 -5.1591178150E-03 + -2.3125405449E-03 6.3171763367E-03 1.3067298092E-03 + -8.5707998901E-03 -3.1814422989E-03 -1.0847620177E-03 + 7.1617630063E-03 -7.1917601195E-03 -9.7128819463E-03 + 6.4265505270E-03 4.0769690115E-03 -5.6691600098E-03 + 9.3859501831E-03 1.5907168686E-03 -6.0730499428E-03 + -5.3631169592E-03 5.8849223160E-03 -9.8944417413E-03 + 6.0458324270E-04 7.2342484708E-03 -4.4426187467E-03 + 8.3559237569E-03 2.2846929022E-03 -1.0340844424E-02 + 1.2992299993E-02 3.8692743510E-03 -1.3854594075E-03 + 1.4076701118E-02 -2.8819911233E-03 9.2845396466E-04 + -1.3244727934E-02 1.0185508587E-02 -1.2551090733E-02 + 6.6865510212E-03 7.9782322220E-03 6.3560204291E-03 + -1.1359883546E-02 1.3062224413E-02 1.8682280757E-03 + -6.5229220546E-03 -1.1491596247E-03 -1.2001972352E-03 + 2.8540693231E-05 -8.9777001981E-03 -1.2478237243E-03 + 1.0141633961E-02 2.5749620376E-04 -9.2652706025E-03 + 1.1685556745E-05 2.0260903922E-02 6.9514212033E-03 + 7.7634084051E-03 -1.5097400363E-03 1.9975856902E-05 + 9.4579723864E-04 1.3304207367E-02 -5.0171424202E-03 + 9.0137088077E-03 4.0415150930E-03 7.4033222238E-03 + -5.8530141456E-03 -4.4614128477E-03 -5.9958559489E-03 + -6.4647273246E-03 2.6793818023E-03 4.4008982975E-03 + -7.3155270140E-03 1.1663549217E-03 -2.7254486621E-03 + -8.0571766508E-03 -3.9008627299E-03 9.9866338715E-03 + -1.6414004378E-02 1.1273977485E-03 -7.2307423146E-05 + 1.6657776794E-02 -8.1323991638E-03 -1.7018319298E-02 + -1.9910098029E-03 6.6168511437E-03 -1.6975222393E-02 + 5.5521859973E-04 -6.4276583000E-03 2.4400232752E-04 + 5.8516143692E-03 -6.3605963025E-03 -5.0980693575E-03 + -7.4023916760E-03 -2.0821146452E-03 1.1564227984E-03 + -5.5377349930E-03 4.2858172575E-03 -9.7650909575E-03 + 7.5604650281E-03 1.3818266996E-03 -1.2087733079E-02 + 2.8457124759E-03 -8.7144993247E-03 -1.1741295418E-04 + 1.0954725601E-02 6.9878497241E-03 -3.6183674125E-03 + -4.7837426210E-03 6.0470569126E-03 -6.2642231153E-03 + -7.8673785554E-03 -4.2307595726E-03 4.4637808069E-04 + -8.7020792684E-04 -1.3338349440E-02 -8.3168198759E-04 + 2.7983641699E-03 1.9360892876E-03 1.8416920186E-03 + -2.5562391301E-03 7.4876206079E-04 1.7765055894E-03 + 1.0260363535E-02 -1.3030376053E-03 -8.9823341168E-03 + 7.0153422102E-03 4.6786149042E-03 7.0039817499E-03 + -2.8178013136E-03 8.8019993547E-03 -7.3882823679E-03 + -4.9747633763E-04 -5.8927822983E-03 -5.2073112535E-03 + 5.2010012179E-03 -7.6764884739E-03 9.8821322380E-03 + -7.2507286504E-04 -4.9898149113E-03 1.3096444448E-02 + -1.9513082418E-03 -2.4865423411E-03 -4.5043136193E-03 + 7.0346249957E-04 -1.4670836961E-03 -8.5998211185E-04 + -3.8479483543E-03 -1.0210102827E-02 6.2107470451E-05 + -7.9012665539E-03 -5.9001696119E-03 1.0199511561E-03 + -9.3137099761E-03 6.8195486140E-04 4.9827847988E-04 + 9.7300363125E-04 1.9224956828E-03 1.0915559623E-03 + -3.1517386323E-04 -2.4436053738E-03 -6.8907796243E-04 + -1.5261195809E-03 -1.7892572606E-03 -1.1719919424E-03 + -3.4006715243E-03 -4.4294137542E-05 -2.9522212819E-04 + -1.4247570882E-03 1.2200803021E-03 2.4514301609E-03 + -2.8622369767E-03 8.3007792036E-05 3.7112370839E-04 + -5.7009012750E-05 -8.3952776140E-04 1.2902613428E-03 + -3.8404128067E-03 -1.2266648410E-03 1.4248396654E-03 + -2.1840495905E-03 -1.7669993445E-03 9.1905114565E-04 + 4.6924474276E-04 -8.6110759352E-04 3.2696909409E-03 + -1.3882955459E-03 -2.1166212752E-03 -1.9175281060E-03 + -1.2778904097E-03 7.1167599385E-04 1.6517837948E-03 + -7.5436674227E-04 -1.1265663368E-03 7.5509096564E-04 + 1.7082888461E-04 -1.3504649398E-03 -3.6637953061E-03 + -4.6032261984E-04 7.8690482110E-04 1.3369284712E-03 + 1.3669103832E-03 -2.2007250458E-05 2.7186011834E-03 + 1.9527525138E-03 2.8191061219E-03 -1.8184777191E-03 + 3.1239398424E-03 2.3370573676E-03 -5.4940415134E-04 + 2.2365357658E-03 -1.0102298297E-03 5.3212595522E-03 + 3.7202495289E-03 1.4627656909E-03 -1.9081308120E-04 + 3.3842465440E-03 1.3675634922E-03 -4.7644104720E-04 + 6.7435163646E-04 -2.5079013176E-03 1.1211499995E-03 + 8.3036280368E-04 2.4441118300E-03 -8.1531072042E-04 + -3.3903369745E-03 -2.2976938383E-04 1.1489927712E-03 + 1.7808267901E-03 -2.8817328338E-03 1.5263570089E-03 + 1.5331507230E-03 -8.9211131575E-05 1.1974416827E-03 + -3.9056159799E-05 5.7089385675E-04 2.4441078700E-04 +:F: + -5.1463283111E-03 2.4699894330E-02 5.7898303067E-02 + -6.7695742526E-03 -5.1624578123E-02 2.0978465203E-03 + 7.2795087472E-02 -8.9842782520E-02 -1.8915471619E-02 + -3.0040965848E-01 -1.6041293849E-01 8.0605615035E-02 + -2.9582865067E-02 -2.8336970103E-02 3.4176368466E-02 + -2.3097744801E-02 5.0266222823E-02 2.1992494079E-02 + -3.8972863041E-04 1.4927845757E-02 4.4029194036E-02 + 7.9906807928E-03 4.7112583424E-02 -1.6853185515E-02 + -1.2921632732E-01 4.0011068041E-02 9.8745778782E-02 + -4.8537550400E-04 -5.8244987733E-03 7.3879265738E-02 + -1.8260642673E-02 -1.8360091403E-02 -4.4505326422E-02 + 9.1735670888E-02 1.6308219375E-03 -8.1457310652E-02 + 6.7522912509E-02 6.3427375582E-02 2.0220970295E-02 + 1.4715297235E-02 1.8612236540E-02 -1.9579757069E-03 + -1.0824251869E-02 -1.7981982849E-02 -4.6612439903E-02 + 2.6531781733E-01 3.4696653835E-01 2.5755412914E-01 + 3.3780935898E-02 2.0870978733E-02 6.3778134754E-02 + -3.6014533635E-02 2.7432388939E-02 4.3410637621E-02 + -3.7567679714E-01 1.5662171755E-01 4.8750905548E-01 + -2.7052730261E-02 1.1829824747E-02 -5.0715981363E-03 + -1.2917900567E-02 7.0200549247E-02 -7.9640767523E-03 + 8.0670925012E-02 1.0928335864E-01 1.1409802372E-01 + -1.8867866489E-02 -3.2021965166E-02 -1.3713028442E-02 + 3.2381068533E-01 1.5721507209E-01 -7.8342485175E-02 + -8.5922868975E-02 -4.9856360484E-03 3.9381025293E-03 + -2.1864742990E-02 -1.6219612861E-02 1.4626914791E-02 + 9.5456619952E-02 -8.4248973867E-03 1.0150947880E-01 + -1.2191015721E+00 -3.0585354286E-01 4.5749369928E-02 + -1.1535005793E-01 5.8526597083E-02 -9.8607305307E-03 + -3.7651179100E-02 8.1404598414E-03 3.0575619204E-02 + -4.9177125320E-02 -6.9870142505E-03 -5.7341305741E-02 + -8.9769897175E-03 -5.4782915184E-02 3.4000072871E-02 + 1.3605355006E-02 5.6170048138E-02 -5.8011517395E-02 + 1.1048268376E-01 2.0470167671E-01 1.6995206965E-01 + 8.7513909728E-02 -2.0295529956E-02 8.0128427057E-02 + 1.7102165328E-02 9.0622413019E-02 -4.4816433552E-02 + -2.0648213401E-03 2.4119083252E-02 7.3665665529E-02 + -1.1140400691E-01 -4.8805479521E-02 3.4320086320E-02 + 1.7178749206E-01 5.2174679964E-02 -3.0408919389E-02 + 2.0176402878E-02 -3.3372456681E-02 5.9576844524E-03 + 9.4652287693E-03 1.5483012706E-02 4.4887666184E-02 + 1.1495437303E-02 2.5407727881E-03 7.1039634804E-02 + -3.4787833747E-03 6.2675935314E-03 -2.5780614866E-02 + 3.5501299082E-02 1.6503799784E-02 2.3902391711E-01 + -2.7589234840E-04 2.3318686863E-02 -5.5817271707E-02 + -1.8061703100E-02 -5.2714454321E-03 -3.2599783710E-02 + 4.1736257766E-01 4.3189184720E-02 -2.7791241084E-01 + 5.1120753345E-02 3.1290632097E-02 -1.5534591590E-02 + -3.5089580671E-02 -8.6828543656E-03 2.4101342258E-02 + -1.5293856280E-01 -1.3214837619E-01 1.2760065859E-01 + -1.6728995527E-01 -3.6778476054E-02 1.4257771583E-02 + 2.9505888056E-02 8.3526357975E-02 -1.6886092991E-02 + 3.9709589885E-02 -3.5268088251E-02 -5.5275828338E-02 + -3.0630277910E-02 -4.4153794699E-02 6.0737231507E-02 + -7.4907444036E-03 1.5019908940E-01 1.5587723194E-01 + -3.8331019697E-02 -7.3283888862E-02 2.4975673942E-02 + -8.1750000376E-03 -7.7240183184E-02 2.6255067824E-02 + -2.4933200884E-01 -4.0707129820E-01 -2.8535048075E-01 + -1.7888378995E-01 2.4169504813E-01 -7.6481058487E-01 + -9.3605805851E-02 -1.2342333022E-01 2.4840251023E-01 + -5.5551518725E-01 7.7067061494E-02 -8.5821025055E-03 + 5.9180231340E-01 -2.3539097545E-01 -1.1396233425E-02 + 5.3971294587E-02 7.8240290318E-02 -1.5710981266E-01 + -1.0949308680E-04 9.5083305635E-02 -9.3726952181E-02 + -1.5590608194E-01 2.7272741945E-01 -1.5934271450E-01 + 2.0402114258E-01 -6.0701795523E-02 -1.1384693145E-01 + 9.6949266914E-02 -1.8857533080E-03 -1.9496452209E-01 + 7.4877947166E-02 -2.6753039789E-01 5.8121263810E-01 + -9.0415864901E-02 -4.1244170136E-02 -6.3386577921E-02 + -1.0714644810E-01 -2.0566838836E-01 -2.1504828730E-01 + 1.2974803700E+00 3.8144548389E-03 -4.8448655689E-01 + 1.0475988144E-01 6.3291631090E-02 -5.8165987564E-02 + -1.1309492042E-02 -5.2520032234E-02 -2.7966961114E-01 + 8.4890487658E-03 1.4211008720E-02 2.6272105656E-01 + -5.0325390217E-02 -9.2815165262E-02 5.1653531195E-02 + 6.5116470467E-02 -7.7510080369E-02 2.2791354340E-01 + 2.2039113727E-02 -1.5346734298E-02 -6.9146133029E-02 + -9.7096458317E-02 -2.1814498524E-01 -3.9869434548E-01 + 7.0853116350E-02 8.7562024397E-02 1.5730368577E-01 + -5.2709166714E-02 7.2650582702E-02 6.7414196411E-02 + 9.1357015514E-02 8.1987714311E-02 -2.6430432563E-02 +:STRIO: + -2.4739363439E+02 -1.7794420214E+00 3.2544262713E+01 + -1.7794420214E+00 -1.7867135360E+02 2.4615090935E+01 + 3.2544262713E+01 2.4615090935E+01 -2.2486727864E+02 +:STRESS: + -2.7115200196E+02 -1.5788024868E+01 4.7382178438E+00 + -1.5788024868E+01 -2.4360428046E+02 -1.1871582909E+01 + 4.7382178438E+00 -1.1871582909E+01 -2.9587758106E+02 +:PRESIO: 2.1697742221E+02 +:PRES: 2.7021128783E+02 +:PRESIG: 2.1968963999E+02 +:MIND: +H - H: 8.3977064242E-01 +O - O: 1.8712417419E+00 +H - O: 1.1793922526E+00 +:MDSTEP: 95 +:MDTM: 0.13 +:TWIST: 0 +:TEL: 50000 +:TIO: 50274.128551361 +:TEN: -2.4702059037E+01 +:KEN: 2.3586472835E-01 +:KENIG: 2.3881303746E-01 +:FEN: -2.4937923765E+01 +:UEN: -2.4700141964E+01 +:TSEN: -2.3778180172E-01 +:TENX: -2.4692021137E+01 +:R: + 1.0495396382E+01 1.9800241889E+00 2.2606281548E+00 + 4.1873574616E+00 3.1891695868E+00 1.0233142617E+01 + 1.1955172940E+01 1.7615978159E+00 7.0945641438E+00 + 8.3432526673E+00 5.0069258906E+00 7.8361815820E+00 + 4.9146671595E+00 7.9990048538E+00 1.0782538936E+01 + 4.5325916548E+00 4.8241683300E+00 1.0511996049E+01 + 1.0210576589E+01 5.7135960424E+00 9.5379357138E+00 + 5.7191965016E+00 9.5672397750E+00 1.0688173594E+01 + 1.1776675195E+01 9.7225037429E+00 8.6452165839E+00 + 8.5857825293E+00 1.4186871243E+00 1.0502230505E+01 + 3.6827180717E+00 1.9621653876E+00 3.9786609036E-01 + 9.7628177536E+00 1.6677489133E+00 7.2945385150E-01 + 4.8489608076E+00 5.3057363848E+00 3.9264501302E+00 + 8.9750625975E+00 4.9515763121E+00 2.8256817949E+00 + 2.8965477861E+00 9.9656155000E+00 1.0574995941E+01 + 1.1899816776E+01 5.6613744778E+00 1.1225132525E+00 + 2.5733805832E-01 1.6752664755E+00 2.6549019403E+00 + 5.9060483459E+00 8.7444731454E+00 3.7556571529E-01 + 2.3389969504E+00 9.7531518153E+00 6.1775834033E+00 + 7.5226270258E+00 2.3090873688E+00 3.4529954959E+00 + 4.6729362729E+00 1.9607095039E+00 5.9122983736E+00 + 3.8383259867E+00 3.7091967504E+00 4.7863405120E+00 + 4.0118084192E+00 6.7980994894E+00 3.8724753702E+00 + 9.2613954823E+00 5.4651695145E+00 7.6134681131E+00 + 1.0750887366E+01 9.2998733791E+00 6.7039414723E+00 + 3.2071690571E+00 8.3391183931E+00 7.1766099031E+00 + 5.0493342775E+00 9.5585247034E+00 5.7622677854E+00 + 2.9957528160E+00 8.9743822814E+00 4.1369988857E+00 + 1.1135606204E+01 9.9072003666E+00 5.8349573304E-01 + 1.1342356831E+00 9.2331985585E+00 6.5633016616E+00 + 2.2462783086E+00 4.2933255666E+00 7.1285051837E+00 + 2.5576283398E+00 2.6514891722E+00 8.8811158251E+00 + 8.8191491727E+00 1.9661492655E+00 9.3295046152E+00 + 7.4002152597E+00 4.9096855871E+00 1.0451165330E+01 + 6.5490551309E-01 9.3142009474E+00 7.9190139162E+00 + 1.0147199517E+01 6.5335611195E+00 7.0671746843E+00 + 1.1123903648E+00 1.0328292821E+01 1.7032254958E+00 + 8.5389200168E+00 1.6674966767E+00 1.1742177812E+00 + 5.1961651507E+00 3.4135300127E-01 1.1864632064E+01 + 9.1197350156E+00 9.7422479052E-01 3.3768767233E+00 + 2.3581501970E+00 1.0924628115E+01 2.3516768010E+00 + 7.9728091843E+00 3.2889582844E+00 1.6676956499E+00 + 1.1984175197E+01 6.0702926649E+00 3.8120879148E+00 + 7.9704623862E+00 7.2871072247E+00 1.6287528379E+00 + 1.1888328872E+01 5.8945783199E+00 6.9124790191E+00 + 9.7990892831E+00 1.7888679977E+00 5.4864310221E+00 + 2.9540257975E+00 9.7125927320E+00 5.5904583875E+00 + 9.0122105702E+00 8.3832946722E+00 1.0753711752E+01 + 3.9877296174E+00 8.5808142965E-01 9.1668005465E+00 + 3.0280825431E+00 2.8830595791E+00 5.2740329968E+00 + 1.0339459784E+01 3.0476211208E+00 7.1984241507E+00 + 1.1372554716E+01 3.9362516337E+00 6.5522671415E+00 + 6.1332335056E+00 7.2013671845E+00 5.0098699940E+00 + 5.4025585258E+00 7.1422680107E+00 6.1554899792E+00 + 3.9825249769E-01 5.6326417535E-01 7.4606698382E-01 + 3.6857511537E+00 1.1626280295E+01 1.9523776942E-01 + 7.9313151034E+00 1.1424069623E+01 1.1424075807E+01 + 1.1131060205E+01 4.6300770995E+00 4.3716452428E-01 + 3.5844701167E+00 3.9463674610E+00 1.0986553943E+00 + 6.9936468067E+00 4.1840046650E+00 2.2097501351E-01 + 2.9231457553E-01 8.3261290025E+00 8.0725569200E-01 + 2.1623732441E+00 7.6725452998E+00 8.2860378292E-01 + 7.7609354484E+00 7.1878133886E+00 6.9878912327E-02 + 3.2443021870E-02 1.1491812351E+01 5.5269629017E+00 + 4.3801143230E+00 1.1793220615E+01 4.6187019360E+00 + 7.2286973342E+00 1.9826915156E-01 5.2300815724E+00 + 1.1576363653E+01 3.7346868007E+00 4.7328058286E+00 + 3.8082688989E+00 3.5054189663E+00 2.8819093534E+00 + 8.1900505733E+00 4.7879232084E+00 5.2664510121E+00 + 6.5871277221E-01 8.1295336386E+00 5.1629781871E+00 + 4.1832305375E+00 9.2589752339E+00 3.9494570411E+00 + 7.9691838599E+00 8.4474448415E+00 4.3937888141E+00 + 2.4348451625E-01 1.1691051614E+01 1.0473749957E+01 + 5.3817798652E+00 7.9108958447E-01 7.4286923051E+00 + 9.5117516950E+00 3.8251436234E-01 7.6985119982E+00 + 1.1877172874E+01 3.2325387815E+00 8.5525542760E+00 + 3.9483335503E+00 4.7290956257E+00 7.9327505571E+00 + 7.0718587473E+00 4.1564227889E+00 9.1832917106E+00 + 7.2192985657E-01 6.4759002864E+00 8.5671933323E+00 + 4.6274093544E+00 7.7557626291E+00 8.4887259811E+00 + 7.7942959155E+00 8.1620412973E+00 8.3642282125E+00 +:V: + -6.8352329861E-03 2.7560667397E-04 1.0835292308E-02 + -8.6831936000E-04 7.2452409529E-04 -1.2025643934E-02 + 7.6921232873E-03 7.0012387892E-03 -1.3664259812E-02 + -9.1951943089E-03 3.1763369734E-03 -5.1765694235E-03 + -2.4624395869E-03 6.2118650288E-03 1.3225271046E-03 + -8.5675715521E-03 -3.0684934130E-03 -1.0654061551E-03 + 7.1609224652E-03 -7.1570215418E-03 -9.6807307908E-03 + 6.4003005949E-03 4.2075626963E-03 -5.6995977407E-03 + 9.2003096450E-03 1.6512554529E-03 -5.9244911434E-03 + -5.4024253932E-03 5.7511437573E-03 -9.7339927389E-03 + 6.2772917932E-04 7.2400617512E-03 -4.4645799684E-03 + 8.4502775998E-03 2.2739452394E-03 -1.0350092637E-02 + 1.3007628699E-02 3.9512777948E-03 -1.3657479030E-03 + 1.4088990434E-02 -2.7919337423E-03 9.1678174776E-04 + -1.3218228600E-02 1.0095732280E-02 -1.2589495133E-02 + 6.9752116614E-03 8.3324887022E-03 6.6394337610E-03 + -1.1308648434E-02 1.3066617532E-02 1.9265509817E-03 + -6.5113759059E-03 -1.1703249461E-03 -1.0506982512E-03 + -1.4885510095E-04 -8.8576522765E-03 -9.0754017372E-04 + 1.0178993310E-02 2.0286028180E-04 -9.2279250927E-03 + 2.7333291680E-05 2.0228925164E-02 6.8876482962E-03 + 7.8535941037E-03 -1.3658408726E-03 1.9480664322E-04 + 9.0714053329E-04 1.3282591211E-02 -5.0353962238E-03 + 9.2908595236E-03 4.1271829503E-03 7.3252700843E-03 + -5.8803494360E-03 -4.4953758970E-03 -6.0063471401E-03 + -6.5731580717E-03 2.7572456224E-03 4.2773997618E-03 + -7.1534671490E-03 1.1623271076E-03 -2.5448178520E-03 + -9.1125964442E-03 -4.1475492263E-03 1.0013186365E-02 + -1.6495709909E-02 1.2339851090E-03 -6.1377645317E-05 + 1.6613587118E-02 -8.0924331698E-03 -1.6892909074E-02 + -2.1487338517E-03 6.5721619801E-03 -1.6995364003E-02 + 5.6059889637E-04 -6.3885356760E-03 2.4102298422E-04 + 5.8797183155E-03 -6.3108450155E-03 -5.3023176496E-03 + -7.2187289298E-03 -1.7954222332E-03 1.3358685213E-03 + -5.3591112027E-03 4.1603575105E-03 -9.7737849956E-03 + 7.5765897166E-03 1.5381787544E-03 -1.2100822833E-02 + 2.7372485352E-03 -8.7617044036E-03 -1.7273573595E-04 + 1.0822190746E-02 6.8972025134E-03 -3.5083091635E-03 + -4.4681915383E-03 6.1840088298E-03 -6.2998261022E-03 + -7.9027283611E-03 -4.2767397035E-03 4.1767873981E-04 + -7.7925982281E-04 -1.3289971264E-02 -6.9692069160E-04 + 2.9265077130E-03 1.8485388105E-03 1.9857250729E-03 + -2.5391057496E-03 7.7676668257E-04 1.7461904708E-03 + 1.0341614083E-02 -1.2506618084E-03 -8.5136545620E-03 + 6.9643784497E-03 4.6700850835E-03 6.8642751212E-03 + -2.8733869833E-03 8.7316980211E-03 -7.3564812163E-03 + -2.6746004838E-04 -5.8458116690E-03 -5.2276316555E-03 + 5.3002601929E-03 -7.6018875928E-03 9.8089346676E-03 + -7.2363212782E-04 -4.9858384684E-03 1.3133368746E-02 + -2.1186719817E-03 -2.6119787778E-03 -4.3652748353E-03 + 4.3538225706E-04 -1.5418392339E-03 -9.0512587870E-04 + -3.8639886645E-03 -1.0056339580E-02 7.4340496659E-05 + -7.8184357973E-03 -5.8415341122E-03 8.6600128493E-04 + -9.4132552551E-03 7.3427846872E-04 5.6080543143E-04 + 9.6434736053E-04 1.9311207773E-03 1.1069422601E-03 + -3.2319517517E-04 -2.4635097889E-03 -6.9286298766E-04 + -1.5295849939E-03 -1.7815290071E-03 -1.1656371112E-03 + -3.4337341475E-03 -1.0639717000E-04 -3.3031335386E-04 + -1.4347971088E-03 1.2404671133E-03 2.3842477208E-03 + -2.8733889611E-03 6.9421613466E-05 3.9503056278E-04 + -9.3082560808E-05 -8.4549442984E-04 1.2887362837E-03 + -3.7862370396E-03 -1.2386497399E-03 1.4166613833E-03 + -2.1941606582E-03 -1.7577231343E-03 8.8704025961E-04 + 4.7833615126E-04 -8.4765377243E-04 3.2609905947E-03 + -1.4157403822E-03 -2.0904364214E-03 -1.9370851387E-03 + -1.2460758982E-03 7.3069378196E-04 1.6254857750E-03 + -7.3333183074E-04 -1.1273821759E-03 7.2095984658E-04 + 1.7511265667E-04 -1.3634544398E-03 -3.6205296644E-03 + -4.7175923285E-04 7.7583610398E-04 1.3290756286E-03 + 1.3456629859E-03 -6.3295773601E-05 2.6857594453E-03 + 2.0912782551E-03 2.8058053029E-03 -1.8797974125E-03 + 3.1331148500E-03 2.3329391470E-03 -5.6172047961E-04 + 2.2410378211E-03 -1.0195668745E-03 5.2764993744E-03 + 3.7068859354E-03 1.4557964667E-03 -1.4919010183E-04 + 3.3696832798E-03 1.3688020020E-03 -4.6780271900E-04 + 6.9222360168E-04 -2.5009429908E-03 1.1685082790E-03 + 8.3814518014E-04 2.4339587605E-03 -8.1825135074E-04 + -3.4009767738E-03 -2.8044033689E-04 1.0949524942E-03 + 1.7811459824E-03 -2.8631585892E-03 1.5544570987E-03 + 1.5291703455E-03 -7.6913924840E-05 1.2134166203E-03 + -1.3228604211E-05 5.7831138091E-04 2.4133293034E-04 +:F: + -1.4526537486E-01 8.1209965943E-02 2.1775148847E-02 + -1.7445140135E-01 -9.5580533443E-02 -2.7137284863E-02 + -9.2353338316E-02 -6.9546117881E-02 -1.8722244700E-01 + 1.3873500734E-02 6.5099310037E-02 -1.2679699378E-01 + -2.4382864925E-01 -1.4042494972E-01 -2.2407838348E-03 + 3.6699737574E-03 1.4128911778E-01 9.2494872867E-03 + 1.9926667346E-02 2.5740393857E-02 -1.5366902323E-02 + -3.5807652970E-02 1.9714276112E-01 -5.3934005473E-02 + -1.7341234802E-01 7.2338293335E-02 1.4765589265E-01 + -8.5181071685E-02 -2.1484054239E-01 1.8244880291E-01 + 6.1205005687E-02 4.9944821583E-02 -7.6030003257E-03 + 1.0062713892E-01 -1.4037852404E-02 3.4639830808E-02 + -2.1037288202E-03 9.3792242090E-02 1.0770519834E-02 + 4.8482393746E-02 1.3310617154E-01 -1.6076400010E-02 + 1.9061854882E-02 -1.1178821768E-01 -5.8554986359E-02 + 2.6774935110E-01 3.0656697860E-01 2.6520916194E-01 + 2.3988575712E-02 2.5302802516E-02 4.5445244018E-02 + 3.7395377748E-02 -6.8453159664E-02 2.1897343524E-01 + 6.0232819412E-02 3.0538538052E-02 1.1407709440E-01 + 1.2328549884E-01 -1.0825266841E-01 4.4287411003E-02 + 4.0784305140E-02 -6.7579782371E-02 -8.5052329652E-02 + 1.0253810773E-01 1.4223147091E-01 1.9692614156E-01 + -4.7111957996E-02 3.2644575883E-02 -3.3488247475E-02 + 1.9561835093E-01 7.0281317989E-03 -3.8744800596E-02 + 2.0113957026E-02 -6.8525121013E-02 -4.0206479068E-02 + -1.8998228733E-01 1.6258186176E-01 -2.2136537268E-01 + 1.7131014440E-01 4.6860025171E-03 2.1176848922E-01 + -6.8179883299E-01 -1.4437491784E-01 3.0806427588E-02 + -7.8179836125E-02 1.3436750631E-01 2.9088804642E-02 + 7.9714869122E-03 3.9063226589E-02 1.4250945926E-01 + -2.3720821854E-01 -5.3068327683E-02 -2.8335090732E-02 + 2.0177251006E-02 1.0549284821E-01 -3.8582765580E-02 + 5.3566627994E-02 1.3641663184E-02 -3.2024941173E-01 + 1.9445328610E-01 2.9911369380E-01 1.5261793301E-01 + 2.1393538801E-01 -1.9026922600E-01 -1.2426939781E-01 + 3.3781113254E-02 1.9153362174E-01 -1.3963960372E-02 + -1.8249924059E-01 -1.3367303985E-01 -1.7241120044E-01 + -9.2160386925E-02 -9.1904345893E-02 1.5081065796E-01 + 3.7542392026E-01 2.0917539950E-01 -5.1313058879E-02 + -1.0615604983E-01 -6.0835309226E-02 -5.5693333854E-02 + 1.4974549017E-01 3.1394796702E-02 1.9236520857E-01 + 2.2464704028E-01 -1.5257807125E-01 1.9055550629E-01 + 2.6446419165E-02 4.5742156092E-02 -2.2922771670E-02 + 1.3914790817E-01 7.2828591370E-02 5.6822181632E-01 + -6.9769608773E-02 -2.4750676959E-02 -1.7210547686E-01 + -8.9081663644E-02 -9.3922247748E-02 6.7466197014E-02 + -9.7014618063E-03 2.3050497918E-02 2.2647687787E-01 + 1.4070157164E-01 7.8855810733E-02 -8.5638507449E-02 + 3.5522845790E-02 1.1020057247E-03 8.0035020593E-02 + -1.5047597604E-01 -9.8263336003E-02 1.0647500379E-01 + -3.0746928365E-01 -1.0049501705E-01 -9.7078949039E-02 + -6.9336522115E-02 1.5998298413E-01 3.8826946932E-02 + 8.4414942491E-02 1.2223397996E-01 -2.1555421380E-01 + -1.7377909549E-01 1.3922269388E-01 5.1940601646E-02 + -9.2116656860E-02 1.6514795391E-02 8.6982435534E-02 + -8.2355890208E-02 -2.6495397702E-01 -9.4529918666E-02 + -7.6390119861E-02 1.4469369280E-01 3.6192859288E-02 + -2.9714706183E-01 -4.7142608035E-01 -2.1734630251E-01 + 3.7895574918E-03 7.4815954456E-02 -1.2723367036E-01 + -1.3073346090E-01 -6.6601618301E-02 9.8039083455E-02 + 4.4496106449E-02 -1.8095583884E-01 1.7133848125E-02 + 8.4065939170E-02 3.7438382795E-02 -7.0917036828E-02 + -2.4778234074E-01 1.1603796216E-02 -2.7373745012E-01 + 1.3951018169E-01 7.4919823188E-02 4.7074533842E-02 + -2.6425310162E-01 4.7865631572E-02 -1.6171445811E-01 + 2.1568041369E-01 3.4600945298E-01 -2.1918891292E-01 + 1.8265842844E-01 -3.5922212073E-02 -2.6966477236E-01 + -1.0366677755E-02 5.2495588247E-02 -5.5375182280E-02 + -8.1912470665E-02 -9.6790450038E-02 -1.6379318953E-02 + -1.6117391343E-01 -3.7821741222E-01 -1.8555784172E-01 + 7.0532719573E-01 -1.2597908192E-01 -4.2433152037E-01 + 9.7751425318E-02 -6.6959159455E-02 -1.2867010882E-01 + 1.2709428097E-01 -1.0297153588E-01 -2.2861862812E-01 + -1.1051851319E-01 -7.8556548842E-02 3.2092560249E-01 + -7.6492788918E-02 1.4221716086E-01 5.9284301174E-02 + 2.0313095239E-01 1.1732044981E-01 4.6737394820E-01 + 1.0729030155E-01 -7.1090782758E-02 8.5776931781E-03 + -1.3232571718E-01 -5.0315345817E-01 -3.3804570656E-01 + -2.4799594992E-02 1.0765073605E-01 2.7533441798E-01 + 3.2235498089E-02 9.9017555264E-02 1.8623259212E-01 + 2.7265369993E-01 3.6133681533E-02 -1.1355436252E-02 +:STRIO: + -2.4919001765E+02 -2.9389001307E+00 3.2345175352E+01 + -2.9389001307E+00 -1.7788360204E+02 2.4607873428E+01 + 3.2345175352E+01 2.4607873428E+01 -2.2339611870E+02 +:STRESS: + -2.3773560945E+02 -1.0010417686E+01 -2.6734483487E+01 + -1.0010417686E+01 -2.1570980197E+02 -1.4436656561E+01 + -2.6734483487E+01 -1.4436656561E+01 -2.7333781968E+02 +:PRESIO: 2.1682324613E+02 +:PRES: 2.4226107703E+02 +:PRESIG: 2.1953353671E+02 +:MIND: +H - H: 8.5124691261E-01 +O - O: 1.8505448260E+00 +H - O: 1.2354223695E+00 +:MDSTEP: 96 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 50021.8382143555 +:TEN: -2.4703648875E+01 +:KEN: 2.3468108990E-01 +:KENIG: 2.3761460352E-01 +:FEN: -2.4938329965E+01 +:UEN: -2.4700548163E+01 +:TSEN: -2.3778180172E-01 +:TENX: -2.4691787391E+01 +:R: + 1.0466840043E+01 1.9813510093E+00 2.3054107057E+00 + 4.1833666926E+00 3.1919382071E+00 1.0183433399E+01 + 1.1986713753E+01 1.7903395013E+00 7.0377175414E+00 + 8.3053239871E+00 5.0201904398E+00 7.8145157709E+00 + 4.9039338271E+00 8.0243227551E+00 1.0787993574E+01 + 4.4972302712E+00 4.8118293752E+00 1.0507619209E+01 + 1.0240185756E+01 5.6841092715E+00 9.4979345112E+00 + 5.7455358323E+00 9.5850689211E+00 1.0664518131E+01 + 1.1814253659E+01 9.7294890724E+00 8.6211018926E+00 + 8.5632811689E+00 1.4419298017E+00 1.0462469844E+01 + 3.6854520143E+00 1.9921711383E+00 3.7941704972E-01 + 9.7979376630E+00 1.6771038791E+00 6.8680568259E-01 + 4.9026559421E+00 5.3222669444E+00 3.9208369151E+00 + 9.0333397122E+00 4.9403600459E+00 2.8294291714E+00 + 2.8420226924E+00 1.0007034014E+01 1.0522885821E+01 + 1.1929236083E+01 5.6964874480E+00 1.1505404388E+00 + 2.1070784524E-01 1.7292689265E+00 2.6629611910E+00 + 5.8792541530E+00 8.7394823077E+00 3.7173773691E-01 + 2.3385226192E+00 9.7166554152E+00 6.1741022804E+00 + 7.5649364154E+00 2.3096728838E+00 3.4150024814E+00 + 4.6731440416E+00 2.0440642721E+00 5.9405350264E+00 + 3.8709870263E+00 3.7038891328E+00 4.7876030964E+00 + 4.0154437566E+00 6.8530106435E+00 3.8516095518E+00 + 9.3002067037E+00 5.4822243245E+00 7.6436192043E+00 + 1.0726658048E+01 9.2811554031E+00 6.6790515926E+00 + 3.1795905740E+00 8.3508796821E+00 7.1937532641E+00 + 5.0202010007E+00 9.5633341023E+00 5.7522547900E+00 + 2.9565459195E+00 8.9569237114E+00 4.1784085171E+00 + 1.1067324189E+01 9.9126074344E+00 5.8331005022E-01 + 1.2028409231E+00 9.1998810915E+00 6.4938935344E+00 + 2.2368554723E+00 4.3203342260E+00 7.0582764383E+00 + 2.5599896512E+00 2.6253606067E+00 8.8820210489E+00 + 8.8435473807E+00 1.9401276463E+00 9.3068694022E+00 + 7.3708664262E+00 4.9029696583E+00 1.0457035486E+01 + 6.3327917607E-01 9.3309334949E+00 7.8783750778E+00 + 1.0178556951E+01 6.5403570615E+00 7.0171857625E+00 + 1.1232659068E+00 1.0291810317E+01 1.7021110875E+00 + 8.5833832897E+00 1.6957568243E+00 1.1600852753E+00 + 5.1785927130E+00 3.6736961334E-01 1.1838504750E+01 + 9.0868627117E+00 9.5642731942E-01 3.3784714181E+00 + 2.3552816799E+00 1.0869835548E+01 2.3492474080E+00 + 7.9854137058E+00 3.2962345653E+00 1.6763369427E+00 + 1.1973754438E+01 6.0736058959E+00 3.8192434447E+00 + 8.0134800516E+00 7.2821135682E+00 1.5949280628E+00 + 1.1916917865E+01 5.9138004527E+00 6.9404165591E+00 + 9.7870195971E+00 1.8246968862E+00 5.4562179308E+00 + 2.9528990485E+00 9.6885128322E+00 5.5694040348E+00 + 9.0344193835E+00 8.3520949676E+00 1.0794007131E+01 + 3.9848248925E+00 8.3750071330E-01 9.2212059615E+00 + 3.0189856860E+00 2.8720477067E+00 5.2562594442E+00 + 1.0340541545E+01 3.0410219636E+00 7.1944615194E+00 + 1.1356441438E+01 3.8951079218E+00 6.5526644165E+00 + 6.1011527535E+00 7.1775357981E+00 5.0129434372E+00 + 5.3632928440E+00 7.1456234157E+00 6.1579260738E+00 + 4.0220666946E-01 5.7124135483E-01 7.5066231415E-01 + 3.6843927605E+00 1.1616032433E+01 1.9234969139E-01 + 7.9249780599E+00 1.1416757246E+01 1.1419274255E+01 + 1.1116797486E+01 4.6294997243E+00 4.3573719178E-01 + 3.5785478838E+00 3.9515104637E+00 1.1084611208E+00 + 6.9817461486E+00 4.1842717470E+00 2.2263456355E-01 + 2.9194333584E-01 8.3225854853E+00 8.1258106548E-01 + 2.1467669680E+00 7.6674426910E+00 8.3443147645E-01 + 7.7518045858E+00 7.1805602940E+00 7.3460717485E-02 + 3.4458637720E-02 1.1488334892E+01 5.5404392021E+00 + 4.3741922249E+00 1.1784604588E+01 4.6106575892E+00 + 7.2236162936E+00 2.0138709324E-01 5.2367279214E+00 + 1.1573389723E+01 3.7300220482E+00 4.7357031892E+00 + 3.8089887876E+00 3.4998055320E+00 2.8669463181E+00 + 8.1880789857E+00 4.7910977705E+00 5.2719331009E+00 + 6.6422091380E-01 8.1291615117E+00 5.1740115700E+00 + 4.1920707289E+00 9.2705216649E+00 3.9415722497E+00 + 7.9821470932E+00 8.4570564092E+00 4.3914321348E+00 + 2.5277354187E-01 1.1686812315E+01 1.0495466202E+01 + 5.3970508016E+00 7.9707660287E-01 7.4281704293E+00 + 9.5256405109E+00 3.8820692517E-01 7.6965981159E+00 + 1.1880090134E+01 3.2222483915E+00 8.5575152292E+00 + 3.9518251428E+00 4.7391230269E+00 7.9293750433E+00 + 7.0577795560E+00 4.1551176065E+00 9.1877130073E+00 + 7.2927578241E-01 6.4641117107E+00 8.5736913482E+00 + 4.6337317485E+00 7.7554741143E+00 8.4937899556E+00 + 7.7943211922E+00 8.1644393559E+00 8.3652211919E+00 +:V: + -6.9857505046E-03 3.6401420110E-04 1.0817772359E-02 + -1.0567257715E-03 6.1531932383E-04 -1.2018297990E-02 + 7.5673726598E-03 6.9018994120E-03 -1.3825808224E-02 + -9.1512611376E-03 3.2448606936E-03 -5.3096183819E-03 + -2.7307670543E-03 6.0340634477E-03 1.3114807435E-03 + -8.5378161111E-03 -2.8982916131E-03 -1.0501483729E-03 + 7.1682249797E-03 -7.1056227469E-03 -9.6628987763E-03 + 6.3438400400E-03 4.4112826644E-03 -5.7397856690E-03 + 8.9795362782E-03 1.7276973454E-03 -5.7406167338E-03 + -5.4846145709E-03 5.4842931027E-03 -9.4877874245E-03 + 6.9383762128E-04 7.2628182194E-03 -4.4589856676E-03 + 8.5381123416E-03 2.2514542834E-03 -1.0273147320E-02 + 1.2949187904E-02 4.0425740005E-03 -1.3491951040E-03 + 1.4098433795E-02 -2.6357615310E-03 8.9595809487E-04 + -1.3157501170E-02 9.9461455313E-03 -1.2619386227E-02 + 7.2451727409E-03 8.6307322192E-03 6.9012976157E-03 + -1.1237726523E-02 1.3054011259E-02 1.9645835990E-03 + -6.4492165698E-03 -1.2423750086E-03 -8.0102576004E-04 + -7.2374301669E-05 -8.7892780210E-03 -7.7151051200E-04 + 1.0280805317E-02 7.8203080342E-05 -9.1442950159E-03 + 7.2791288343E-05 2.0077588053E-02 6.7821544305E-03 + 7.9429069849E-03 -1.1998020374E-03 4.0775364926E-04 + 8.5404804284E-04 1.3256751345E-02 -5.0552487475E-03 + 9.4753375537E-03 4.1191269324E-03 7.2566706388E-03 + -5.8316520242E-03 -4.5546539628E-03 -6.0271586125E-03 + -6.7623455594E-03 2.9267327163E-03 4.0153003494E-03 + -6.9360646557E-03 1.1642926256E-03 -2.2893443040E-03 + -9.8343534178E-03 -4.3032651586E-03 1.0025552176E-02 + -1.6514646781E-02 1.3720299053E-03 -2.8299775715E-05 + 1.6569383768E-02 -8.0124502866E-03 -1.6655152820E-02 + -2.3956160625E-03 6.4898116008E-03 -1.6965920351E-02 + 5.7963657874E-04 -6.2462930654E-03 1.9090114840E-04 + 5.9232504536E-03 -6.2791975303E-03 -5.6458495119E-03 + -6.9847082563E-03 -1.4530470716E-03 1.5029606986E-03 + -5.1016961000E-03 3.9315432629E-03 -9.8981179978E-03 + 7.5860499533E-03 1.7471028832E-03 -1.2079445785E-02 + 2.5159865507E-03 -8.8798205487E-03 -3.7055441723E-04 + 1.0680353405E-02 6.7707930243E-03 -3.3235985229E-03 + -4.0379659267E-03 6.4000914117E-03 -6.3386168263E-03 + -7.9934146523E-03 -4.3330481735E-03 3.5808029709E-04 + -6.0168307564E-04 -1.3210976961E-02 -4.7644664739E-04 + 3.1677875662E-03 1.6743097258E-03 2.1858368812E-03 + -2.4982869437E-03 8.2545235305E-04 1.7149932818E-03 + 1.0476178803E-02 -1.1619615875E-03 -7.8392591188E-03 + 6.8615102133E-03 4.6204669118E-03 6.6396591740E-03 + -2.9635136319E-03 8.5992114277E-03 -7.2590238532E-03 + -2.7944658155E-04 -5.7984852840E-03 -4.9473354260E-03 + 5.4464189146E-03 -7.4801571715E-03 9.6829161654E-03 + -6.7587296802E-04 -4.9694446958E-03 1.3172215229E-02 + -2.2847875694E-03 -2.7116877163E-03 -4.2406520500E-03 + 8.9302400177E-05 -1.6500311681E-03 -1.0070584844E-03 + -3.9261304201E-03 -9.8370943955E-03 1.1578217375E-04 + -7.6908733741E-03 -5.6765995074E-03 6.1837715109E-04 + -9.5816197275E-03 8.9158883555E-04 6.1562989620E-04 + 9.4734795570E-04 1.9271201839E-03 1.1167337964E-03 + -3.3285054554E-04 -2.4922767703E-03 -7.0389480383E-04 + -1.5347081059E-03 -1.7543052750E-03 -1.1570602575E-03 + -3.4626465596E-03 -1.7062114973E-04 -3.5808141814E-04 + -1.4297624888E-03 1.2471611994E-03 2.3585383939E-03 + -2.8815730608E-03 5.9527195106E-05 4.0786526255E-04 + -8.7718990354E-05 -8.6704241323E-04 1.2865910677E-03 + -3.7620599219E-03 -1.2294199783E-03 1.4025034286E-03 + -2.2240410896E-03 -1.7506317417E-03 8.4433410369E-04 + 4.9639258143E-04 -8.3510429073E-04 3.2566475998E-03 + -1.4482666356E-03 -2.0759484863E-03 -1.9531290394E-03 + -1.2108036118E-03 7.7746970604E-04 1.5894952608E-03 + -7.0486712213E-04 -1.1284211609E-03 6.8012932022E-04 + 1.7285814433E-04 -1.3507690451E-03 -3.6146838903E-03 + -4.8109445804E-04 7.5984661384E-04 1.3224949792E-03 + 1.3150805121E-03 -1.1928172314E-04 2.6490440101E-03 + 2.1832872999E-03 2.7800622529E-03 -1.9357229208E-03 + 3.1361716043E-03 2.3149918121E-03 -5.7800141450E-04 + 2.2510291906E-03 -1.0311229492E-03 5.2261830206E-03 + 3.6773095507E-03 1.4406169722E-03 -1.0338444981E-04 + 3.3473528727E-03 1.3842056111E-03 -4.5793270586E-04 + 7.1849928673E-04 -2.4761311588E-03 1.2302760981E-03 + 8.4903573225E-04 2.4146238384E-03 -8.1446615056E-04 + -3.4070396269E-03 -3.5045400443E-04 1.0432532919E-03 + 1.7720442264E-03 -2.8381149337E-03 1.5892494462E-03 + 1.5283811497E-03 -6.2430189859E-05 1.2356429194E-03 + 2.5410882469E-05 5.8148222377E-04 2.3906541369E-04 +:F: + -1.6366348816E-01 7.7784050788E-02 1.2122567999E-02 + -1.6607031955E-01 -9.4419402796E-02 -3.2016467914E-02 + -8.3465373876E-02 -6.5197771335E-02 -1.8235394495E-01 + 9.0869450597E-03 7.5929635475E-02 -1.4108099669E-01 + -2.4850286766E-01 -1.3869902556E-01 -9.4751617707E-03 + -2.1720354778E-03 1.4318897142E-01 1.1505811909E-02 + 3.6078874987E-02 2.2748092186E-02 -1.1041011178E-02 + -2.6234184447E-02 1.9068832040E-01 -5.1820765942E-02 + -1.6423950486E-01 7.3622802968E-02 1.4400188143E-01 + -9.3538387368E-02 -2.2553102672E-01 1.9725887635E-01 + 6.0218260966E-02 3.4039409433E-02 -9.2555827904E-03 + 1.0644544801E-01 -1.2331695325E-02 4.0135818302E-02 + -2.3778012856E-02 9.2419226880E-02 1.0485633149E-02 + 5.2943932193E-02 1.2806453513E-01 -1.5477121979E-02 + 9.6245201963E-03 -9.3794952513E-02 -7.0255998046E-02 + 2.5459369745E-01 2.7426221785E-01 2.4070655402E-01 + 3.4310040750E-02 3.0741351935E-02 3.3812399446E-02 + 3.4121438404E-02 -6.6803285490E-02 2.1905757436E-01 + 7.4985861219E-02 3.7946968579E-02 1.2256382930E-01 + 1.1904525152E-01 -1.1238109467E-01 4.9124950761E-02 + 4.0281364271E-02 -8.0257454604E-02 -6.1326926801E-02 + 1.0358137535E-01 1.4506411341E-01 1.8322523471E-01 + -4.1928253677E-02 1.1449415858E-03 -3.2086380547E-02 + 1.8849872209E-01 3.4228956633E-03 -3.9345128981E-02 + 3.1234713406E-02 -6.3971642477E-02 -3.2906423914E-02 + -1.8619338968E-01 1.5561428340E-01 -2.1940188573E-01 + 1.7263612858E-01 5.7930877631E-03 2.2761280579E-01 + -6.5744179821E-01 -1.5766303300E-01 5.1341256597E-02 + -5.4597086974E-02 1.1872198001E-01 2.9411170773E-02 + 1.3142898529E-02 5.4678119222E-02 1.7916422080E-01 + -2.1507306903E-01 -5.4017358821E-02 -2.1340092047E-02 + 1.7071090375E-02 1.0928579785E-01 -4.9171352010E-02 + 5.9221650483E-02 4.7776852942E-03 -3.2297982523E-01 + 1.7867635859E-01 2.9942717420E-01 1.5277904003E-01 + 2.1199833847E-01 -1.9196346179E-01 -1.5570819581E-01 + 2.8561065152E-02 1.8952668595E-01 -2.0670196857E-02 + -1.9484004614E-01 -1.2916176081E-01 -1.8068376727E-01 + -9.5267991927E-02 -9.1641018656E-02 1.5684720419E-01 + 3.6341127134E-01 2.1252814864E-01 -5.5560147455E-02 + -1.0270279393E-01 -6.5063318373E-02 -4.7865267940E-02 + 1.6160716125E-01 2.9370199634E-02 1.9582621146E-01 + 2.2233513665E-01 -1.4639454734E-01 1.7750954416E-01 + 3.0948582355E-02 4.5568975481E-02 -2.2110992902E-02 + 1.6244949485E-01 7.7519398792E-02 5.8086443291E-01 + -7.1475971126E-02 -3.5505646178E-02 -1.8641548375E-01 + -8.8574418591E-02 -8.9420349007E-02 6.1794651277E-02 + -1.3237340394E-02 2.6065596333E-02 2.4096802317E-01 + 1.5125073761E-01 9.2129812045E-02 -7.9722841274E-02 + 4.5127819623E-02 -1.8715260042E-03 6.7980414594E-02 + -1.5788456439E-01 -9.4876281954E-02 8.9097598269E-02 + -3.0583336964E-01 -1.0131439734E-01 -8.9766582197E-02 + -6.4464564573E-02 1.6980775742E-01 3.5373217173E-02 + 9.5649270034E-02 1.3621491167E-01 -2.1994064834E-01 + -1.8239583413E-01 1.4515239651E-01 4.8998642885E-02 + -1.0220052544E-01 1.9062380779E-02 1.0425704414E-01 + -6.9565476860E-02 -2.5927105638E-01 -9.4487860528E-02 + -6.9014693810E-02 1.5518028680E-01 2.9447960777E-02 + -2.7542401652E-01 -4.4160816860E-01 -1.9098047838E-01 + -1.0683942160E-03 7.9004292630E-02 -1.2247450303E-01 + -1.2205942327E-01 -6.9967254632E-02 1.0225694345E-01 + 2.6889627654E-02 -1.6401500128E-01 1.4024894729E-02 + 7.7091004531E-02 3.3949355263E-02 -6.1649324818E-02 + -2.7933312225E-01 4.7877043866E-03 -2.8769387866E-01 + 1.3858192810E-01 6.2054690091E-02 4.7110943819E-02 + -2.6312837785E-01 5.7219537434E-02 -1.5752365065E-01 + 2.2352574835E-01 3.5014082911E-01 -2.1206920617E-01 + 1.8476986272E-01 -3.2554438734E-02 -2.7317389776E-01 + -1.3151451372E-02 6.1791190055E-02 -3.4718797803E-02 + -7.2570974662E-02 -9.2243192766E-02 -1.3242670105E-02 + -2.0697928194E-01 -4.1629638492E-01 -2.0536240195E-01 + 6.9521468694E-01 -1.0409306006E-01 -4.5599427556E-01 + 9.4945987029E-02 -7.5462850286E-02 -1.2829949329E-01 + 1.2107875387E-01 -1.0904513421E-01 -2.3097690013E-01 + -1.3075574421E-01 -6.6584536322E-02 3.1952775274E-01 + -7.8430581782E-02 1.4085575182E-01 5.7932523447E-02 + 2.0136448987E-01 1.1413190076E-01 4.6161067149E-01 + 8.6661884012E-02 -8.6128345280E-02 5.8957646030E-03 + -1.1564988435E-01 -5.0003544518E-01 -3.4060399105E-01 + -1.8895631874E-02 1.0979744725E-01 2.9070192917E-01 + 2.9565066279E-02 1.0207470787E-01 1.8588165307E-01 + 2.7297575794E-01 3.6285301281E-02 -9.1871270577E-03 +:STRIO: + -2.5003376408E+02 -3.5989379722E+00 3.1402535081E+01 + -3.5989379722E+00 -1.7600990811E+02 2.4422482321E+01 + 3.1402535081E+01 2.4422482321E+01 -2.2116181809E+02 +:STRESS: + -2.4011980061E+02 -1.0239276141E+01 -2.9215379774E+01 + -1.0239276141E+01 -2.1505889558E+02 -1.3698996168E+01 + -2.9215379774E+01 -1.3698996168E+01 -2.7106483491E+02 +:PRESIO: 2.1573516342E+02 +:PRES: 2.4208117703E+02 +:PRESIG: 2.1843185297E+02 +:MIND: +H - H: 8.6250238840E-01 +O - O: 1.8301394878E+00 +H - O: 1.2965171224E+00 +:MDSTEP: 97 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49774.7405177153 +:TEN: -2.4705316899E+01 +:KEN: 2.3352181310E-01 +:KENIG: 2.3644083576E-01 +:FEN: -2.4938838712E+01 +:UEN: -2.4701056910E+01 +:TSEN: -2.3778180172E-01 +:TENX: -2.4691559447E+01 +:R: + 1.0437636278E+01 1.9830339583E+00 2.3500724679E+00 + 4.1786201627E+00 3.1942572160E+00 1.0133772028E+01 + 1.7144825217E-02 1.8186646159E+00 6.9802485639E+00 + 8.2675875266E+00 5.0337552901E+00 7.7922801988E+00 + 4.8920884275E+00 8.0488961477E+00 1.0793382619E+01 + 4.4619986461E+00 4.8002044589E+00 1.0503313134E+01 + 1.0269845442E+01 5.6548448018E+00 9.4580402126E+00 + 5.7716491135E+00 9.6037134717E+00 1.0640715469E+01 + 1.1850920468E+01 9.7367888191E+00 8.5977515880E+00 + 8.5404342296E+00 1.4640327660E+00 1.0423782873E+01 + 3.6884549117E+00 2.0222163635E+00 3.6099797212E-01 + 9.8334132116E+00 1.6863645557E+00 6.4451264777E-01 + 4.9560282499E+00 5.3391614970E+00 3.9152946145E+00 + 9.0916323205E+00 4.9297831118E+00 2.8330898225E+00 + 2.7877579524E+00 1.0047852963E+01 1.0470655389E+01 + 1.1959721854E+01 5.7327357424E+00 1.1795750768E+00 + 1.6442144879E-01 1.7832006261E+00 2.6711456571E+00 + 5.8527244519E+00 8.7342008476E+00 3.6894261429E-01 + 2.3383985398E+00 9.6804796505E+00 6.1712043425E+00 + 7.6076315480E+00 2.3097339733E+00 3.3773879531E+00 + 4.6735381312E+00 2.1267165166E+00 5.9683750893E+00 + 3.9040001233E+00 3.6992764576E+00 4.7897119311E+00 + 4.0188699230E+00 6.9077099508E+00 3.8306771851E+00 + 9.3397401757E+00 5.4992275874E+00 7.6734682591E+00 + 1.0702669666E+01 9.2622142491E+00 6.6541072694E+00 + 3.1512561267E+00 8.3633174231E+00 7.2098095092E+00 + 4.9919849899E+00 9.5681513946E+00 5.7433388579E+00 + 2.9144396808E+00 8.9388017031E+00 4.2198929048E+00 + 1.0999058569E+01 9.9185446867E+00 5.8326174272E-01 + 1.2712358992E+00 9.1669494188E+00 6.4255922834E+00 + 2.2264706970E+00 4.3469851114E+00 6.9882262942E+00 + 2.5624209342E+00 2.5998431055E+00 8.8826942482E+00 + 8.8681242343E+00 1.9142311356E+00 9.2828231807E+00 + 7.3424637734E+00 4.8976713948E+00 1.0463592222E+01 + 6.1272328846E-01 9.3467080269E+00 7.8371735579E+00 + 1.0209923062E+01 6.5480066460E+00 6.9672985087E+00 + 1.1331932327E+00 1.0254872025E+01 1.7001616501E+00 + 8.6272281123E+00 1.7234794532E+00 1.1467373558E+00 + 5.1627781393E+00 3.9427071496E-01 1.1812222639E+01 + 9.0536432677E+00 9.3839795807E-01 3.3798374295E+00 + 2.3531753160E+00 1.0815396129E+01 2.3477374093E+00 + 7.9990013220E+00 3.3028019371E+00 1.6857687496E+00 + 1.1963518674E+01 6.0771177317E+00 3.8262679503E+00 + 8.0570823100E+00 7.2774998072E+00 1.5639356903E+00 + 1.1945061723E+01 5.9327816095E+00 6.9673775449E+00 + 9.7745861384E+00 1.8599686397E+00 5.4264114190E+00 + 2.9517152564E+00 9.6646492630E+00 5.5495524593E+00 + 9.0572430578E+00 8.3214466781E+00 1.0833772763E+01 + 3.9821413141E+00 8.1699269596E-01 9.2757120400E+00 + 3.0091912919E+00 2.8606386003E+00 5.2389701209E+00 + 1.0340198160E+01 3.0339782099E+00 7.1900975145E+00 + 1.1340092391E+01 3.8549158353E+00 6.5532244603E+00 + 6.0696432521E+00 7.1544315006E+00 5.0149829061E+00 + 5.3233350622E+00 7.1496399121E+00 6.1605801762E+00 + 4.0608543079E-01 5.7919813435E-01 7.5530044558E-01 + 3.6829990540E+00 1.1605673466E+01 1.8941777385E-01 + 7.9186257152E+00 1.1409564546E+01 1.1414508915E+01 + 1.1102430092E+01 4.6286663569E+00 4.3420380877E-01 + 3.5726484477E+00 3.9566793324E+00 1.1181564375E+00 + 6.9698211692E+00 4.1844968522E+00 2.2434735553E-01 + 2.9158929082E-01 8.3189600577E+00 8.1789358033E-01 + 2.1312674994E+00 7.6623801177E+00 8.4020006649E-01 + 7.7425464658E+00 7.1733386845E+00 7.6860098607E-02 + 3.6547332076E-02 1.1484907479E+01 5.5538897585E+00 + 4.3681396567E+00 1.1776056102E+01 4.6025529287E+00 + 7.2186860774E+00 2.0469748464E-01 5.2432239558E+00 + 1.1570535618E+01 3.7253567046E+00 4.7384293246E+00 + 3.8096981375E+00 3.4942504368E+00 2.8520221542E+00 + 8.1860727522E+00 4.7942058289E+00 5.2773857638E+00 + 6.6958621909E-01 8.1285473845E+00 5.1848812106E+00 + 4.2012825566E+00 9.2819615522E+00 3.9334519523E+00 + 7.9951145881E+00 8.4665858297E+00 4.3890097397E+00 + 2.6209664388E-01 1.1682526007E+01 1.0516961474E+01 + 5.4121848706E+00 8.0300100129E-01 7.4278374941E+00 + 9.5394285280E+00 3.9395935453E-01 7.6947256848E+00 + 1.1883113624E+01 3.2120654489E+00 8.5627265367E+00 + 3.9553536109E+00 4.7490603988E+00 7.9260163273E+00 + 7.0436884078E+00 4.1535251389E+00 9.1919176154E+00 + 7.3658160496E-01 6.4524339726E+00 8.5803336832E+00 + 4.6400464295E+00 7.7552464391E+00 8.4989426161E+00 + 7.7945060196E+00 8.1668491521E+00 8.3662048710E+00 +:V: + -7.1542878722E-03 4.4810003221E-04 1.0787120185E-02 + -1.2344862681E-03 5.0803962552E-04 -1.2014436736E-02 + 7.4518099102E-03 6.8062164321E-03 -1.3977195619E-02 + -9.1087265723E-03 3.3249119282E-03 -5.4556520964E-03 + -3.0021459982E-03 5.8580605383E-03 1.2923504043E-03 + -8.5132069398E-03 -2.7266016572E-03 -1.0320739893E-03 + 7.1926206280E-03 -7.0565026062E-03 -9.6379583315E-03 + 6.2972453195E-03 4.6055206596E-03 -5.7759501059E-03 + 8.7695648513E-03 1.8044131053E-03 -5.5602518091E-03 + -5.5746122390E-03 5.2072643670E-03 -9.2255514604E-03 + 7.5810245486E-04 7.2664077071E-03 -4.4540369947E-03 + 8.6303967919E-03 2.2305670035E-03 -1.0188242055E-02 + 1.2864148312E-02 4.1305725586E-03 -1.3329990211E-03 + 1.4110507196E-02 -2.4858516129E-03 8.7602894937E-04 + -1.3105260506E-02 9.8150686095E-03 -1.2659912429E-02 + 7.4969905860E-03 8.8892166973E-03 7.1326199566E-03 + -1.1152791356E-02 1.3044940819E-02 1.9888920755E-03 + -6.3898014352E-03 -1.3118613075E-03 -5.5268374411E-04 + 1.9100180002E-05 -8.7117221742E-03 -6.2586289353E-04 + 1.0375008885E-02 -5.0492581505E-05 -9.0534010510E-03 + 1.1712584503E-04 1.9912588587E-02 6.7039816756E-03 + 8.0305904110E-03 -1.0308955977E-03 6.0354204793E-04 + 8.0664522261E-04 1.3192920684E-02 -5.0720546033E-03 + 9.6473910339E-03 4.1067898827E-03 7.1843953239E-03 + -5.7706400636E-03 -4.6077316784E-03 -6.0390711253E-03 + -6.9448805647E-03 3.0871228640E-03 3.7557318087E-03 + -6.7183108935E-03 1.1666572374E-03 -2.0166937202E-03 + -1.0520541471E-02 -4.4712054460E-03 1.0056537143E-02 + -1.6504449581E-02 1.4914864074E-03 4.5394862001E-06 + 1.6530590935E-02 -7.9142522309E-03 -1.6378181960E-02 + -2.6162883888E-03 6.4063063654E-03 -1.6926027246E-02 + 5.9466134827E-04 -6.1001038117E-03 1.2978880598E-04 + 5.9721646564E-03 -6.2571002155E-03 -5.9882685830E-03 + -6.7679928638E-03 -1.1111415703E-03 1.6691489570E-03 + -4.8460265379E-03 3.7004679051E-03 -1.0055044912E-02 + 7.5888835664E-03 1.9524792555E-03 -1.2063485372E-02 + 2.2822003482E-03 -8.9901223018E-03 -5.7500852338E-04 + 1.0533942281E-02 6.6441573558E-03 -3.1318177277E-03 + -3.6229804584E-03 6.6166397772E-03 -6.3797211019E-03 + -8.0786620355E-03 -4.3932556212E-03 3.0794927916E-04 + -4.1204342346E-04 -1.3132323539E-02 -2.5270642569E-04 + 3.4046637468E-03 1.5076328120E-03 2.3701738008E-03 + -2.4520412302E-03 8.7412363167E-04 1.6852164641E-03 + 1.0635413952E-02 -1.0677549752E-03 -7.1546062483E-03 + 6.7557906338E-03 4.5598470806E-03 6.3983268583E-03 + -3.0522468788E-03 8.4703880423E-03 -7.1676213712E-03 + -2.9455124992E-04 -5.7478062396E-03 -4.6518985866E-03 + 5.6023798152E-03 -7.3430625962E-03 9.5629758381E-03 + -6.1880060030E-04 -4.9547522139E-03 1.3195029574E-02 + -2.4570138157E-03 -2.8073098602E-03 -4.1350723337E-03 + -2.5309828874E-04 -1.7583729748E-03 -1.1000861542E-03 + -3.9823639313E-03 -9.6063885244E-03 1.5329195458E-04 + -7.5511956154E-03 -5.4959596215E-03 3.6791833237E-04 + -9.7574201591E-03 1.0550115878E-03 6.6666733691E-04 + 9.2875836888E-04 1.9232778513E-03 1.1286065847E-03 + -3.4048195485E-04 -2.5196256791E-03 -7.1494241576E-04 + -1.5385240814E-03 -1.7255334051E-03 -1.1492145372E-03 + -3.4875519841E-03 -2.3036332419E-04 -3.8190430204E-04 + -1.4251855728E-03 1.2542260403E-03 2.3331833758E-03 + -2.8879596462E-03 4.9131671737E-05 4.2120091081E-04 + -8.4914122224E-05 -8.8608432056E-04 1.2837235558E-03 + -3.7382301955E-03 -1.2204169038E-03 1.3894407963E-03 + -2.2579510724E-03 -1.7440804580E-03 7.9991694771E-04 + 5.1415425672E-04 -8.2428595655E-04 3.2517114426E-03 + -1.4802749465E-03 -2.0600853135E-03 -1.9683692380E-03 + -1.1743279943E-03 8.2445415436E-04 1.5543629001E-03 + -6.7603596559E-04 -1.1286941083E-03 6.3885179917E-04 + 1.7020483817E-04 -1.3366432452E-03 -3.6053040056E-03 + -4.8904031583E-04 7.4440242600E-04 1.3160903473E-03 + 1.2775047344E-03 -1.8034364222E-04 2.6095737611E-03 + 2.2728717241E-03 2.7569911232E-03 -1.9952445422E-03 + 3.1384738875E-03 2.2955919244E-03 -5.9409861929E-04 + 2.2596639101E-03 -1.0431669664E-03 5.1747274055E-03 + 3.6444126579E-03 1.4269514240E-03 -5.7897140086E-05 + 3.3242046234E-03 1.3989992113E-03 -4.4821645163E-04 + 7.4424238184E-04 -2.4514565183E-03 1.2905992855E-03 + 8.5685155600E-04 2.3927738439E-03 -8.1104640051E-04 + -3.4101036459E-03 -4.1968416886E-04 9.9120707730E-04 + 1.7634738748E-03 -2.8123492951E-03 1.6257909793E-03 + 1.5268925677E-03 -4.7523359113E-05 1.2575325865E-03 + 6.3933963712E-05 5.8457213753E-04 2.3703308590E-04 +:F: + -1.8037473779E-01 7.4107480341E-02 1.8123094961E-03 + -1.5685146464E-01 -9.2535632160E-02 -3.7177166514E-02 + -7.4226173119E-02 -6.1339618467E-02 -1.7446480801E-01 + 8.6640180318E-03 8.7017021843E-02 -1.5231539745E-01 + -2.5155990842E-01 -1.3621904438E-01 -1.6257242134E-02 + -8.0836289727E-03 1.4390243111E-01 1.4002008978E-02 + 5.2687771447E-02 1.9665200331E-02 -5.7458718446E-03 + -1.6507671218E-02 1.8277744079E-01 -4.8841950824E-02 + -1.5246652209E-01 7.3788088987E-02 1.4053336180E-01 + -1.0127806676E-01 -2.3259026341E-01 2.0920847817E-01 + 5.8499369465E-02 1.8311991262E-02 -1.0161317426E-02 + 1.1176448644E-01 -1.0577274949E-02 4.5891806525E-02 + -4.5552150449E-02 8.9714284609E-02 9.7880718939E-03 + 5.7762267029E-02 1.2194196308E-01 -1.4306155669E-02 + 3.8336996863E-05 -7.6441080413E-02 -8.1706640350E-02 + 2.3924139141E-01 2.4020181888E-01 2.1449091532E-01 + 4.5666042726E-02 3.5740141020E-02 2.1865776396E-02 + 3.0760866093E-02 -6.4674916347E-02 2.1767036549E-01 + 8.7288128635E-02 4.4397407173E-02 1.3165876958E-01 + 1.1360812273E-01 -1.1607205260E-01 5.4700910695E-02 + 3.9049986887E-02 -8.6205374626E-02 -3.4817831784E-02 + 1.0267638763E-01 1.4782503869E-01 1.6766068995E-01 + -3.6995617305E-02 -3.0798120791E-02 -2.9805270563E-02 + 1.7755100690E-01 6.9923154774E-04 -4.3304980501E-02 + 4.0396838285E-02 -5.9279005287E-02 -2.6431159744E-02 + -1.8133256064E-01 1.4824096298E-01 -2.1695504738E-01 + 1.7084753645E-01 5.7822357811E-03 2.4294035555E-01 + -6.2551954475E-01 -1.6833577814E-01 6.7231486662E-02 + -3.1781974750E-02 1.0247320762E-01 2.8830387962E-02 + 2.2711287977E-02 6.9304981523E-02 2.0815471209E-01 + -1.9266208179E-01 -5.3464032752E-02 -1.5066369135E-02 + 1.3326269532E-02 1.1125094199E-01 -5.8338598654E-02 + 6.5283884278E-02 -5.2073130868E-03 -3.2191181505E-01 + 1.6265219761E-01 2.9962253344E-01 1.5238004891E-01 + 2.1054665299E-01 -1.9423452117E-01 -1.8610728804E-01 + 2.4491348921E-02 1.8689275715E-01 -2.7386174630E-02 + -2.0513943325E-01 -1.2326338763E-01 -1.8538291966E-01 + -9.7600670806E-02 -9.0790605633E-02 1.6329383766E-01 + 3.4928712253E-01 2.1321449965E-01 -5.7680435212E-02 + -9.9540935694E-02 -6.9468516133E-02 -3.9050971723E-02 + 1.7195157774E-01 2.6942202713E-02 1.9918965510E-01 + 2.1911348911E-01 -1.3952518606E-01 1.6425766615E-01 + 3.5510564539E-02 4.6240879944E-02 -2.0007576931E-02 + 1.8713080774E-01 8.2719116658E-02 5.8751108407E-01 + -7.3172032625E-02 -4.3093796881E-02 -2.0089007858E-01 + -8.8036816695E-02 -8.5331297366E-02 5.4867572962E-02 + -1.5402282290E-02 2.7393726938E-02 2.5329942794E-01 + 1.6067180399E-01 1.0441858198E-01 -7.2367275093E-02 + 5.2125718579E-02 -3.4419018591E-03 5.5971841162E-02 + -1.6296414917E-01 -9.2396436749E-02 7.1888773446E-02 + -3.0272829218E-01 -1.0186732201E-01 -8.2102147430E-02 + -6.0422336089E-02 1.7835719443E-01 3.2089022572E-02 + 1.0416097293E-01 1.4921464374E-01 -2.2170902620E-01 + -1.9099232856E-01 1.5121756976E-01 4.5692639368E-02 + -1.1287466783E-01 2.3524616370E-02 1.1966969934E-01 + -5.5013576569E-02 -2.5251535959E-01 -9.7022266673E-02 + -6.2068965269E-02 1.6321847658E-01 2.3254537840E-02 + -2.5061699547E-01 -4.1123010784E-01 -1.6368061119E-01 + -6.1330513157E-03 8.3535060879E-02 -1.1726046184E-01 + -1.1306492478E-01 -7.3946755899E-02 1.0670423635E-01 + 8.3379481420E-03 -1.4867058695E-01 1.0135458184E-02 + 7.0527021371E-02 3.1470681678E-02 -5.2437533569E-02 + -3.1168709577E-01 -2.1959181151E-04 -2.9754857575E-01 + 1.3737737667E-01 4.8842295583E-02 4.6860297044E-02 + -2.6201593082E-01 6.2586410472E-02 -1.5604012782E-01 + 2.3106480017E-01 3.5291795922E-01 -2.0450010942E-01 + 1.8722713787E-01 -2.8034059933E-02 -2.7595546352E-01 + -1.5653927776E-02 6.9921008027E-02 -1.4455128096E-02 + -6.3904730181E-02 -8.7808683943E-02 -1.0777538436E-02 + -2.5791592232E-01 -4.5261108154E-01 -2.1924005753E-01 + 6.8053284272E-01 -8.2174532986E-02 -4.8246754746E-01 + 9.5260023030E-02 -8.2305117511E-02 -1.2824084013E-01 + 1.1411507846E-01 -1.1299729064E-01 -2.3343407553E-01 + -1.4925785238E-01 -5.4106411814E-02 3.1808900763E-01 + -8.0406355004E-02 1.3779424072E-01 5.6352435146E-02 + 1.9855248525E-01 1.1007618457E-01 4.5271238659E-01 + 6.6474431434E-02 -1.0125487816E-01 1.4840044531E-03 + -9.8938637124E-02 -4.9592563079E-01 -3.4244961826E-01 + -1.3128893535E-02 1.1162962570E-01 3.0559255334E-01 + 2.6237928995E-02 1.0544593517E-01 1.8557906811E-01 + 2.7269957647E-01 3.6614497381E-02 -7.5141881601E-03 +:STRIO: + -2.5096120990E+02 -4.2239710967E+00 3.0452007285E+01 + -4.2239710967E+00 -1.7406329032E+02 2.4311344561E+01 + 3.0452007285E+01 2.4311344561E+01 -2.1898392670E+02 +:STRESS: + -2.4244069751E+02 -1.0518370543E+01 -3.1731465679E+01 + -1.0518370543E+01 -2.1526313191E+02 -1.2762652058E+01 + -3.1731465679E+01 -1.2762652058E+01 -2.6873671062E+02 +:PRESIO: 2.1466947564E+02 +:PRES: 2.4214684668E+02 +:PRESIG: 2.1735284409E+02 +:MIND: +H - H: 8.7341803274E-01 +O - O: 1.8100617013E+00 +H - O: 1.3622671134E+00 +:MDSTEP: 98 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49694.9529284049 +:TEN: -2.4706307443E+01 +:KEN: 2.3314748382E-01 +:KENIG: 2.3606182737E-01 +:FEN: -2.4939454927E+01 +:UEN: -2.4701673125E+01 +:TSEN: -2.3778180172E-01 +:TENX: -2.4691486058E+01 +:R: + 1.0407686426E+01 1.9850560235E+00 2.3946015783E+00 + 4.1731596211E+00 3.1961388182E+00 1.0084094736E+01 + 4.7730133607E-02 1.8466151682E+00 6.9221502490E+00 + 8.2300105340E+00 5.0476817249E+00 7.7694069409E+00 + 4.8791112594E+00 8.0727588087E+00 1.0798679082E+01 + 4.4268407380E+00 4.7892850838E+00 1.0499085738E+01 + 1.0299656319E+01 5.6257641698E+00 9.4182452245E+00 + 5.7976031862E+00 9.6231486309E+00 1.0616760989E+01 + 1.1886762830E+01 9.7444084555E+00 8.5751282034E+00 + 8.5171887438E+00 1.4849848938E+00 1.0386190451E+01 + 3.6917202136E+00 2.0522517931E+00 3.4258984847E-01 + 9.8692961542E+00 1.6955468198E+00 6.0256649890E-01 + 5.0090202537E+00 5.3564196528E+00 3.9098153130E+00 + 9.1500092614E+00 4.9198063420E+00 2.8366724193E+00 + 2.7336647990E+00 1.0088187697E+01 1.0418210188E+01 + 1.1991223261E+01 5.7699859333E+00 1.2095148997E+00 + 1.1849350300E-01 1.8371280802E+00 2.6794058970E+00 + 5.8264215197E+00 8.7286354781E+00 3.6716799591E-01 + 2.3386805448E+00 9.6446245034E+00 6.1689274741E+00 + 7.6507198386E+00 2.3092553972E+00 3.3401464749E+00 + 4.6741124702E+00 2.2087070238E+00 5.9959653883E+00 + 3.9373861536E+00 3.6953654049E+00 4.7925933478E+00 + 4.0221133209E+00 6.9620933354E+00 3.8096724112E+00 + 9.3799739826E+00 5.5161803912E+00 7.7030217581E+00 + 1.0678944811E+01 9.2430574120E+00 6.6291188938E+00 + 3.1221683940E+00 8.3764048619E+00 7.2248066863E+00 + 4.9646521609E+00 9.5729803447E+00 5.7355802124E+00 + 2.8695591929E+00 8.9199545567E+00 4.2615587284E+00 + 1.0930860867E+01 9.9249394537E+00 5.8334758394E-01 + 1.3395203894E+00 9.1344438803E+00 6.3584742274E+00 + 2.2152232813E+00 4.3733033267E+00 6.9183273960E+00 + 2.5649064745E+00 2.5749232729E+00 8.8830941784E+00 + 8.8929268785E+00 1.8883922231E+00 9.2573567528E+00 + 7.3149068023E+00 4.8937824346E+00 1.0470836469E+01 + 5.9321089761E-01 9.3615299799E+00 7.7952372047E+00 + 1.0241303925E+01 6.5565006963E+00 6.9174415520E+00 + 1.1421357661E+00 1.0217477516E+01 1.6973567590E+00 + 8.6704808178E+00 1.7506925423E+00 1.1341905461E+00 + 5.1486369154E+00 4.2207780840E-01 1.1785755463E+01 + 9.0200661151E+00 9.2010267526E-01 3.3810176273E+00 + 2.3518747917E+00 1.0761253890E+01 2.3471579619E+00 + 8.0135644008E+00 3.3087000875E+00 1.6959341907E+00 + 1.1953480287E+01 6.0808333902E+00 3.8331772773E+00 + 8.1014165753E+00 7.2732850768E+00 1.5357718132E+00 + 1.1972776597E+01 5.9515025208E+00 6.9933196830E+00 + 9.7617827815E+00 1.8947323811E+00 5.3969540686E+00 + 2.9504636179E+00 9.6409883915E+00 5.5309408596E+00 + 9.0807413986E+00 8.2913805091E+00 1.0873076441E+01 + 3.9797084791E+00 7.9653346109E-01 9.3303060903E+00 + 2.9986704209E+00 2.8488360977E+00 5.2220695304E+00 + 1.0338448859E+01 3.0264832529E+00 7.1853657050E+00 + 1.1323514160E+01 3.8156796629E+00 6.5539318765E+00 + 6.0387173941E+00 7.1320936944E+00 5.0159854871E+00 + 5.2826158141E+00 7.1543465412E+00 6.1634382625E+00 + 4.0988589876E-01 5.8714354437E-01 7.5999394338E-01 + 3.6815775621E+00 1.1595199476E+01 1.8643835113E-01 + 7.9122571202E+00 1.1402490062E+01 1.1409772233E+01 + 1.1087961448E+01 4.6275950171E+00 4.3257950211E-01 + 3.5667640581E+00 3.9618807491E+00 1.1277525218E+00 + 6.9578677050E+00 4.1846779812E+00 2.2611716837E-01 + 2.9124124256E-01 8.3152590968E+00 8.2319524444E-01 + 2.1158582540E+00 7.6573519488E+00 8.4591975459E-01 + 7.7331352262E+00 7.1661397578E+00 8.0074650520E-02 + 3.8709806335E-02 1.1481519469E+01 5.5673252454E+00 + 4.3619529051E+00 1.1767571237E+01 4.5943825717E+00 + 7.2139066272E+00 2.0820390664E-01 5.2495798208E+00 + 1.1567800072E+01 3.7206896953E+00 4.7409853913E+00 + 3.8103960879E+00 3.4887537985E+00 2.8371366743E+00 + 8.1840354660E+00 4.7972526942E+00 5.2828148974E+00 + 6.7478367383E-01 8.1276703809E+00 5.1955882426E+00 + 4.2108634566E+00 9.2933172248E+00 3.9250750198E+00 + 8.0080968573E+00 8.4760369937E+00 4.3865199643E+00 + 2.7145706373E-01 1.1678187124E+01 1.0538252269E+01 + 5.4271838064E+00 8.0887502918E-01 7.4276917199E+00 + 9.5531259477E+00 3.9977423491E-01 7.6928921392E+00 + 1.1886243734E+01 3.2019790757E+00 8.5681862585E+00 + 3.9589098268E+00 4.7589071383E+00 7.9226690889E+00 + 7.0295838824E+00 4.1516475425E+00 9.1959085797E+00 + 7.4385666877E-01 6.4408584343E+00 8.5871338346E+00 + 4.6463565156E+00 7.7550811781E+00 8.5041875804E+00 + 7.7948498158E+00 8.1692727589E+00 8.3671810465E+00 +:V: + -7.3501920634E-03 5.2831406967E-04 1.0760258067E-02 + -1.4027793331E-03 4.0422641631E-04 -1.2033764011E-02 + 7.3578478247E-03 6.7246496177E-03 -1.4137920800E-02 + -9.0775132303E-03 3.4220425881E-03 -5.6198748733E-03 + -3.2795961897E-03 5.6941421378E-03 1.2677688265E-03 + -8.5075542015E-03 -2.5591344770E-03 -1.0125973606E-03 + 7.2461518317E-03 -7.0212433828E-03 -9.6205336458E-03 + 6.2706681047E-03 4.7962300913E-03 -5.8165527170E-03 + 8.5873058148E-03 1.8831553256E-03 -5.3921827449E-03 + -5.6806707837E-03 4.9323193148E-03 -8.9654647705E-03 + 8.2095878351E-04 7.2629299249E-03 -4.4560756455E-03 + 8.7405864934E-03 2.2149335765E-03 -1.0111766168E-02 + 1.2773568612E-02 4.2205090738E-03 -1.3198283635E-03 + 1.4148484495E-02 -2.3474198008E-03 8.5904102971E-04 + -1.3082611640E-02 9.7172657577E-03 -1.2731162272E-02 + 7.7406180639E-03 9.1207128774E-03 7.3434630573E-03 + -1.1071076164E-02 1.3060044273E-02 2.0023704656E-03 + -6.3435161617E-03 -1.3804340579E-03 -3.0813460229E-04 + 1.2284628732E-04 -8.6402364794E-03 -4.7110859754E-04 + 1.0477191310E-02 -1.8279360183E-04 -8.9690738991E-03 + 1.5952249262E-04 1.9772930182E-02 6.6663792932E-03 + 8.1275347090E-03 -8.6103665722E-04 7.8118530207E-04 + 7.6575973720E-04 1.3112362354E-02 -5.0930060416E-03 + 9.8185039194E-03 4.0979090893E-03 7.1162375245E-03 + -5.7087447036E-03 -4.6619640867E-03 -6.0528390013E-03 + -7.1310705902E-03 3.2430876014E-03 3.5052162655E-03 + -6.5145888517E-03 1.1700063083E-03 -1.7308440786E-03 + -1.1179325106E-02 -4.6554987712E-03 1.0116397706E-02 + -1.6493065418E-02 1.5943465729E-03 3.6272271075E-05 + 1.6528338276E-02 -7.8122995254E-03 -1.6096969149E-02 + -2.8151448496E-03 6.3337430105E-03 -1.6904137390E-02 + 6.0590765750E-04 -5.9617459590E-03 5.9503124012E-05 + 6.0363525813E-03 -6.2556117739E-03 -6.3350069174E-03 + -6.5796434117E-03 -7.7150450645E-04 1.8365518526E-03 + -4.5993892796E-03 3.4725163564E-03 -1.0259368373E-02 + 7.5987690042E-03 2.1568321874E-03 -1.2072372533E-02 + 2.0418827438E-03 -9.1055916259E-03 -7.8305033402E-04 + 1.0400939192E-02 6.5286845508E-03 -2.9375790017E-03 + -3.2311418202E-03 6.8412689032E-03 -6.4309131650E-03 + -8.1719673773E-03 -4.4646144189E-03 2.6878843541E-04 + -2.1274994009E-04 -1.3075695619E-02 -2.6028672811E-05 + 3.6417400392E-03 1.3516412833E-03 2.5425514684E-03 + -2.4042365964E-03 9.2517447225E-04 1.6609924765E-03 + 1.0837743165E-02 -9.6917821373E-04 -6.4777458301E-03 + 6.6582210478E-03 4.4991057602E-03 6.1504603896E-03 + -3.1445945060E-03 8.3584047921E-03 -7.0951258801E-03 + -3.1174168225E-04 -5.7049527256E-03 -4.3513599777E-03 + 5.7757816884E-03 -7.2036669235E-03 9.4660023260E-03 + -5.5633368784E-04 -4.9482226928E-03 1.3223271580E-02 + -2.6366095843E-03 -2.9043140982E-03 -4.0548226601E-03 + -5.9071611782E-04 -1.8693634210E-03 -1.1857194941E-03 + -4.0401527305E-03 -9.3811935273E-03 1.8742047260E-04 + -7.4146969744E-03 -5.3095339328E-03 1.1808153652E-04 + -9.9565017334E-03 1.2264762740E-03 7.1455965322E-04 + 9.1001654133E-04 1.9229643553E-03 1.1441213776E-03 + -3.4641355059E-04 -2.5494857565E-03 -7.2752457411E-04 + -1.5435829648E-03 -1.6983402191E-03 -1.1438793805E-03 + -3.5137297941E-03 -2.8599129167E-04 -4.0231357249E-04 + -1.4234038971E-03 1.2637374609E-03 2.3120134991E-03 + -2.8971995141E-03 3.8223854173E-05 4.3575781294E-04 + -8.4906308593E-05 -9.0431090225E-04 1.2821043060E-03 + -3.7207331360E-03 -1.2134713957E-03 1.3796953942E-03 + -2.2996145905E-03 -1.7406298528E-03 7.5566112604E-04 + 5.3242157411E-04 -8.1655986731E-04 3.2513979576E-03 + -1.5141757473E-03 -2.0466932822E-03 -1.9863390010E-03 + -1.1386015519E-03 8.7281505082E-04 1.5226579487E-03 + -6.4787848249E-04 -1.1298591604E-03 5.9825563102E-04 + 1.6746314159E-04 -1.3234069081E-03 -3.5983104549E-03 + -4.9649768514E-04 7.3069201727E-04 1.3118962000E-03 + 1.2343402294E-03 -2.4647460503E-04 2.5724572336E-03 + 2.3631066561E-03 2.7410321236E-03 -2.0608512700E-03 + 3.1455264512E-03 2.2786795101E-03 -6.1101909333E-04 + 2.2704666357E-03 -1.0570867572E-03 5.1305091580E-03 + 3.6143593000E-03 1.4171645506E-03 -1.2817436728E-05 + 3.3056353098E-03 1.4152040657E-03 -4.3942308684E-04 + 7.7052491077E-04 -2.4309973467E-03 1.3511594415E-03 + 8.6307251756E-04 2.3722983443E-03 -8.0953235658E-04 + -3.4157068009E-03 -4.8870210433E-04 9.4050560934E-04 + 1.7582684276E-03 -2.7904665305E-03 1.6666529279E-03 + 1.5270906946E-03 -3.2221383084E-05 1.2811411943E-03 + 1.0237624237E-04 5.8855465286E-04 2.3554734268E-04 +:F: + -1.9474311524E-01 7.0133151861E-02 -8.8866753824E-03 + -1.4688218794E-01 -9.0039717064E-02 -4.2459938883E-02 + -6.4666989754E-02 -5.7959071104E-02 -1.6385483593E-01 + 1.2469982264E-02 9.8131280655E-02 -1.6009697901E-01 + -2.5282449656E-01 -1.3300401802E-01 -2.2555960057E-02 + -1.3962224710E-02 1.4343171424E-01 1.6720133961E-02 + 6.9558044118E-02 1.6394996219E-02 3.8051584671E-04 + -6.9855037518E-03 1.7350072120E-01 -4.5087654031E-02 + -1.3837512915E-01 7.2949704596E-02 1.3718863109E-01 + -1.0821683978E-01 -2.3639580592E-01 2.1822480699E-01 + 5.6062798973E-02 2.8991018259E-03 -1.0251673518E-02 + 1.1659120436E-01 -8.7971027619E-03 5.1610648776E-02 + -6.6927587540E-02 8.5686059869E-02 8.5931132930E-03 + 6.2919906182E-02 1.1469984382E-01 -1.2581436734E-02 + -9.1900126791E-03 -6.0369069905E-02 -9.2637264637E-02 + 2.2197921750E-01 2.0470795490E-01 1.8709377114E-01 + 5.7511400088E-02 4.0275257920E-02 9.5845583431E-03 + 2.7407360104E-02 -6.2133586401E-02 2.1484395631E-01 + 9.7155087871E-02 4.9802703047E-02 1.4100180442E-01 + 1.0709405115E-01 -1.1923554060E-01 6.1032249705E-02 + 3.6736253665E-02 -8.6924084646E-02 -6.7353529133E-03 + 9.9879342808E-02 1.5015176331E-01 1.5031112519E-01 + -3.2622812856E-02 -6.2632906296E-02 -2.6548057464E-02 + 1.6290730985E-01 -1.0005962297E-03 -5.0738439685E-02 + 4.7846678616E-02 -5.4468899409E-02 -2.0801266691E-02 + -1.7573248726E-01 1.4056727772E-01 -2.1408812351E-01 + 1.6586929835E-01 4.5673817491E-03 2.5745191938E-01 + -5.8488875088E-01 -1.7603375568E-01 7.7058353910E-02 + -1.0202288283E-02 8.5945903598E-02 2.7580282337E-02 + 3.5599467343E-02 8.2045389078E-02 2.2985992157E-01 + -1.7059583115E-01 -5.1341770066E-02 -9.8370095091E-03 + 8.9016283443E-03 1.1163507215E-01 -6.6079548174E-02 + 7.1299747351E-02 -1.5734408548E-02 -3.1686377277E-01 + 1.4655813191E-01 2.9977103511E-01 1.5141016229E-01 + 2.0949427144E-01 -1.9691762705E-01 -2.1490752669E-01 + 2.1683650230E-02 1.8363083876E-01 -3.3882294931E-02 + -2.1333523998E-01 -1.1583095283E-01 -1.8650378431E-01 + -9.9055300005E-02 -8.9374631135E-02 1.7008954570E-01 + 3.3340720333E-01 2.1092481609E-01 -5.7344081082E-02 + -9.6729076732E-02 -7.3906863906E-02 -2.9382425196E-02 + 1.8066732525E-01 2.4189595475E-02 2.0269553128E-01 + 2.1503823868E-01 -1.3201018477E-01 1.5101600175E-01 + 4.0201634195E-02 4.7778655207E-02 -1.6689182125E-02 + 2.1252772185E-01 8.8440424898E-02 5.8839357402E-01 + -7.4755886637E-02 -4.7663060858E-02 -2.1548374103E-01 + -8.7583530124E-02 -8.1748321329E-02 4.6947758319E-02 + -1.6257845452E-02 2.7095864479E-02 2.6326345788E-01 + 1.6860620696E-01 1.1562630026E-01 -6.3919317423E-02 + 5.6554002301E-02 -3.6317658902E-03 4.3958363456E-02 + -1.6546443863E-01 -9.0576033620E-02 5.5138371950E-02 + -2.9821948182E-01 -1.0200648603E-01 -7.4227076313E-02 + -5.7288369717E-02 1.8563310434E-01 2.9139937935E-02 + 1.0995090001E-01 1.6137197304E-01 -2.2089868523E-01 + -1.9958499367E-01 1.5747594208E-01 4.1931728910E-02 + -1.2389302157E-01 2.9641702595E-02 1.3314897421E-01 + -3.8918604183E-02 -2.4446985402E-01 -1.0200925236E-01 + -5.5418100404E-02 1.6899817057E-01 1.7649196046E-02 + -2.2336976491E-01 -3.8097011130E-01 -1.3587381474E-01 + -1.1391703762E-02 8.8295419473E-02 -1.1172901894E-01 + -1.0385367884E-01 -7.8568073008E-02 1.1140881567E-01 + -1.0770369669E-02 -1.3516825455E-01 5.4462333810E-03 + 6.4539476760E-02 3.0034309547E-02 -4.3532294954E-02 + -3.4409196041E-01 -3.2940318715E-03 -3.0325922240E-01 + 1.3589920277E-01 3.5544205002E-02 4.6085705929E-02 + -2.6088929091E-01 6.4780776022E-02 -1.5658187882E-01 + 2.3812181658E-01 3.5448261543E-01 -1.9653494360E-01 + 1.9002940032E-01 -2.2211416410E-02 -2.7801191693E-01 + -1.7953972955E-02 7.6911484636E-02 5.2236397964E-03 + -5.6015385807E-02 -8.3450762063E-02 -9.0214787755E-03 + -3.1318450089E-01 -4.8636248507E-01 -2.2659245418E-01 + 6.6137744297E-01 -6.0562013169E-02 -5.0345201456E-01 + 9.8281896978E-02 -8.7707273668E-02 -1.2841621115E-01 + 1.0605232579E-01 -1.1474621677E-01 -2.3584095576E-01 + -1.6587570823E-01 -4.1325625410E-02 3.1656910977E-01 + -8.2195059141E-02 1.3286287854E-01 5.4362117244E-02 + 1.9476504698E-01 1.0533859377E-01 4.4086415287E-01 + 4.7005263418E-02 -1.1614763854E-01 -4.3967215453E-03 + -8.2275795957E-02 -4.9097041215E-01 -3.4362348235E-01 + -7.5499221634E-03 1.1307524653E-01 3.1994087926E-01 + 2.2281355583E-02 1.0914955070E-01 1.8536093618E-01 + 2.7190596686E-01 3.7111647766E-02 -6.3622218374E-03 +:STRIO: + -2.5276643768E+02 -4.8241304449E+00 2.9610963378E+01 + -4.8241304449E+00 -1.7262692969E+02 2.4337833606E+01 + 2.9610963378E+01 2.4337833606E+01 -2.1758273112E+02 +:STRESS: + -2.4467236058E+02 -1.0847939158E+01 -3.4204739188E+01 + -1.0847939158E+01 -2.1630955808E+02 -1.1631277791E+01 + -3.4204739188E+01 -1.1631277791E+01 -2.6647162917E+02 +:PRESIO: 2.1432536616E+02 +:PRES: 2.4248451594E+02 +:PRESIG: 2.1700443324E+02 +:MIND: +H - H: 8.8392232130E-01 +O - O: 1.7903071966E+00 +H - O: 1.4323819657E+00 +:MDSTEP: 99 +:MDTM: 0.14 +:TWIST: 0 +:TEL: 50000 +:TIO: 49833.1983789107 +:TEN: -2.4706379667E+01 +:KEN: 2.3379607240E-01 +:KENIG: 2.3671852331E-01 +:FEN: -2.4940175740E+01 +:UEN: -2.4702393938E+01 +:TSEN: -2.3778180172E-01 +:TENX: -2.4691613611E+01 +:R: + 1.0376862872E+01 1.9874022041E+00 2.4390412371E+00 + 4.1670215979E+00 3.1975994710E+00 1.0034273562E+01 + 7.7981531992E-02 1.8742658660E+00 6.8633523515E+00 + 8.1925321539E+00 5.0620496781E+00 7.7458135298E+00 + 4.8649718254E+00 8.0959768789E+00 1.0803864880E+01 + 4.3916558512E+00 4.7790448322E+00 1.0494940700E+01 + 1.0329758615E+01 5.5967912330E+00 9.3784949980E+00 + 5.8234967197E+00 9.6433700195E+00 1.0592622614E+01 + 1.1921922671E+01 9.7523592645E+00 8.5531675400E+00 + 8.4934648833E+00 1.5048145368E+00 1.0349653948E+01 + 3.6952428244E+00 2.0822682631E+00 3.2415391474E-01 + 9.9056827814E+00 1.7046782349E+00 5.6090578772E-01 + 5.0616436236E+00 5.3740578253E+00 3.9043819111E+00 + 9.2086158764E+00 4.9103740001E+00 2.8401926097E+00 + 2.6795873260E+00 1.0128197985E+01 1.0365390643E+01 + 2.3126180317E-02 5.8081483016E+00 1.2402928463E+00 + 7.2882750200E-02 1.8911846593E+00 2.6877018061E+00 + 5.8002745179E+00 8.7227870397E+00 3.6639487277E-01 + 2.3394142666E+00 9.6090398021E+00 6.1673090872E+00 + 7.6942598434E+00 2.3082225856E+00 3.3032291865E+00 + 4.6748571070E+00 2.2902045343E+00 6.0234945443E+00 + 3.9712008127E+00 3.6921571700E+00 4.7961709858E+00 + 4.0252014348E+00 7.0161265642E+00 3.7885668122E+00 + 9.4209222629E+00 5.5331102253E+00 7.7323072655E+00 + 1.0655468197E+01 9.2236678496E+00 6.6040607340E+00 + 3.0922944763E+00 8.3901321621E+00 7.2387916001E+00 + 4.9381205799E+00 9.5778253281E+00 5.7290277637E+00 + 2.8220059502E+00 8.9003087605E+00 4.3035380597E+00 + 1.0862689374E+01 9.9317271821E+00 5.8356165182E-01 + 1.4078967399E+00 9.1023551805E+00 6.2924981212E+00 + 2.2031943061E+00 4.3993542383E+00 6.8484582433E+00 + 2.5674307452E+00 2.5505497524E+00 8.8831862364E+00 + 8.9180344555E+00 1.8625080193E+00 9.2304436035E+00 + 7.2880614745E+00 4.8912923836E+00 1.0478777337E+01 + 5.7469427460E-01 9.3754197460E+00 7.7523462822E+00 + 1.0272751771E+01 6.5658399270E+00 6.8674808167E+00 + 1.1500760800E+00 1.0179584493E+01 1.6936871749E+00 + 8.7132259343E+00 1.7774604102E+00 1.1224486457E+00 + 5.1360621713E+00 4.5083620532E-01 1.1759050083E+01 + 8.9860751969E+00 9.0148329977E-01 3.3820598461E+00 + 2.3514162411E+00 1.0707282686E+01 2.3475221971E+00 + 8.0291122289E+00 3.3139776785E+00 1.7067912635E+00 + 1.1943639786E+01 6.0847673284E+00 3.8400014923E+00 + 8.1466917472E+00 7.2694863755E+00 1.5103759086E+00 + 1.2000113723E+01 5.9699814516E+00 7.0182312407E+00 + 9.7485857673E+00 1.9290782263E+00 5.3677469695E+00 + 2.9491376906E+00 9.6174791469E+00 5.5135742198E+00 + 9.1049988072E+00 8.2618847814E+00 1.0912040270E+01 + 3.9775413943E+00 7.7607943162E-01 9.3850456814E+00 + 2.9873910797E+00 2.8366249336E+00 5.2054437334E+00 + 1.0335313957E+01 3.0185217997E+00 7.1802936601E+00 + 1.1306687299E+01 3.7773495505E+00 6.5547741043E+00 + 6.0083365009E+00 7.1105308157E+00 5.0159592367E+00 + 5.2410119711E+00 7.1597807548E+00 6.1664883517E+00 + 4.1360969751E-01 5.9509773181E-01 7.6476035538E-01 + 3.6801348116E+00 1.1584593617E+01 1.8340240084E-01 + 7.9058629473E+00 1.1395522202E+01 1.1405051006E+01 + 1.1073377609E+01 4.6263017024E+00 4.3087736965E-01 + 3.5608793534E+00 3.9671282608E+00 1.1372728002E+00 + 6.9458663278E+00 4.1848128975E+00 2.2795032081E-01 + 2.9088726214E-01 8.3114829668E+00 8.2849437089E-01 + 2.1005034559E+00 7.6523468029E+00 8.5160776697E-01 + 7.7235326208E+00 7.1589466788E+00 8.3108112353E-02 + 4.0949539889E-02 1.1478155938E+01 5.5807732099E+00 + 4.3556200357E+00 1.1759133480E+01 4.5861293322E+00 + 7.2092718070E+00 2.1191415921E-01 5.2558137100E+00 + 1.1565178781E+01 3.7160147187E+00 4.7433758665E+00 + 3.8110827688E+00 3.4833081450E+00 2.8222703350E+00 + 8.1819675729E+00 4.8002473912E+00 5.2882328819E+00 + 6.7979208314E-01 8.1265094648E+00 5.2061509936E+00 + 4.2208213715E+00 9.3046251587E+00 3.9164122679E+00 + 8.0211226648E+00 8.4854265778E+00 4.3839576660E+00 + 2.8086948565E-01 1.1673785723E+01 1.0559381933E+01 + 5.4420693861E+00 8.1471850704E-01 7.4277315160E+00 + 9.5667604287E+00 4.0566065046E-01 7.6910924140E+00 + 1.1889484536E+01 3.1919652952E+00 8.5738982940E+00 + 3.9624897316E+00 4.7686752131E+00 7.9193228914E+00 + 7.0154464058E+00 4.1494844157E+00 9.1996939741E+00 + 7.5111945126E-01 6.4293616289E+00 8.5941140274E+00 + 4.6526728349E+00 7.7549800239E+00 8.5095354434E+00 + 7.7953524945E+00 8.1717154836E+00 8.3681524411E+00 +:V: + -7.5748900529E-03 6.0484529931E-04 1.0742462266E-02 + -1.5620140952E-03 3.0442534718E-04 -1.2082669438E-02 + 7.2893704532E-03 6.6599579848E-03 -1.4312950346E-02 + -9.0577267537E-03 3.5381988158E-03 -5.8016217590E-03 + -3.5635072701E-03 5.5456636098E-03 1.2388913494E-03 + -8.5252042717E-03 -2.3980967783E-03 -9.9198850754E-04 + 7.3329281312E-03 -7.0036900309E-03 -9.6147835624E-03 + 6.2669403215E-03 4.9849863526E-03 -5.8639691680E-03 + 8.4391958703E-03 1.9640584162E-03 -5.2386870954E-03 + -5.8050761432E-03 4.6647295875E-03 -8.7148465469E-03 + 8.8222871148E-04 7.2566505005E-03 -4.4665041238E-03 + 8.8730193844E-03 2.2057009153E-03 -1.0049036952E-02 + 1.2684642223E-02 4.3133795919E-03 -1.3109241897E-03 + 1.4220250954E-02 -2.2225663767E-03 8.4599897402E-04 + -1.3095691490E-02 9.6557520812E-03 -1.2839263918E-02 + 7.9788458051E-03 9.3292770291E-03 7.5373463689E-03 + -1.0997941926E-02 1.3105686810E-02 2.0057289054E-03 + -6.3134786042E-03 -1.4486016004E-03 -6.8436621025E-05 + 2.3652370016E-04 -8.5803698314E-03 -3.0703830477E-04 + 1.0591990353E-02 -3.1851476115E-04 -8.8949484942E-03 + 1.9879494589E-04 1.9673683384E-02 6.6738382291E-03 + 8.2362126386E-03 -6.9090821602E-04 9.3969893552E-04 + 7.3084671477E-04 1.3022218370E-02 -5.1196685215E-03 + 9.9903271606E-03 4.0958443389E-03 7.0518649882E-03 + -5.6505803428E-03 -4.7198260805E-03 -6.0726568657E-03 + -7.3245537385E-03 3.3964889438E-03 3.2653142155E-03 + -6.3313212636E-03 1.1735806702E-03 -1.4330172785E-03 + -1.1808260402E-02 -4.8556209658E-03 1.0203122254E-02 + -1.6490770867E-02 1.6816234435E-03 6.6398736275E-05 + 1.6574456677E-02 -7.7129763987E-03 -1.5826973166E-02 + -2.9949768302E-03 6.2770728772E-03 -1.6910459440E-02 + 6.1295492864E-04 -5.8356117415E-03 -1.8496572703E-05 + 6.1188438939E-03 -6.2782879156E-03 -6.6857770191E-03 + -6.4225444605E-03 -4.3363113965E-04 2.0059369569E-03 + -4.3631089077E-03 3.2484999657E-03 -1.0514956623E-02 + 7.6211852833E-03 2.3611527134E-03 -1.2112102065E-02 + 1.7978569354E-03 -9.2295269384E-03 -9.9165900553E-04 + 1.0287463837E-02 6.4281049169E-03 -2.7415397738E-03 + -2.8648050920E-03 7.0747183338E-03 -6.4927697131E-03 + -8.2783022347E-03 -4.5496104406E-03 2.4150298375E-04 + -5.2269147720E-06 -1.3048125100E-02 2.0446457777E-04 + 3.8806578958E-03 1.2073258753E-03 2.7049467717E-03 + -2.3558329956E-03 9.8019439655E-04 1.6444557336E-03 + 1.1089744943E-02 -8.6590263598E-04 -5.8164986477E-03 + 6.5721950080E-03 4.4437395091E-03 5.8984993119E-03 + -3.2425992017E-03 8.2667345420E-03 -7.0460408001E-03 + -3.2982636154E-04 -5.6745808022E-03 -4.0499238472E-03 + 5.9682841236E-03 -7.0666447790E-03 9.3977167214E-03 + -4.9143923726E-04 -4.9509275254E-03 1.3263943542E-02 + -2.8224463580E-03 -3.0050526157E-03 -4.0011343047E-03 + -9.2325935534E-04 -1.9837584085E-03 -1.2646660496E-03 + -4.1028325269E-03 -9.1673122377E-03 2.1881704727E-04 + -7.2879759588E-03 -5.1204726181E-03 -1.2889475062E-04 + -1.0184658649E-02 1.4073568819E-03 7.5923868032E-04 + 8.9151875902E-04 1.9274039093E-03 1.1636422162E-03 + -3.5064279903E-04 -2.5830869629E-03 -7.4239105609E-04 + -1.5507431580E-03 -1.6738481302E-03 -1.1415540536E-03 + -3.5428069625E-03 -3.3788070632E-04 -4.1954338356E-04 + -1.4251858947E-03 1.2764095234E-03 2.2962192654E-03 + -2.9108123863E-03 2.6703104958E-05 4.5183961898E-04 + -8.7790887292E-05 -9.2252341020E-04 1.2822865528E-03 + -3.7113751775E-03 -1.2090522775E-03 1.3739007514E-03 + -2.3502991780E-03 -1.7409036813E-03 7.1242791193E-04 + 5.5148549968E-04 -8.1232443031E-04 3.2573216029E-03 + -1.5508552685E-03 -2.0372038261E-03 -2.0083736295E-03 + -1.1042031143E-03 9.2298353017E-04 1.4951431055E-03 + -6.2060864399E-04 -1.1323196518E-03 5.5864524284E-04 + 1.6473706639E-04 -1.3118785217E-03 -3.5956713161E-03 + -5.0386318970E-04 7.1904826128E-04 1.3104851346E-03 + 1.1855775861E-03 -3.1757705768E-04 2.5398833173E-03 + 2.4548716406E-03 2.7335149522E-03 -2.1330132319E-03 + 3.1593549050E-03 2.2655938082E-03 -6.2915810208E-04 + 2.2844973265E-03 -1.0731615581E-03 5.0961182945E-03 + 3.5892382476E-03 1.4119983019E-03 3.1959981810E-05 + 3.2933719457E-03 1.4333300255E-03 -4.3183086215E-04 + 7.9769132918E-04 -2.4160556279E-03 1.4124338857E-03 + 8.6828995517E-04 2.3544430469E-03 -8.1053263877E-04 + -3.4256731596E-03 -5.5784517243E-04 8.9159460916E-04 + 1.7573063056E-03 -2.7739292481E-03 1.7127417718E-03 + 1.5296932769E-03 -1.6450113838E-05 1.3072195214E-03 + 1.4082949912E-04 5.9377249641E-04 2.3465154925E-04 +:F: + -2.0622074500E-01 6.5892270988E-02 -1.9760971175E-02 + -1.3622239399E-01 -8.7045591049E-02 -4.7668947677E-02 + -5.4897794582E-02 -5.5057678979E-02 -1.5078312346E-01 + 2.0173222966E-02 1.0904101921E-01 -1.6413334109E-01 + -2.5215630126E-01 -1.2905815448E-01 -2.8368381679E-02 + -1.9706701489E-02 1.4178827193E-01 1.9593250807E-02 + 8.6498338042E-02 1.2846798702E-02 7.1923686201E-03 + 2.0852237779E-03 1.6294898856E-01 -4.0693842627E-02 + -1.2223980268E-01 7.1209197643E-02 1.3386415142E-01 + -1.1422067344E-01 -2.3735620821E-01 2.2428920799E-01 + 5.2946487052E-02 -1.2057889574E-02 -9.4851280703E-03 + 1.2093765216E-01 -6.9884549992E-03 5.6993661216E-02 + -8.7460192244E-02 8.0361436608E-02 6.8545061907E-03 + 6.8378080636E-02 1.0633324024E-01 -1.0339233325E-02 + -1.7618237213E-02 -4.6185164841E-02 -1.0278519343E-01 + 2.0311360909E-01 1.6809557432E-01 1.5915700643E-01 + 6.9304069524E-02 4.4341625186E-02 -3.0729563690E-03 + 2.4185771950E-02 -5.9275679394E-02 2.1065364433E-01 + 1.0471200407E-01 5.4122386487E-02 1.5017471954E-01 + 9.9601924116E-02 -1.2178649205E-01 6.8119047493E-02 + 3.3035418833E-02 -8.3869449267E-02 2.1805450047E-02 + 9.5304754299E-02 1.5167410627E-01 1.3134276046E-01 + -2.9155163374E-02 -9.3823862266E-02 -2.2186637158E-02 + 1.4485421525E-01 -1.5423894076E-03 -6.1604448547E-02 + 5.3859338642E-02 -4.9542187774E-02 -1.6043888662E-02 + -1.6974960059E-01 1.3268441539E-01 -2.1089569275E-01 + 1.5773576997E-01 2.0994928056E-03 2.7086311062E-01 + -5.3484484612E-01 -1.8055752178E-01 7.9692687755E-02 + 9.7565965753E-03 6.9450455899E-02 2.5918979514E-02 + 5.0812737164E-02 9.2161276530E-02 2.4510489515E-01 + -1.4946599915E-01 -4.7539986700E-02 -6.0200420455E-03 + 3.7767897335E-03 1.1068160566E-01 -7.2392045870E-02 + 7.6817146132E-02 -2.6241164086E-02 -3.0766202038E-01 + 1.3056688299E-01 2.9990927683E-01 1.4983514720E-01 + 2.0875944139E-01 -1.9987027636E-01 -2.4169898022E-01 + 2.0198608061E-02 1.7972982797E-01 -3.9965436578E-02 + -2.1937128157E-01 -1.0671053794E-01 -1.8409399179E-01 + -9.9569172908E-02 -8.7414707292E-02 1.7717169718E-01 + 3.1613557914E-01 2.0543770285E-01 -5.4244059423E-02 + -9.4307088615E-02 -7.8226413896E-02 -1.8989040769E-02 + 1.8773001136E-01 2.1178486743E-02 2.0653644274E-01 + 2.1015665368E-01 -1.2385038804E-01 1.3801243389E-01 + 4.5079769474E-02 5.0162352878E-02 -1.2216518376E-02 + 2.3786952363E-01 9.4659032619E-02 5.8387091860E-01 + -7.6158153033E-02 -4.9406414298E-02 -2.3018590700E-01 + -8.7284825236E-02 -7.8721066015E-02 3.8258146613E-02 + -1.5936800036E-02 2.5265919607E-02 2.7074180354E-01 + 1.7476323736E-01 1.2568148563E-01 -5.4727281510E-02 + 5.8513173446E-02 -2.5266229109E-03 3.1878030780E-02 + -1.6520993392E-01 -8.9080357830E-02 3.9073759769E-02 + -2.9237051785E-01 -1.0161325862E-01 -6.6266891188E-02 + -5.5106294145E-02 1.9154082531E-01 2.6655813778E-02 + 1.1300947645E-01 1.7285004043E-01 -2.1757357595E-01 + -2.0823438061E-01 1.6401237024E-01 3.7591375175E-02 + -1.3501805379E-01 3.7159579308E-02 1.4466276973E-01 + -2.1484643553E-02 -2.3499011932E-01 -1.0925075654E-01 + -4.8929123822E-02 1.7274032977E-01 1.2657089443E-02 + -1.9438234683E-01 -3.5149881395E-01 -1.0801056865E-01 + -1.6840040242E-02 9.3181826221E-02 -1.0599939025E-01 + -9.4448489727E-02 -8.3836937236E-02 1.1635695016E-01 + -3.0098447818E-02 -1.2366881474E-01 -8.4901243290E-05 + 5.9345395509E-02 2.9651241036E-02 -3.5191761394E-02 + -3.7576745485E-01 -4.3570994706E-03 -3.0485546702E-01 + 1.3413668690E-01 2.2414723716E-02 4.4538924907E-02 + -2.5973341980E-01 6.4602844760E-02 -1.5851763260E-01 + 2.4455391471E-01 3.5499172136E-01 -1.8821880276E-01 + 1.9317305981E-01 -1.4950779577E-02 -2.7934921647E-01 + -2.0129950272E-02 8.2803608136E-02 2.4165744195E-02 + -4.8948209780E-02 -7.9181741685E-02 -8.0243532536E-03 + -3.7187504620E-01 -5.1700039021E-01 -2.2722903016E-01 + 6.3801657065E-01 -3.9493115651E-02 -5.1880373992E-01 + 1.0360139468E-01 -9.1892667158E-02 -1.2874578013E-01 + 9.6778446296E-02 -1.1427328042E-01 -2.3803822526E-01 + -1.8056281100E-01 -2.8454018316E-02 3.1494202998E-01 + -8.3571145640E-02 1.2586564897E-01 5.1761784743E-02 + 1.9006641147E-01 1.0010696922E-01 4.2628957642E-01 + 2.8460049273E-02 -1.3051870562E-01 -1.1473440187E-02 + -6.5724787590E-02 -4.8528466607E-01 -3.4416811396E-01 + -2.1923492607E-03 1.1409157962E-01 3.3372248624E-01 + 1.7749594396E-02 1.1321770192E-01 1.8523565169E-01 + 2.7066018857E-01 3.7761809894E-02 -5.7592674419E-03 +:STRIO: + -2.5569976308E+02 -5.4015964855E+00 2.8917302240E+01 + -5.4015964855E+00 -1.7188589428E+02 2.4512427136E+01 + 2.8917302240E+01 2.4512427136E+01 -2.1717912418E+02 +:STRESS: + -2.4675709636E+02 -1.1217783614E+01 -3.6578693413E+01 + -1.1217783614E+01 -2.1817050335E+02 -1.0302910190E+01 + -3.6578693413E+01 -1.0302910190E+01 -2.6438249894E+02 +:PRESIO: 2.1492159385E+02 +:PRES: 2.4310336622E+02 +:PRESIG: 2.1760811377E+02 +:MIND: +H - H: 8.9398162902E-01 +O - O: 1.7708473526E+00 +H - O: 1.4927746089E+00 +:MDSTEP: 100 +:MDTM: 22.24 +:TWIST: 0 +:TEL: 50000 +:TIO: 49952.9963418315 +:TEN: -2.4708092779E+01 +:KEN: 2.3435811325E-01 +:KENIG: 2.3728758967E-01 +:FEN: -2.4942450893E+01 +:UEN: -2.4703279273E+01 +:TSEN: -2.3917161923E-01 +:TENX: -2.4693995235E+01 +:R: + 1.0345055154E+01 1.9900570505E+00 2.4834232069E+00 + 4.1602444595E+00 3.1986558906E+00 9.9841919061E+00 + 1.0800065067E-01 1.9016815301E+00 6.8038068442E+00 + 8.1551187613E+00 5.0769365245E+00 7.7214375387E+00 + 4.8496472025E+00 8.1186118786E+00 1.0808922576E+01 + 4.3563520074E+00 4.7694569609E+00 1.0490883704E+01 + 1.0360286983E+01 5.5678557369E+00 9.3387475531E+00 + 5.8494199701E+00 9.6643658673E+00 1.0568276082E+01 + 1.1956540420E+01 9.7606478300E+00 8.5318132996E+00 + 8.4691907797E+00 1.5235541592E+00 1.0314133706E+01 + 3.6990147229E+00 2.1122517726E+00 3.0565956557E-01 + 9.9426607156E+00 1.7137841608E+00 5.1947830124E-01 + 5.1139003597E+00 5.3920838600E+00 3.8989762318E+00 + 9.2675862021E+00 4.9014295527E+00 2.8436673712E+00 + 2.6253860248E+00 1.0168024108E+01 1.0312051628E+01 + 5.6597318879E-02 5.8471229582E+00 1.2718357497E+00 + 2.7559498382E-02 1.9454894984E+00 2.6959898145E+00 + 5.7742199445E+00 8.7166580422E+00 3.6660214313E-01 + 2.3406361877E+00 9.5736796489E+00 6.1663887970E+00 + 7.7382973241E+00 2.3066218297E+00 3.2666005976E+00 + 4.6757561615E+00 2.3713744418E+00 6.0511465159E+00 + 4.0054854219E+00 3.6896527860E+00 4.8003630367E+00 + 4.0281561623E+00 7.0697646136E+00 3.7673415856E+00 + 9.4625767515E+00 5.5500459572E+00 7.7613285148E+00 + 1.0632224261E+01 9.2040325936E+00 6.5789084989E+00 + 3.0616069719E+00 8.4044879653E+00 7.2518052011E+00 + 4.9123030577E+00 9.5826838321E+00 5.7237316320E+00 + 2.7719252526E+00 8.8798069488E+00 4.3459209457E+00 + 1.0794510644E+01 9.9388435782E+00 5.8389658693E-01 + 1.4765625496E+00 9.0706708729E+00 6.2276124661E+00 + 2.1904599902E+00 4.4252038893E+00 6.7785070726E+00 + 2.5699745542E+00 2.5266728321E+00 8.8829412437E+00 + 8.9435191604E+00 1.8364816142E+00 9.2020769120E+00 + 7.2618034406E+00 4.8901970533E+00 1.0487422106E+01 + 5.5713551476E-01 9.3883894699E+00 7.7082966552E+00 + 1.0304317978E+01 6.5760233555E+00 6.8172953653E+00 + 1.1570009410E+00 1.0141165253E+01 1.6891574500E+00 + 8.7555403945E+00 1.8038418793E+00 1.1115227422E+00 + 5.1249499200E+00 4.8057352277E-01 1.1732071460E+01 + 8.9516188384E+00 8.8248524651E-01 3.3830144403E+00 + 2.3518315742E+00 1.0653368408E+01 2.3488485312E+00 + 8.0456507462E+00 3.3186825895E+00 1.7182994336E+00 + 1.1934001613E+01 6.0889379067E+00 3.8467740890E+00 + 8.1931096325E+00 7.2661255559E+00 1.4876794048E+00 + 2.6520080597E-02 5.9882445797E+00 7.0420900954E+00 + 9.7349720807E+00 1.9630840129E+00 5.3386954679E+00 + 2.9477365229E+00 9.5940693988E+00 5.4974549768E+00 + 9.1300888111E+00 8.2329515491E+00 1.0950779345E+01 + 3.9756451246E+00 7.5559783245E-01 9.4399760187E+00 + 2.9753336592E+00 2.8239894973E+00 5.1889870530E+00 + 1.0330815097E+01 3.0100809935E+00 7.1749090987E+00 + 1.1289590813E+01 3.7398818074E+00 6.5557411159E+00 + 5.9784584071E+00 7.0897562204E+00 5.0149197499E+00 + 5.1984062590E+00 7.1659829545E+00 6.1697158564E+00 + 4.1725722073E-01 6.0307984929E-01 7.6961525684E-01 + 3.6786783512E+00 1.1573841804E+01 1.8030005796E-01 + 7.8994351499E+00 1.1388650226E+01 1.1400333551E+01 + 1.1058668547E+01 4.6248013266E+00 4.2911060218E-01 + 3.5549802297E+00 3.9724344536E+00 1.1467382934E+00 + 6.9338003087E+00 4.1848987698E+00 2.2985310244E-01 + 2.9051536339E-01 8.3076314198E+00 8.3379754186E-01 + 2.0851715846E+00 7.6473551725E+00 8.5727954337E-01 + 7.7137023070E+00 7.1517454880E+00 8.5965200176E-02 + 4.3269639922E-02 1.1474802948E+01 5.5942576751E+00 + 4.3491300078E+00 1.1750727076E+01 4.5777767869E+00 + 7.2047767726E+00 2.1583538798E-01 5.2619420747E+00 + 1.1562668710E+01 3.7113273654E+00 4.7456044236E+00 + 3.8117581793E+00 3.4779068266E+00 2.8074066763E+00 + 8.1798693868E+00 4.8031979827E+00 5.2936503484E+00 + 6.8458635495E-01 8.1250445666E+00 5.2165886955E+00 + 4.2311610096E+00 9.3159186772E+00 3.9074386806E+00 + 8.0342192714E+00 8.4947695456E+00 4.3813179123E+00 + 2.9034591510E-01 1.1669313930E+01 1.0580388375E+01 + 5.4568606141E+00 8.2054981897E-01 7.4279559738E+00 + 9.5803564516E+00 4.1162540125E-01 7.6893216430E+00 + 1.1892839265E+01 3.1820024641E+00 8.5798646499E+00 + 3.9660890866E+00 4.7783743201E+00 7.9159673824E+00 + 7.0012594758E+00 4.1470351254E+00 9.2032805288E+00 + 7.5838655998E-01 6.4179228254E+00 8.6012952540E+00 + 4.6590044398E+00 7.7549451640E+00 8.5149960305E+00 + 7.7960142328E+00 8.1741822330E+00 8.3691212100E+00 +:V: + -7.7061685191E-03 6.4143138763E-04 1.0761346742E-02 + -1.6449993990E-03 2.2154116642E-04 -1.2109163218E-02 + 7.3162299173E-03 6.5821212230E-03 -1.4424496732E-02 + -9.1038915863E-03 3.5930181507E-03 -5.9122737441E-03 + -3.7277059618E-03 5.4709444501E-03 1.2427806174E-03 + -8.5592446126E-03 -2.2904785982E-03 -9.6258408805E-04 + 7.3797709130E-03 -6.9966603286E-03 -9.5878427538E-03 + 6.2792241141E-03 5.1038379980E-03 -5.9022330772E-03 + 8.2939964232E-03 2.0506087187E-03 -5.0508456449E-03 + -5.9059321062E-03 4.5306761624E-03 -8.5210913997E-03 + 9.0612324147E-04 7.2361078684E-03 -4.5165087550E-03 + 8.9926800182E-03 2.2012712366E-03 -1.0072534621E-02 + 1.2674255924E-02 4.3855576314E-03 -1.3060882578E-03 + 1.4276345664E-02 -2.1525973960E-03 8.3919032135E-04 + -1.3117509967E-02 9.6254842321E-03 -1.2935695355E-02 + 8.1184197336E-03 9.4320921854E-03 7.6733914037E-03 + -1.0948377371E-02 1.3149288518E-02 2.0249550061E-03 + -6.3236465559E-03 -1.4720854126E-03 7.3456918607E-05 + 3.2934995966E-04 -8.3818124490E-03 2.5564084820E-05 + 1.0636880384E-02 -3.8118517522E-04 -8.8604198225E-03 + 2.2366248455E-04 1.9663058825E-02 6.6958387190E-03 + 8.3427990809E-03 -5.6541077283E-04 1.0719731728E-03 + 7.1250299044E-04 1.2931712819E-02 -5.1572291112E-03 + 1.0131248448E-02 4.1177456908E-03 7.0415801050E-03 + -5.6658567844E-03 -4.7548533638E-03 -6.0849714596E-03 + -7.4187530543E-03 3.4585762817E-03 3.1890903116E-03 + -6.1802882193E-03 1.1673893982E-03 -1.2035538929E-03 + -1.2265191138E-02 -5.0486181496E-03 1.0190091890E-02 + -1.6555162742E-02 1.7420145248E-03 8.3669669716E-05 + 1.6478549987E-02 -7.7061635654E-03 -1.5596941468E-02 + -3.0915795130E-03 6.2562687821E-03 -1.6959215438E-02 + 6.0914560420E-04 -5.8048936177E-03 -5.1023633155E-05 + 6.1922677667E-03 -6.2642811177E-03 -6.9127280838E-03 + -6.3036322216E-03 -1.4240137012E-04 2.1896293085E-03 + -4.1874871345E-03 3.1082031683E-03 -1.0708111932E-02 + 7.6282790765E-03 2.4970875498E-03 -1.2177791002E-02 + 1.6603999836E-03 -9.2651114321E-03 -1.0614680424E-03 + 1.0198178869E-02 6.3619452187E-03 -2.6363513807E-03 + -2.6130792685E-03 7.2312545749E-03 -6.5475398485E-03 + -8.3275614971E-03 -4.6281472692E-03 2.2816778393E-04 + 1.0723195573E-04 -1.3030970331E-02 3.4113496616E-04 + 4.0047859671E-03 1.1497059401E-03 2.8156779681E-03 + -2.3359203362E-03 1.0119046527E-03 1.6239158335E-03 + 1.1309589513E-02 -7.9660512641E-04 -5.2811279811E-03 + 6.5265974821E-03 4.4110897632E-03 5.7171321367E-03 + -3.3111883394E-03 8.2189032217E-03 -7.0449970271E-03 + -1.6389757060E-04 -5.5782460059E-03 -3.9880736877E-03 + 6.1044452081E-03 -6.9868880414E-03 9.3612206179E-03 + -4.7071189016E-04 -4.9608428817E-03 1.3291193140E-02 + -2.9851749748E-03 -3.1081333286E-03 -3.9399009697E-03 + -1.2041275950E-03 -2.0772856128E-03 -1.2735952042E-03 + -4.1118839082E-03 -8.9999890133E-03 2.1966234605E-04 + -7.2015752291E-03 -5.0477102482E-03 -2.7461063371E-04 + -1.0322777272E-02 1.4852430578E-03 8.0458615157E-04 + 8.8312203604E-04 1.9420714201E-03 1.1902756487E-03 + -3.5267188384E-04 -2.6083808827E-03 -7.4742067200E-04 + -1.5559562278E-03 -1.6667606200E-03 -1.1395422811E-03 + -3.5633802691E-03 -3.6906184297E-04 -4.3417834863E-04 + -1.4477563939E-03 1.3139569727E-03 2.2087837184E-03 + -2.9257938912E-03 1.0132249578E-05 4.8133342959E-04 + -1.4120101617E-04 -9.1867830757E-04 1.2808390228E-03 + -3.6567588153E-03 -1.2296658745E-03 1.3697053228E-03 + -2.3849523932E-03 -1.7386319969E-03 6.7151730129E-04 + 5.6247587865E-04 -8.0537587406E-04 3.2568758467E-03 + -1.5818592649E-03 -2.0099614311E-03 -2.0275033409E-03 + -1.0746658580E-03 9.4582954223E-04 1.4763073969E-03 + -5.9881752039E-04 -1.1318527169E-03 5.2510009800E-04 + 1.7459499451E-04 -1.3347407115E-03 -3.5256785812E-03 + -5.1403317502E-04 7.1256466705E-04 1.3078778006E-03 + 1.1396198571E-03 -3.8002675233E-04 2.5016199533E-03 + 2.5278502471E-03 2.7209414927E-03 -2.2041280324E-03 + 3.1757621157E-03 2.2652759711E-03 -6.4277501450E-04 + 2.2904652238E-03 -1.0875107536E-03 5.0649617599E-03 + 3.5780187009E-03 1.4128416511E-03 7.0309108128E-05 + 3.2894293091E-03 1.4354889444E-03 -4.2671862552E-04 + 8.1819398537E-04 -2.4165965889E-03 1.4611349919E-03 + 8.6957679228E-04 2.3444974587E-03 -8.1850956030E-04 + -3.4375904363E-03 -6.0788373290E-04 8.3632067229E-04 + 1.7662538571E-03 -2.7608509143E-03 1.7547492388E-03 + 1.5291019165E-03 -2.5534672210E-06 1.3265254476E-03 + 1.6775722844E-04 6.0284987995E-04 2.3262542759E-04 +:F: + -1.0724926457E-02 -2.2420245201E-03 3.0528170766E-02 + -7.7478457966E-03 -6.0697506207E-02 2.6235147148E-02 + 8.7130761206E-02 -9.7185842553E-02 -1.6874750205E-02 + -8.2923708179E-02 -1.9242968087E-02 -1.9960572833E-02 + -3.1708846120E-02 -1.5292810209E-02 3.2647403433E-02 + -2.2653534238E-02 5.4284923352E-02 3.4692765319E-02 + -1.8892274333E-02 1.4459982574E-02 6.0980775278E-02 + 6.4446855679E-03 3.7426534563E-02 -1.4797523079E-02 + -1.5332311405E-01 7.8236654010E-02 2.1060021743E-01 + -5.2480464284E-02 -1.0432624128E-02 1.3803150429E-01 + -1.2407926192E-02 -3.9766586334E-02 -6.9802285970E-02 + 7.2640419986E-02 -5.5438409585E-03 -7.7416491612E-02 + 4.2166460767E-02 3.8602420557E-02 4.5040295271E-03 + 1.0633953754E-03 2.2550451236E-02 -3.5358689456E-03 + 6.6270667270E-03 -2.7979388201E-02 -4.1168110301E-02 + 2.7699003076E-02 -5.3801232023E-03 6.6327620269E-02 + 4.1949442145E-02 5.2881052104E-03 3.2947140329E-02 + -2.8862050600E-02 2.0665375627E-02 4.1316413666E-02 + 5.9530267839E-02 3.1643631392E-01 4.4076056082E-01 + -4.2362808127E-02 1.1236839538E-02 1.1996329282E-02 + 1.0677208420E-02 2.3353047859E-02 3.1075021103E-03 + 7.6418421001E-02 7.2515158440E-02 1.0142066666E-01 + -4.9479295597E-03 -9.4376118447E-02 -3.3632626651E-02 + 8.4090155329E-02 3.1738491728E-02 2.8418530650E-02 + -6.9005631077E-02 -2.6277942807E-03 7.0479051751E-03 + 1.8079935241E-02 -2.9687416250E-02 6.8702998381E-02 + 1.2371672390E-01 -1.5572579419E-02 1.3941087334E-01 + -2.5108674648E-01 -1.5168151658E-01 -1.2442416350E-01 + -8.9115442930E-02 3.4167472861E-02 4.5919540573E-03 + -2.5612050198E-01 -6.3737415954E-02 1.9665797950E-01 + -1.5637237800E-02 -2.6741908432E-03 -4.4700357417E-02 + -1.1835354928E-02 -4.3807361988E-02 1.4703909751E-02 + 4.0534544227E-02 6.4394431764E-02 -8.0961074753E-02 + 9.4072478650E-02 2.1786813867E-01 1.7192458693E-01 + 1.1216398904E-01 -5.5999990341E-02 -7.8836623003E-02 + -2.3747349909E-02 5.6520201830E-02 -5.0967526826E-02 + -2.8387132304E-02 6.3101277539E-02 6.2300522911E-02 + -8.0673533354E-02 -4.3614013946E-02 1.5316506927E-02 + 1.3668051824E-01 5.7393280729E-02 -2.9210149964E-02 + 2.4414283494E-02 -5.1522448854E-02 -5.1889661707E-03 + 1.1867103679E-02 3.6897269864E-02 3.5585954377E-02 + 1.9216889360E-03 1.9032976034E-02 5.2779500911E-02 + -4.7511835652E-03 4.0396950519E-03 -2.7718866487E-02 + 1.2881560920E-01 3.0160130460E-02 3.7859345423E-01 + -1.8683035520E-02 -1.7948576306E-02 -1.0418546270E-01 + -2.7577096871E-02 -2.3672856754E-02 -2.1485194717E-02 + 3.1111686130E-01 1.5772032379E-01 -1.5239739961E-01 + 5.4249954958E-02 3.0830697114E-02 -2.9944438509E-02 + -2.0686716330E-02 -4.5866666841E-03 -1.1604280757E-02 + -1.1761545429E-01 -8.7498407469E-02 7.8072621156E-02 + -2.0414448609E-01 -6.0173112704E-02 5.3097925522E-02 + 4.7730437073E-02 1.2482804053E-01 -2.5618983754E-02 + 5.5762796724E-02 -3.2872256365E-02 -4.0762310801E-02 + -1.5324459353E-02 -2.8764294249E-02 4.1281170097E-02 + 1.6441748759E-03 1.3720200588E-01 2.1124234852E-01 + -1.2231848903E-03 -7.8153511834E-02 5.0831061900E-02 + 1.5206677270E-03 -4.4663941697E-02 3.4907444266E-02 + -3.6066105293E-02 -8.2410441217E-02 -9.1256444626E-02 + -2.7738616814E-01 4.1469262348E-01 -1.1652958449E+00 + -6.7797533068E-02 -1.5022880336E-01 2.9184737395E-01 + -7.2140284696E-01 1.9339531466E-01 -4.1892231632E-02 + 7.7306854936E-01 -2.9992462817E-01 -4.7066426262E-02 + -7.3239689582E-02 6.5667753798E-02 -2.8388790293E-01 + 1.1529365577E-02 8.9210688745E-02 -1.0561577867E-01 + -1.5127462806E-01 3.5373002071E-01 -7.7390209180E-02 + 1.9043765813E-01 -4.8433596951E-02 -1.0247807724E-01 + 1.2447852004E-01 4.0580797165E-02 -2.0296869968E-01 + 1.5633630021E-01 -3.8304806519E-01 1.0230785995E+00 + -8.5952973213E-02 -2.4319586705E-02 -5.0778079146E-02 + -2.9598181211E-01 -3.5807573647E-01 -3.5493363365E-01 + 3.4954436811E-01 -1.8374942980E-01 -4.4789528540E-01 + 7.4563460452E-02 4.9301426270E-02 -5.2642683771E-02 + -5.1071142374E-02 -6.9970197659E-02 -2.8693142065E-01 + -3.7986645871E-02 1.6591860894E-02 2.2516782144E-01 + -2.7411280100E-02 -1.1953968096E-01 2.7574705118E-02 + 8.5562576163E-02 -6.7092125549E-02 2.3654144254E-01 + -2.4923984677E-02 -4.9299505162E-02 -8.7351248892E-02 + -4.4660970892E-02 -2.1077717664E-01 -4.5008380989E-01 + 9.8775000775E-02 1.1694852682E-01 2.2968976428E-01 + -5.1818132129E-02 8.2974471196E-02 6.4950834288E-02 + 1.0659903455E-01 8.0223434718E-02 -2.6752231024E-02 +:STRIO: + -2.5794504065E+02 -5.9332928457E+00 2.8320336417E+01 + -5.9332928457E+00 -1.7155735584E+02 2.4864029980E+01 + 2.8320336417E+01 2.4864029980E+01 -2.1681238605E+02 +:STRESS: + -2.6048625451E+02 -9.6374199484E+00 -2.2666341766E+00 + -9.6374199484E+00 -2.4136637634E+02 -1.0014947087E+01 + -2.2666341766E+00 -1.0014947087E+01 -3.0966090659E+02 +:PRESIO: 2.1543826085E+02 +:PRES: 2.7050451248E+02 +:PRESIG: 2.1813123911E+02 +:MIND: +H - H: 9.0358121646E-01 +O - O: 1.7516597750E+00 +H - O: 1.4858387851E+00 diff --git a/utils/mdanalysis/examples/H2O/H2O.inpt b/utils/mdanalysis/examples/H2O/H2O.inpt new file mode 100644 index 00000000..b019708b --- /dev/null +++ b/utils/mdanalysis/examples/H2O/H2O.inpt @@ -0,0 +1,44 @@ + +# Test: H2O (4*2*2) # +CELL: 12.00059723037042 12.00059723037042 12.00059723037042 +MESH_SPACING: 0.14 # units in bohr. check on small system. rule of thumb: start at ~0.4 - 0.5 then decrease until pressure is converged (1%). can be done at lowest temperature of interest +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-4 +CALC_STRESS: 1 +#ELEC_TEMP: 50000 +ELEC_TEMP_TYPE: fd +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1.0 +NSTATES: 432 # check on small system , increase until energies, forces and pressure are converged (1%), scales with system size. can be done at lowest temperature of interest +REFERENCE_CUTOFF: 0.5 # has to be smaller than half the minimum distance. 0.5 is what we use at "small" T, 0.2 - 0.25 at 1 MK. + +SP_FLAG: 1 +SP_SMEARING: 0.01 # units are hartree. rule of thumb: factor of 1/50 - 1/100 of the actual smearing in hartree + +MD_FLAG: 1 +ION_TEMP: 50000 +MD_METHOD: NVT_NH +MD_NSTEP: 100 +MD_TIMESTEP: 0.1 # 100 MD step to cover the minimum distance between atoms. note for 100 000 K 0.1 is probably ok and 0.01 for 1 MK. + + + + + + # MLFF parameters +MLFF_FLAG: 1 +MLFF_ANGULAR_BASIS: 6 # Lmax (maximum order of spherical harmonics in SOAP) +MLFF_RADIAL_BASIS: 8 # N_R (Number of raddial basis functions in SOAP) +MLFF_RCUT_SOAP: 10 # (Cutoff radius for the SOAP descriptor) +MLFF_hnl_FILE: ../hnl_N_8.txt # (name of hnl file which has h_nl and d h_nl/ dr) - (Lmax, N_R and RCUT_SOAP has to be consistent with this file) +MLFF_MODEL_FOLDER: ./ +MLFF_INITIAL_STEPS_TRAIN: 7 # Initial number of MD steps where DFT calculation is imposed +MLFF_MAX_STR_STORE: 1000 # This is the maximum number of structure for which memory is allocated to store MLFF data +MLFF_MAX_CONFIG_STORE: 10000 # This is the maximum number of atomic descriptors per element type that is stored +MLFF_SCALE_FORCE: 1.0 # Scaling of force relative to energy +MLFF_SCALE_STRESS: 1.0 1.0 1.0 1.0 1.0 1.0 # Scaling of stress relative to energy +MLFF_REGUL_MIN: 1.00E-10 # regularization hyperparameters are chosen such that condition number of matrix to be inverted is less than 1/REGUL_MIN_MLFF +MLFF_FACTOR_MULTIPLY_SIGMATOL: 1.001 # Parameter to control sigma_tol (always use >1) closer to will result in more DFT calulations +MLFF_IF_SPARSIFY_BEFORE_TRAIN: 1 # choose 0 if there is no sparsification just before training +MLFF_DFT_FQ: 1000 #Variable to set the frequency at which DFT will be performed during MLFF diff --git a/utils/mdanalysis/examples/H2O/H2O.mdanalysis.inpt b/utils/mdanalysis/examples/H2O/H2O.mdanalysis.inpt new file mode 100644 index 00000000..214acdf4 --- /dev/null +++ b/utils/mdanalysis/examples/H2O/H2O.mdanalysis.inpt @@ -0,0 +1,26 @@ + +SYSTEM_NAME: H2O # Name of the system. This will determine the names of the file (e.g. C2.out, C2.aimd, C2.out_01 etc) +N_FOLDERS: 1 # Number of folders used to run the simulation (Each folder will be considered a MD trajectory with an indepedent starting point) +FOLDER_PATH_SIMULATIONS: ./ # Location of the folders +N_SIMULATIONS_FOLDER: 1 # Number of simulation run within each folder (If it has 3 simulations, C2.out, C2.out_01, C2.out_02 files are expected.) + + +N_EQUIL: 10 # Number of MD steps for equilibriation + + +PCF_FLAG: 0 # Flag to do a pair correlation function calculation +RANGE_PCF: 10 # Maximum radial distance to be considered +SIZE_HIST_PCF: 100 # Total number of spherical shells to be considered + +SELF_DIFFUSION_FLAG: 1 # Flag to do self-diffusion coefficient calculation using integration of VACF +BLOCK_LENGTH_SELF_DIFFUSION: 10 15 # Block length + + +INTER_DIFFUSION_FLAG: 1 # Flag to do inter-diffusion coefficient calculation using integration of VACF +BLOCK_LENGTH_INTER_DIFFUSION: 20 # Block length + +VISCOSITY_FLAG: 1 # Flag to do shear viscosity calculation using integration of VACF +BLOCK_LENGTH_VISCOSITY: 20 # Block length + +INTERNAL_ENERGY_FLAG: 1 # Flag to get the mean and error bar of total internal energy (ha/atom) +PRESSURE_FLAG: 1 # Flag to get the mean and error bar of total pressure (GPa) diff --git a/utils/mdanalysis/examples/H2O/H2O.out b/utils/mdanalysis/examples/H2O/H2O.out new file mode 100644 index 00000000..ec6a3800 --- /dev/null +++ b/utils/mdanalysis/examples/H2O/H2O.out @@ -0,0 +1,1904 @@ +*************************************************************************** +* SPARC (version June 16, 2024) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Tue Jul 9 18:18:43 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 12.0005972303704 12.0005972303704 12.0005972303704 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 86 86 86 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 50000 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 432 +CHEB_DEGREE: 43 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NVT_NH +MD_TIMESTEP: 0.1 +MD_NSTEP: 500000 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 50000 +ION_TEMP_END: 50000 +QMASS: 1653.65493345972 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-04 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-06 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-07 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 1.95E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +MLFF_FLAG: 1 +MLFF_INITIAL_STEPS_TRAIN: 7 +MLFF_IF_ATOM_DATA_AVAILABLE: 0 +MLFF_hnl_FILE: ../hnl_N_8.txt +MLFF_MODEL_FOLDER: ./ +MLFF_DESCRIPTOR_TYPE: 0 +MLFF_PRINT_FLAG: 1 +MLFF_RADIAL_BASIS: 8 +MLFF_ANGULAR_BASIS: 6 +MLFF_MAX_STR_STORE: 500 +MLFF_MAX_CONFIG_STORE: 5000 +MLFF_RCUT_SOAP: 10.000000 +MLFF_KERNEL_TYPE: 0 +MLFF_WT_THREE_BODY_SOAP: 1.000000 +MLFF_REGUL_MIN: 1.00E-10 +MLFF_FACTOR_MULTIPLY_SIGMATOL: 1.001000 +MLFF_IF_SPARSIFY_BEFORE_TRAIN: 1 +MLFF_EXPONENT_SOAP: 4.000000 +MLFF_TOL_FORCE: 5.00E-10 +MLFF_SCALE_FORCE: 1.000000 +MLFF_SCALE_STRESS: 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 +MLFF_DFT_FQ: 100 +SP_FLAG: 1 +PRINT_SPDFT: 0 +SP_ISESPLIT_CONST: 0 +SP_SMEARING: 0.01 +SP_TOL_OCC: 1e-12 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: D2O +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +12.000597230370420 0.000000000000000 0.000000000000000 +0.000000000000000 12.000597230370420 0.000000000000000 +0.000000000000000 0.000000000000000 12.000597230370420 +Volume: 1.7282580164E+03 (Bohr^3) +Density: 3.1288459413E-01 (amu/Bohr^3), 3.5061450451E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 224 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 4 7 8 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 224 +Mesh spacing : 0.139542 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : H2O.out +MD output printed to : H2O.aimd +Total number of atom types : 2 +Total number of atoms : 81 +Total number of electrons : 270 +Atom type 1 (valence electrons) : H 1 +Pseudopotential : ../H_O_pots/H-1-0.5-loc-pbe.psp8 +Atomic mass : 2.014102 +Pseudocharge radii of atom type 1 : 6.56 6.56 6.56 (x, y, z dir) +Number of atoms of type 1 : 54 +Atom type 2 (valence electrons) : O 8 +Pseudopotential : ../H_O_pots/O-8-0.7-pbe.psp8 +Atomic mass : 15.9994 +Pseudocharge radii of atom type 2 : 6.56 6.56 6.56 (x, y, z dir) +Number of atoms of type 2 : 27 +Estimated total memory usage : 14.79 GB +Estimated memory per processor : 67.60 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4937199232E+01 3.565E-02 9.805 +2 -2.4930301593E+01 1.524E-02 2.912 +3 -2.4929304710E+01 4.922E-03 2.901 +4 -2.4929155373E+01 5.446E-04 2.891 +5 -2.4929152832E+01 1.433E-04 2.906 +6 -2.4929153839E+01 8.823E-05 2.900 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3652704325E+00 (Ha) +Min. KS Occupation : 1.7926470751E-10 +Max. PW eigenvalue : 6.1058980378E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4929153839E+01 (Ha/atom) +Total free energy : -2.0192614610E+03 (Ha) +Band structure energy : -1.0024767189E+03 (Ha) +Exchange correlation energy : -2.3046485222E+02 (Ha) +Self and correction energy : -2.6165769026E+03 (Ha) +-Entropy*kb*T : -1.7548226232E+01 (Ha) +Fermi level : 3.9517981974E-01 (Ha) +RMS force : 2.1558344360E-01 (Ha/Bohr) +Maximum force : 2.2042229837E-01 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.8234954339E+02 (GPa) +Maximum stress : 5.2146193693E+02 (GPa) +Time for stress calculation : 0.269 (sec) +MD step time : 25.465 (sec) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4934607566E+01 7.390E-02 2.947 +2 -2.4929814336E+01 9.995E-03 2.917 +3 -2.4929903702E+01 9.936E-03 2.920 +4 -2.4929345532E+01 2.092E-03 2.937 +5 -2.4929320634E+01 2.311E-04 2.924 +6 -2.4929320656E+01 8.605E-05 2.894 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3502746335E+00 (Ha) +Min. KS Occupation : 1.9733379512E-10 +Max. PW eigenvalue : 6.1058933682E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4929320656E+01 (Ha/atom) +Total free energy : -2.0192749731E+03 (Ha) +Band structure energy : -1.0024965137E+03 (Ha) +Exchange correlation energy : -2.3047255732E+02 (Ha) +Self and correction energy : -2.6165263740E+03 (Ha) +-Entropy*kb*T : -1.7532518887E+01 (Ha) +Fermi level : 3.9539002990E-01 (Ha) +RMS force : 2.1435487619E-01 (Ha/Bohr) +Maximum force : 3.0005911772E-01 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.8207767652E+02 (GPa) +Maximum stress : 5.1969404391E+02 (GPa) +Time for stress calculation : 0.269 (sec) +MD step time : 18.251 (sec) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4934485321E+01 7.387E-02 2.944 +2 -2.4929687392E+01 9.971E-03 2.917 +3 -2.4929769571E+01 9.853E-03 2.923 +4 -2.4929221662E+01 2.110E-03 2.931 +5 -2.4929196466E+01 3.119E-04 2.902 +6 -2.4929196664E+01 7.820E-05 2.893 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3513648954E+00 (Ha) +Min. KS Occupation : 1.9622766041E-10 +Max. PW eigenvalue : 6.1058635671E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4929196664E+01 (Ha/atom) +Total free energy : -2.0192649297E+03 (Ha) +Band structure energy : -1.0025303748E+03 (Ha) +Exchange correlation energy : -2.3048776808E+02 (Ha) +Self and correction energy : -2.6166064277E+03 (Ha) +-Entropy*kb*T : -1.7512984568E+01 (Ha) +Fermi level : 3.9559022883E-01 (Ha) +RMS force : 2.1595720213E-01 (Ha/Bohr) +Maximum force : 3.7980778872E-01 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.8224602100E+02 (GPa) +Maximum stress : 5.1749376337E+02 (GPa) +Time for stress calculation : 0.266 (sec) +MD step time : 18.321 (sec) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4928991236E+01 2.811E-04 2.922 +2 -2.4928991496E+01 7.273E-05 2.889 +Total number of SCF: 2 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3539877172E+00 (Ha) +Min. KS Occupation : 1.9319467888E-10 +Max. PW eigenvalue : 6.1058286552E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4928991496E+01 (Ha/atom) +Total free energy : -2.0192483112E+03 (Ha) +Band structure energy : -1.0025977679E+03 (Ha) +Exchange correlation energy : -2.3050926242E+02 (Ha) +Self and correction energy : -2.6162327397E+03 (Ha) +-Entropy*kb*T : -1.7489705203E+01 (Ha) +Fermi level : 3.9574654697E-01 (Ha) +RMS force : 2.2030684418E-01 (Ha/Bohr) +Maximum force : 4.4323016708E-01 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.8284689313E+02 (GPa) +Maximum stress : 5.1451479641E+02 (GPa) +Time for stress calculation : 0.272 (sec) +MD step time : 6.728 (sec) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4928665097E+01 3.897E-04 2.952 +2 -2.4928666636E+01 4.175E-04 2.918 +3 -2.4928665318E+01 1.057E-04 2.968 +4 -2.4928665455E+01 3.240E-05 2.964 +Total number of SCF: 4 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3550188985E+00 (Ha) +Min. KS Occupation : 1.9216658118E-10 +Max. PW eigenvalue : 6.1057826141E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4928665455E+01 (Ha/atom) +Total free energy : -2.0192219018E+03 (Ha) +Band structure energy : -1.0026605048E+03 (Ha) +Exchange correlation energy : -2.3053900524E+02 (Ha) +Self and correction energy : -2.6161415443E+03 (Ha) +-Entropy*kb*T : -1.7465546202E+01 (Ha) +Fermi level : 3.9593285524E-01 (Ha) +RMS force : 2.2726091349E-01 (Ha/Bohr) +Maximum force : 4.7831978504E-01 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.8362823533E+02 (GPa) +Maximum stress : 5.1065452306E+02 (GPa) +Time for stress calculation : 0.273 (sec) +MD step time : 12.847 (sec) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4928234930E+01 3.698E-04 3.008 +2 -2.4928236357E+01 3.945E-04 2.979 +3 -2.4928235758E+01 1.075E-04 2.958 +4 -2.4928235457E+01 3.163E-05 2.956 +Total number of SCF: 4 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3546531724E+00 (Ha) +Min. KS Occupation : 1.9279512149E-10 +Max. PW eigenvalue : 6.1057130632E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4928235457E+01 (Ha/atom) +Total free energy : -2.0191870720E+03 (Ha) +Band structure energy : -1.0027416053E+03 (Ha) +Exchange correlation energy : -2.3057185116E+02 (Ha) +Self and correction energy : -2.6161804958E+03 (Ha) +-Entropy*kb*T : -1.7441272078E+01 (Ha) +Fermi level : 3.9608418809E-01 (Ha) +RMS force : 2.3647323237E-01 (Ha/Bohr) +Maximum force : 4.7939100958E-01 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.8492926221E+02 (GPa) +Maximum stress : 5.0655551254E+02 (GPa) +Time for stress calculation : 0.289 (sec) +MD step time : 13.074 (sec) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4927743530E+01 2.829E-04 2.994 +2 -2.4927744641E+01 1.518E-04 2.981 +3 -2.4927744478E+01 1.292E-04 2.951 +4 -2.4927744453E+01 1.492E-05 2.959 +Total number of SCF: 4 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3526925571E+00 (Ha) +Min. KS Occupation : 1.9536001649E-10 +Max. PW eigenvalue : 6.1056331578E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4927744453E+01 (Ha/atom) +Total free energy : -2.0191473007E+03 (Ha) +Band structure energy : -1.0028154391E+03 (Ha) +Exchange correlation energy : -2.3060997347E+02 (Ha) +Self and correction energy : -2.6163643372E+03 (Ha) +-Entropy*kb*T : -1.7419780497E+01 (Ha) +Fermi level : 3.9621621343E-01 (Ha) +RMS force : 2.4771367313E-01 (Ha/Bohr) +Maximum force : 5.7885936645E-01 (Ha/Bohr) +Time for force calculation : 0.104 (sec) +Pressure : 2.8636244851E+02 (GPa) +Maximum stress : 5.0203067767E+02 (GPa) +Time for stress calculation : 0.269 (sec) +MD step time : 13.159 (sec) +=================================================================== + Self Consistent Field (SCF#8) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4927017122E+01 2.919E-04 2.992 +2 -2.4927018571E+01 8.281E-05 2.950 +Total number of SCF: 2 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3522760288E+00 (Ha) +Min. KS Occupation : 1.9597383963E-10 +Max. PW eigenvalue : 6.1055335015E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4927018571E+01 (Ha/atom) +Total free energy : -2.0190885042E+03 (Ha) +Band structure energy : -1.0028903788E+03 (Ha) +Exchange correlation energy : -2.3064813093E+02 (Ha) +Self and correction energy : -2.6166963470E+03 (Ha) +-Entropy*kb*T : -1.7401153807E+01 (Ha) +Fermi level : 3.9629641503E-01 (Ha) +RMS force : 2.6081792303E-01 (Ha/Bohr) +Maximum force : 7.2152718129E-01 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.8825614248E+02 (GPa) +Maximum stress : 4.9767684991E+02 (GPa) +Time for stress calculation : 0.273 (sec) +MD step time : 8.199 (sec) +==================================================================== + Energy and force calculation (MLFF #9) +==================================================================== +Free energy per atom : -2.4927662397E+01 (Ha/atom) +Total free energy : -2.0191406542E+03 (Ha) +RMS force : 2.1685461526E-01 (Ha/Bohr) +Maximum force : 3.5973111420E-01 (Ha/Bohr) +Pressure : 2.7975477176E+02 (GPa) +Maximum stress : 4.7604287863E+02 (GPa) +MD step time : 0.186 (sec) +=================================================================== + Self Consistent Field (SCF#10) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4924991147E+01 8.353E-03 3.055 +2 -2.4924966510E+01 5.787E-03 3.018 +3 -2.4924825570E+01 3.184E-03 3.007 +4 -2.4924770218E+01 5.730E-04 2.991 +5 -2.4924767797E+01 1.837E-04 3.012 +6 -2.4924767992E+01 5.609E-05 2.995 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3538093495E+00 (Ha) +Min. KS Occupation : 1.9414355242E-10 +Max. PW eigenvalue : 6.1053022153E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4924767992E+01 (Ha/atom) +Total free energy : -2.0189062073E+03 (Ha) +Band structure energy : -1.0029723625E+03 (Ha) +Exchange correlation energy : -2.3073239464E+02 (Ha) +Self and correction energy : -2.6164154246E+03 (Ha) +-Entropy*kb*T : -1.7379577484E+01 (Ha) +Fermi level : 3.9634396703E-01 (Ha) +RMS force : 2.9325567201E-01 (Ha/Bohr) +Maximum force : 1.0865679629E+00 (Ha/Bohr) +Time for force calculation : 0.102 (sec) +Pressure : 2.9249105241E+02 (GPa) +Maximum stress : 4.8862777282E+02 (GPa) +Time for stress calculation : 0.271 (sec) +MD step time : 19.245 (sec) +==================================================================== + Energy and force calculation (MLFF #11) +==================================================================== +Free energy per atom : -2.4926815930E+01 (Ha/atom) +Total free energy : -2.0190720903E+03 (Ha) +RMS force : 2.2939902697E-01 (Ha/Bohr) +Maximum force : 3.5255099849E-01 (Ha/Bohr) +Pressure : 2.7340979284E+02 (GPa) +Maximum stress : 4.5145730225E+02 (GPa) +MD step time : 0.149 (sec) +=================================================================== + Self Consistent Field (SCF#12) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4921942438E+01 9.817E-03 3.064 +2 -2.4921914877E+01 6.925E-03 3.034 +3 -2.4921707936E+01 3.646E-03 3.017 +4 -2.4921634621E+01 6.783E-04 3.011 +5 -2.4921632156E+01 2.016E-04 2.999 +6 -2.4921631675E+01 6.588E-05 3.002 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3578454069E+00 (Ha) +Min. KS Occupation : 1.8900391414E-10 +Max. PW eigenvalue : 6.1050167795E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4921631675E+01 (Ha/atom) +Total free energy : -2.0186521657E+03 (Ha) +Band structure energy : -1.0030235181E+03 (Ha) +Exchange correlation energy : -2.3080878389E+02 (Ha) +Self and correction energy : -2.6163186806E+03 (Ha) +-Entropy*kb*T : -1.7381647740E+01 (Ha) +Fermi level : 3.9613170949E-01 (Ha) +RMS force : 3.3247236718E-01 (Ha/Bohr) +Maximum force : 1.5699090558E+00 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : 2.9803791712E+02 (GPa) +Maximum stress : 4.7948236432E+02 (GPa) +Time for stress calculation : 0.270 (sec) +MD step time : 19.176 (sec) +==================================================================== + Energy and force calculation (MLFF #13) +==================================================================== +Free energy per atom : -2.4924819847E+01 (Ha/atom) +Total free energy : -2.0189104076E+03 (Ha) +RMS force : 2.5508195703E-01 (Ha/Bohr) +Maximum force : 4.5311412712E-01 (Ha/Bohr) +Pressure : 2.7195126798E+02 (GPa) +Maximum stress : 4.3009181676E+02 (GPa) +MD step time : 0.148 (sec) +=================================================================== + Self Consistent Field (SCF#14) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4918585710E+01 9.346E-03 3.054 +2 -2.4918562726E+01 6.479E-03 3.017 +3 -2.4918385994E+01 3.494E-03 3.021 +4 -2.4918318324E+01 6.192E-04 2.996 +5 -2.4918315587E+01 1.763E-04 3.012 +6 -2.4918315709E+01 6.117E-05 2.979 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3593373711E+00 (Ha) +Min. KS Occupation : 1.8687700003E-10 +Max. PW eigenvalue : 6.1046577628E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4918315709E+01 (Ha/atom) +Total free energy : -2.0183835724E+03 (Ha) +Band structure energy : -1.0029997433E+03 (Ha) +Exchange correlation energy : -2.3085635474E+02 (Ha) +Self and correction energy : -2.6163223985E+03 (Ha) +-Entropy*kb*T : -1.7409587610E+01 (Ha) +Fermi level : 3.9583171361E-01 (Ha) +RMS force : 3.7235776641E-01 (Ha/Bohr) +Maximum force : 2.0821502524E+00 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 3.0381336756E+02 (GPa) +Maximum stress : 4.6884880798E+02 (GPa) +Time for stress calculation : 0.275 (sec) +MD step time : 19.114 (sec) +==================================================================== + Energy and force calculation (MLFF #15) +==================================================================== +Free energy per atom : -2.4921846595E+01 (Ha/atom) +Total free energy : -2.0186695742E+03 (Ha) +RMS force : 2.8890777671E-01 (Ha/Bohr) +Maximum force : 6.5666943766E-01 (Ha/Bohr) +Pressure : 2.7615261428E+02 (GPa) +Maximum stress : 4.1661890531E+02 (GPa) +MD step time : 0.145 (sec) +=================================================================== + Self Consistent Field (SCF#16) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4916290529E+01 8.651E-03 3.006 +2 -2.4916261630E+01 5.551E-03 2.980 +3 -2.4916148189E+01 3.408E-03 3.005 +4 -2.4916083453E+01 5.158E-04 2.963 +5 -2.4916080800E+01 1.628E-04 2.966 +6 -2.4916081438E+01 5.412E-05 2.954 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3585428884E+00 (Ha) +Min. KS Occupation : 1.8748939804E-10 +Max. PW eigenvalue : 6.1042106173E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4916081438E+01 (Ha/atom) +Total free energy : -2.0182025965E+03 (Ha) +Band structure energy : -1.0028382513E+03 (Ha) +Exchange correlation energy : -2.3084998529E+02 (Ha) +Self and correction energy : -2.6163982788E+03 (Ha) +-Entropy*kb*T : -1.7464474928E+01 (Ha) +Fermi level : 3.9555526852E-01 (Ha) +RMS force : 4.0399598692E-01 (Ha/Bohr) +Maximum force : 2.4240732506E+00 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : 3.0796851489E+02 (GPa) +Maximum stress : 4.5461336456E+02 (GPa) +Time for stress calculation : 0.272 (sec) +MD step time : 18.920 (sec) +==================================================================== + Energy and force calculation (MLFF #17) +==================================================================== +Free energy per atom : -2.4919432694E+01 (Ha/atom) +Total free energy : -2.0184740482E+03 (Ha) +RMS force : 3.2425991932E-01 (Ha/Bohr) +Maximum force : 8.6236857826E-01 (Ha/Bohr) +Pressure : 2.8313178189E+02 (GPa) +Maximum stress : 4.0688504137E+02 (GPa) +MD step time : 0.166 (sec) +=================================================================== + Self Consistent Field (SCF#18) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4916509229E+01 7.848E-03 3.041 +2 -2.4916466626E+01 4.293E-03 3.011 +3 -2.4916420695E+01 3.261E-03 3.016 +4 -2.4916360663E+01 3.864E-04 2.997 +5 -2.4916358463E+01 1.638E-04 2.985 +6 -2.4916359331E+01 4.136E-05 2.968 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3577840082E+00 (Ha) +Min. KS Occupation : 1.8834545930E-10 +Max. PW eigenvalue : 6.1036518156E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4916359331E+01 (Ha/atom) +Total free energy : -2.0182251058E+03 (Ha) +Band structure energy : -1.0024864865E+03 (Ha) +Exchange correlation energy : -2.3076688059E+02 (Ha) +Self and correction energy : -2.6165495486E+03 (Ha) +-Entropy*kb*T : -1.7541977027E+01 (Ha) +Fermi level : 3.9551771593E-01 (Ha) +RMS force : 4.1500033344E-01 (Ha/Bohr) +Maximum force : 2.4078390180E+00 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : 3.0841575295E+02 (GPa) +Maximum stress : 4.3476851876E+02 (GPa) +Time for stress calculation : 0.276 (sec) +MD step time : 19.066 (sec) +==================================================================== + Energy and force calculation (MLFF #19) +==================================================================== +Free energy per atom : -2.4918686748E+01 (Ha/atom) +Total free energy : -2.0184136266E+03 (Ha) +RMS force : 3.4959279279E-01 (Ha/Bohr) +Maximum force : 1.0271575123E+00 (Ha/Bohr) +Pressure : 2.8861699478E+02 (GPa) +Maximum stress : 3.9538179201E+02 (GPa) +MD step time : 0.163 (sec) +=================================================================== + Self Consistent Field (SCF#20) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4919964717E+01 7.496E-03 3.042 +2 -2.4919915875E+01 3.674E-03 3.027 +3 -2.4919887550E+01 2.956E-03 3.014 +4 -2.4919838060E+01 3.180E-04 2.994 +5 -2.4919837490E+01 1.781E-04 3.010 +6 -2.4919837002E+01 2.866E-05 2.993 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3558766650E+00 (Ha) +Min. KS Occupation : 1.9095698315E-10 +Max. PW eigenvalue : 6.1029797204E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4919837002E+01 (Ha/atom) +Total free energy : -2.0185067972E+03 (Ha) +Band structure energy : -1.0019241779E+03 (Ha) +Exchange correlation energy : -2.3059847299E+02 (Ha) +Self and correction energy : -2.6169869515E+03 (Ha) +-Entropy*kb*T : -1.7639620833E+01 (Ha) +Fermi level : 3.9579078827E-01 (Ha) +RMS force : 3.9799606151E-01 (Ha/Bohr) +Maximum force : 2.4617973397E+00 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : 3.0386948464E+02 (GPa) +Maximum stress : 4.1046962378E+02 (GPa) +Time for stress calculation : 0.276 (sec) +MD step time : 19.150 (sec) +==================================================================== + Energy and force calculation (MLFF #21) +==================================================================== +Free energy per atom : -2.4920795840E+01 (Ha/atom) +Total free energy : -2.0185844631E+03 (Ha) +RMS force : 3.5855825463E-01 (Ha/Bohr) +Maximum force : 1.1102661530E+00 (Ha/Bohr) +Pressure : 2.9249845932E+02 (GPa) +Maximum stress : 3.8278913253E+02 (GPa) +MD step time : 0.145 (sec) +=================================================================== + Self Consistent Field (SCF#22) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4926219906E+01 7.972E-03 3.044 +2 -2.4926182781E+01 4.646E-03 3.017 +3 -2.4926105272E+01 2.934E-03 3.022 +4 -2.4926056704E+01 4.135E-04 2.990 +5 -2.4926057011E+01 1.855E-04 3.004 +6 -2.4926055422E+01 4.610E-05 2.989 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3509851872E+00 (Ha) +Min. KS Occupation : 1.9763168996E-10 +Max. PW eigenvalue : 6.1022230266E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4926055422E+01 (Ha/atom) +Total free energy : -2.0190104892E+03 (Ha) +Band structure energy : -1.0011794631E+03 (Ha) +Exchange correlation energy : -2.3035582818E+02 (Ha) +Self and correction energy : -2.6165648242E+03 (Ha) +-Entropy*kb*T : -1.7754228396E+01 (Ha) +Fermi level : 3.9633943511E-01 (Ha) +RMS force : 3.5876740781E-01 (Ha/Bohr) +Maximum force : 2.2407601625E+00 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : 2.9481943652E+02 (GPa) +Maximum stress : 3.8323406411E+02 (GPa) +Time for stress calculation : 0.276 (sec) +MD step time : 19.109 (sec) +==================================================================== + Energy and force calculation (MLFF #23) +==================================================================== +Free energy per atom : -2.4925225022E+01 (Ha/atom) +Total free energy : -2.0189432267E+03 (Ha) +RMS force : 3.5617449947E-01 (Ha/Bohr) +Maximum force : 1.1396071264E+00 (Ha/Bohr) +Pressure : 2.9541266242E+02 (GPa) +Maximum stress : 3.7158131122E+02 (GPa) +MD step time : 0.145 (sec) +==================================================================== + Energy and force calculation (MLFF #24) +==================================================================== +Free energy per atom : -2.4927088552E+01 (Ha/atom) +Total free energy : -2.0190941727E+03 (Ha) +RMS force : 3.5474739461E-01 (Ha/Bohr) +Maximum force : 1.1401427287E+00 (Ha/Bohr) +Pressure : 2.9837103383E+02 (GPa) +Maximum stress : 3.6768458126E+02 (GPa) +MD step time : 0.151 (sec) +==================================================================== + Energy and force calculation (MLFF #25) +==================================================================== +Free energy per atom : -2.4929157652E+01 (Ha/atom) +Total free energy : -2.0192617698E+03 (Ha) +RMS force : 3.5279012768E-01 (Ha/Bohr) +Maximum force : 1.1347418844E+00 (Ha/Bohr) +Pressure : 3.0132935207E+02 (GPa) +Maximum stress : 3.6440054233E+02 (GPa) +MD step time : 0.153 (sec) +==================================================================== + Energy and force calculation (MLFF #26) +==================================================================== +Free energy per atom : -2.4931408707E+01 (Ha/atom) +Total free energy : -2.0194441053E+03 (Ha) +RMS force : 3.4994444388E-01 (Ha/Bohr) +Maximum force : 1.1226727044E+00 (Ha/Bohr) +Pressure : 3.0419467357E+02 (GPa) +Maximum stress : 3.6168077680E+02 (GPa) +MD step time : 0.151 (sec) +==================================================================== + Energy and force calculation (MLFF #27) +==================================================================== +Free energy per atom : -2.4933813676E+01 (Ha/atom) +Total free energy : -2.0196389078E+03 (Ha) +RMS force : 3.4601271860E-01 (Ha/Bohr) +Maximum force : 1.1032469709E+00 (Ha/Bohr) +Pressure : 3.0687897576E+02 (GPa) +Maximum stress : 3.5945832184E+02 (GPa) +MD step time : 0.171 (sec) +==================================================================== + Energy and force calculation (MLFF #28) +==================================================================== +Free energy per atom : -2.4936338373E+01 (Ha/atom) +Total free energy : -2.0198434082E+03 (Ha) +RMS force : 3.4114316371E-01 (Ha/Bohr) +Maximum force : 1.0758989743E+00 (Ha/Bohr) +Pressure : 3.0926601052E+02 (GPa) +Maximum stress : 3.5764158004E+02 (GPa) +MD step time : 0.150 (sec) +==================================================================== + Energy and force calculation (MLFF #29) +==================================================================== +Free energy per atom : -2.4938941714E+01 (Ha/atom) +Total free energy : -2.0200542788E+03 (Ha) +RMS force : 3.3558978346E-01 (Ha/Bohr) +Maximum force : 1.0403154511E+00 (Ha/Bohr) +Pressure : 3.1130159873E+02 (GPa) +Maximum stress : 3.5617289996E+02 (GPa) +MD step time : 0.154 (sec) +==================================================================== + Energy and force calculation (MLFF #30) +==================================================================== +Free energy per atom : -2.4941577672E+01 (Ha/atom) +Total free energy : -2.0202677914E+03 (Ha) +RMS force : 3.2913530853E-01 (Ha/Bohr) +Maximum force : 9.9653832165E-01 (Ha/Bohr) +Pressure : 3.1290386494E+02 (GPa) +Maximum stress : 3.5495581869E+02 (GPa) +MD step time : 0.187 (sec) +==================================================================== + Energy and force calculation (MLFF #31) +==================================================================== +Free energy per atom : -2.4944198477E+01 (Ha/atom) +Total free energy : -2.0204800767E+03 (Ha) +RMS force : 3.2178044176E-01 (Ha/Bohr) +Maximum force : 9.4501220218E-01 (Ha/Bohr) +Pressure : 3.1403115902E+02 (GPa) +Maximum stress : 3.5387440183E+02 (GPa) +MD step time : 0.152 (sec) +=================================================================== + Self Consistent Field (SCF#32) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4955661271E+01 2.710E-02 3.035 +2 -2.4956036672E+01 2.331E-02 3.006 +3 -2.4953283389E+01 9.388E-03 2.990 +4 -2.4952828345E+01 2.193E-03 3.000 +5 -2.4952803487E+01 6.884E-04 3.009 +6 -2.4952799643E+01 2.915E-04 2.965 +7 -2.4952799287E+01 9.011E-05 2.963 +Total number of SCF: 7 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3544998485E+00 (Ha) +Min. KS Occupation : 1.9580878255E-10 +Max. PW eigenvalue : 6.0983319895E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4952799287E+01 (Ha/atom) +Total free energy : -2.0211767423E+03 (Ha) +Band structure energy : -9.9660860596E+02 (Ha) +Exchange correlation energy : -2.2893569368E+02 (Ha) +Self and correction energy : -2.6166586215E+03 (Ha) +-Entropy*kb*T : -1.8561228914E+01 (Ha) +Fermi level : 3.9838681710E-01 (Ha) +RMS force : 1.7101308589E-01 (Ha/Bohr) +Maximum force : 6.8741329731E-01 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : 2.4655278531E+02 (GPa) +Maximum stress : 2.7401943256E+02 (GPa) +Time for stress calculation : 0.273 (sec) +MD step time : 22.042 (sec) +==================================================================== + Energy and force calculation (MLFF #33) +==================================================================== +Free energy per atom : -2.4953930147E+01 (Ha/atom) +Total free energy : -2.0212683419E+03 (Ha) +RMS force : 3.0589067690E-01 (Ha/Bohr) +Maximum force : 1.0803832686E+00 (Ha/Bohr) +Pressure : 2.9955213111E+02 (GPa) +Maximum stress : 3.4051269752E+02 (GPa) +MD step time : 0.149 (sec) +==================================================================== + Energy and force calculation (MLFF #34) +==================================================================== +Free energy per atom : -2.4956235345E+01 (Ha/atom) +Total free energy : -2.0214550629E+03 (Ha) +RMS force : 2.9708217930E-01 (Ha/Bohr) +Maximum force : 1.0827847569E+00 (Ha/Bohr) +Pressure : 2.9809345363E+02 (GPa) +Maximum stress : 3.3871994890E+02 (GPa) +MD step time : 0.153 (sec) +==================================================================== + Energy and force calculation (MLFF #35) +==================================================================== +Free energy per atom : -2.4958333394E+01 (Ha/atom) +Total free energy : -2.0216250049E+03 (Ha) +RMS force : 2.8856948130E-01 (Ha/Bohr) +Maximum force : 1.0793491745E+00 (Ha/Bohr) +Pressure : 2.9622331310E+02 (GPa) +Maximum stress : 3.3667492455E+02 (GPa) +MD step time : 0.158 (sec) +==================================================================== + Energy and force calculation (MLFF #36) +==================================================================== +Free energy per atom : -2.4960183329E+01 (Ha/atom) +Total free energy : -2.0217748497E+03 (Ha) +RMS force : 2.8041573322E-01 (Ha/Bohr) +Maximum force : 1.0702149346E+00 (Ha/Bohr) +Pressure : 2.9398805098E+02 (GPa) +Maximum stress : 3.3429310346E+02 (GPa) +MD step time : 0.155 (sec) +==================================================================== + Energy and force calculation (MLFF #37) +==================================================================== +Free energy per atom : -2.4961748079E+01 (Ha/atom) +Total free energy : -2.0219015944E+03 (Ha) +RMS force : 2.7276744055E-01 (Ha/Bohr) +Maximum force : 1.0557379436E+00 (Ha/Bohr) +Pressure : 2.9147808895E+02 (GPa) +Maximum stress : 3.3156710524E+02 (GPa) +MD step time : 0.156 (sec) +=================================================================== + Self Consistent Field (SCF#38) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4956786440E+01 1.378E-02 3.040 +2 -2.4956767050E+01 1.034E-02 2.989 +3 -2.4956326383E+01 5.683E-03 2.989 +4 -2.4956149220E+01 1.023E-03 3.004 +5 -2.4956143887E+01 4.631E-04 2.997 +6 -2.4956143453E+01 1.210E-04 2.967 +7 -2.4956143587E+01 3.183E-05 2.970 +Total number of SCF: 7 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3479154970E+00 (Ha) +Min. KS Occupation : 2.0109780888E-10 +Max. PW eigenvalue : 6.0968876740E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4956143587E+01 (Ha/atom) +Total free energy : -2.0214476306E+03 (Ha) +Band structure energy : -9.9473837754E+02 (Ha) +Exchange correlation energy : -2.2846471382E+02 (Ha) +Self and correction energy : -2.6167152676E+03 (Ha) +-Entropy*kb*T : -1.9064239791E+01 (Ha) +Fermi level : 3.9602270657E-01 (Ha) +RMS force : 1.5692898241E-01 (Ha/Bohr) +Maximum force : 8.8865722535E-01 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : 2.4152567345E+02 (GPa) +Maximum stress : 2.6472222698E+02 (GPa) +Time for stress calculation : 0.270 (sec) +MD step time : 22.087 (sec) +==================================================================== + Energy and force calculation (MLFF #39) +==================================================================== +Free energy per atom : -2.4960958873E+01 (Ha/atom) +Total free energy : -2.0218376687E+03 (Ha) +RMS force : 2.4624525953E-01 (Ha/Bohr) +Maximum force : 9.8178338565E-01 (Ha/Bohr) +Pressure : 2.7341123921E+02 (GPa) +Maximum stress : 3.1243872520E+02 (GPa) +MD step time : 0.153 (sec) +==================================================================== + Energy and force calculation (MLFF #40) +==================================================================== +Free energy per atom : -2.4961397035E+01 (Ha/atom) +Total free energy : -2.0218731599E+03 (Ha) +RMS force : 2.4266173484E-01 (Ha/Bohr) +Maximum force : 9.5444713214E-01 (Ha/Bohr) +Pressure : 2.7032548893E+02 (GPa) +Maximum stress : 3.0849143624E+02 (GPa) +MD step time : 0.178 (sec) +==================================================================== + Energy and force calculation (MLFF #41) +==================================================================== +Free energy per atom : -2.4961532842E+01 (Ha/atom) +Total free energy : -2.0218841602E+03 (Ha) +RMS force : 2.4041084818E-01 (Ha/Bohr) +Maximum force : 9.2486388896E-01 (Ha/Bohr) +Pressure : 2.6738831564E+02 (GPa) +Maximum stress : 3.0443937423E+02 (GPa) +MD step time : 0.154 (sec) +=================================================================== + Self Consistent Field (SCF#42) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4953990685E+01 8.439E-03 3.022 +2 -2.4953965798E+01 5.467E-03 2.992 +3 -2.4953875773E+01 3.760E-03 2.984 +4 -2.4953795680E+01 5.403E-04 2.984 +5 -2.4953795182E+01 2.969E-04 2.977 +6 -2.4953794305E+01 5.026E-05 2.980 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3463976182E+00 (Ha) +Min. KS Occupation : 2.0027598844E-10 +Max. PW eigenvalue : 6.0965989420E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4953794305E+01 (Ha/atom) +Total free energy : -2.0212573387E+03 (Ha) +Band structure energy : -9.9429671508E+02 (Ha) +Exchange correlation energy : -2.2838842653E+02 (Ha) +Self and correction energy : -2.6165568047E+03 (Ha) +-Entropy*kb*T : -1.9248185332E+01 (Ha) +Fermi level : 3.9385641335E-01 (Ha) +RMS force : 1.8304346695E-01 (Ha/Bohr) +Maximum force : 1.6271843949E+00 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : 2.4515658603E+02 (GPa) +Maximum stress : 2.6538456801E+02 (GPa) +Time for stress calculation : 0.269 (sec) +MD step time : 19.092 (sec) +==================================================================== + Energy and force calculation (MLFF #43) +==================================================================== +Free energy per atom : -2.4956996146E+01 (Ha/atom) +Total free energy : -2.0215166878E+03 (Ha) +RMS force : 2.2485259969E-01 (Ha/Bohr) +Maximum force : 8.4872185565E-01 (Ha/Bohr) +Pressure : 2.4907127367E+02 (GPa) +Maximum stress : 2.7555105609E+02 (GPa) +MD step time : 0.157 (sec) +==================================================================== + Energy and force calculation (MLFF #44) +==================================================================== +Free energy per atom : -2.4956140171E+01 (Ha/atom) +Total free energy : -2.0214473538E+03 (Ha) +RMS force : 2.2587458219E-01 (Ha/Bohr) +Maximum force : 8.1491053596E-01 (Ha/Bohr) +Pressure : 2.4680891187E+02 (GPa) +Maximum stress : 2.7165403099E+02 (GPa) +MD step time : 0.156 (sec) +==================================================================== + Energy and force calculation (MLFF #45) +==================================================================== +Free energy per atom : -2.4955089406E+01 (Ha/atom) +Total free energy : -2.0213622419E+03 (Ha) +RMS force : 2.2796483637E-01 (Ha/Bohr) +Maximum force : 7.8256974240E-01 (Ha/Bohr) +Pressure : 2.4514397565E+02 (GPa) +Maximum stress : 2.6830190075E+02 (GPa) +MD step time : 0.156 (sec) +=================================================================== + Self Consistent Field (SCF#46) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4952798311E+01 7.251E-03 3.016 +2 -2.4952785226E+01 4.476E-03 3.010 +3 -2.4952747651E+01 3.644E-03 2.993 +4 -2.4952673033E+01 4.043E-04 2.988 +5 -2.4952673824E+01 2.411E-04 2.977 +6 -2.4952672046E+01 3.797E-05 2.986 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3440518452E+00 (Ha) +Min. KS Occupation : 2.0145335636E-10 +Max. PW eigenvalue : 6.0967412534E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4952672046E+01 (Ha/atom) +Total free energy : -2.0211664358E+03 (Ha) +Band structure energy : -9.9439653738E+02 (Ha) +Exchange correlation energy : -2.2843308452E+02 (Ha) +Self and correction energy : -2.6166409642E+03 (Ha) +-Entropy*kb*T : -1.9287253695E+01 (Ha) +Fermi level : 3.9243876007E-01 (Ha) +RMS force : 1.9438434024E-01 (Ha/Bohr) +Maximum force : 1.5872446146E+00 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : 2.4838033516E+02 (GPa) +Maximum stress : 2.7028383151E+02 (GPa) +Time for stress calculation : 0.267 (sec) +MD step time : 19.092 (sec) +==================================================================== + Energy and force calculation (MLFF #47) +==================================================================== +Free energy per atom : -2.4953113858E+01 (Ha/atom) +Total free energy : -2.0212022225E+03 (Ha) +RMS force : 2.2720928749E-01 (Ha/Bohr) +Maximum force : 7.1956486746E-01 (Ha/Bohr) +Pressure : 2.4733576685E+02 (GPa) +Maximum stress : 2.6457077248E+02 (GPa) +MD step time : 0.149 (sec) +=================================================================== + Self Consistent Field (SCF#48) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4953499306E+01 6.218E-03 3.034 +2 -2.4953490225E+01 4.054E-03 3.025 +3 -2.4953452780E+01 3.144E-03 2.985 +4 -2.4953397410E+01 3.360E-04 2.981 +5 -2.4953397793E+01 2.255E-04 2.968 +6 -2.4953396518E+01 2.547E-05 2.968 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3399485598E+00 (Ha) +Min. KS Occupation : 2.0636474991E-10 +Max. PW eigenvalue : 6.0969012281E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4953396518E+01 (Ha/atom) +Total free energy : -2.0212251180E+03 (Ha) +Band structure energy : -9.9456981472E+02 (Ha) +Exchange correlation energy : -2.2847348370E+02 (Ha) +Self and correction energy : -2.6170104176E+03 (Ha) +-Entropy*kb*T : -1.9268660769E+01 (Ha) +Fermi level : 3.9214949855E-01 (Ha) +RMS force : 1.8876006843E-01 (Ha/Bohr) +Maximum force : 1.4143476284E+00 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : 2.4915163868E+02 (GPa) +Maximum stress : 2.7109332084E+02 (GPa) +Time for stress calculation : 0.268 (sec) +MD step time : 19.084 (sec) +==================================================================== + Energy and force calculation (MLFF #49) +==================================================================== +Free energy per atom : -2.4951350338E+01 (Ha/atom) +Total free energy : -2.0210593774E+03 (Ha) +RMS force : 2.2654844245E-01 (Ha/Bohr) +Maximum force : 6.8986983135E-01 (Ha/Bohr) +Pressure : 2.5088253330E+02 (GPa) +Maximum stress : 2.6301753101E+02 (GPa) +MD step time : 0.151 (sec) +==================================================================== + Energy and force calculation (MLFF #50) +==================================================================== +Free energy per atom : -2.4950024378E+01 (Ha/atom) +Total free energy : -2.0209519746E+03 (Ha) +RMS force : 2.2963043358E-01 (Ha/Bohr) +Maximum force : 7.3148945603E-01 (Ha/Bohr) +Pressure : 2.5187200436E+02 (GPa) +Maximum stress : 2.6283101951E+02 (GPa) +MD step time : 0.156 (sec) +=================================================================== + Self Consistent Field (SCF#51) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4954298413E+01 6.344E-03 3.015 +2 -2.4954293025E+01 4.483E-03 3.006 +3 -2.4954224165E+01 2.919E-03 2.988 +4 -2.4954176819E+01 3.898E-04 2.978 +5 -2.4954176346E+01 2.404E-04 2.954 +6 -2.4954175547E+01 1.963E-05 2.968 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3368536417E+00 (Ha) +Min. KS Occupation : 2.1027365796E-10 +Max. PW eigenvalue : 6.0972205522E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4954175547E+01 (Ha/atom) +Total free energy : -2.0212882193E+03 (Ha) +Band structure energy : -9.9489536101E+02 (Ha) +Exchange correlation energy : -2.2855011518E+02 (Ha) +Self and correction energy : -2.6165122933E+03 (Ha) +-Entropy*kb*T : -1.9220246767E+01 (Ha) +Fermi level : 3.9202578878E-01 (Ha) +RMS force : 1.7748593241E-01 (Ha/Bohr) +Maximum force : 1.1268447245E+00 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.4985366302E+02 (GPa) +Maximum stress : 2.6941668265E+02 (GPa) +Time for stress calculation : 0.269 (sec) +MD step time : 19.030 (sec) +==================================================================== + Energy and force calculation (MLFF #52) +==================================================================== +Free energy per atom : -2.4948762319E+01 (Ha/atom) +Total free energy : -2.0208497478E+03 (Ha) +RMS force : 2.2649762004E-01 (Ha/Bohr) +Maximum force : 7.7320786692E-01 (Ha/Bohr) +Pressure : 2.5593048785E+02 (GPa) +Maximum stress : 2.6353254887E+02 (GPa) +MD step time : 0.149 (sec) +==================================================================== + Energy and force calculation (MLFF #53) +==================================================================== +Free energy per atom : -2.4947429490E+01 (Ha/atom) +Total free energy : -2.0207417887E+03 (Ha) +RMS force : 2.2931347816E-01 (Ha/Bohr) +Maximum force : 7.9934749597E-01 (Ha/Bohr) +Pressure : 2.5703923081E+02 (GPa) +Maximum stress : 2.6440458802E+02 (GPa) +MD step time : 0.157 (sec) +==================================================================== + Energy and force calculation (MLFF #54) +==================================================================== +Free energy per atom : -2.4946070648E+01 (Ha/atom) +Total free energy : -2.0206317225E+03 (Ha) +RMS force : 2.3207214329E-01 (Ha/Bohr) +Maximum force : 8.6573251808E-01 (Ha/Bohr) +Pressure : 2.5779704984E+02 (GPa) +Maximum stress : 2.6530598530E+02 (GPa) +MD step time : 0.174 (sec) +==================================================================== + Energy and force calculation (MLFF #55) +==================================================================== +Free energy per atom : -2.4944684700E+01 (Ha/atom) +Total free energy : -2.0205194607E+03 (Ha) +RMS force : 2.3460780358E-01 (Ha/Bohr) +Maximum force : 9.2577126185E-01 (Ha/Bohr) +Pressure : 2.5808978159E+02 (GPa) +Maximum stress : 2.6611882489E+02 (GPa) +MD step time : 0.156 (sec) +=================================================================== + Self Consistent Field (SCF#56) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4953309163E+01 1.076E-02 3.030 +2 -2.4953319351E+01 8.249E-03 3.001 +3 -2.4953041084E+01 4.570E-03 3.001 +4 -2.4952926082E+01 7.662E-04 2.991 +5 -2.4952923313E+01 3.889E-04 2.958 +6 -2.4952922402E+01 5.116E-05 2.966 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3402513643E+00 (Ha) +Min. KS Occupation : 2.0575668111E-10 +Max. PW eigenvalue : 6.0979043667E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4952922402E+01 (Ha/atom) +Total free energy : -2.0211867146E+03 (Ha) +Band structure energy : -9.9564553326E+02 (Ha) +Exchange correlation energy : -2.2871913829E+02 (Ha) +Self and correction energy : -2.6165323204E+03 (Ha) +-Entropy*kb*T : -1.9129307902E+01 (Ha) +Fermi level : 3.9198505016E-01 (Ha) +RMS force : 1.7671729195E-01 (Ha/Bohr) +Maximum force : 8.5017185071E-01 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : 2.5492939015E+02 (GPa) +Maximum stress : 2.7238276817E+02 (GPa) +Time for stress calculation : 0.272 (sec) +MD step time : 19.096 (sec) +==================================================================== + Energy and force calculation (MLFF #57) +==================================================================== +Free energy per atom : -2.4943750615E+01 (Ha/atom) +Total free energy : -2.0204437998E+03 (Ha) +RMS force : 2.3224475055E-01 (Ha/Bohr) +Maximum force : 9.8433508469E-01 (Ha/Bohr) +Pressure : 2.5973199819E+02 (GPa) +Maximum stress : 2.6806849974E+02 (GPa) +MD step time : 0.151 (sec) +==================================================================== + Energy and force calculation (MLFF #58) +==================================================================== +Free energy per atom : -2.4942297389E+01 (Ha/atom) +Total free energy : -2.0203260885E+03 (Ha) +RMS force : 2.3441414219E-01 (Ha/Bohr) +Maximum force : 1.0224536824E+00 (Ha/Bohr) +Pressure : 2.5831577407E+02 (GPa) +Maximum stress : 2.6819870467E+02 (GPa) +MD step time : 0.172 (sec) +==================================================================== + Energy and force calculation (MLFF #59) +==================================================================== +Free energy per atom : -2.4940838451E+01 (Ha/atom) +Total free energy : -2.0202079146E+03 (Ha) +RMS force : 2.3695125489E-01 (Ha/Bohr) +Maximum force : 1.0527890648E+00 (Ha/Bohr) +Pressure : 2.5632373665E+02 (GPa) +Maximum stress : 2.6800722378E+02 (GPa) +MD step time : 0.156 (sec) +=================================================================== + Self Consistent Field (SCF#60) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4949156089E+01 9.143E-03 2.999 +2 -2.4949193051E+01 7.347E-03 2.991 +3 -2.4948971166E+01 3.954E-03 2.990 +4 -2.4948885021E+01 8.019E-04 2.994 +5 -2.4948881265E+01 2.901E-04 2.971 +6 -2.4948880694E+01 7.419E-05 2.978 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3420446435E+00 (Ha) +Min. KS Occupation : 2.0299664569E-10 +Max. PW eigenvalue : 6.0985801833E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4948880694E+01 (Ha/atom) +Total free energy : -2.0208593362E+03 (Ha) +Band structure energy : -9.9629711391E+02 (Ha) +Exchange correlation energy : -2.2889706564E+02 (Ha) +Self and correction energy : -2.6166996833E+03 (Ha) +-Entropy*kb*T : -1.9059307778E+01 (Ha) +Fermi level : 3.9163995304E-01 (Ha) +RMS force : 1.9331995696E-01 (Ha/Bohr) +Maximum force : 1.2839968792E+00 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : 2.6183092416E+02 (GPa) +Maximum stress : 2.7974670052E+02 (GPa) +Time for stress calculation : 0.271 (sec) +MD step time : 19.044 (sec) +==================================================================== + Energy and force calculation (MLFF #61) +==================================================================== +Free energy per atom : -2.4939271717E+01 (Ha/atom) +Total free energy : -2.0200810091E+03 (Ha) +RMS force : 2.3845322369E-01 (Ha/Bohr) +Maximum force : 1.0911489116E+00 (Ha/Bohr) +Pressure : 2.5548479061E+02 (GPa) +Maximum stress : 2.7008544576E+02 (GPa) +MD step time : 0.146 (sec) +==================================================================== + Energy and force calculation (MLFF #62) +==================================================================== +Free energy per atom : -2.4937871661E+01 (Ha/atom) +Total free energy : -2.0199676045E+03 (Ha) +RMS force : 2.4087166058E-01 (Ha/Bohr) +Maximum force : 1.0999632034E+00 (Ha/Bohr) +Pressure : 2.5237288427E+02 (GPa) +Maximum stress : 2.6917656388E+02 (GPa) +MD step time : 0.150 (sec) +==================================================================== + Energy and force calculation (MLFF #63) +==================================================================== +Free energy per atom : -2.4936542805E+01 (Ha/atom) +Total free energy : -2.0198599672E+03 (Ha) +RMS force : 2.4282843930E-01 (Ha/Bohr) +Maximum force : 1.1027890474E+00 (Ha/Bohr) +Pressure : 2.4903233468E+02 (GPa) +Maximum stress : 2.6806878353E+02 (GPa) +MD step time : 0.153 (sec) +==================================================================== + Energy and force calculation (MLFF #64) +==================================================================== +Free energy per atom : -2.4935301407E+01 (Ha/atom) +Total free energy : -2.0197594140E+03 (Ha) +RMS force : 2.4430759363E-01 (Ha/Bohr) +Maximum force : 1.1001806373E+00 (Ha/Bohr) +Pressure : 2.4554754917E+02 (GPa) +Maximum stress : 2.6681058463E+02 (GPa) +MD step time : 0.151 (sec) +==================================================================== + Energy and force calculation (MLFF #65) +==================================================================== +Free energy per atom : -2.4934163571E+01 (Ha/atom) +Total free energy : -2.0196672492E+03 (Ha) +RMS force : 2.4559005983E-01 (Ha/Bohr) +Maximum force : 1.0927003645E+00 (Ha/Bohr) +Pressure : 2.4206042984E+02 (GPa) +Maximum stress : 2.6547245391E+02 (GPa) +MD step time : 0.154 (sec) +==================================================================== + Energy and force calculation (MLFF #66) +==================================================================== +Free energy per atom : -2.4933144242E+01 (Ha/atom) +Total free energy : -2.0195846836E+03 (Ha) +RMS force : 2.4705237991E-01 (Ha/Bohr) +Maximum force : 1.0809067163E+00 (Ha/Bohr) +Pressure : 2.3868433282E+02 (GPa) +Maximum stress : 2.6411161746E+02 (GPa) +MD step time : 0.155 (sec) +==================================================================== + Energy and force calculation (MLFF #67) +==================================================================== +Free energy per atom : -2.4932255208E+01 (Ha/atom) +Total free energy : -2.0195126718E+03 (Ha) +RMS force : 2.4843715176E-01 (Ha/Bohr) +Maximum force : 1.0653458117E+00 (Ha/Bohr) +Pressure : 2.3554815348E+02 (GPa) +Maximum stress : 2.6280032119E+02 (GPa) +MD step time : 0.153 (sec) +=================================================================== + Self Consistent Field (SCF#68) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4934566077E+01 2.114E-02 3.036 +2 -2.4935131256E+01 1.984E-02 2.994 +3 -2.4933336266E+01 8.430E-03 2.994 +4 -2.4932923008E+01 1.937E-03 2.995 +5 -2.4932904145E+01 5.954E-04 2.962 +6 -2.4932902595E+01 2.143E-04 2.969 +7 -2.4932901758E+01 1.354E-04 2.953 +8 -2.4932901891E+01 2.556E-05 2.948 +Total number of SCF: 8 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3399685267E+00 (Ha) +Min. KS Occupation : 2.0405555271E-10 +Max. PW eigenvalue : 6.0999046687E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4932901891E+01 (Ha/atom) +Total free energy : -2.0195650532E+03 (Ha) +Band structure energy : -9.9761749741E+02 (Ha) +Exchange correlation energy : -2.2931826094E+02 (Ha) +Self and correction energy : -2.6166831953E+03 (Ha) +-Entropy*kb*T : -1.8940664114E+01 (Ha) +Fermi level : 3.9038765725E-01 (Ha) +RMS force : 2.9520481781E-01 (Ha/Bohr) +Maximum force : 3.4442228650E+00 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.8363332051E+02 (GPa) +Maximum stress : 3.0289942643E+02 (GPa) +Time for stress calculation : 0.270 (sec) +MD step time : 24.995 (sec) +==================================================================== + Energy and force calculation (MLFF #69) +==================================================================== +Free energy per atom : -2.4932823785E+01 (Ha/atom) +Total free energy : -2.0195587266E+03 (Ha) +RMS force : 2.5552014194E-01 (Ha/Bohr) +Maximum force : 1.0323948170E+00 (Ha/Bohr) +Pressure : 2.4111152310E+02 (GPa) +Maximum stress : 2.6655404156E+02 (GPa) +MD step time : 0.157 (sec) +==================================================================== + Energy and force calculation (MLFF #70) +==================================================================== +Free energy per atom : -2.4932454445E+01 (Ha/atom) +Total free energy : -2.0195288101E+03 (Ha) +RMS force : 2.5609519979E-01 (Ha/Bohr) +Maximum force : 1.0052994220E+00 (Ha/Bohr) +Pressure : 2.3954491369E+02 (GPa) +Maximum stress : 2.6641926022E+02 (GPa) +MD step time : 0.155 (sec) +==================================================================== + Energy and force calculation (MLFF #71) +==================================================================== +Free energy per atom : -2.4932204054E+01 (Ha/atom) +Total free energy : -2.0195085284E+03 (Ha) +RMS force : 2.5648759394E-01 (Ha/Bohr) +Maximum force : 9.7534335605E-01 (Ha/Bohr) +Pressure : 2.3831143262E+02 (GPa) +Maximum stress : 2.6635914326E+02 (GPa) +MD step time : 0.155 (sec) +==================================================================== + Energy and force calculation (MLFF #72) +==================================================================== +Free energy per atom : -2.4932058897E+01 (Ha/atom) +Total free energy : -2.0194967707E+03 (Ha) +RMS force : 2.5667104012E-01 (Ha/Bohr) +Maximum force : 9.4270408000E-01 (Ha/Bohr) +Pressure : 2.3735297124E+02 (GPa) +Maximum stress : 2.6627337991E+02 (GPa) +MD step time : 0.171 (sec) +=================================================================== + Self Consistent Field (SCF#73) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4924058130E+01 1.387E-02 3.020 +2 -2.4924260356E+01 1.198E-02 3.001 +3 -2.4923643087E+01 5.878E-03 2.977 +4 -2.4923447667E+01 9.376E-04 2.995 +5 -2.4923443881E+01 4.367E-04 2.974 +6 -2.4923442433E+01 8.728E-05 2.962 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3375910936E+00 (Ha) +Min. KS Occupation : 2.0707057433E-10 +Max. PW eigenvalue : 6.1001856437E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4923442433E+01 (Ha/atom) +Total free energy : -2.0187988371E+03 (Ha) +Band structure energy : -9.9812446767E+02 (Ha) +Exchange correlation energy : -2.2946572178E+02 (Ha) +Self and correction energy : -2.6165038906E+03 (Ha) +-Entropy*kb*T : -1.8936416879E+01 (Ha) +Fermi level : 3.9033267927E-01 (Ha) +RMS force : 3.6634391469E-01 (Ha/Bohr) +Maximum force : 5.7863801867E+00 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.9447020474E+02 (GPa) +Maximum stress : 3.1827736718E+02 (GPa) +Time for stress calculation : 0.271 (sec) +MD step time : 19.116 (sec) +==================================================================== + Energy and force calculation (MLFF #74) +==================================================================== +Free energy per atom : -2.4932045240E+01 (Ha/atom) +Total free energy : -2.0194956644E+03 (Ha) +RMS force : 2.6616871661E-01 (Ha/Bohr) +Maximum force : 9.0347873475E-01 (Ha/Bohr) +Pressure : 2.4176252363E+02 (GPa) +Maximum stress : 2.6582132267E+02 (GPa) +MD step time : 0.148 (sec) +=================================================================== + Self Consistent Field (SCF#75) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4924871467E+01 7.885E-03 3.030 +2 -2.4924906090E+01 6.395E-03 2.981 +3 -2.4924732004E+01 3.324E-03 3.012 +4 -2.4924670675E+01 5.050E-04 2.973 +5 -2.4924669544E+01 2.697E-04 2.977 +6 -2.4924669330E+01 3.755E-05 2.965 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3381571704E+00 (Ha) +Min. KS Occupation : 2.0670305632E-10 +Max. PW eigenvalue : 6.1001151991E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4924669330E+01 (Ha/atom) +Total free energy : -2.0188982157E+03 (Ha) +Band structure energy : -9.9814259309E+02 (Ha) +Exchange correlation energy : -2.2945716362E+02 (Ha) +Self and correction energy : -2.6166500796E+03 (Ha) +-Entropy*kb*T : -1.8955307916E+01 (Ha) +Fermi level : 3.9061747524E-01 (Ha) +RMS force : 3.5226130394E-01 (Ha/Bohr) +Maximum force : 5.0649356120E+00 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.9322658309E+02 (GPa) +Maximum stress : 3.1457755140E+02 (GPa) +Time for stress calculation : 0.269 (sec) +MD step time : 19.082 (sec) +==================================================================== + Energy and force calculation (MLFF #76) +==================================================================== +Free energy per atom : -2.4931435320E+01 (Ha/atom) +Total free energy : -2.0194462609E+03 (Ha) +RMS force : 2.7502596606E-01 (Ha/Bohr) +Maximum force : 9.6394412213E-01 (Ha/Bohr) +Pressure : 2.4630458959E+02 (GPa) +Maximum stress : 2.6677410798E+02 (GPa) +MD step time : 0.151 (sec) +==================================================================== + Energy and force calculation (MLFF #77) +==================================================================== +Free energy per atom : -2.4931879985E+01 (Ha/atom) +Total free energy : -2.0194822788E+03 (Ha) +RMS force : 2.7414541583E-01 (Ha/Bohr) +Maximum force : 9.6332032998E-01 (Ha/Bohr) +Pressure : 2.4749586693E+02 (GPa) +Maximum stress : 2.6732952138E+02 (GPa) +MD step time : 0.156 (sec) +=================================================================== + Self Consistent Field (SCF#78) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4930582363E+01 1.065E-02 3.021 +2 -2.4930805940E+01 1.031E-02 2.990 +3 -2.4930255756E+01 3.479E-03 2.978 +4 -2.4930197673E+01 1.248E-03 2.974 +5 -2.4930189512E+01 2.387E-04 2.952 +6 -2.4930189026E+01 9.445E-05 2.971 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3399893330E+00 (Ha) +Min. KS Occupation : 2.0511277521E-10 +Max. PW eigenvalue : 6.0998509394E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4930189026E+01 (Ha/atom) +Total free energy : -2.0193453111E+03 (Ha) +Band structure energy : -9.9803659133E+02 (Ha) +Exchange correlation energy : -2.2937883158E+02 (Ha) +Self and correction energy : -2.6164573764E+03 (Ha) +-Entropy*kb*T : -1.8999421863E+01 (Ha) +Fermi level : 3.9122672019E-01 (Ha) +RMS force : 3.0558490090E-01 (Ha/Bohr) +Maximum force : 2.7744791195E+00 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : 2.8749149996E+02 (GPa) +Maximum stress : 3.0604744632E+02 (GPa) +Time for stress calculation : 0.272 (sec) +MD step time : 19.028 (sec) +==================================================================== + Energy and force calculation (MLFF #79) +==================================================================== +Free energy per atom : -2.4932011936E+01 (Ha/atom) +Total free energy : -2.0194929668E+03 (Ha) +RMS force : 2.7929641212E-01 (Ha/Bohr) +Maximum force : 9.9821323103E-01 (Ha/Bohr) +Pressure : 2.5094759905E+02 (GPa) +Maximum stress : 2.6921636828E+02 (GPa) +MD step time : 0.146 (sec) +==================================================================== + Energy and force calculation (MLFF #80) +==================================================================== +Free energy per atom : -2.4932578387E+01 (Ha/atom) +Total free energy : -2.0195388493E+03 (Ha) +RMS force : 2.7807954411E-01 (Ha/Bohr) +Maximum force : 9.9718859611E-01 (Ha/Bohr) +Pressure : 2.5221435860E+02 (GPa) +Maximum stress : 2.6966744766E+02 (GPa) +MD step time : 0.145 (sec) +==================================================================== + Energy and force calculation (MLFF #81) +==================================================================== +Free energy per atom : -2.4933131032E+01 (Ha/atom) +Total free energy : -2.0195836136E+03 (Ha) +RMS force : 2.7675826861E-01 (Ha/Bohr) +Maximum force : 9.9740669584E-01 (Ha/Bohr) +Pressure : 2.5328243867E+02 (GPa) +Maximum stress : 2.7305240297E+02 (GPa) +MD step time : 0.149 (sec) +==================================================================== + Energy and force calculation (MLFF #82) +==================================================================== +Free energy per atom : -2.4933661124E+01 (Ha/atom) +Total free energy : -2.0196265510E+03 (Ha) +RMS force : 2.7528524260E-01 (Ha/Bohr) +Maximum force : 9.9562679254E-01 (Ha/Bohr) +Pressure : 2.5411825413E+02 (GPa) +Maximum stress : 2.7624059041E+02 (GPa) +MD step time : 0.150 (sec) +=================================================================== + Self Consistent Field (SCF#83) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4935106871E+01 1.673E-02 3.020 +2 -2.4935691120E+01 1.657E-02 2.981 +3 -2.4934230207E+01 5.552E-03 2.989 +4 -2.4934094672E+01 2.237E-03 2.978 +5 -2.4934066628E+01 4.092E-04 2.969 +6 -2.4934066274E+01 1.985E-04 2.961 +7 -2.4934065315E+01 6.528E-05 2.964 +Total number of SCF: 7 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3421394915E+00 (Ha) +Min. KS Occupation : 2.0337174397E-10 +Max. PW eigenvalue : 6.0992517433E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4934065315E+01 (Ha/atom) +Total free energy : -2.0196592905E+03 (Ha) +Band structure energy : -9.9786304696E+02 (Ha) +Exchange correlation energy : -2.2922447172E+02 (Ha) +Self and correction energy : -2.6166784429E+03 (Ha) +-Entropy*kb*T : -1.9085128640E+01 (Ha) +Fermi level : 3.9202711495E-01 (Ha) +RMS force : 2.7721812089E-01 (Ha/Bohr) +Maximum force : 2.6281488037E+00 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.8278939028E+02 (GPa) +Maximum stress : 2.9636565400E+02 (GPa) +Time for stress calculation : 0.273 (sec) +MD step time : 22.017 (sec) +==================================================================== + Energy and force calculation (MLFF #84) +==================================================================== +Free energy per atom : -2.4934196590E+01 (Ha/atom) +Total free energy : -2.0196699238E+03 (Ha) +RMS force : 2.6068116560E-01 (Ha/Bohr) +Maximum force : 8.8095852499E-01 (Ha/Bohr) +Pressure : 2.4727137593E+02 (GPa) +Maximum stress : 2.7386224789E+02 (GPa) +MD step time : 0.148 (sec) +==================================================================== + Energy and force calculation (MLFF #85) +==================================================================== +Free energy per atom : -2.4934693725E+01 (Ha/atom) +Total free energy : -2.0197101917E+03 (Ha) +RMS force : 2.5877078950E-01 (Ha/Bohr) +Maximum force : 8.7529915905E-01 (Ha/Bohr) +Pressure : 2.4822464275E+02 (GPa) +Maximum stress : 2.7719178761E+02 (GPa) +MD step time : 0.147 (sec) +==================================================================== + Energy and force calculation (MLFF #86) +==================================================================== +Free energy per atom : -2.4935160571E+01 (Ha/atom) +Total free energy : -2.0197480063E+03 (Ha) +RMS force : 2.5683476257E-01 (Ha/Bohr) +Maximum force : 8.6775027510E-01 (Ha/Bohr) +Pressure : 2.4894892671E+02 (GPa) +Maximum stress : 2.8007593276E+02 (GPa) +MD step time : 0.151 (sec) +==================================================================== + Energy and force calculation (MLFF #87) +==================================================================== +Free energy per atom : -2.4935600462E+01 (Ha/atom) +Total free energy : -2.0197836375E+03 (Ha) +RMS force : 2.5535363139E-01 (Ha/Bohr) +Maximum force : 8.5780512565E-01 (Ha/Bohr) +Pressure : 2.4943566972E+02 (GPa) +Maximum stress : 2.8241656112E+02 (GPa) +MD step time : 0.151 (sec) +==================================================================== + Energy and force calculation (MLFF #88) +==================================================================== +Free energy per atom : -2.4936020909E+01 (Ha/atom) +Total free energy : -2.0198176937E+03 (Ha) +RMS force : 2.5428354837E-01 (Ha/Bohr) +Maximum force : 8.4496716771E-01 (Ha/Bohr) +Pressure : 2.4970280498E+02 (GPa) +Maximum stress : 2.8415422085E+02 (GPa) +MD step time : 0.154 (sec) +==================================================================== + Energy and force calculation (MLFF #89) +==================================================================== +Free energy per atom : -2.4936434787E+01 (Ha/atom) +Total free energy : -2.0198512177E+03 (Ha) +RMS force : 2.5348479039E-01 (Ha/Bohr) +Maximum force : 8.2870570066E-01 (Ha/Bohr) +Pressure : 2.4980096004E+02 (GPa) +Maximum stress : 2.8525417775E+02 (GPa) +MD step time : 0.150 (sec) +==================================================================== + Energy and force calculation (MLFF #90) +==================================================================== +Free energy per atom : -2.4936860354E+01 (Ha/atom) +Total free energy : -2.0198856887E+03 (Ha) +RMS force : 2.5302494396E-01 (Ha/Bohr) +Maximum force : 8.0853384609E-01 (Ha/Bohr) +Pressure : 2.4979086121E+02 (GPa) +Maximum stress : 2.8571618865E+02 (GPa) +MD step time : 0.149 (sec) +=================================================================== + Self Consistent Field (SCF#91) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4940084160E+01 1.785E-02 3.038 +2 -2.4940555398E+01 1.602E-02 2.990 +3 -2.4939433469E+01 8.230E-03 3.023 +4 -2.4939095175E+01 2.325E-03 2.972 +5 -2.4939066532E+01 5.850E-04 2.990 +6 -2.4939064681E+01 2.379E-04 2.961 +7 -2.4939064150E+01 9.388E-05 2.953 +Total number of SCF: 7 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3423235707E+00 (Ha) +Min. KS Occupation : 2.0397240447E-10 +Max. PW eigenvalue : 6.0982896833E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4939064150E+01 (Ha/atom) +Total free energy : -2.0200641962E+03 (Ha) +Band structure energy : -9.9757512134E+02 (Ha) +Exchange correlation energy : -2.2898454071E+02 (Ha) +Self and correction energy : -2.6166143364E+03 (Ha) +-Entropy*kb*T : -1.9213060769E+01 (Ha) +Fermi level : 3.9267816746E-01 (Ha) +RMS force : 2.3702883561E-01 (Ha/Bohr) +Maximum force : 2.1128605702E+00 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.7420329356E+02 (GPa) +Maximum stress : 2.9117938502E+02 (GPa) +Time for stress calculation : 0.273 (sec) +MD step time : 22.091 (sec) +==================================================================== + Energy and force calculation (MLFF #92) +==================================================================== +Free energy per atom : -2.4937224506E+01 (Ha/atom) +Total free energy : -2.0199151850E+03 (Ha) +RMS force : 2.6321154014E-01 (Ha/Bohr) +Maximum force : 8.7295502666E-01 (Ha/Bohr) +Pressure : 2.4899865657E+02 (GPa) +Maximum stress : 2.8444776108E+02 (GPa) +MD step time : 0.147 (sec) +==================================================================== + Energy and force calculation (MLFF #93) +==================================================================== +Free energy per atom : -2.4937647353E+01 (Ha/atom) +Total free energy : -2.0199494356E+03 (Ha) +RMS force : 2.6391590809E-01 (Ha/Bohr) +Maximum force : 8.7673574374E-01 (Ha/Bohr) +Pressure : 2.4856384875E+02 (GPa) +Maximum stress : 2.8320356533E+02 (GPa) +MD step time : 0.155 (sec) +=================================================================== + Self Consistent Field (SCF#94) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4942699033E+01 7.397E-03 3.020 +2 -2.4942762781E+01 6.385E-03 3.000 +3 -2.4942577825E+01 3.040E-03 2.985 +4 -2.4942529948E+01 9.010E-04 2.986 +5 -2.4942526241E+01 2.179E-04 3.000 +6 -2.4942525648E+01 8.915E-05 2.955 +Total number of SCF: 6 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3334291797E+00 (Ha) +Min. KS Occupation : 2.1606017342E-10 +Max. PW eigenvalue : 6.0979605594E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4942525648E+01 (Ha/atom) +Total free energy : -2.0203445775E+03 (Ha) +Band structure energy : -9.9754600829E+02 (Ha) +Exchange correlation energy : -2.2888831466E+02 (Ha) +Self and correction energy : -2.6165422019E+03 (Ha) +-Entropy*kb*T : -1.9260325940E+01 (Ha) +Fermi level : 3.9289983984E-01 (Ha) +RMS force : 2.0763956726E-01 (Ha/Bohr) +Maximum force : 1.3849899221E+00 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.7021128783E+02 (GPa) +Maximum stress : 2.9587758106E+02 (GPa) +Time for stress calculation : 0.272 (sec) +MD step time : 19.104 (sec) +==================================================================== + Energy and force calculation (MLFF #95) +==================================================================== +Free energy per atom : -2.4937923765E+01 (Ha/atom) +Total free energy : -2.0199718250E+03 (Ha) +RMS force : 2.4414714962E-01 (Ha/Bohr) +Maximum force : 8.3271509011E-01 (Ha/Bohr) +Pressure : 2.4226116586E+02 (GPa) +Maximum stress : 2.7333791990E+02 (GPa) +MD step time : 0.144 (sec) +==================================================================== + Energy and force calculation (MLFF #96) +==================================================================== +Free energy per atom : -2.4938329965E+01 (Ha/atom) +Total free energy : -2.0200047271E+03 (Ha) +RMS force : 2.4465898643E-01 (Ha/Bohr) +Maximum force : 8.3790787408E-01 (Ha/Bohr) +Pressure : 2.4208126580E+02 (GPa) +Maximum stress : 2.7106493430E+02 (GPa) +MD step time : 0.148 (sec) +==================================================================== + Energy and force calculation (MLFF #97) +==================================================================== +Free energy per atom : -2.4938838712E+01 (Ha/atom) +Total free energy : -2.0200459357E+03 (Ha) +RMS force : 2.4484590722E-01 (Ha/Bohr) +Maximum force : 8.3824372246E-01 (Ha/Bohr) +Pressure : 2.4214693547E+02 (GPa) +Maximum stress : 2.6873680916E+02 (GPa) +MD step time : 0.169 (sec) +==================================================================== + Energy and force calculation (MLFF #98) +==================================================================== +Free energy per atom : -2.4939454927E+01 (Ha/atom) +Total free energy : -2.0200958491E+03 (Ha) +RMS force : 2.4465427103E-01 (Ha/Bohr) +Maximum force : 8.3339775046E-01 (Ha/Bohr) +Pressure : 2.4248460485E+02 (GPa) +Maximum stress : 2.6647172687E+02 (GPa) +MD step time : 0.164 (sec) +==================================================================== + Energy and force calculation (MLFF #99) +==================================================================== +Free energy per atom : -2.4940175740E+01 (Ha/atom) +Total free energy : -2.0201542349E+03 (Ha) +RMS force : 2.4399157159E-01 (Ha/Bohr) +Maximum force : 8.2327527059E-01 (Ha/Bohr) +Pressure : 2.4310345536E+02 (GPa) +Maximum stress : 2.6438259588E+02 (GPa) +MD step time : 0.171 (sec) +=================================================================== + Self Consistent Field (SCF#100) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.4943118231E+01 1.398E-02 3.030 +2 -2.4943217162E+01 1.141E-02 3.003 +3 -2.4942647013E+01 5.904E-03 2.994 +4 -2.4942462886E+01 1.511E-03 2.981 +5 -2.4942451510E+01 4.330E-04 2.983 +6 -2.4942451338E+01 1.728E-04 2.971 +7 -2.4942450893E+01 4.611E-05 2.962 +Total number of SCF: 7 +==================================================================== + spDFT output quantities +==================================================================== +Max. KS eigenvalue : 2.3335971848E+00 (Ha) +Min. KS Occupation : 2.1601773064E-10 +Max. PW eigenvalue : 6.0975296827E+00 (Ha) +Min. PW Occupation : 0.0000000000E+00 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.4942450893E+01 (Ha/atom) +Total free energy : -2.0203385223E+03 (Ha) +Band structure energy : -9.9776041848E+02 (Ha) +Exchange correlation energy : -2.2880898515E+02 (Ha) +Self and correction energy : -2.6166758666E+03 (Ha) +-Entropy*kb*T : -1.9372901157E+01 (Ha) +Fermi level : 3.9303673743E-01 (Ha) +RMS force : 1.9718477301E-01 (Ha/Bohr) +Maximum force : 1.2676069834E+00 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : 2.7050451248E+02 (GPa) +Maximum stress : 3.0966090659E+02 (GPa) +Time for stress calculation : 0.270 (sec) +MD step time : 22.255 (sec) diff --git a/utils/mdanalysis/examples/H2O/block_error_D.txt b/utils/mdanalysis/examples/H2O/block_error_D.txt new file mode 100644 index 00000000..40841b7a --- /dev/null +++ b/utils/mdanalysis/examples/H2O/block_error_D.txt @@ -0,0 +1,5 @@ +1.000000E+00 2.535920E-04 2.699872E-06 +2.000000E+00 2.535920E-04 3.841798E-06 +4.000000E+00 2.535920E-04 5.496099E-06 +8.000000E+00 2.543561E-04 8.312968E-06 +1.600000E+01 2.561942E-04 1.352873E-05 diff --git a/utils/mdanalysis/examples/H2O/block_error_IEN.txt b/utils/mdanalysis/examples/H2O/block_error_IEN.txt new file mode 100644 index 00000000..52481004 --- /dev/null +++ b/utils/mdanalysis/examples/H2O/block_error_IEN.txt @@ -0,0 +1,6 @@ +block-length mean std-dev +1.000E+00 -2.447E+01 1.071E-03 +2.000E+00 -2.447E+01 1.487E-03 +4.000E+00 -2.447E+01 2.137E-03 +8.000E+00 -2.447E+01 2.991E-03 +1.600E+01 -2.447E+01 4.740E-03 diff --git a/utils/mdanalysis/examples/H2O/block_error_interD.txt b/utils/mdanalysis/examples/H2O/block_error_interD.txt new file mode 100644 index 00000000..01893989 --- /dev/null +++ b/utils/mdanalysis/examples/H2O/block_error_interD.txt @@ -0,0 +1,2 @@ +1.000000E+00 9.790571E-03 1.319836E-03 +2.000000E+00 9.790571E-03 1.889497E-03 diff --git a/utils/mdanalysis/examples/H2O/block_error_pressure.txt b/utils/mdanalysis/examples/H2O/block_error_pressure.txt new file mode 100644 index 00000000..26d5e1bb --- /dev/null +++ b/utils/mdanalysis/examples/H2O/block_error_pressure.txt @@ -0,0 +1,6 @@ +block-length mean std-dev +1.000E+00 4.846580E+02 2.512E+00 +2.000E+00 4.846580E+02 3.127E+00 +4.000E+00 4.848849E+02 4.381E+00 +8.000E+00 4.848849E+02 6.042E+00 +1.600E+01 4.864141E+02 9.081E+00 diff --git a/utils/mdanalysis/examples/H2O/block_error_viscosity.txt b/utils/mdanalysis/examples/H2O/block_error_viscosity.txt new file mode 100644 index 00000000..7830dde5 --- /dev/null +++ b/utils/mdanalysis/examples/H2O/block_error_viscosity.txt @@ -0,0 +1,2 @@ +1.000000E+00 5.430563E-04 7.378740E-05 +2.000000E+00 5.430563E-04 6.463571E-05 diff --git a/utils/mdanalysis/examples/H2O/eta_t.png b/utils/mdanalysis/examples/H2O/eta_t.png new file mode 100644 index 00000000..35b143e0 Binary files /dev/null and b/utils/mdanalysis/examples/H2O/eta_t.png differ diff --git a/utils/mdanalysis/examples/H2O/inter_D(t).png b/utils/mdanalysis/examples/H2O/inter_D(t).png new file mode 100644 index 00000000..97010634 Binary files /dev/null and b/utils/mdanalysis/examples/H2O/inter_D(t).png differ diff --git a/utils/mdanalysis/examples/H2O/mdanalysis.py b/utils/mdanalysis/examples/H2O/mdanalysis.py new file mode 100644 index 00000000..02244ec9 --- /dev/null +++ b/utils/mdanalysis/examples/H2O/mdanalysis.py @@ -0,0 +1,1254 @@ +import os +import re +import sys +import numpy as np +from scipy.signal import correlate +from scipy.spatial.distance import pdist, squareform +import matplotlib.pyplot as plt +from datetime import datetime +import time +import math + +class RunInfo: + def __init__(self): + self.cell = None + self.dt_step = None + self.nelem = None + self.natom = None + self.natom_elem = None + self.mass = None + self.ion_temp = None + self.volume = None + +class MDTrajInfo: + def __init__(self): + self.P_el = None + self.P_io = None + self.uen = None + self.ken = None + self.pos = None + self.velocity = None + self.stress_el = None + self.stress_io = None + +class ParamsClass: + def __init__(self): + self.system_name = None + self.n_folders = None + self.folder_path_sims = None + self.n_sims_folders = None + + self.n_equil = None + + self.pcf_flag = 0 + self.range_pcf = None + self.size_hist_pcf = None + + self.selfD_flag = 0 + self.selfD_block_len = None + + + self.interD_flag = 0 + self.interD_block_len = None + + + self.viscosity_flag = 0 + self.viscosity_block_len = None + + self.ien_flag = 1 + self.pres_flag = 0 + +def read_parameters(file_path='./input.params'): + with open(file_path,'r') as f_params: + f_params_content = [ line.strip() for line in f_params ] + + for line in f_params_content: + if re.findall('SYSTEM_NAME:', line) ==['SYSTEM_NAME:']: + system_name = line.split(':')[1].split()[0] + break + + for line in f_params_content: + if re.findall('N_FOLDERS:', line) ==['N_FOLDERS:']: + n_folders = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('FOLDER_PATH_SIMULATIONS:', line) ==['FOLDER_PATH_SIMULATIONS:']: + folder_path_sims = line.split(':')[1].split('#')[0].split() + break + + for line in f_params_content: + if re.findall('N_SIMULATIONS_FOLDER:', line) ==['N_SIMULATIONS_FOLDER:']: + n_sims_folders = line.split(':')[1].split('#')[0].split() + for i in range(len(n_sims_folders)): + n_sims_folders[i] = int(n_sims_folders[i]) + break + + for line in f_params_content: + if re.findall('N_EQUIL:', line) ==['N_EQUIL:']: + n_equil = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('PCF_FLAG:', line) ==['PCF_FLAG:']: + pcf_flag = int(line.split(':')[1].split()[0]) + break + + + for line in f_params_content: + if re.findall('RANGE_PCF:', line) ==['RANGE_PCF:']: + range_pcf = float(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('SIZE_HIST_PCF:', line) ==['SIZE_HIST_PCF:']: + size_hist_pcf = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('SELF_DIFFUSION_FLAG:', line) ==['SELF_DIFFUSION_FLAG:']: + selfD_flag = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('BLOCK_LENGTH_SELF_DIFFUSION:', line) ==['BLOCK_LENGTH_SELF_DIFFUSION:']: + # selfD_block_len = int(line.split(':')[1].split()[0]) + selfD_block_len = list(map(int, re.findall(r'\d+', line))) + break + + for line in f_params_content: + if re.findall('INTER_DIFFUSION_FLAG:', line) ==['INTER_DIFFUSION_FLAG:']: + interD_flag = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('BLOCK_LENGTH_INTER_DIFFUSION:', line) ==['BLOCK_LENGTH_INTER_DIFFUSION:']: + interD_block_len = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('VISCOSITY_FLAG:', line) ==['VISCOSITY_FLAG:']: + viscosity_flag = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('BLOCK_LENGTH_VISCOSITY:', line) ==['BLOCK_LENGTH_VISCOSITY:']: + viscosity_block_len = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('BLOCK_LENGTH_VISCOSITY:', line) ==['BLOCK_LENGTH_VISCOSITY:']: + viscosity_block_len = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('INTERNAL_ENERGY_FLAG:', line) ==['INTERNAL_ENERGY_FLAG:']: + ien_flag = int(line.split(':')[1].split()[0]) + break + + for line in f_params_content: + if re.findall('PRESSURE_FLAG:', line) ==['PRESSURE_FLAG:']: + pres_flag = int(line.split(':')[1].split()[0]) + break + + parameters = ParamsClass() + + parameters.system_name = system_name + parameters.n_folders = n_folders + parameters.folder_path_sims = folder_path_sims + parameters.n_sims_folders = n_sims_folders + + parameters.n_equil = n_equil + + parameters.pcf_flag = pcf_flag + parameters.range_pcf = range_pcf + parameters.size_hist_pcf = size_hist_pcf + + parameters.selfD_flag = selfD_flag + parameters.selfD_block_len = selfD_block_len + + + parameters.interD_flag = interD_flag + parameters.interD_block_len = interD_block_len + + + parameters.viscosity_flag = viscosity_flag + parameters.viscosity_block_len = viscosity_block_len + + parameters.ien_flag = ien_flag + parameters.pres_flag = pres_flag + + return parameters + +def read_out(fname): + with open(fname,'r') as f_out: + f_out_content = [ line.strip() for line in f_out ] + + count = 0 + for line in f_out_content: + if re.findall('MD_TIMESTEP', line) ==['MD_TIMESTEP']: + temp = re.findall(r'\b\d+(?:\.\d+)?\b', line) + dt_step = float(temp[0]) + break + count=count+1 + + count = 0 + for line in f_out_content: + if re.findall('Total number of atom types', line) ==['Total number of atom types']: + temp = re.findall('\d+', line) + nelem = int(temp[0]) + break + count=count+1 + + natom = 0 + natom_elem = [] + mass = [] + cell = [] + + count = 0 + for line in f_out_content: + if re.findall('CELL:', line) ==['CELL:']: + temp = re.findall('\d+\.\d+', line) + cell = [float(temp[0]), float(temp[1]), float(temp[2])] + break + count=count+1 + + count = 0 + for line in f_out_content: + if re.findall('Total number of atoms', line) ==['Total number of atoms']: + temp = re.findall('\d+', line) + natom = int(temp[0]) + break + count=count+1 + + if (nelem > 1): + count = 0 + for line in f_out_content: + if re.findall('Number of atoms of type', line) ==['Number of atoms of type']: + temp = re.findall('\d+', line) + natom_elem.append(int(temp[1])) + if (len(natom_elem)==nelem): + break + count=count+1 + + if sum(natom_elem) != natom: + print(natom_elem, natom) + print("Total number of atoms not matching the sum of atoms of each atom type!\n") + exit(1) + else: + natom_elem.append(natom) + + mass = [] + for line in f_out_content: + if re.findall('Atomic mass', line) ==['Atomic mass']: + temp = re.findall(r'\b\d+(?:\.\d+)?\b', line) + mass.append(float(temp[0])) + break + count=count+1 + + count = 0 + for line in f_out_content: + if re.findall('ION_TEMP', line) ==['ION_TEMP']: + temp = re.findall(r'\b\d+(?:\.\d+)?\b', line) + ion_temp = float(temp[0]) + break + count=count+1 + + count = 0 + for line in f_out_content: + if re.findall('Volume', line) ==['Volume']: + temp = re.findall('-?\d\.\d+[Ee][+\-]\d\d?', line) + volume = float(temp[0]) + break + count=count+1 + + run_info = RunInfo() + + run_info.cell = cell + run_info.dt_step = dt_step + run_info.nelem = nelem + run_info.natom = natom + run_info.natom_elem = natom_elem + run_info.mass = mass + run_info.ion_temp = ion_temp + run_info.volume = volume + + return run_info + +def read_aimd(fname, natom): + with open(fname,'r') as f_aimd: + f_aimd_content = [ line.strip() for line in f_aimd ] + + os.system("grep ':PRES:' "+fname+" > press_el.txt") + os.system("sed -i 's/:PRES://g' press_el.txt") + + os.system("grep ':PRESIG:' "+fname+" > press_io.txt") + os.system("sed -i 's/:PRESIG://g' press_io.txt") + + os.system("grep ':UEN:' "+fname+" > uen.txt") + os.system("sed -i 's/:UEN://g' uen.txt") + + os.system("grep ':KENIG:' "+fname+" > ken.txt") + os.system("sed -i 's/:KENIG://g' ken.txt") + + + os.system("grep -A "+str(natom)+" ':R:' "+fname+" > pos.txt") + os.system("sed -i 's/:R://g' pos.txt") + os.system("sed -i 's/--//g' pos.txt") + + + os.system("grep -A "+str(natom)+" ':V:' "+fname+" > vel.txt") + os.system("sed -i 's/:V://g' vel.txt") + os.system("sed -i 's/--//g' vel.txt") + + os.system("grep -A 3 ':STRESS:' "+fname+" > str_el.txt") + os.system("sed -i 's/:STRESS://g' str_el.txt") + os.system("sed -i 's/--//g' str_el.txt") + + os.system("grep -A 3 ':STRIO:' "+fname+" > str_io.txt") + os.system("sed -i 's/:STRIO://g' str_io.txt") + os.system("sed -i 's/--//g' str_io.txt") + + P_el = np.loadtxt('press_el.txt') + P_io = np.loadtxt('press_io.txt') + + uen = np.loadtxt('uen.txt') + ken = np.loadtxt('ken.txt') + + pos = np.loadtxt('pos.txt') + velocity = np.loadtxt('vel.txt') + + stress_el = np.loadtxt('str_el.txt') + stress_io = np.loadtxt('str_io.txt') + + os.system("rm press_el.txt press_io.txt uen.txt ken.txt pos.txt vel.txt str_el.txt str_io.txt") + # os.system("rm press_el.txt press_io.txt pos.txt vel.txt str_el.txt str_io.txt") + + md_info = MDTrajInfo() + + md_info.P_el = P_el + md_info.P_io = P_io + + md_info.uen = uen + md_info.ken = ken + + md_info.pos = pos + md_info.velocity = velocity + + md_info.stress_el = stress_el + md_info.stress_io = stress_io + + return md_info +def get_Pel_out(fname): + + + os.system("grep 'Pressure' "+fname+" > press_el.txt") + os.system("sed -i 's/Pressure//g' press_el.txt") + os.system("sed -i 's/(GPa)//g' press_el.txt") + os.system("sed -i 's/://g' press_el.txt") + + P_el = np.loadtxt('press_el.txt') + + return P_el + + +def get_equilibriation_step(data, tol=0.1): + cumulative_avg = np.cumsum(data) / np.arange(1, len(data) + 1) + + equilibration_time_index = np.where(np.abs(np.diff(cumulative_avg)) < tol)[0][0] + + # N_step = len(data) + # array = list(range(100, 2100, 100)) + # mean_old = np.mean(data) + # for i in range(len(array)): + # mean = np.mean(data[array[i]:-1]) + # print(mean_old, mean, np.abs(mean-mean_old), np.abs(mean)*tol*0.01) + # if np.abs(mean-mean_old)< np.abs(mean)*tol*0.01: + # Equil_step = array[i] + # break + # mean_old = mean + return equilibration_time_index + + #TODO + +def get_mean(data): + return np.mean(data) + #TODO + +def blocking_method(data, block_size): + n = len(data) + # block_size = n // num_blocks + num_blocks = n // block_size + block_means = np.zeros(num_blocks) + + for i in range(num_blocks): + start = i * block_size + end = start + block_size + block_means[i] = np.mean(data[start:end]) + + mean_of_blocks = np.mean(block_means) + variance_of_blocks = np.var(block_means, ddof=1) # Unbiased variance estimator + + std_dev = np.sqrt(variance_of_blocks / num_blocks) + + return mean_of_blocks, std_dev + +def find_stagnation_point(arr, threshold=0.05): + n = len(arr) + for i in range(1, n): + # Calculate the percentage change + percentage_change = (arr[i] - arr[i-1]) / arr[i-1] + # Check if the growth is less than or equal to the threshold or if it decreases + if percentage_change <= threshold: + return i + return -1 # Return -1 if no stagnation point is found + + +def get_error_bar_scalar_blocking_method(data): + + total_len = len(data) + + max_b_size = int(math.log(total_len) / math.log(2)) - 1 + bsize = list(range(0, max_b_size, 1)) + errors = [] + means = [] + + + block_error_data = [] + for i in range(len(bsize)): + mean_of_blocks, std_dev = blocking_method(data, int(pow(2, bsize[i]))) + block_error_data.append([int(pow(2, bsize[i])), mean_of_blocks, std_dev]) + errors.append(std_dev) + means.append(mean_of_blocks) + + + + thresh = np.arange(0.01, 0.41, 0.01) + for i in range(len(thresh)): + idx = find_stagnation_point(errors, thresh[i]) + if (idx != -1): + continue + error_bar = errors[idx] + + + return error_bar, block_error_data + +def get_vacf_selfD(data, natom, dt, numStepLength, startStepInter): + totalNumStepLength = data.shape[0] + firstStart = 0 + numStartStep = (totalNumStepLength - firstStart - numStepLength) // startStepInter + 1 + + lengthStep = (dt*1E-15)/(2.4188843265857E-17) # 1fs=?atu + unitCoeff = 1.157676 + + # Initialize arrays + vacfWithTime = np.zeros((numStepLength, numStartStep)) + vacfWithTime_norm1 = np.zeros((numStepLength, numStartStep)) + diffWithTime = np.zeros((numStepLength, numStartStep)) + + D_collect = [] + # Calculate VACF and diffusion + for n in range(numStartStep): + startStep = firstStart + startStepInter * n + for i in range(startStep, startStep + numStepLength): + # Calculate the VACF for this step + vacfWithTime[i - startStep, n] = np.sum(np.sum(data[i] * data[startStep], axis=1), axis=0) + vacfWithTime_norm1[i - startStep, n] = np.sum(np.sum(data[i] * data[startStep], axis=1), axis=0) / \ + np.sum(np.sum(data[startStep] * data[startStep], axis=1), axis=0) + + # Calculate the diffusion with time + diffWithTime[:, n] = np.cumsum(vacfWithTime[:, n]) * lengthStep / (3 * natom) * unitCoeff + D_collect.append(diffWithTime[int(numStepLength*0.95), n]) + + # Averages + avgDiffWithTime = np.sum(diffWithTime, axis=1) / numStartStep + vacfWithTime_norm = np.sum(vacfWithTime_norm1, axis=1) / numStartStep + avgVacf = np.sum(vacfWithTime, axis=1) / (numStartStep * natom) + + # Cumulative sum for plotting + diffWithTimeAvg = np.cumsum(avgVacf) * lengthStep / 3 * unitCoeff + + # Time array for plotting + time_array = np.arange(numStepLength) * dt + + # Get D at 95% of the block length + D_mean = np.mean(D_collect) + error_bar_D, block_error_data_D = get_error_bar_scalar_blocking_method(D_collect) + + + return time_array, avgVacf, vacfWithTime_norm, diffWithTimeAvg, D_mean, error_bar_D, block_error_data_D + +# https://journals.aps.org/pra/abstract/10.1103/PhysRevA.36.1779 +def get_vacf_interD(data, natom, cE1, cE2, dt, numStepLength, startStepInter): + firstStart = 0 + totalNumStepLength = data.shape[0] + numStartStep = (totalNumStepLength - firstStart - numStepLength) // startStepInter + 1 + + lengthStep = (dt*1E-15)/(2.4188843265857E-17) # 1fs=?atu + unitCoeff = 1.157676/(cE1 * cE2) + + # Initialize arrays + vacfWithTime = np.zeros((numStepLength, numStartStep)) + vacfWithTime_norm1 = np.zeros((numStepLength, numStartStep)) + diffWithTime = np.zeros((numStepLength, numStartStep)) + + D_collect = [] + # Calculate VACF and diffusion + for n in range(numStartStep): + startStep = firstStart + startStepInter * n + for i in range(startStep, startStep + numStepLength): + # Calculate the VACF for this step + vacfWithTime[i - startStep, n] = np.sum(data[i] * data[startStep]) + vacfWithTime_norm1[i - startStep, n] = np.sum(data[i] * data[startStep]) / \ + np.sum(data[startStep] * data[startStep]) + + # Calculate the diffusion with time + diffWithTime[:, n] = np.cumsum(vacfWithTime[:, n]) * lengthStep / (3* natom) * unitCoeff + D_collect.append(diffWithTime[int(numStepLength*0.95), n]) + + # Averages + avgDiffWithTime = np.sum(diffWithTime, axis=1) / numStartStep + vacfWithTime_norm = np.sum(vacfWithTime_norm1, axis=1) / numStartStep + avgVacf = np.sum(vacfWithTime, axis=1) / (numStartStep* natom) + + # Cumulative sum for plotting + diffWithTimeAvg = np.cumsum(avgVacf) * lengthStep / 3 * unitCoeff + + # Time array for plotting + time_array = np.arange(numStepLength) * dt + + # Get D at 95% of the block length + D_mean = np.mean(D_collect) + error_bar_D, block_error_data_D = get_error_bar_scalar_blocking_method(D_collect) + + return time_array, avgVacf, diffWithTimeAvg, D_mean, error_bar_D, block_error_data_D + + +def get_sacf_viscosity(data, dt, volumeBohr, ion_T, numStepLength, startStepInter): + + # Constants + Bohr3 = (5.29177210903e-11) ** 3 # 1 Bohr^3 = ? m^3 + volume = volumeBohr * Bohr3 # in m^3 + K_BmulT = 1.380649e-23 * ion_T # J/K*K, in J + unit = 10 ** 3 # (GPa^2*fs)/J*m^3 = 10^3 Pa*s + + firstStart = 0 + totalNumStepLength = data.shape[0] # 24000 + numStartStep = (totalNumStepLength - numStepLength) // startStepInter + 1 + + # Initialize arrays + sacfWithTime = np.zeros((numStepLength, numStartStep)) + viscWithTime = np.zeros((numStepLength, numStartStep)) + + eta_collect = [] + # Calculate SACF and viscosity + for n in range(numStartStep): + startStep = firstStart + startStepInter * n + for i in range(startStep, startStep + numStepLength): + sacfWithTime[i - startStep, n] = np.dot(data[i], data[startStep]) + + # Integrate over time + intsacf = np.cumsum(sacfWithTime[:, n]) * dt + viscWithTime[:, n] = intsacf / 5 * (volume / K_BmulT) * unit # in Pa*s + eta_collect.append(viscWithTime[int(numStepLength*0.95), n]) + + # Averages + avgSacf = np.sum(sacfWithTime, axis=1) / (numStartStep * 5) + avgViscWithTime = np.sum(viscWithTime, axis=1) / numStartStep + # Time array for plotting + time_array = np.arange(numStepLength) * dt + + # Get eta at 95% of the block length + eta_mean = np.mean(eta_collect) + error_bar_eta, block_error_data_eta = get_error_bar_scalar_blocking_method(eta_collect) + + return time_array, avgSacf, avgViscWithTime, eta_mean, error_bar_eta, block_error_data_eta + +# Pair Correlation Function => +# Input variables: +# equilStep = time step at which equilibration is achieved (will collect +# data after this step) +# stepPcf = intervals at which data is to be used to plot pcf +# limitPcf = total number of time steps to be used for pcf +# histPcf = count the number of atoms in a spherical shell of thickness +# deltaR +# sizeHistPcf = total number of spherical shells to be considered +# rangePcf = maximum radial distance to be considered +# cells = vector comprising of length of unit cells +# pos = an array of size [tn_atoms*n_ts,3] containing atomic positions for all time steps +# n_types = number of atom types +# typ_natm = an array containing number of atoms of each type + +# Output variables: +# Pcf: pair correlation function for different radial distances +def pcf(equilStep, stepPcf, limitPcf, sizeHistPcf, rangePcf, cells, pos, n_types, typ_natm): + tn_atoms = sum(typ_natm) + n_ts = pos.shape[0] // tn_atoms + last = stepPcf * limitPcf + equilStep + if last > n_ts: + raise ValueError(f'Error: "{limitPcf} time steps for calculating PCF @ steps of {stepPcf} are unavailable!"') + + Traj = pos.reshape((n_ts, tn_atoms, 3)) + atm_filter = Traj[equilStep:last:stepPcf] + deltaR = rangePcf / sizeHistPcf + npcf = n_types * n_types + histPcf = np.zeros((sizeHistPcf, npcf)) + Pcf = np.zeros((sizeHistPcf, npcf)) + seq = np.arange(0.5, sizeHistPcf, 1) + volume = np.prod(cells) + count = 0 + + + for typ in range(n_types): + for j1 in range(count, count + typ_natm[typ]): + for j2 in range(j1 + 1, count + typ_natm[typ]): + dr = np.abs(atm_filter[:, j1, :] - atm_filter[:, j2, :]) + dr[:, 0][dr[:, 0] > 0.5 * cells[0]] -= cells[0] + dr[:, 1][dr[:, 1] > 0.5 * cells[1]] -= cells[1] + dr[:, 2][dr[:, 2] > 0.5 * cells[2]] -= cells[2] + rr = np.sqrt(np.sum(dr**2, axis=1)) + n = np.ceil(rr[rr < rangePcf] / deltaR).astype(int) + if len(n) > 0: + element, counts = np.unique(n, return_counts=True) + histPcf[element - 1, typ] += counts + + count += typ_natm[typ] + normfac = volume / (2 * np.pi * (deltaR**3) * typ_natm[typ]**2 * limitPcf) + Pcf[:, typ] = (histPcf[:, typ] * normfac) / (seq**2) + + + cc = n_types + count = 0 + + for typ1 in range(n_types): + count2 = 0 + for typ2 in range(n_types): + if typ1 != typ2: + for j1 in range(count, count + typ_natm[typ1]): + for j2 in range(count2, count2 + typ_natm[typ2]): + dr = np.abs(atm_filter[:, j1, :] - atm_filter[:, j2, :]) + dr[:, 0][dr[:, 0] > 0.5 * cells[0]] -= cells[0] + dr[:, 1][dr[:, 1] > 0.5 * cells[1]] -= cells[1] + dr[:, 2][dr[:, 2] > 0.5 * cells[2]] -= cells[2] + rr = np.sqrt(np.sum(dr**2, axis=1)) + n = np.ceil(rr[rr < rangePcf] / deltaR).astype(int) + if len(n) > 0: + element, counts = np.unique(n, return_counts=True) + histPcf[element - 1, cc] += counts + + normfac = volume / (2 * np.pi * (deltaR**3) * typ_natm[typ1] * typ_natm[typ2] * limitPcf) + Pcf[:, cc] = (histPcf[:, cc] * normfac) / (seq**2) + cc += 1 + + count2 += typ_natm[typ2] + count += typ_natm[typ1] + + radial_grid = np.arange(0, rangePcf, deltaR) + return Pcf, radial_grid + +def merge_md_info(md_info_collect, nsims): + md_info_merged = MDTrajInfo() + + i = 0 + md_info_merged.P_el = md_info_collect[i].P_el + md_info_merged.P_io = md_info_collect[i].P_io + md_info_merged.uen = md_info_collect[i].uen + md_info_merged.ken = md_info_collect[i].ken + md_info_merged.pos = md_info_collect[i].pos + md_info_merged.velocity = md_info_collect[i].velocity + md_info_merged.stress_el = md_info_collect[i].stress_el + md_info_merged.stress_io = md_info_collect[i].stress_io + + for i in range(nsims-1): + md_info_temp = md_info_collect[i+1] + + md_info_merged.P_el.append(md_info_temp.P_el) + md_info_merged.P_io.append(md_info_temp.P_io) + md_info_merged.fen.append(md_info_temp.fen) + md_info_merged.ken.append(md_info_temp.ken) + md_info_merged.pos.append(md_info_temp.pos) + md_info_merged.velocity.append(md_info_temp.velocity) + md_info_merged.stress_el.append(md_info_temp.stress_el) + md_info_merged.stress_io.append(md_info_temp.stress_io) + + return md_info_merged + +def plotter(x, y, xlabel, ylabel, plot_title, fig_name): + plt.figure() # Create a new figure + plt.plot(x, y, linewidth=1.4) # Plot x and y with circle markers + plt.title(plot_title) # Set the plot title + plt.xlabel(xlabel) # You can customize the labels + plt.ylabel(ylabel) + + plt.grid(True) # Enable grid + plt.savefig(fig_name, dpi=300) # Save the figure with the provided file name + plt.close() # Close the plot to free up memory + + +if __name__ == "__main__": + + homedir = os.getcwd() + # Reading input parameter file + params_input_fname = sys.argv[1:][0] + + parameters = read_parameters(params_input_fname) + + + + + fid_out = open(parameters.system_name+".MDanalysis.out","w") + + now = datetime.now() + date_time = now.strftime("%m/%d/%Y, %H:%M:%S") + + fid_out.write("*************************************************************************** \n") + fid_out.write("* MD analysis (Version 05 Sept 2024) *\n* Date: "+date_time+" * \n") + fid_out.write("*************************************************************************** \n") + + fid_out.write("Inputs:\n") + with open(params_input_fname, 'r') as file_in: + content = file_in.read() + fid_out.write(content) + fid_out.write("*************************************************************************** \n") + + + + + # Number of steps in the beginning for equilibriation + N_equil = parameters.n_equil + + # Reading .out and .aimd files + list_run_info = [] + list_md_info = [] + + + for i in range(parameters.n_folders): + os.chdir(parameters.folder_path_sims[i]) + fout_names = [f"{parameters.system_name}.out"] + [f"{parameters.system_name}.out_{i:02d}" for i in range(1, parameters.n_sims_folders[i])] + faimd_names = [f"{parameters.system_name}.aimd"] + [f"{parameters.system_name}.aimd_{i:02d}" for i in range(1, parameters.n_sims_folders[i])] + + run_info = read_out(fout_names[0]) + + list_run_info.append(run_info) + + md_info_collect = [] + + for j in range(parameters.n_sims_folders[i]): + P_el_temp = get_Pel_out(fout_names[j]) + md_info = read_aimd(faimd_names[j], run_info.natom) + # md_info.P_el = P_el_temp + md_info_collect.append(md_info) + + md_info_merged = merge_md_info(md_info_collect, parameters.n_sims_folders[i]) + list_md_info.append(md_info_merged) + os.chdir(homedir) + + # Internal energy = UEN + KENIG + if (parameters.ien_flag): + fid_out.write("Internal energy (UEN + KENIG):\n") + if (parameters.n_folders==1): + + error_bar_ien, block_error_data_ien = get_error_bar_scalar_blocking_method(list_md_info[0].uen[N_equil:] + list_md_info[0].ken[N_equil:]) + mean_ien = np.mean(list_md_info[0].uen[N_equil:] + list_md_info[0].ken[N_equil:]) + fid_out.write(f"Mean of internal energy [ha/atom]: {mean_ien:.9E}\n") + fid_out.write(f"Error bar of internal energy [ha/atom]: {error_bar_ien:.3E}\n") + fid_temp = open("block_error_IEN.txt","w") + fid_temp.write("block-length mean std-dev\n") + for i in range(len(block_error_data_ien)): + fid_temp.write(f"{block_error_data_ien[i][0]:.3E} {block_error_data_ien[i][1]:.3E} {block_error_data_ien[i][2]:.3E}\n") + fid_temp.close() + + else: + means_ien_collect = [] + for i in range(parameters.n_folders): + means_ien_collect.append(np.mean(list_md_info[i].uen[N_equil:] + list_md_info[i].ken[N_equil:])) + + mean_ien = np.mean(means_ien_collect) + error_bar_ien = np.std(means_ien_collect, ddof=1)/np.sqrt(parameters.n_folders) + + + fid_out.write(f"Mean of internal energy [ha/atom]: {mean_ien:.9E}\n") + fid_out.write(f"Error bar of internal energy [ha/atom]: {error_bar_ien:.3E}\n") + + fid_out.write("Means from different folder runs [ha/atom]:\n") + for i in range(parameters.n_folders): + fid_out.write(f"{means_ien_collect[i]:.9E}, ") + fid_out.write("\n") + + + # Pressure = PRES + PRESIG + if (parameters.pres_flag): + fid_out.write("*************************************************************************** \n") + fid_out.write("Pressure (PRES + PRESIG):\n") + if (parameters.n_folders==1): + error_bar_pres, block_error_data_pres = get_error_bar_scalar_blocking_method( + list_md_info[0].P_el[N_equil:] + list_md_info[0].P_io[N_equil:] + ) + mean_pres = np.mean(list_md_info[0].P_el[N_equil:] + list_md_info[0].P_io[N_equil:]) + fid_out.write(f"Mean of pressure [GPa]: {mean_pres:.9E}\n") + fid_out.write(f"Error bar of pressure [GPa]: {error_bar_pres:.3E}\n") + fid_temp = open("block_error_pressure.txt","w") + fid_temp.write("block-length mean std-dev\n") + for i in range(len(block_error_data_ien)): + fid_temp.write(f"{block_error_data_pres[i][0]:.3E} {block_error_data_pres[i][1]:.6E} {block_error_data_pres[i][2]:.3E}\n") + fid_temp.close() + else: + means_pres_collect = [] + for i in range(parameters.n_folders): + means_pres_collect.append(np.mean(list_md_info[i].P_el[N_equil:] + list_md_info[i].P_io[N_equil:])) + + mean_pres = np.mean(means_pres_collect) + error_bar_pres = np.std(means_pres_collect, ddof=1)/np.sqrt(parameters.n_folders) + + fid_out.write(f"Mean of pressure [GPa]: {mean_pres:.9E}\n") + fid_out.write(f"Error bar of pressure [GPa]: {error_bar_pres:.3E}\n") + + fid_out.write("Means from different folder runs [GPa]:\n") + for i in range(parameters.n_folders): + fid_out.write(f"{means_pres_collect[i]:.9E}, ") + fid_out.write("\n") + + + # Self-diffusion coefficient + + if (parameters.selfD_flag): + fid_out.write("*************************************************************************** \n") + fid_out.write("Self diffusion coefficient:\n") + selfD_mean = np.zeros(list_run_info[0].nelem) + selfD_errorbar = np.zeros(list_run_info[0].nelem) + + if (parameters.n_folders==1): + N_MD = len(list_md_info[0].uen) + velocity = list_md_info[0].velocity.reshape(N_MD, list_run_info[0].natom, 3) + velocity = velocity[N_equil: ,:, :] + + vacf_mean = [] + D_t_mean = [] + + time_array_collect = [] + start_idx = 0 + for i in range(list_run_info[0].nelem): + end_idx = start_idx + list_run_info[0].natom_elem[i] + time_array, avgVacf, vacfWithTime_norm, diffWithTimeAvg, D_mean, error_bar_D, block_error_data_D = get_vacf_selfD( + velocity[:, start_idx:end_idx,:], + list_run_info[0].natom_elem[i], + list_run_info[0].dt_step, + parameters.selfD_block_len[i], + int(0.1*parameters.selfD_block_len[i]) + ) + vacf_mean.append(avgVacf) + D_t_mean.append(diffWithTimeAvg) + time_array_collect.append(time_array) + start_idx = end_idx + selfD_mean[i] = D_mean + selfD_errorbar[i] = error_bar_D + + # fid_vacf = open("vacf.txt","w") + # fid_vacf.write("t[fs] VACF-for-different-elementsCF\n") + # for i in range(len(time_array)): + # fid_vacf.write(f"{time_array[i]:.4E} ") + # for j in range(list_run_info[0].nelem): + # fid_vacf.write(f"{vacf_mean[j][i]:.4E} ") + # fid_vacf.write("\n") + # fid_vacf.close() + + for i in range(list_run_info[0].nelem): + fid_vacf = open("vacf_"+str(i)+".txt","w") + fid_vacf.write("t[fs] VACF\n") + for j in range(len(time_array_collect[i])): + fid_vacf.write(f"{time_array_collect[i][j]:.4E} {vacf_mean[i][j]:.4E}\n") + fid_vacf.close() + + for i in range(list_run_info[0].nelem): + fid_D_t = open("D_t_"+str(i)+".txt","w") + fid_D_t.write("t[fs] D_t\n") + for j in range(len(time_array_collect[i])): + fid_D_t.write(f"{time_array_collect[i][j]:.4E} {D_t_mean[i][j]:.4E}\n") + fid_D_t.close() + + + + # fid_D_t = open("D_t.txt","w") + # fid_D_t.write("t[fs] D(t) for elements\n") + # for i in range(len(time_array_collect[i])): + # fid_D_t.write(f"{time_array_collect[i]:.4E} ") + # for j in range(list_run_info[0].nelem): + # fid_D_t.write(f"{diffWithTimeAvg[j][i]:.4E} ") + # fid_D_t.write("\n") + # fid_D_t.close() + + for j in range(list_run_info[0].nelem): + plotter(time_array_collect[j], D_t_mean[j], 'time [fs]', 'D(t) for element '+str(j), 'D_t_'+str(j), 'D_t_'+str(j)) + + fid_out.write("Self diffusion coefficients [cm^2/s]: \n") + for i in range(list_run_info[0].nelem): + fid_out.write(f"{selfD_mean[i]:.4E}, ") + fid_out.write("\n") + fid_out.write("Self diffusion coefficients error bar[cm^2/s]: \n") + for i in range(list_run_info[0].nelem): + fid_out.write(f"{selfD_errorbar[i]:.4E}, ") + fid_out.write("\n") + fid_block_D = open("block_error_D.txt","w") + for i in range(len(block_error_data_D)): + fid_block_D.write(f"{block_error_data_D[i][0]:.6E} {block_error_data_D[i][1]:.6E} {block_error_data_D[i][2]:.6E}\n") + fid_block_D.close() + + else: + selfD_mean_temp = np.zeros((list_run_info[0].nelem, parameters.n_folders)) + + + vacf_collect = [] + D_t_collect = [] + for j in range(parameters.n_folders): + N_MD = len(list_md_info[j].uen) + velocity = list_md_info[j].velocity.reshape(N_MD, list_run_info[j].natom, 3) + velocity = velocity[N_equil: ,:, :] + vacf_temp = [] + D_t_temp = [] + start_idx = 0 + time_array_collect = [] + for i in range(list_run_info[0].nelem): + end_idx = start_idx + list_run_info[0].natom_elem[i] + time_array, avgVacf, vacfWithTime_norm, diffWithTimeAvg, D_mean, error_bar_D, block_error_data_D = get_vacf_selfD( + velocity[:, start_idx:end_idx,:], + list_run_info[0].natom_elem[i], + list_run_info[0].dt_step, + parameters.selfD_block_len[i], + int(0.1*parameters.selfD_block_len[i]) + ) + time_array_collect.append(time_array) + vacf_temp.append(avgVacf) + D_t_temp.append(diffWithTimeAvg) + start_idx = end_idx + selfD_mean_temp[i, j] = D_mean + vacf_collect.append(vacf_temp) + D_t_collect.append(D_t_temp) + + vacf_mean = [] + D_t_mean = [] + + for i in range(list_run_info[0].nelem): + vacf_temp = np.zeros(len(vacf_collect[j][i])) + D_t_temp = np.zeros(len(D_t_collect[j][i])) + for j in range(parameters.n_folders): + vacf_temp = vacf_temp + vacf_collect[j][i] + D_t_temp = D_t_temp + D_t_collect[j][i] + vacf_temp = vacf_temp/parameters.n_folders + D_t_temp = D_t_temp/parameters.n_folders + vacf_mean.append(vacf_temp) + D_t_mean.append(D_t_temp) + + for i in range(list_run_info[0].nelem): + fid_vacf = open("vacf_"+str(i)+".txt","w") + fid_vacf.write("t[fs] VACF\n") + for j in range(len(time_array_collect[i])): + fid_vacf.write(f"{time_array_collect[i][j]:.4E} {vacf_mean[i][j]:.4E}\n") + fid_vacf.close() + + + # fid_vacf = open("vacf.txt","w") + # fid_vacf.write("t[fs] VACF-for-different-elements\n") + # for i in range(len(time_array)): + # fid_vacf.write(f"{time_array[i]:.4E} ") + # for j in range(list_run_info[0].nelem): + # fid_vacf.write(f"{vacf_mean[j][i]:.4E} ") + # fid_vacf.write("\n") + # fid_vacf.close() + + for j in range(list_run_info[0].nelem): + plotter(time_array_collect[j], D_t_mean[j], 'time [fs]', 'D(t) for element '+str(j), 'D_t_'+str(j), 'D_t_'+str(j)) + + + selfD_mean = np.zeros(list_run_info[0].nelem) + selfD_errorbar = np.zeros(list_run_info[0].nelem) + + for i in range(list_run_info[0].nelem): + selfD_mean[i] = np.mean(selfD_mean_temp[i,:]) + selfD_errorbar[i] = np.std(selfD_mean_temp[i,:])/np.sqrt(parameters.n_folders) + + fid_out.write("Self diffusion coefficients [cm^2/s]: \n") + for i in range(list_run_info[0].nelem): + fid_out.write(f"{selfD_mean[i]:.4E}, ") + fid_out.write("\n") + + fid_out.write("Self diffusion coefficients error bar[cm^2/s]: \n") + for i in range(list_run_info[0].nelem): + fid_out.write(f"{selfD_errorbar[i]:.4E}, ") + fid_out.write("\n") + + # fid_out.write("Self diffusion coefficients from different folders [cm^2/s]: \n") + # for i in range(list_run_info[0].nelem): + # fid_out.write("element "+str(i)+": ") + # for j in range(parameters.n_folders): + # fid_out.write(f"{selfD_mean_temp[i][j]:.4E}, ") + # fid_out.write("\n") + + + + + # Inter-diffusion coefficient + if (parameters.interD_flag): + fid_out.write("*************************************************************************** \n") + fid_out.write("Inter diffusion coefficient:\n") + if (list_run_info[0].nelem != 2): + print('Inter diffusion coefficient is only implemented for binary systems!!\n') + exit(1) + c_E1 = run_info.natom_elem[0]/run_info.natom + c_E2 = run_info.natom_elem[1]/run_info.natom + + if (parameters.n_folders==1): + velocity = list_md_info[0].velocity.reshape(N_MD, list_run_info[0].natom, 3) + Vd = (c_E2* np.sum( + velocity[:, 0:list_run_info[0].natom_elem[0], :], axis=1 + ) - c_E1* np.sum( + velocity[:, list_run_info[0].natom_elem[0]:, :], axis=1 + )) + + time_array, avgVacf_interD, InterDiffWithTimeAvg, interD_mean, error_bar_interD, block_error_data_interD = get_vacf_interD( + Vd, + list_run_info[0].natom, + c_E1, + c_E2, + list_run_info[0].dt_step, + parameters.interD_block_len, + int(0.3*parameters.interD_block_len) + ) + + fid_vacf = open("vacf_interD.txt","w") + fid_vacf.write("t[fs] VACF\n") + for i in range(len(time_array)): + fid_vacf.write(f"{time_array[i]:.4E} {avgVacf_interD[i]:.4E} ") + fid_vacf.close() + + plotter(time_array, InterDiffWithTimeAvg, 'time [fs]', 'inter_D(t)', 'inter_D(t)', 'inter_D(t)') + + fid_out.write("Inter diffusion coefficients [cm^2/s]: \n") + fid_out.write(f"{interD_mean:.4E}, ") + fid_out.write("\n") + fid_out.write("Inter diffusion coefficients error bar[cm^2/s]: \n") + fid_out.write(f"{error_bar_interD:.4E}, ") + fid_out.write("\n") + + fid_block_interD = open("block_error_interD.txt","w") + for i in range(len(block_error_data_interD)): + fid_block_interD.write(f"{block_error_data_interD[i][0]:.6E} {block_error_data_interD[i][1]:.6E} {block_error_data_interD[i][2]:.6E}\n") + fid_block_interD.close() + else: + + interD_mean_temp = np.zeros(parameters.n_folders) + vacf_collect = [] + interD_t_collect = [] + for j in range(parameters.n_folders): + N_MD = len(list_md_info[j].uen) + velocity = list_md_info[j].velocity.reshape(N_MD, list_run_info[j].natom, 3) + + Vd = (c_E2* np.sum( + velocity[:, 0:list_run_info[0].natom_elem[0], :], axis=1 + ) - c_E1* np.sum( + velocity[:, list_run_info[0].natom_elem[0]:, :], axis=1 + )) + + time_array, avgVacf_interD, InterDiffWithTimeAvg, interD_mean, error_bar_interD, block_error_data_interD = get_vacf_interD( + Vd, + list_run_info[0].natom, + c_E1, + c_E2, + list_run_info[0].dt_step, + parameters.interD_block_len, + int(0.1*parameters.interD_block_len) + ) + vacf_collect.append(avgVacf_interD) + interD_t_collect.append(InterDiffWithTimeAvg) + interD_mean_temp[j] = interD_mean + + interD_mean = np.mean(interD_mean_temp) + # error_bar_interD = np.std(interD_mean_temp)/np.sqrt(parameters.n_folders) + error_bar_interD = np.std(interD_mean_temp)/parameters.n_folders + + vacf_mean = np.zeros(len(vacf_collect[0])) + interD_t_mean = np.zeros(len(interD_t_collect[0])) + for i in range(parameters.n_folders): + vacf_mean = vacf_mean + vacf_collect[i] + interD_t_mean = interD_t_mean + interD_t_collect[i] + + vacf_mean=vacf_mean/parameters.n_folders + interD_t_mean=interD_t_mean/parameters.n_folders + fid_vacf = open("vacf_interD.txt","w") + fid_vacf.write("t[fs] VACF\n") + for i in range(len(time_array)): + fid_vacf.write(f"{time_array[i]:.4E} {vacf_mean[i]:.4E} ") + fid_vacf.close() + plotter(time_array, interD_t_mean, 'time [fs]', 'inter_D_t', 'inter_D_t', 'inter_D_t') + + fid_out.write("Inter diffusion coefficients [cm^2/s]: \n") + fid_out.write(f"{interD_mean:.4E}, ") + fid_out.write("\n") + fid_out.write("Inter diffusion coefficients error bar[cm^2/s]: \n") + fid_out.write(f"{error_bar_interD:.4E}, ") + + # fid_out.write("Inter diffusion coefficients from different folders [cm^2/s]: \n") + # for j in range(parameters.n_folders): + # fid_out.write(f"{interD_mean_temp[j]:.4E}, ") + fid_out.write("\n") + + + + # Shear viscosity + if (parameters.viscosity_flag): + fid_out.write("*************************************************************************** \n") + fid_out.write("Shear viscosity:\n") + if (parameters.n_folders==1): + N_MD = len(list_md_info[0].uen) + stress_viscosity = np.zeros((N_MD, 5)) + stress_viscosity[:, 0] = list_md_info[0].stress_el[0::3, 1] + list_md_info[0].stress_io[0::3, 1] + stress_viscosity[:, 1] = list_md_info[0].stress_el[1::3, 2] + list_md_info[0].stress_io[1::3, 2] + stress_viscosity[:, 2] = list_md_info[0].stress_el[0::3, 2] + list_md_info[0].stress_io[0::3, 2] + stress_viscosity[:, 3] = 0.5*(list_md_info[0].stress_el[0::3, 0] - list_md_info[0].stress_el[1::3, 1]) + 0.5*(list_md_info[0].stress_io[0::3, 0] - list_md_info[0].stress_io[1::3, 1]) + stress_viscosity[:, 4] = 0.5*(list_md_info[0].stress_el[1::3, 1] - list_md_info[0].stress_el[2::3, 2]) + 0.5*(list_md_info[0].stress_io[1::3, 1] - list_md_info[0].stress_io[2::3, 2]) + + time_array_sacf, avgSacf, avgViscWithTime, eta_mean, error_bar_eta, block_error_data_eta = get_sacf_viscosity( + stress_viscosity[N_equil:, :], + list_run_info[0].dt_step, + list_run_info[0].volume, + list_run_info[0].ion_temp, + parameters.viscosity_block_len, + int(0.3*parameters.viscosity_block_len) + ) + + fid_sacf = open("sacf.txt","w") + fid_sacf.write("t[fs] SACF\n") + for i in range(len(time_array_sacf)): + fid_sacf.write(f"{time_array_sacf[i]:.4E} {avgSacf[i]:.4E}\n") + fid_sacf.close() + + plotter(time_array_sacf, avgViscWithTime, 'time [fs]', 'eta_t', 'eta_t', 'eta_t') + + fid_out.write("Viscosity [Pa-s]: \n") + fid_out.write(f"{eta_mean:.4E}, ") + fid_out.write("\n") + fid_out.write("Viscosity error bar[Pa-s]: \n") + fid_out.write(f"{error_bar_eta:.4E}, ") + fid_out.write("\n") + + fid_block_eta = open("block_error_viscosity.txt","w") + for i in range(len(block_error_data_eta)): + fid_block_eta.write(f"{block_error_data_eta[i][0]:.6E} {block_error_data_eta[i][1]:.6E} {block_error_data_eta[i][2]:.6E}\n") + fid_block_eta.close() + + else: + + eta_mean_temp = np.zeros(parameters.n_folders) + sacf_collect=[] + eta_t_collect=[] + for j in range(parameters.n_folders): + N_MD = len(list_md_info[j].uen) + stress_viscosity = np.zeros((N_MD, 5)) + stress_viscosity[:, 0] = list_md_info[j].stress_el[0::3, 1] + list_md_info[j].stress_io[0::3, 1] + stress_viscosity[:, 1] = list_md_info[j].stress_el[1::3, 2] + list_md_info[j].stress_io[1::3, 2] + stress_viscosity[:, 2] = list_md_info[j].stress_el[0::3, 2] + list_md_info[j].stress_io[0::3, 2] + stress_viscosity[:, 3] = 0.5*(list_md_info[j].stress_el[0::3, 0] - list_md_info[j].stress_el[1::3, 1]) + 0.5*(list_md_info[j].stress_io[0::3, 0] - list_md_info[j].stress_io[1::3, 1]) + stress_viscosity[:, 4] = 0.5*(list_md_info[j].stress_el[1::3, 1] - list_md_info[j].stress_el[2::3, 2]) + 0.5*(list_md_info[j].stress_io[1::3, 1] - list_md_info[j].stress_io[2::3, 2]) + + time_array_sacf, avgSacf, avgViscWithTime, eta_mean, error_bar_eta, block_error_data_eta = get_sacf_viscosity( + stress_viscosity[N_equil:, :], + list_run_info[0].dt_step, + list_run_info[0].volume, + list_run_info[0].ion_temp, + parameters.viscosity_block_len, + int(0.08*parameters.viscosity_block_len) + ) + sacf_collect.append(avgSacf) + eta_t_collect.append(avgViscWithTime) + + eta_mean_temp[j] = eta_mean + + eta_mean = np.mean(eta_mean_temp) + error_bar_eta = np.std(eta_mean_temp)/np.sqrt(parameters.n_folders) + + + sacf_mean = np.zeros(len(sacf_collect[0])) + eta_t_mean = np.zeros(len(eta_t_collect[0])) + for i in range(parameters.n_folders): + sacf_mean = sacf_mean + sacf_collect[i] + eta_t_mean = eta_t_mean + eta_t_collect[i] + sacf_mean=sacf_mean/parameters.n_folders + eta_t_mean=eta_t_mean/parameters.n_folders + fid_sacf = open("sacf.txt","w") + fid_sacf.write("t[fs] SACF\n") + for i in range(len(time_array_sacf)): + fid_sacf.write(f"{time_array_sacf[i]:.4E} {sacf_mean[i]:.4E}\n") + fid_sacf.close() + plotter(time_array_sacf, eta_t_mean, 'time [fs]', 'eta_t', 'eta_t', 'eta_t') + + fid_out.write("Viscosity [Pa-s]: \n") + fid_out.write(f"{eta_mean:.4E}, ") + fid_out.write("\n") + fid_out.write("Viscosity error bar[Pa-s]: \n") + fid_out.write(f"{error_bar_eta:.4E}, ") + fid_out.write("\n") + + # fid_out.write("Viscosity from different folders [Pa-s]: \n") + # for j in range(parameters.n_folders): + # fid_out.write(f"{eta_mean_temp[j]:.4E}, ") + fid_out.write("\n") + + + if (parameters.pcf_flag): + N_MD = len(list_md_info[0].uen) + fid_out.write("*************************************************************************** \n") + fid_out.write("Pair correlation function:\n") + if (parameters.n_folders >1): + print("WARNING: PCF is only calculated from the first folder!!\n") + + equilStep = N_equil + stepPcf = 1 + limitPcf = len(list_md_info[0].uen)-N_equil + sizeHistPcf = parameters.size_hist_pcf + rangePcf = parameters.range_pcf + cells = run_info.cell + + Pcf, radial_grid = pcf( + equilStep, + stepPcf, + limitPcf, + sizeHistPcf, + rangePcf, + cells, + list_md_info[0].pos, + list_run_info[0].nelem, + list_run_info[0].natom_elem) + + fid_pcf = open("pcf_data.txt","w") + fid_pcf.write("r[bohr] PCF\n") + for j in range(len(radial_grid)): + fid_pcf.write(f"{radial_grid[j]:.6E} ") + for i in range(list_run_info[0].nelem*list_run_info[0].nelem): + fid_pcf.write(f"{Pcf[j, i]:.6E} ") + fid_pcf.write("\n") + fid_pcf.close() + fid_out.write("Pair correlation function written!!\n") + fid_out.close() + + + # plt.figure(figsize=(8, 6)) + # plt.plot(time_array_sacf, avgSacf, label='avgSacf') + # plt.xlabel('Time') + # plt.ylabel('avgSacf') + # plt.title('Time vs. avgSacf') + # plt.legend() + # plt.grid(True) + # plt.savefig('time_vs_avgSacf.png') # Save the plot as a PNG file + # plt.close() + + # # Plot 2: time_array vs. diffWithTimeAvg + # plt.figure(figsize=(8, 6)) + # plt.plot(time_array_sacf, avgViscWithTime, label='viscWithTimeAvg', color='orange') + # plt.xlabel('Time') + # plt.ylabel('viscWithTimeAvg') + # plt.title('Time vs. viscWithTimeAvg') + # plt.legend() + # plt.grid(True) + # plt.savefig('time_vs_viscWithTimeAvg.png') # Save the plot as a PNG file + # plt.close() + + diff --git a/utils/mdanalysis/examples/H2O/sacf.txt b/utils/mdanalysis/examples/H2O/sacf.txt new file mode 100644 index 00000000..2ba6ecae --- /dev/null +++ b/utils/mdanalysis/examples/H2O/sacf.txt @@ -0,0 +1,21 @@ +t[fs] SACF +0.0000E+00 1.2679E+03 +1.0000E-01 1.3621E+03 +2.0000E-01 1.1573E+03 +3.0000E-01 1.2175E+03 +4.0000E-01 1.0255E+03 +5.0000E-01 1.0098E+03 +6.0000E-01 8.6518E+02 +7.0000E-01 9.3356E+02 +8.0000E-01 7.5275E+02 +9.0000E-01 7.7418E+02 +1.0000E+00 6.1314E+02 +1.1000E+00 5.8044E+02 +1.2000E+00 4.8014E+02 +1.3000E+00 5.4021E+02 +1.4000E+00 4.1853E+02 +1.5000E+00 4.0381E+02 +1.6000E+00 3.3788E+02 +1.7000E+00 3.2740E+02 +1.8000E+00 2.6243E+02 +1.9000E+00 3.0836E+02 diff --git a/utils/mdanalysis/examples/H2O/vacf_0.txt b/utils/mdanalysis/examples/H2O/vacf_0.txt new file mode 100644 index 00000000..462bc241 --- /dev/null +++ b/utils/mdanalysis/examples/H2O/vacf_0.txt @@ -0,0 +1,11 @@ +t[fs] VACF +0.0000E+00 1.4872E-04 +1.0000E-01 1.4874E-04 +2.0000E-01 1.4864E-04 +3.0000E-01 1.4843E-04 +4.0000E-01 1.4812E-04 +5.0000E-01 1.4769E-04 +6.0000E-01 1.4717E-04 +7.0000E-01 1.4655E-04 +8.0000E-01 1.4585E-04 +9.0000E-01 1.4508E-04 diff --git a/utils/mdanalysis/examples/H2O/vacf_1.txt b/utils/mdanalysis/examples/H2O/vacf_1.txt new file mode 100644 index 00000000..01525859 --- /dev/null +++ b/utils/mdanalysis/examples/H2O/vacf_1.txt @@ -0,0 +1,16 @@ +t[fs] VACF +0.0000E+00 1.0860E-05 +1.0000E-01 1.0837E-05 +2.0000E-01 1.0811E-05 +3.0000E-01 1.0780E-05 +4.0000E-01 1.0745E-05 +5.0000E-01 1.0706E-05 +6.0000E-01 1.0665E-05 +7.0000E-01 1.0620E-05 +8.0000E-01 1.0573E-05 +9.0000E-01 1.0524E-05 +1.0000E+00 1.0474E-05 +1.1000E+00 1.0422E-05 +1.2000E+00 1.0368E-05 +1.3000E+00 1.0314E-05 +1.4000E+00 1.0260E-05 diff --git a/utils/mdanalysis/examples/H2O/vacf_interD.txt b/utils/mdanalysis/examples/H2O/vacf_interD.txt new file mode 100644 index 00000000..c45898db --- /dev/null +++ b/utils/mdanalysis/examples/H2O/vacf_interD.txt @@ -0,0 +1,2 @@ +t[fs] VACF +0.0000E+00 6.8994E-05 1.0000E-01 6.9125E-05 2.0000E-01 6.9250E-05 3.0000E-01 6.9416E-05 4.0000E-01 6.9578E-05 5.0000E-01 6.9661E-05 6.0000E-01 6.9593E-05 7.0000E-01 6.9382E-05 8.0000E-01 6.9167E-05 9.0000E-01 6.8995E-05 1.0000E+00 6.8831E-05 1.1000E+00 6.8611E-05 1.2000E+00 6.8256E-05 1.3000E+00 6.7781E-05 1.4000E+00 6.7315E-05 1.5000E+00 6.6894E-05 1.6000E+00 6.6490E-05 1.7000E+00 6.6055E-05 1.8000E+00 6.5511E-05 1.9000E+00 6.4878E-05 \ No newline at end of file diff --git a/utils/mdanalysis/example/D_t_0.png b/utils/mdanalysis/examples/carbon/D_t_0.png similarity index 100% rename from utils/mdanalysis/example/D_t_0.png rename to utils/mdanalysis/examples/carbon/D_t_0.png diff --git a/utils/mdanalysis/example/D_t_0.txt b/utils/mdanalysis/examples/carbon/D_t_0.txt similarity index 100% rename from utils/mdanalysis/example/D_t_0.txt rename to utils/mdanalysis/examples/carbon/D_t_0.txt diff --git a/utils/mdanalysis/example/block_error_D.txt b/utils/mdanalysis/examples/carbon/block_error_D.txt similarity index 100% rename from utils/mdanalysis/example/block_error_D.txt rename to utils/mdanalysis/examples/carbon/block_error_D.txt diff --git a/utils/mdanalysis/example/block_error_IEN.txt b/utils/mdanalysis/examples/carbon/block_error_IEN.txt similarity index 100% rename from utils/mdanalysis/example/block_error_IEN.txt rename to utils/mdanalysis/examples/carbon/block_error_IEN.txt diff --git a/utils/mdanalysis/example/block_error_pressure.txt b/utils/mdanalysis/examples/carbon/block_error_pressure.txt similarity index 100% rename from utils/mdanalysis/example/block_error_pressure.txt rename to utils/mdanalysis/examples/carbon/block_error_pressure.txt diff --git a/utils/mdanalysis/example/block_error_viscosity.txt b/utils/mdanalysis/examples/carbon/block_error_viscosity.txt similarity index 100% rename from utils/mdanalysis/example/block_error_viscosity.txt rename to utils/mdanalysis/examples/carbon/block_error_viscosity.txt diff --git a/utils/mdanalysis/example/carbon.MDanalysis.out b/utils/mdanalysis/examples/carbon/carbon.MDanalysis.out similarity index 100% rename from utils/mdanalysis/example/carbon.MDanalysis.out rename to utils/mdanalysis/examples/carbon/carbon.MDanalysis.out diff --git a/utils/mdanalysis/example/carbon.aimd b/utils/mdanalysis/examples/carbon/carbon.aimd similarity index 100% rename from utils/mdanalysis/example/carbon.aimd rename to utils/mdanalysis/examples/carbon/carbon.aimd diff --git a/utils/mdanalysis/example/carbon.mdanalysis.inpt b/utils/mdanalysis/examples/carbon/carbon.mdanalysis.inpt similarity index 100% rename from utils/mdanalysis/example/carbon.mdanalysis.inpt rename to utils/mdanalysis/examples/carbon/carbon.mdanalysis.inpt diff --git a/utils/mdanalysis/example/carbon.out b/utils/mdanalysis/examples/carbon/carbon.out similarity index 100% rename from utils/mdanalysis/example/carbon.out rename to utils/mdanalysis/examples/carbon/carbon.out diff --git a/utils/mdanalysis/example/eta_t.png b/utils/mdanalysis/examples/carbon/eta_t.png similarity index 100% rename from utils/mdanalysis/example/eta_t.png rename to utils/mdanalysis/examples/carbon/eta_t.png diff --git a/utils/mdanalysis/example/mdanalysis.py b/utils/mdanalysis/examples/carbon/mdanalysis.py similarity index 100% rename from utils/mdanalysis/example/mdanalysis.py rename to utils/mdanalysis/examples/carbon/mdanalysis.py diff --git a/utils/mdanalysis/example/pcf_data.txt b/utils/mdanalysis/examples/carbon/pcf_data.txt similarity index 100% rename from utils/mdanalysis/example/pcf_data.txt rename to utils/mdanalysis/examples/carbon/pcf_data.txt diff --git a/utils/mdanalysis/example/sacf.txt b/utils/mdanalysis/examples/carbon/sacf.txt similarity index 100% rename from utils/mdanalysis/example/sacf.txt rename to utils/mdanalysis/examples/carbon/sacf.txt diff --git a/utils/mdanalysis/example/vacf_0.txt b/utils/mdanalysis/examples/carbon/vacf_0.txt similarity index 100% rename from utils/mdanalysis/example/vacf_0.txt rename to utils/mdanalysis/examples/carbon/vacf_0.txt diff --git a/utils/mdanalysis/mdanalysis.py b/utils/mdanalysis/mdanalysis.py index 6e9bb8e0..3dc575a0 100644 --- a/utils/mdanalysis/mdanalysis.py +++ b/utils/mdanalysis/mdanalysis.py @@ -702,7 +702,7 @@ def plotter(x, y, xlabel, ylabel, plot_title, fig_name): date_time = now.strftime("%m/%d/%Y, %H:%M:%S") fid_out.write("*************************************************************************** \n") - fid_out.write("* MD analysis (Version 05 Sept 2024) *\n* Date: "+date_time+" * \n") + fid_out.write("* MD analysis (Version 15 Oct 2024) *\n* Date: "+date_time+" * \n") fid_out.write("*************************************************************************** \n") fid_out.write("Inputs:\n") @@ -863,7 +863,7 @@ def plotter(x, y, xlabel, ylabel, plot_title, fig_name): fid_D_t = open("D_t_"+str(i)+".txt","w") fid_D_t.write("t[fs] D_t\n") for j in range(len(time_array_collect[i])): - fid_D_t.write(f"{time_array_collect[i][j]:.4E} {diffWithTimeAvg[i][j]:.4E}\n") + fid_D_t.write(f"{time_array_collect[i][j]:.4E} {D_t_mean[i][j]:.4E}\n") fid_D_t.close() @@ -1017,16 +1017,16 @@ def plotter(x, y, xlabel, ylabel, plot_title, fig_name): fid_vacf = open("vacf_interD.txt","w") fid_vacf.write("t[fs] VACF\n") for i in range(len(time_array)): - fid_vacf.write(f"{time_array[i]:%.4E} {avgVacf_interD[i]:%.4E} ") + fid_vacf.write(f"{time_array[i]:.4E} {avgVacf_interD[i]:.4E} ") fid_vacf.close() plotter(time_array, InterDiffWithTimeAvg, 'time [fs]', 'inter_D(t)', 'inter_D(t)', 'inter_D(t)') fid_out.write("Inter diffusion coefficients [cm^2/s]: \n") - fid_out.write(f"{interD_mean[i]:.4E}, ") - fid.out("\n") + fid_out.write(f"{interD_mean:.4E}, ") + fid_out.write("\n") fid_out.write("Inter diffusion coefficients error bar[cm^2/s]: \n") - fid_out.write(f"{error_bar_interD[i]:.4E}, ") + fid_out.write(f"{error_bar_interD:.4E}, ") fid_out.write("\n") fid_block_interD = open("block_error_interD.txt","w")