*************************************************************** About this WavePacket simulation *************************************************************** Program package : WavePacket Program name : qm_propa SHA1 hash value : V7.2.0 (source codes) SHA1 hash value : V7.2.0 (working dir.) Path name : C:\Users\schmidt\Documents\WavePacket\Demos\ChemReaction\D2F\1 User name : Host name : fg1nb10 (Windows) MATLAB release : 2023a Control system toolbox : 0 *************************************************************** Starting the clock ... *************************************************************** Date : 11-Jan-2024 Time : 20:58:55.17 *************************************************************** Licensing information *************************************************************** This program is subject to the GNU General Public License v2, see http://www.gnu.org or the root path for the license text (C) 2004-2023 Burkhard Schmidt, Ulf Lorenz, FU Berlin http://sourceforge.net/projects/matlab.wavepacket.p *************************************************************** Setting up a direct product of 2 one-dimensional grids *************************************************************** Dimensionality of problem : 2 Total number of grid points : 16384 *************************************************************** DVR for the degree of freedom: D-D Discretization scheme: Equally spaced grids (FFT) *************************************************************** Number of grid points : 128 Position space Minimum of grid values : 0.4 Maximum of grid values : 7 Spacing of grid values : 0.051562 Momentum (wavenumber) space (Fourier transform) Maximum of grid values : 60.9279 Spacing of grid values : 0.952 Momentum (wavenumber) space (Wigner transform) Maximum of grid values : 30.4639 Spacing of grid values : 0.476 *************************************************************** DVR for the degree of freedom: D-F Discretization scheme: Equally spaced grids (FFT) *************************************************************** Number of grid points : 128 Position space Minimum of grid values : 0.6 Maximum of grid values : 8 Spacing of grid values : 0.057813 Momentum (wavenumber) space (Fourier transform) Maximum of grid values : 54.3411 Spacing of grid values : 0.84908 Momentum (wavenumber) space (Wigner transform) Maximum of grid values : 27.1705 Spacing of grid values : 0.42454 *************************************************************** Initialize truncation of Hamiltonian *************************************************************** Lower truncation of energies : -0.25 Upper truncation of energies : 0 Truncation range : 0.25 *************************************************************** Kinetic energy for FFT degree of freedom: D-D *************************************************************** 1 ( d ) 2 T = - --- ( --- ) 2 M ( d R ) with mass M : 1 *************************************************************** Kinetic energy for FFT degree of freedom: D-F *************************************************************** 1 ( d ) 2 T = - --- ( --- ) 2 M ( d R ) with mass M : 1 *************************************************************** Kinetic energy: Triatomic molecule (fixed angle) *************************************************************** 1 ( d ) 2 1 ( d ) 2 T = - ------ ( ------ ) - ------ ( ------ ) 2 M_AB ( d R_AB ) 2 M_BC ( d R_BC ) cos(theta) d d - ---------- ------ ------ M_B d R_AB d R_BC where M_AB, M_BC are the reduced masses of AB, BC theta is the constant(!) angle between the AB, BC Dimensions : 1 2 Mass of atom A: 3670.4835 Mass of atom B: 3670.4835 Mass of atom C: 34631.9758 ABC angle : 3.1416 *************************************************************** Potential energy for channel 1: Fixed angle atom/diatom A+BC reactive scattering *************************************************************** Bending angle : 3.1416 Bond length # : 1 dissociation energy : 0.1745 equilibrium distance: 1.402 range parameter : 1.0277 Sato parameter : 0.106 Bond length # : 2 dissociation energy : 0.2251 equilibrium distance: 1.7329 range parameter : 1.1742 Sato parameter : 0.167 Bond length # : 3 dissociation energy : 0.2251 equilibrium distance: 1.7329 range parameter : 1.1742 Sato parameter : 0.167 *************************************************************** 1-th additional multiplicative operator Reactants/products for A + BC -> AB + C reaction *************************************************************** Index of reactant distance coordinate AB :2 Index of product distance coordinate BC :1 Choosing reactant side Label : D_2 + F *************************************************************** 2-th additional multiplicative operator Reactants/products for A + BC -> AB + C reaction *************************************************************** Index of reactant distance coordinate AB :2 Index of product distance coordinate BC :1 Choosing product side Label : DF + D *************************************************************** No system-bath coupling available *************************************************************** *************************************************************** Negative imaginary potential for channel 1: Power function *************************************************************** Exponent of power function : 2 2 Beginning of inner grid region : 0.6 0.8 End of inner grid region : 6 7 *************************************************************** No dipole moments available *************************************************************** *************************************************************** No polarizabilities available *************************************************************** *************************************************************** Spectral range of Hamiltonian *************************************************************** Maximum of kinetic energy : 0.25 Minimum of potential energy : -0.22487 Maximum of potential energy : 0 Minimum of grid Hamiltonian : -0.22487 Maximum of grid Hamiltonian : 0.25 Spectral range of Hamiltonian : 0.47487 *************************************************************** Temporal discretization: Main steps and sub steps *************************************************************** Index of first step : 0 Index of last step : 100 Number of steps : 100 Size of steps : 41.3414 Total time : 4134.136 Number of sub-steps : 50 Size of sub-steps : 0.82683 Spectral range of Hamiltonian : 0.47487 Kosloff alpha (main steps) : 9.8159 Kosloff alpha (sub steps) : 0.19632 *************************************************************** No electric field available *************************************************************** *************************************************************** Initial wavefunction as direct product of 1-dim states *************************************************************** *************************************************************** Initial state along degree of freedom : D-D Gaussian minimum uncertainty wave packet *************************************************************** N [ ( R - R0g )^2 ] psi(R) = Sum C exp [ I K0g*(R-R0g) - (---------) ] g=1 g [ ( 2*Wg ) ] Note that this wavepacket corresponds to a coherent (Glauber) state of a harmonic oscillator with potential V(R) = k/2 (R-R0)^2 = 1/2 m omega^2 (R-R0)^2 with mass m, frequency omega = (k/m)^(1/2), and width W = (4*k*m)^(-1/4) = (2*m*omega)^(-1/2) Mean value of position R0 : 1.4019 Mean value of momentum K0 : -1.75 Position uncertainty W : 0.13875 Momentum uncertainty 1/(2*W) : 3.6036 *************************************************************** Initial state along degree of freedom : D-F Gaussian minimum uncertainty wave packet *************************************************************** N [ ( R - R0g )^2 ] psi(R) = Sum C exp [ I K0g*(R-R0g) - (---------) ] g=1 g [ ( 2*Wg ) ] Note that this wavepacket corresponds to a coherent (Glauber) state of a harmonic oscillator with potential V(R) = k/2 (R-R0)^2 = 1/2 m omega^2 (R-R0)^2 with mass m, frequency omega = (k/m)^(1/2), and width W = (4*k*m)^(-1/4) = (2*m*omega)^(-1/2) Mean value of position R0 : 5 Mean value of momentum K0 : -3.5 Position uncertainty W : 0.3 Momentum uncertainty 1/(2*W) : 1.6667 *************************************************************** Numerical propagation scheme: Strang-Marchuk splitting (second order) *************************************************************** *************************************************************** t = 0.0000, step = 0 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 1.000000 DF + D: 0.000000 Degree of freedom : D-D Position : 1.401900 +/- 0.138750 Momentum : -1.750000 +/- 3.603598 Uncertainty product : 0.500000 Degree of freedom : D-F Position : 5.000000 +/- 0.300000 Momentum : -3.500000 +/- 1.666667 Uncertainty product : 0.500000 Potential energy : -0.17060419 +/- 0.005766 Kinetic energy : 0.00496765 +/- 0.005384 Sum of energies : -0.16563654 *************************************************************** Creating animated density plot : wave_surface.mp4 *************************************************************** Type of density plot : vis.surface Rendering method : opengl Double buffering (painters only) : on Rate of playback in frames per second : 2 *************************************************************** t = 41.3414, step = 1 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 1.000000 DF + D: 0.000000 Degree of freedom : D-D Position : 1.406968 +/- 0.138652 Momentum : -1.310209 +/- 3.685338 Uncertainty product : 0.510979 Degree of freedom : D-F Position : 4.973614 +/- 0.303358 Momentum : -3.489309 +/- 1.666661 Uncertainty product : 0.505596 Potential energy : -0.17074443 +/- 0.005069 Kinetic energy : 0.00510787 +/- 0.005583 Sum of energies : -0.16563656 *************************************************************** t = 82.6827, step = 2 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 1.000000 DF + D: 0.000000 Degree of freedom : D-D Position : 1.420284 +/- 0.141014 Momentum : -1.024678 +/- 3.728381 Uncertainty product : 0.525754 Degree of freedom : D-F Position : 4.943177 +/- 0.312143 Momentum : -3.478473 +/- 1.666655 Uncertainty product : 0.520235 Potential energy : -0.17074240 +/- 0.005116 Kinetic energy : 0.00510584 +/- 0.005910 Sum of energies : -0.16563656 *************************************************************** t = 124.0241, step = 3 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 1.000000 DF + D: 0.000000 Degree of freedom : D-D Position : 1.437542 +/- 0.145492 Momentum : -0.953793 +/- 3.689294 Uncertainty product : 0.536762 Degree of freedom : D-F Position : 4.910843 +/- 0.322825 Momentum : -3.467644 +/- 1.666653 Uncertainty product : 0.538037 Potential energy : -0.17048017 +/- 0.005298 Kinetic energy : 0.00484363 +/- 0.005305 Sum of energies : -0.16563655 *************************************************************** t = 165.3654, step = 4 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 1.000000 DF + D: 0.000000 Degree of freedom : D-D Position : 1.453719 +/- 0.147713 Momentum : -1.108880 +/- 3.724596 Uncertainty product : 0.550170 Degree of freedom : D-F Position : 4.879123 +/- 0.331672 Momentum : -3.456932 +/- 1.666608 Uncertainty product : 0.552767 Potential energy : -0.17031494 +/- 0.005242 Kinetic energy : 0.00467839 +/- 0.004821 Sum of energies : -0.16563654 *************************************************************** t = 206.7068, step = 5 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 1.000000 DF + D: 0.000000 Degree of freedom : D-D Position : 1.464010 +/- 0.147468 Momentum : -1.454061 +/- 3.802245 Uncertainty product : 0.560708 Degree of freedom : D-F Position : 4.850420 +/- 0.336723 Momentum : -3.446333 +/- 1.666409 Uncertainty product : 0.561118 Potential energy : -0.17028908 +/- 0.005390 Kinetic energy : 0.00465254 +/- 0.005016 Sum of energies : -0.16563655 *************************************************************** t = 248.0482, step = 6 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 1.000000 DF + D: 0.000000 Degree of freedom : D-D Position : 1.465188 +/- 0.147589 Momentum : -1.885165 +/- 3.812423 Uncertainty product : 0.562673 Degree of freedom : D-F Position : 4.826344 +/- 0.337666 Momentum : -3.435672 +/- 1.665920 Uncertainty product : 0.562525 Potential energy : -0.17028590 +/- 0.005496 Kinetic energy : 0.00464936 +/- 0.005178 Sum of energies : -0.16563655 *************************************************************** t = 289.3895, step = 7 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999999 DF + D: 0.000001 Degree of freedom : D-D Position : 1.456887 +/- 0.148632 Momentum : -2.261480 +/- 3.739597 Uncertainty product : 0.555825 Degree of freedom : D-F Position : 4.807083 +/- 0.334963 Momentum : -3.424643 +/- 1.665048 Uncertainty product : 0.557729 Potential energy : -0.17028429 +/- 0.005443 Kinetic energy : 0.00464774 +/- 0.005097 Sum of energies : -0.16563655 *************************************************************** t = 330.7309, step = 8 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999998 DF + D: 0.000002 Degree of freedom : D-D Position : 1.441770 +/- 0.147968 Momentum : -2.463543 +/- 3.664521 Uncertainty product : 0.542231 Degree of freedom : D-F Position : 4.791306 +/- 0.329643 Momentum : -3.412933 +/- 1.663797 Uncertainty product : 0.548459 Potential energy : -0.17035347 +/- 0.005359 Kinetic energy : 0.00471693 +/- 0.005079 Sum of energies : -0.16563655 *************************************************************** t = 372.0722, step = 9 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999996 DF + D: 0.000004 Degree of freedom : D-D Position : 1.424509 +/- 0.143704 Momentum : -2.437155 +/- 3.674518 Uncertainty product : 0.528044 Degree of freedom : D-F Position : 4.776685 +/- 0.323776 Momentum : -3.400365 +/- 1.662257 Uncertainty product : 0.538199 Potential energy : -0.17055290 +/- 0.005321 Kinetic energy : 0.00491634 +/- 0.005479 Sum of energies : -0.16563655 *************************************************************** t = 413.4136, step = 10 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999995 DF + D: 0.000005 Degree of freedom : D-D Position : 1.410170 +/- 0.138541 Momentum : -2.198174 +/- 3.725972 Uncertainty product : 0.516198 Degree of freedom : D-F Position : 4.760691 +/- 0.320651 Momentum : -3.386957 +/- 1.660564 Uncertainty product : 0.532462 Potential energy : -0.17074902 +/- 0.005153 Kinetic energy : 0.00511246 +/- 0.005849 Sum of energies : -0.16563656 *************************************************************** t = 454.7550, step = 11 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999994 DF + D: 0.000006 Degree of freedom : D-D Position : 1.402934 +/- 0.137435 Momentum : -1.805056 +/- 3.686947 Uncertainty product : 0.506716 Degree of freedom : D-F Position : 4.741240 +/- 0.323403 Momentum : -3.372892 +/- 1.658848 Uncertainty product : 0.536476 Potential energy : -0.17069010 +/- 0.005134 Kinetic energy : 0.00505353 +/- 0.005598 Sum of energies : -0.16563656 *************************************************************** t = 496.0963, step = 12 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999993 DF + D: 0.000007 Degree of freedom : D-D Position : 1.405253 +/- 0.139865 Momentum : -1.357211 +/- 3.614618 Uncertainty product : 0.505557 Degree of freedom : D-F Position : 4.717108 +/- 0.332610 Momentum : -3.358453 +/- 1.657232 Uncertainty product : 0.551212 Potential energy : -0.17052667 +/- 0.005538 Kinetic energy : 0.00489012 +/- 0.005386 Sum of energies : -0.16563655 *************************************************************** t = 537.4377, step = 13 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999992 DF + D: 0.000008 Degree of freedom : D-D Position : 1.416700 +/- 0.141898 Momentum : -1.007200 +/- 3.677496 Uncertainty product : 0.521829 Degree of freedom : D-F Position : 4.688512 +/- 0.345880 Momentum : -3.343968 +/- 1.655850 Uncertainty product : 0.572725 Potential energy : -0.17058285 +/- 0.005270 Kinetic energy : 0.00494628 +/- 0.005581 Sum of energies : -0.16563657 *************************************************************** t = 578.7790, step = 14 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999992 DF + D: 0.000008 Degree of freedom : D-D Position : 1.433516 +/- 0.144201 Momentum : -0.877499 +/- 3.737176 Uncertainty product : 0.538905 Degree of freedom : D-F Position : 4.657329 +/- 0.359743 Momentum : -3.329755 +/- 1.654830 Uncertainty product : 0.595313 Potential energy : -0.17053991 +/- 0.005043 Kinetic energy : 0.00490333 +/- 0.005577 Sum of energies : -0.16563658 *************************************************************** t = 620.1204, step = 15 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999992 DF + D: 0.000008 Degree of freedom : D-D Position : 1.450403 +/- 0.146818 Momentum : -0.982562 +/- 3.723112 Uncertainty product : 0.546619 Degree of freedom : D-F Position : 4.626206 +/- 0.371026 Momentum : -3.316035 +/- 1.654181 Uncertainty product : 0.613745 Potential energy : -0.17027939 +/- 0.005413 Kinetic energy : 0.00464282 +/- 0.005195 Sum of energies : -0.16563657 *************************************************************** t = 661.4618, step = 16 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999991 DF + D: 0.000009 Degree of freedom : D-D Position : 1.462465 +/- 0.147232 Momentum : -1.283943 +/- 3.781004 Uncertainty product : 0.556684 Degree of freedom : D-F Position : 4.597587 +/- 0.377882 Momentum : -3.302806 +/- 1.653684 Uncertainty product : 0.624897 Potential energy : -0.17019517 +/- 0.005124 Kinetic energy : 0.00455859 +/- 0.004817 Sum of energies : -0.16563658 *************************************************************** t = 702.8031, step = 17 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999991 DF + D: 0.000009 Degree of freedom : D-D Position : 1.466072 +/- 0.147091 Momentum : -1.701240 +/- 3.819260 Uncertainty product : 0.561778 Degree of freedom : D-F Position : 4.573286 +/- 0.380433 Momentum : -3.289749 +/- 1.652901 Uncertainty product : 0.628818 Potential energy : -0.17021221 +/- 0.005330 Kinetic energy : 0.00457562 +/- 0.005188 Sum of energies : -0.16563659 *************************************************************** t = 744.1445, step = 18 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999991 DF + D: 0.000009 Degree of freedom : D-D Position : 1.460062 +/- 0.148345 Momentum : -2.100316 +/- 3.759572 Uncertainty product : 0.557713 Degree of freedom : D-F Position : 4.553883 +/- 0.379891 Momentum : -3.276268 +/- 1.651361 Uncertainty product : 0.627338 Potential energy : -0.17020396 +/- 0.005435 Kinetic energy : 0.00456736 +/- 0.005225 Sum of energies : -0.16563660 *************************************************************** t = 785.4858, step = 19 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999991 DF + D: 0.000009 Degree of freedom : D-D Position : 1.446381 +/- 0.149029 Momentum : -2.350139 +/- 3.667898 Uncertainty product : 0.546622 Degree of freedom : D-F Position : 4.538411 +/- 0.377799 Momentum : -3.261706 +/- 1.648780 Uncertainty product : 0.622907 Potential energy : -0.17022760 +/- 0.005398 Kinetic energy : 0.00459100 +/- 0.005112 Sum of energies : -0.16563660 *************************************************************** t = 826.8272, step = 20 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999989 DF + D: 0.000011 Degree of freedom : D-D Position : 1.429345 +/- 0.146316 Momentum : -2.376768 +/- 3.640120 Uncertainty product : 0.532607 Degree of freedom : D-F Position : 4.524720 +/- 0.376163 Momentum : -3.245637 +/- 1.645207 Uncertainty product : 0.618865 Potential energy : -0.17035488 +/- 0.005357 Kinetic energy : 0.00471828 +/- 0.005222 Sum of energies : -0.16563660 *************************************************************** t = 868.1686, step = 21 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999984 DF + D: 0.000016 Degree of freedom : D-D Position : 1.414089 +/- 0.140787 Momentum : -2.181348 +/- 3.693478 Uncertainty product : 0.519994 Degree of freedom : D-F Position : 4.510255 +/- 0.377550 Momentum : -3.228053 +/- 1.641024 Uncertainty product : 0.619568 Potential energy : -0.17056012 +/- 0.005288 Kinetic energy : 0.00492351 +/- 0.005590 Sum of energies : -0.16563661 *************************************************************** t = 909.5099, step = 22 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999977 DF + D: 0.000023 Degree of freedom : D-D Position : 1.405010 +/- 0.137152 Momentum : -1.823088 +/- 3.730609 Uncertainty product : 0.511660 Degree of freedom : D-F Position : 4.492825 +/- 0.384248 Momentum : -3.209354 +/- 1.636807 Uncertainty product : 0.628940 Potential energy : -0.17066340 +/- 0.005182 Kinetic energy : 0.00502678 +/- 0.005782 Sum of energies : -0.16563662 *************************************************************** t = 950.8513, step = 23 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999967 DF + D: 0.000033 Degree of freedom : D-D Position : 1.404803 +/- 0.138955 Momentum : -1.391678 +/- 3.670385 Uncertainty product : 0.510019 Degree of freedom : D-F Position : 4.471089 +/- 0.396621 Momentum : -3.190201 +/- 1.633162 Uncertainty product : 0.647746 Potential energy : -0.17053013 +/- 0.005241 Kinetic energy : 0.00489352 +/- 0.005506 Sum of energies : -0.16563661 *************************************************************** t = 992.1926, step = 24 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999958 DF + D: 0.000042 Degree of freedom : D-D Position : 1.413852 +/- 0.143133 Momentum : -1.004387 +/- 3.612917 Uncertainty product : 0.517126 Degree of freedom : D-F Position : 4.444855 +/- 0.412347 Momentum : -3.171365 +/- 1.630662 Uncertainty product : 0.672399 Potential energy : -0.17036697 +/- 0.005475 Kinetic energy : 0.00473036 +/- 0.005328 Sum of energies : -0.16563661 *************************************************************** t = 1033.5340, step = 25 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999951 DF + D: 0.000049 Degree of freedom : D-D Position : 1.429647 +/- 0.145338 Momentum : -0.794723 +/- 3.685366 Uncertainty product : 0.535622 Degree of freedom : D-F Position : 4.415373 +/- 0.427864 Momentum : -3.153596 +/- 1.629885 Uncertainty product : 0.697368 Potential energy : -0.17038401 +/- 0.005286 Kinetic energy : 0.00474740 +/- 0.005494 Sum of energies : -0.16563661 *************************************************************** t = 1074.8754, step = 26 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999945 DF + D: 0.000055 Degree of freedom : D-D Position : 1.447180 +/- 0.146416 Momentum : -0.835600 +/- 3.759581 Uncertainty product : 0.550461 Degree of freedom : D-F Position : 4.385139 +/- 0.440406 Momentum : -3.137452 +/- 1.631330 Uncertainty product : 0.718447 Potential energy : -0.17031917 +/- 0.005049 Kinetic energy : 0.00468256 +/- 0.005369 Sum of energies : -0.16563661 *************************************************************** t = 1116.2167, step = 27 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999941 DF + D: 0.000059 Degree of freedom : D-D Position : 1.461055 +/- 0.147611 Momentum : -1.092044 +/- 3.757050 Uncertainty product : 0.554581 Degree of freedom : D-F Position : 4.356837 +/- 0.448672 Momentum : -3.123064 +/- 1.635094 Uncertainty product : 0.733621 Potential energy : -0.17010119 +/- 0.005344 Kinetic energy : 0.00446459 +/- 0.005059 Sum of energies : -0.16563660 *************************************************************** t = 1157.5581, step = 28 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999934 DF + D: 0.000066 Degree of freedom : D-D Position : 1.467338 +/- 0.147931 Momentum : -1.480880 +/- 3.787993 Uncertainty product : 0.560362 Degree of freedom : D-F Position : 4.332425 +/- 0.452803 Momentum : -3.109930 +/- 1.640669 Uncertainty product : 0.742901 Potential energy : -0.17006824 +/- 0.005159 Kinetic energy : 0.00443163 +/- 0.004935 Sum of energies : -0.16563660 *************************************************************** t = 1198.8994, step = 29 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999917 DF + D: 0.000083 Degree of freedom : D-D Position : 1.464203 +/- 0.148829 Momentum : -1.893618 +/- 3.770134 Uncertainty product : 0.561106 Degree of freedom : D-F Position : 4.312810 +/- 0.454244 Momentum : -3.096916 +/- 1.647160 Uncertainty product : 0.748213 Potential energy : -0.17010370 +/- 0.005262 Kinetic energy : 0.00446709 +/- 0.005204 Sum of energies : -0.16563661 *************************************************************** t = 1240.2408, step = 30 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999878 DF + D: 0.000122 Degree of freedom : D-D Position : 1.452638 +/- 0.150268 Momentum : -2.194178 +/- 3.671567 Uncertainty product : 0.551719 Degree of freedom : D-F Position : 4.297503 +/- 0.454833 Momentum : -3.082570 +/- 1.653648 Uncertainty product : 0.752134 Potential energy : -0.17009090 +/- 0.005492 Kinetic energy : 0.00445429 +/- 0.005282 Sum of energies : -0.16563661 *************************************************************** t = 1281.5822, step = 31 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999809 DF + D: 0.000191 Degree of freedom : D-D Position : 1.436345 +/- 0.149003 Momentum : -2.288571 +/- 3.626978 Uncertainty product : 0.540429 Degree of freedom : D-F Position : 4.284666 +/- 0.456333 Momentum : -3.065657 +/- 1.659311 Uncertainty product : 0.757198 Potential energy : -0.17018372 +/- 0.005281 Kinetic energy : 0.00454709 +/- 0.005186 Sum of energies : -0.16563663 *************************************************************** t = 1322.9235, step = 32 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999721 DF + D: 0.000279 Degree of freedom : D-D Position : 1.420290 +/- 0.144299 Momentum : -2.156966 +/- 3.667567 Uncertainty product : 0.529227 Degree of freedom : D-F Position : 4.271836 +/- 0.460622 Momentum : -3.045601 +/- 1.663456 Uncertainty product : 0.766225 Potential energy : -0.17036582 +/- 0.005298 Kinetic energy : 0.00472919 +/- 0.005468 Sum of energies : -0.16563664 *************************************************************** t = 1364.2649, step = 33 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999633 DF + D: 0.000367 Degree of freedom : D-D Position : 1.409140 +/- 0.139566 Momentum : -1.843090 +/- 3.738371 Uncertainty product : 0.521749 Degree of freedom : D-F Position : 4.256700 +/- 0.469278 Momentum : -3.022665 +/- 1.666105 Uncertainty product : 0.781867 Potential energy : -0.17053740 +/- 0.005189 Kinetic energy : 0.00490074 +/- 0.005734 Sum of energies : -0.16563666 *************************************************************** t = 1405.6062, step = 34 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999548 DF + D: 0.000452 Degree of freedom : D-D Position : 1.406083 +/- 0.139712 Momentum : -1.430077 +/- 3.734336 Uncertainty product : 0.521732 Degree of freedom : D-F Position : 4.237682 +/- 0.482607 Momentum : -2.997923 +/- 1.668654 Uncertainty product : 0.805304 Potential energy : -0.17052523 +/- 0.005204 Kinetic energy : 0.00488855 +/- 0.005774 Sum of energies : -0.16563667 *************************************************************** t = 1446.9476, step = 35 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999466 DF + D: 0.000534 Degree of freedom : D-D Position : 1.412229 +/- 0.144872 Momentum : -1.019406 +/- 3.643604 Uncertainty product : 0.527856 Degree of freedom : D-F Position : 4.214232 +/- 0.498945 Momentum : -2.973173 +/- 1.673692 Uncertainty product : 0.835080 Potential energy : -0.17032361 +/- 0.005338 Kinetic energy : 0.00468694 +/- 0.005459 Sum of energies : -0.16563668 *************************************************************** t = 1488.2890, step = 36 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999404 DF + D: 0.000596 Degree of freedom : D-D Position : 1.426242 +/- 0.149662 Momentum : -0.727974 +/- 3.601115 Uncertainty product : 0.538951 Degree of freedom : D-F Position : 4.187011 +/- 0.515271 Momentum : -2.950714 +/- 1.683849 Uncertainty product : 0.867638 Potential energy : -0.17017780 +/- 0.005471 Kinetic energy : 0.00454112 +/- 0.005325 Sum of energies : -0.16563668 *************************************************************** t = 1529.6303, step = 37 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999328 DF + D: 0.000672 Degree of freedom : D-D Position : 1.444213 +/- 0.150724 Momentum : -0.660699 +/- 3.689298 Uncertainty product : 0.556065 Degree of freedom : D-F Position : 4.157950 +/- 0.528920 Momentum : -2.932851 +/- 1.701361 Uncertainty product : 0.899883 Potential energy : -0.17020620 +/- 0.005276 Kinetic energy : 0.00456950 +/- 0.005479 Sum of energies : -0.16563670 *************************************************************** t = 1570.9717, step = 38 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999240 DF + D: 0.000760 Degree of freedom : D-D Position : 1.460667 +/- 0.150526 Momentum : -0.842335 +/- 3.767080 Uncertainty product : 0.567044 Degree of freedom : D-F Position : 4.129749 +/- 0.538845 Momentum : -2.921161 +/- 1.728361 Uncertainty product : 0.931318 Potential energy : -0.17016830 +/- 0.005063 Kinetic energy : 0.00453159 +/- 0.005376 Sum of energies : -0.16563671 *************************************************************** t = 1612.3130, step = 39 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.999061 DF + D: 0.000939 Degree of freedom : D-D Position : 1.470792 +/- 0.151881 Momentum : -1.195741 +/- 3.749439 Uncertainty product : 0.569468 Degree of freedom : D-F Position : 4.104770 +/- 0.545513 Momentum : -2.915692 +/- 1.767096 Uncertainty product : 0.963974 Potential energy : -0.17000954 +/- 0.005254 Kinetic energy : 0.00437283 +/- 0.005148 Sum of energies : -0.16563671 *************************************************************** t = 1653.6544, step = 40 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.998686 DF + D: 0.001314 Degree of freedom : D-D Position : 1.472066 +/- 0.154406 Momentum : -1.606070 +/- 3.725476 Uncertainty product : 0.575237 Degree of freedom : D-F Position : 4.084239 +/- 0.550313 Momentum : -2.914461 +/- 1.820122 Uncertainty product : 1.001636 Potential energy : -0.16999535 +/- 0.005282 Kinetic energy : 0.00435863 +/- 0.005258 Sum of energies : -0.16563672 *************************************************************** t = 1694.9958, step = 41 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.998025 DF + D: 0.001975 Degree of freedom : D-D Position : 1.464529 +/- 0.157940 Momentum : -1.957264 +/- 3.676044 Uncertainty product : 0.580594 Degree of freedom : D-F Position : 4.068117 +/- 0.555064 Momentum : -2.913473 +/- 1.887183 Uncertainty product : 1.047507 Potential energy : -0.17006251 +/- 0.005358 Kinetic energy : 0.00442578 +/- 0.005514 Sum of energies : -0.16563674 *************************************************************** t = 1736.3371, step = 42 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.997071 DF + D: 0.002929 Degree of freedom : D-D Position : 1.450794 +/- 0.161207 Momentum : -2.137743 +/- 3.597977 Uncertainty product : 0.580018 Degree of freedom : D-F Position : 4.055116 +/- 0.561268 Momentum : -2.907272 +/- 1.963786 Uncertainty product : 1.102209 Potential energy : -0.17009834 +/- 0.005707 Kinetic energy : 0.00446160 +/- 0.005669 Sum of energies : -0.16563674 *************************************************************** t = 1777.6785, step = 43 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.996020 DF + D: 0.003980 Degree of freedom : D-D Position : 1.435350 +/- 0.161543 Momentum : -2.096882 +/- 3.632406 Uncertainty product : 0.586790 Degree of freedom : D-F Position : 4.043045 +/- 0.569835 Momentum : -2.890388 +/- 2.044739 Uncertainty product : 1.165164 Potential energy : -0.17028351 +/- 0.005540 Kinetic energy : 0.00464676 +/- 0.005785 Sum of energies : -0.16563675 *************************************************************** t = 1819.0198, step = 44 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.995063 DF + D: 0.004937 Degree of freedom : D-D Position : 1.422852 +/- 0.160237 Momentum : -1.860896 +/- 3.741042 Uncertainty product : 0.599452 Degree of freedom : D-F Position : 4.029663 +/- 0.581311 Momentum : -2.859505 +/- 2.126568 Uncertainty product : 1.236197 Potential energy : -0.17053220 +/- 0.005468 Kinetic energy : 0.00489543 +/- 0.006165 Sum of energies : -0.16563676 *************************************************************** t = 1860.3612, step = 45 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.994331 DF + D: 0.005669 Degree of freedom : D-D Position : 1.416873 +/- 0.161343 Momentum : -1.492871 +/- 3.795378 Uncertainty product : 0.612356 Degree of freedom : D-F Position : 4.013279 +/- 0.595513 Momentum : -2.815649 +/- 2.210091 Uncertainty product : 1.316139 Potential energy : -0.17063536 +/- 0.005529 Kinetic energy : 0.00499859 +/- 0.006366 Sum of energies : -0.16563677 *************************************************************** t = 1901.7026, step = 46 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.993712 DF + D: 0.006288 Degree of freedom : D-D Position : 1.419354 +/- 0.166384 Momentum : -1.077404 +/- 3.741905 Uncertainty product : 0.622593 Degree of freedom : D-F Position : 3.992992 +/- 0.611204 Momentum : -2.765038 +/- 2.292895 Uncertainty product : 1.401426 Potential energy : -0.17052904 +/- 0.005637 Kinetic energy : 0.00489226 +/- 0.006259 Sum of energies : -0.16563678 *************************************************************** t = 1943.0439, step = 47 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.993019 DF + D: 0.006981 Degree of freedom : D-D Position : 1.430236 +/- 0.172310 Momentum : -0.714694 +/- 3.630849 Uncertainty product : 0.625633 Degree of freedom : D-F Position : 3.968846 +/- 0.626409 Momentum : -2.717317 +/- 2.367263 Uncertainty product : 1.482876 Potential energy : -0.17032578 +/- 0.005851 Kinetic energy : 0.00468900 +/- 0.006048 Sum of energies : -0.16563678 *************************************************************** t = 1984.3853, step = 48 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.992404 DF + D: 0.007596 Degree of freedom : D-D Position : 1.447206 +/- 0.174783 Momentum : -0.511663 +/- 3.602137 Uncertainty product : 0.629593 Degree of freedom : D-F Position : 3.941944 +/- 0.639367 Momentum : -2.682026 +/- 2.426641 Uncertainty product : 1.551513 Potential energy : -0.17025834 +/- 0.005912 Kinetic energy : 0.00462156 +/- 0.006021 Sum of energies : -0.16563679 *************************************************************** t = 2025.7266, step = 49 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.991784 DF + D: 0.008216 Degree of freedom : D-D Position : 1.465885 +/- 0.173660 Momentum : -0.543085 +/- 3.687728 Uncertainty product : 0.640412 Degree of freedom : D-F Position : 3.914367 +/- 0.649570 Momentum : -2.665031 +/- 2.474613 Uncertainty product : 1.607435 Potential energy : -0.17034794 +/- 0.005728 Kinetic energy : 0.00471113 +/- 0.006166 Sum of energies : -0.16563680 *************************************************************** t = 2067.0680, step = 50 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.990749 DF + D: 0.009251 Degree of freedom : D-D Position : 1.481157 +/- 0.173686 Momentum : -0.795595 +/- 3.746083 Uncertainty product : 0.650641 Degree of freedom : D-F Position : 3.888546 +/- 0.657975 Momentum : -2.666625 +/- 2.528721 Uncertainty product : 1.663836 Potential energy : -0.17037227 +/- 0.005623 Kinetic energy : 0.00473546 +/- 0.006169 Sum of energies : -0.16563681 *************************************************************** t = 2108.4094, step = 51 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.989224 DF + D: 0.010776 Degree of freedom : D-D Position : 1.489261 +/- 0.178789 Momentum : -1.167107 +/- 3.708119 Uncertainty product : 0.662971 Degree of freedom : D-F Position : 3.866248 +/- 0.666218 Momentum : -2.681204 +/- 2.608020 Uncertainty product : 1.737510 Potential energy : -0.17029718 +/- 0.005871 Kinetic energy : 0.00466036 +/- 0.006151 Sum of energies : -0.16563681 *************************************************************** t = 2149.7507, step = 52 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.986772 DF + D: 0.013228 Degree of freedom : D-D Position : 1.489035 +/- 0.188509 Momentum : -1.532177 +/- 3.657357 Uncertainty product : 0.689446 Degree of freedom : D-F Position : 3.848001 +/- 0.675756 Momentum : -2.697726 +/- 2.725114 Uncertainty product : 1.841513 Potential energy : -0.17032838 +/- 0.006172 Kinetic energy : 0.00469155 +/- 0.006434 Sum of energies : -0.16563683 *************************************************************** t = 2191.0921, step = 53 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.983312 DF + D: 0.016688 Degree of freedom : D-D Position : 1.481801 +/- 0.200846 Momentum : -1.785205 +/- 3.629666 Uncertainty product : 0.729003 Degree of freedom : D-F Position : 3.833180 +/- 0.687428 Momentum : -2.701753 +/- 2.887142 Uncertainty product : 1.984702 Potential energy : -0.17047261 +/- 0.006459 Kinetic energy : 0.00483576 +/- 0.006849 Sum of energies : -0.16563685 *************************************************************** t = 2232.4334, step = 54 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.979402 DF + D: 0.020598 Degree of freedom : D-D Position : 1.470788 +/- 0.213566 Momentum : -1.850912 +/- 3.637370 Uncertainty product : 0.776820 Degree of freedom : D-F Position : 3.820304 +/- 0.701193 Momentum : -2.679162 +/- 3.086292 Uncertainty product : 2.164087 Potential energy : -0.17065097 +/- 0.006826 Kinetic energy : 0.00501411 +/- 0.007208 Sum of energies : -0.16563686 *************************************************************** t = 2273.7748, step = 55 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.975483 DF + D: 0.024517 Degree of freedom : D-D Position : 1.460163 +/- 0.224727 Momentum : -1.714079 +/- 3.742915 Uncertainty product : 0.841133 Degree of freedom : D-F Position : 3.807509 +/- 0.716285 Momentum : -2.620396 +/- 3.304333 Uncertainty product : 2.366844 Potential energy : -0.17093870 +/- 0.006901 Kinetic energy : 0.00530182 +/- 0.007532 Sum of energies : -0.16563688 *************************************************************** t = 2315.1162, step = 56 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.972119 DF + D: 0.027881 Degree of freedom : D-D Position : 1.453637 +/- 0.234698 Momentum : -1.419898 +/- 3.870793 Uncertainty product : 0.908468 Degree of freedom : D-F Position : 3.793192 +/- 0.731643 Momentum : -2.525394 +/- 3.525894 Uncertainty product : 2.579697 Potential energy : -0.17122228 +/- 0.006920 Kinetic energy : 0.00558537 +/- 0.007894 Sum of energies : -0.16563691 *************************************************************** t = 2356.4575, step = 57 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.969592 DF + D: 0.030408 Degree of freedom : D-D Position : 1.453675 +/- 0.244539 Momentum : -1.034467 +/- 3.893263 Uncertainty product : 0.952053 Degree of freedom : D-F Position : 3.776333 +/- 0.746006 Momentum : -2.406372 +/- 3.732631 Uncertainty product : 2.784566 Potential energy : -0.17129202 +/- 0.007166 Kinetic energy : 0.00565509 +/- 0.008136 Sum of energies : -0.16563693 *************************************************************** t = 2397.7989, step = 58 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.967694 DF + D: 0.032306 Degree of freedom : D-D Position : 1.461325 +/- 0.253237 Momentum : -0.636232 +/- 3.803814 Uncertainty product : 0.963265 Degree of freedom : D-F Position : 3.756503 +/- 0.758059 Momentum : -2.284597 +/- 3.900225 Uncertainty product : 2.956599 Potential energy : -0.17116738 +/- 0.007369 Kinetic energy : 0.00553043 +/- 0.008077 Sum of energies : -0.16563695 *************************************************************** t = 2439.1402, step = 59 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.965699 DF + D: 0.034301 Degree of freedom : D-D Position : 1.475935 +/- 0.258430 Momentum : -0.319441 +/- 3.691065 Uncertainty product : 0.953882 Degree of freedom : D-F Position : 3.733968 +/- 0.766972 Momentum : -2.182693 +/- 4.011810 Uncertainty product : 3.076948 Potential energy : -0.17101998 +/- 0.007594 Kinetic energy : 0.00538301 +/- 0.007969 Sum of energies : -0.16563697 *************************************************************** t = 2480.4816, step = 60 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.963709 DF + D: 0.036291 Degree of freedom : D-D Position : 1.494909 +/- 0.259142 Momentum : -0.177827 +/- 3.683286 Uncertainty product : 0.954496 Degree of freedom : D-F Position : 3.709829 +/- 0.772972 Momentum : -2.117287 +/- 4.068987 Uncertainty product : 3.145211 Potential energy : -0.17104400 +/- 0.007550 Kinetic energy : 0.00540699 +/- 0.007926 Sum of energies : -0.16563701 *************************************************************** t = 2521.8229, step = 61 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.961938 DF + D: 0.038062 Degree of freedom : D-D Position : 1.514067 +/- 0.258399 Momentum : -0.260148 +/- 3.768530 Uncertainty product : 0.973786 Degree of freedom : D-F Position : 3.685899 +/- 0.777583 Momentum : -2.094313 +/- 4.090604 Uncertainty product : 3.180782 Potential energy : -0.17118153 +/- 0.007405 Kinetic energy : 0.00554447 +/- 0.007994 Sum of energies : -0.16563706 *************************************************************** t = 2563.1643, step = 62 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.959311 DF + D: 0.040689 Degree of freedom : D-D Position : 1.529103 +/- 0.261937 Momentum : -0.525672 +/- 3.818388 Uncertainty product : 1.000178 Degree of freedom : D-F Position : 3.664056 +/- 0.783049 Momentum : -2.107915 +/- 4.109597 Uncertainty product : 3.218018 Potential energy : -0.17124090 +/- 0.007408 Kinetic energy : 0.00560379 +/- 0.008013 Sum of energies : -0.16563711 *************************************************************** t = 2604.5057, step = 63 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.955272 DF + D: 0.044728 Degree of freedom : D-D Position : 1.537406 +/- 0.273385 Momentum : -0.861928 +/- 3.789388 Uncertainty product : 1.035963 Degree of freedom : D-F Position : 3.645405 +/- 0.791231 Momentum : -2.141998 +/- 4.157071 Uncertainty product : 3.289204 Potential energy : -0.17122453 +/- 0.007724 Kinetic energy : 0.00558738 +/- 0.008140 Sum of energies : -0.16563716 *************************************************************** t = 2645.8470, step = 64 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.950026 DF + D: 0.049974 Degree of freedom : D-D Position : 1.538891 +/- 0.292002 Momentum : -1.147777 +/- 3.756583 Uncertainty product : 1.096929 Degree of freedom : D-F Position : 3.629925 +/- 0.802882 Momentum : -2.173320 +/- 4.256560 Uncertainty product : 3.417517 Potential energy : -0.17130496 +/- 0.008131 Kinetic energy : 0.00566775 +/- 0.008487 Sum of energies : -0.16563721 *************************************************************** t = 2687.1884, step = 65 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.943470 DF + D: 0.056530 Degree of freedom : D-D Position : 1.535579 +/- 0.314935 Momentum : -1.296081 +/- 3.773396 Uncertainty product : 1.188373 Degree of freedom : D-F Position : 3.616710 +/- 0.817607 Momentum : -2.177159 +/- 4.423817 Uncertainty product : 3.616944 Potential energy : -0.17153310 +/- 0.008534 Kinetic energy : 0.00589584 +/- 0.008965 Sum of energies : -0.16563727 *************************************************************** t = 2728.5297, step = 66 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.936464 DF + D: 0.063536 Degree of freedom : D-D Position : 1.530702 +/- 0.339286 Momentum : -1.264820 +/- 3.851245 Uncertainty product : 1.306673 Degree of freedom : D-F Position : 3.604404 +/- 0.834124 Momentum : -2.133662 +/- 4.652068 Uncertainty product : 3.880402 Potential energy : -0.17186558 +/- 0.008887 Kinetic energy : 0.00622823 +/- 0.009448 Sum of energies : -0.16563735 *************************************************************** t = 2769.8711, step = 67 E = -0.165637, N = 1.0000 *************************************************************** D_2 + F: 0.929831 DF + D: 0.070169 Degree of freedom : D-D Position : 1.527678 +/- 0.362934 Momentum : -1.064710 +/- 3.979298 Uncertainty product : 1.444224 Degree of freedom : D-F Position : 3.591659 +/- 0.850701 Momentum : -2.033254 +/- 4.916775 Uncertainty product : 4.182705 Potential energy : -0.17226822 +/- 0.009113 Kinetic energy : 0.00663076 +/- 0.009947 Sum of energies : -0.16563746 *************************************************************** t = 2811.2125, step = 68 E = -0.165638, N = 1.0000 *************************************************************** D_2 + F: 0.923935 DF + D: 0.076065 Degree of freedom : D-D Position : 1.529163 +/- 0.384842 Momentum : -0.745225 +/- 4.064096 Uncertainty product : 1.564034 Degree of freedom : D-F Position : 3.577526 +/- 0.865605 Momentum : -1.881185 +/- 5.188226 Uncertainty product : 4.490953 Potential energy : -0.17257245 +/- 0.009322 Kinetic energy : 0.00693483 +/- 0.010373 Sum of energies : -0.16563761 *************************************************************** t = 2852.5538, step = 69 E = -0.165638, N = 0.9999 *************************************************************** D_2 + F: 0.919398 DF + D: 0.080602 Degree of freedom : D-D Position : 1.536684 +/- 0.403918 Momentum : -0.367791 +/- 4.026905 Uncertainty product : 1.626541 Degree of freedom : D-F Position : 3.561537 +/- 0.877288 Momentum : -1.696500 +/- 5.426472 Uncertainty product : 4.760579 Potential energy : -0.17261828 +/- 0.009681 Kinetic energy : 0.00698047 +/- 0.010621 Sum of energies : -0.16563782 *************************************************************** t = 2893.8952, step = 70 E = -0.165638, N = 0.9999 *************************************************************** D_2 + F: 0.916026 DF + D: 0.083974 Degree of freedom : D-D Position : 1.550512 +/- 0.418302 Momentum : -0.009157 +/- 3.920844 Uncertainty product : 1.640098 Degree of freedom : D-F Position : 3.543689 +/- 0.884635 Momentum : -1.506322 +/- 5.604419 Uncertainty product : 4.957866 Potential energy : -0.17252669 +/- 0.009947 Kinetic energy : 0.00688866 +/- 0.010671 Sum of energies : -0.16563804 *************************************************************** t = 2935.2365, step = 71 E = -0.165638, N = 0.9999 *************************************************************** D_2 + F: 0.912830 DF + D: 0.087170 Degree of freedom : D-D Position : 1.569311 +/- 0.426908 Momentum : 0.238334 +/- 3.853453 Uncertainty product : 1.645070 Degree of freedom : D-F Position : 3.524587 +/- 0.887555 Momentum : -1.339948 +/- 5.711885 Uncertainty product : 5.069612 Potential energy : -0.17248923 +/- 0.010043 Kinetic energy : 0.00685098 +/- 0.010650 Sum of energies : -0.16563826 *************************************************************** t = 2976.5779, step = 72 E = -0.165638, N = 0.9999 *************************************************************** D_2 + F: 0.909486 DF + D: 0.090514 Degree of freedom : D-D Position : 1.590086 +/- 0.431192 Momentum : 0.300438 +/- 3.890652 Uncertainty product : 1.677617 Degree of freedom : D-F Position : 3.505484 +/- 0.887349 Momentum : -1.220045 +/- 5.746805 Uncertainty product : 5.099421 Potential energy : -0.17256648 +/- 0.009968 Kinetic energy : 0.00692808 +/- 0.010597 Sum of energies : -0.16563840 *************************************************************** t = 3017.9193, step = 73 E = -0.165639, N = 0.9999 *************************************************************** D_2 + F: 0.906623 DF + D: 0.093377 Degree of freedom : D-D Position : 1.608949 +/- 0.435204 Momentum : 0.164459 +/- 3.977675 Uncertainty product : 1.731099 Degree of freedom : D-F Position : 3.487961 +/- 0.886402 Momentum : -1.157771 +/- 5.736541 Uncertainty product : 5.084884 Potential energy : -0.17265994 +/- 0.009816 Kinetic energy : 0.00702140 +/- 0.010504 Sum of energies : -0.16563854 *************************************************************** t = 3059.2606, step = 74 E = -0.165639, N = 0.9999 *************************************************************** D_2 + F: 0.903454 DF + D: 0.096546 Degree of freedom : D-D Position : 1.622717 +/- 0.443694 Momentum : -0.100174 +/- 4.009424 Uncertainty product : 1.778958 Degree of freedom : D-F Position : 3.473208 +/- 0.887347 Momentum : -1.152998 +/- 5.721124 Uncertainty product : 5.076622 Potential energy : -0.17265108 +/- 0.009916 Kinetic energy : 0.00701239 +/- 0.010495 Sum of energies : -0.16563869 *************************************************************** t = 3100.6020, step = 75 E = -0.165639, N = 0.9999 *************************************************************** D_2 + F: 0.898676 DF + D: 0.101324 Degree of freedom : D-D Position : 1.630330 +/- 0.459287 Momentum : -0.379299 +/- 3.990410 Uncertainty product : 1.832744 Degree of freedom : D-F Position : 3.461399 +/- 0.892036 Momentum : -1.192114 +/- 5.723285 Uncertainty product : 5.105374 Potential energy : -0.17262035 +/- 0.010193 Kinetic energy : 0.00698158 +/- 0.010598 Sum of energies : -0.16563877 *************************************************************** t = 3141.9433, step = 76 E = -0.165639, N = 0.9998 *************************************************************** D_2 + F: 0.892794 DF + D: 0.107206 Degree of freedom : D-D Position : 1.632918 +/- 0.481370 Momentum : -0.574499 +/- 3.999264 Uncertainty product : 1.925124 Degree of freedom : D-F Position : 3.451748 +/- 0.900986 Momentum : -1.246618 +/- 5.752821 Uncertainty product : 5.183209 Potential energy : -0.17272008 +/- 0.010500 Kinetic energy : 0.00708097 +/- 0.010840 Sum of energies : -0.16563911 *************************************************************** t = 3183.2847, step = 77 E = -0.165640, N = 0.9998 *************************************************************** D_2 + F: 0.886486 DF + D: 0.113514 Degree of freedom : D-D Position : 1.633033 +/- 0.508023 Momentum : -0.631392 +/- 4.073519 Uncertainty product : 2.069443 Degree of freedom : D-F Position : 3.443002 +/- 0.913427 Momentum : -1.281014 +/- 5.833782 Uncertainty product : 5.328736 Potential energy : -0.17299995 +/- 0.010720 Kinetic energy : 0.00736041 +/- 0.011144 Sum of energies : -0.16563953 *************************************************************** t = 3224.6261, step = 78 E = -0.165640, N = 0.9997 *************************************************************** D_2 + F: 0.879975 DF + D: 0.120025 Degree of freedom : D-D Position : 1.633586 +/- 0.536978 Momentum : -0.537217 +/- 4.183190 Uncertainty product : 2.246282 Degree of freedom : D-F Position : 3.433940 +/- 0.927690 Momentum : -1.267139 +/- 5.985440 Uncertainty product : 5.552633 Potential energy : -0.17339646 +/- 0.010952 Kinetic energy : 0.00775652 +/- 0.011552 Sum of energies : -0.16563994 *************************************************************** t = 3265.9674, step = 79 E = -0.165641, N = 0.9995 *************************************************************** D_2 + F: 0.873743 DF + D: 0.126257 Degree of freedom : D-D Position : 1.637017 +/- 0.565599 Momentum : -0.313781 +/- 4.274821 Uncertainty product : 2.417835 Degree of freedom : D-F Position : 3.423707 +/- 0.941776 Momentum : -1.190943 +/- 6.190527 Uncertainty product : 5.830093 Potential energy : -0.17379023 +/- 0.011163 Kinetic energy : 0.00814920 +/- 0.011972 Sum of energies : -0.16564102 *************************************************************** t = 3307.3088, step = 80 E = -0.165643, N = 0.9993 *************************************************************** D_2 + F: 0.867807 DF + D: 0.132193 Degree of freedom : D-D Position : 1.645091 +/- 0.591984 Momentum : -0.003757 +/- 4.276412 Uncertainty product : 2.531567 Degree of freedom : D-F Position : 3.411853 +/- 0.953776 Momentum : -1.054209 +/- 6.417472 Uncertainty product : 6.120834 Potential energy : -0.17401595 +/- 0.011505 Kinetic energy : 0.00837329 +/- 0.012366 Sum of energies : -0.16564266 *************************************************************** t = 3348.6501, step = 81 E = -0.165644, N = 0.9991 *************************************************************** D_2 + F: 0.862563 DF + D: 0.137437 Degree of freedom : D-D Position : 1.658667 +/- 0.614465 Momentum : 0.335661 +/- 4.187184 Uncertainty product : 2.572877 Degree of freedom : D-F Position : 3.398335 +/- 0.962176 Momentum : -0.873721 +/- 6.627797 Uncertainty product : 6.377105 Potential energy : -0.17405939 +/- 0.011886 Kinetic energy : 0.00841516 +/- 0.012640 Sum of energies : -0.16564424 *************************************************************** t = 3389.9915, step = 82 E = -0.165646, N = 0.9988 *************************************************************** D_2 + F: 0.858413 DF + D: 0.141587 Degree of freedom : D-D Position : 1.677273 +/- 0.631617 Momentum : 0.624785 +/- 4.100837 Uncertainty product : 2.590161 Degree of freedom : D-F Position : 3.383607 +/- 0.966177 Momentum : -0.673137 +/- 6.780660 Uncertainty product : 6.551316 Potential energy : -0.17407375 +/- 0.012101 Kinetic energy : 0.00842792 +/- 0.012772 Sum of energies : -0.16564584 *************************************************************** t = 3431.3329, step = 83 E = -0.165647, N = 0.9986 *************************************************************** D_2 + F: 0.854896 DF + D: 0.145104 Degree of freedom : D-D Position : 1.698803 +/- 0.643723 Momentum : 0.780263 +/- 4.090775 Uncertainty product : 2.633325 Degree of freedom : D-F Position : 3.368777 +/- 0.966186 Momentum : -0.478681 +/- 6.869193 Uncertainty product : 6.636919 Potential energy : -0.17415965 +/- 0.012133 Kinetic energy : 0.00851236 +/- 0.012827 Sum of energies : -0.16564729 *************************************************************** t = 3472.6742, step = 84 E = -0.165648, N = 0.9983 *************************************************************** D_2 + F: 0.851598 DF + D: 0.148402 Degree of freedom : D-D Position : 1.719954 +/- 0.653280 Momentum : 0.760849 +/- 4.152132 Uncertainty product : 2.712506 Degree of freedom : D-F Position : 3.355365 +/- 0.963902 Momentum : -0.317435 +/- 6.898411 Uncertainty product : 6.649392 Potential energy : -0.17426952 +/- 0.012089 Kinetic energy : 0.00862129 +/- 0.012832 Sum of energies : -0.16564824 *************************************************************** t = 3514.0156, step = 85 E = -0.165649, N = 0.9981 *************************************************************** D_2 + F: 0.848733 DF + D: 0.151267 Degree of freedom : D-D Position : 1.737358 +/- 0.663731 Momentum : 0.591679 +/- 4.227929 Uncertainty product : 2.806206 Degree of freedom : D-F Position : 3.344738 +/- 0.961703 Momentum : -0.207106 +/- 6.872100 Uncertainty product : 6.608922 Potential energy : -0.17429324 +/- 0.012048 Kinetic energy : 0.00864451 +/- 0.012751 Sum of energies : -0.16564873 *************************************************************** t = 3555.3569, step = 86 E = -0.165650, N = 0.9978 *************************************************************** D_2 + F: 0.846066 DF + D: 0.153934 Degree of freedom : D-D Position : 1.748853 +/- 0.677395 Momentum : 0.355486 +/- 4.260599 Uncertainty product : 2.886110 Degree of freedom : D-F Position : 3.337571 +/- 0.961615 Momentum : -0.152620 +/- 6.826498 Uncertainty product : 6.564466 Potential energy : -0.17421211 +/- 0.012150 Kinetic energy : 0.00856251 +/- 0.012690 Sum of energies : -0.16564960 *************************************************************** t = 3596.6983, step = 87 E = -0.165651, N = 0.9975 *************************************************************** D_2 + F: 0.842460 DF + D: 0.157540 Degree of freedom : D-D Position : 1.754533 +/- 0.695097 Momentum : 0.150337 +/- 4.280097 Uncertainty product : 2.975083 Degree of freedom : D-F Position : 3.333436 +/- 0.964630 Momentum : -0.148397 +/- 6.792236 Uncertainty product : 6.551992 Potential energy : -0.17417066 +/- 0.012299 Kinetic energy : 0.00851989 +/- 0.012709 Sum of energies : -0.16565077 *************************************************************** t = 3638.0397, step = 88 E = -0.165652, N = 0.9970 *************************************************************** D_2 + F: 0.838118 DF + D: 0.161882 Degree of freedom : D-D Position : 1.756303 +/- 0.716231 Momentum : 0.044257 +/- 4.335452 Uncertainty product : 3.105185 Degree of freedom : D-F Position : 3.331081 +/- 0.970709 Momentum : -0.175372 +/- 6.780240 Uncertainty product : 6.581638 Potential energy : -0.17427679 +/- 0.012406 Kinetic energy : 0.00862479 +/- 0.012797 Sum of energies : -0.16565200 *************************************************************** t = 3679.3810, step = 89 E = -0.165655, N = 0.9964 *************************************************************** D_2 + F: 0.833996 DF + D: 0.166004 Degree of freedom : D-D Position : 1.756717 +/- 0.739054 Momentum : 0.064823 +/- 4.421963 Uncertainty product : 3.268068 Degree of freedom : D-F Position : 3.329051 +/- 0.978991 Momentum : -0.206006 +/- 6.808976 Uncertainty product : 6.665924 Potential energy : -0.17452203 +/- 0.012461 Kinetic energy : 0.00886752 +/- 0.012923 Sum of energies : -0.16565451 *************************************************************** t = 3720.7224, step = 90 E = -0.165658, N = 0.9956 *************************************************************** D_2 + F: 0.829893 DF + D: 0.170107 Degree of freedom : D-D Position : 1.758536 +/- 0.762366 Momentum : 0.207765 +/- 4.499087 Uncertainty product : 3.429951 Degree of freedom : D-F Position : 3.326042 +/- 0.988181 Momentum : -0.216177 +/- 6.892619 Uncertainty product : 6.811155 Potential energy : -0.17483042 +/- 0.012563 Kinetic energy : 0.00917238 +/- 0.013145 Sum of energies : -0.16565803 *************************************************************** t = 3762.0637, step = 91 E = -0.165662, N = 0.9946 *************************************************************** D_2 + F: 0.825563 DF + D: 0.174437 Degree of freedom : D-D Position : 1.763913 +/- 0.784849 Momentum : 0.444495 +/- 4.523366 Uncertainty product : 3.550160 Degree of freedom : D-F Position : 3.321239 +/- 0.997006 Momentum : -0.190349 +/- 7.014352 Uncertainty product : 6.993350 Potential energy : -0.17508571 +/- 0.012738 Kinetic energy : 0.00942364 +/- 0.013423 Sum of energies : -0.16566207 *************************************************************** t = 3803.4051, step = 92 E = -0.165667, N = 0.9934 *************************************************************** D_2 + F: 0.821286 DF + D: 0.178714 Degree of freedom : D-D Position : 1.774004 +/- 0.804889 Momentum : 0.729404 +/- 4.465350 Uncertainty product : 3.594112 Degree of freedom : D-F Position : 3.314374 +/- 1.004220 Momentum : -0.120354 +/- 7.143254 Uncertainty product : 7.173396 Potential energy : -0.17518130 +/- 0.012980 Kinetic energy : 0.00951384 +/- 0.013627 Sum of energies : -0.16566746 *************************************************************** t = 3844.7465, step = 93 E = -0.165673, N = 0.9923 *************************************************************** D_2 + F: 0.817365 DF + D: 0.182635 Degree of freedom : D-D Position : 1.789221 +/- 0.821903 Momentum : 1.005713 +/- 4.357585 Uncertainty product : 3.581510 Degree of freedom : D-F Position : 3.305603 +/- 1.008805 Momentum : -0.009354 +/- 7.266149 Uncertainty product : 7.330127 Potential energy : -0.17518617 +/- 0.013285 Kinetic energy : 0.00951319 +/- 0.013810 Sum of energies : -0.16567298 *************************************************************** t = 3886.0878, step = 94 E = -0.165678, N = 0.9911 *************************************************************** D_2 + F: 0.814135 DF + D: 0.185865 Degree of freedom : D-D Position : 1.808579 +/- 0.835915 Momentum : 1.202187 +/- 4.303427 Uncertainty product : 3.597299 Degree of freedom : D-F Position : 3.295656 +/- 1.010528 Momentum : 0.127710 +/- 7.366921 Uncertainty product : 7.444477 Potential energy : -0.17529374 +/- 0.013418 Kinetic energy : 0.00961613 +/- 0.013979 Sum of energies : -0.16567760 *************************************************************** t = 3927.4292, step = 95 E = -0.165681, N = 0.9900 *************************************************************** D_2 + F: 0.811383 DF + D: 0.188617 Degree of freedom : D-D Position : 1.829445 +/- 0.848029 Momentum : 1.258784 +/- 4.338261 Uncertainty product : 3.678970 Degree of freedom : D-F Position : 3.285923 +/- 1.010333 Momentum : 0.273849 +/- 7.422451 Uncertainty product : 7.499147 Potential energy : -0.17548536 +/- 0.013462 Kinetic energy : 0.00980392 +/- 0.014145 Sum of energies : -0.16568144 *************************************************************** t = 3968.7705, step = 96 E = -0.165685, N = 0.9888 *************************************************************** D_2 + F: 0.808802 DF + D: 0.191198 Degree of freedom : D-D Position : 1.848360 +/- 0.860252 Momentum : 1.169255 +/- 4.414593 Uncertainty product : 3.797662 Degree of freedom : D-F Position : 3.278092 +/- 1.009932 Momentum : 0.415591 +/- 7.426608 Uncertainty product : 7.500368 Potential energy : -0.17561661 +/- 0.013470 Kinetic energy : 0.00993168 +/- 0.014213 Sum of energies : -0.16568493 *************************************************************** t = 4010.1119, step = 97 E = -0.165688, N = 0.9877 *************************************************************** D_2 + F: 0.806494 DF + D: 0.193506 Degree of freedom : D-D Position : 1.862454 +/- 0.874299 Momentum : 0.987580 +/- 4.478047 Uncertainty product : 3.915150 Degree of freedom : D-F Position : 3.273471 +/- 1.010819 Momentum : 0.544998 +/- 7.383110 Uncertainty product : 7.462987 Potential energy : -0.17559087 +/- 0.013500 Kinetic energy : 0.00990259 +/- 0.014152 Sum of energies : -0.16568827 *************************************************************** t = 4051.4533, step = 98 E = -0.165692, N = 0.9864 *************************************************************** D_2 + F: 0.804614 DF + D: 0.195386 Degree of freedom : D-D Position : 1.870522 +/- 0.890472 Momentum : 0.799707 +/- 4.506970 Uncertainty product : 4.013329 Degree of freedom : D-F Position : 3.272490 +/- 1.013478 Momentum : 0.657368 +/- 7.326868 Uncertainty product : 7.425618 Potential energy : -0.17546297 +/- 0.013630 Kinetic energy : 0.00977135 +/- 0.014084 Sum of energies : -0.16569162 *************************************************************** t = 4092.7946, step = 99 E = -0.165696, N = 0.9850 *************************************************************** D_2 + F: 0.802676 DF + D: 0.197324 Degree of freedom : D-D Position : 1.873312 +/- 0.907606 Momentum : 0.680548 +/- 4.543353 Uncertainty product : 4.123573 Degree of freedom : D-F Position : 3.274586 +/- 1.017374 Momentum : 0.744299 +/- 7.300343 Uncertainty product : 7.427180 Potential energy : -0.17543819 +/- 0.013730 Kinetic energy : 0.00974231 +/- 0.014100 Sum of energies : -0.16569588 *************************************************************** t = 4134.1360, step = 100 E = -0.165700, N = 0.9834 *************************************************************** D_2 + F: 0.800347 DF + D: 0.199653 Degree of freedom : D-D Position : 1.873164 +/- 0.924761 Momentum : 0.664725 +/- 4.617889 Uncertainty product : 4.270444 Degree of freedom : D-F Position : 3.278479 +/- 1.021816 Momentum : 0.798985 +/- 7.303634 Uncertainty product : 7.462969 Potential energy : -0.17558713 +/- 0.013716 Kinetic energy : 0.00988670 +/- 0.014145 Sum of energies : -0.16570043 *************************************************************** Saving last snapshot to file : wave_surface.jpg Saving last snapshot to file : wave_surface.fig *************************************************************** *************************************************************** Elapsed seconds : 4.41094e+01 seconds *************************************************************** Date : 11-Jan-2024 Time : 20:59:33.54